Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/373/Gau-949561.inp" -scrdir="/scratch/webmo-77271/373/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 949562. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2025 ****************************************** %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=160GB ---------------------------------------------------------------------- #N wB97XD/def2tzvp OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmo nic,vibrot) int=ultrafine ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,80=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ C5H7O2N N-methylsuccinimide Cs ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 C 4 B6 5 A5 1 D4 0 H 7 B7 4 A6 5 D5 0 H 7 B8 4 A7 5 D6 0 H 7 B9 4 A8 5 D7 0 O 3 B10 4 A9 5 D8 0 H 2 B11 1 A10 5 D9 0 H 2 B12 1 A11 5 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52648 B2 1.51637 B3 1.38566 B4 1.51591 B5 1.20161 B6 1.44498 B7 1.08946 B8 1.08946 B9 1.08739 B10 1.20126 B11 1.08946 B12 1.08946 B13 1.08941 B14 1.08941 A1 105.244 A2 107.90054 A3 105.03674 A4 127.61974 A5 122.5896 A6 110.10286 A7 110.10286 A8 107.79738 A9 124.85769 A10 113.61858 A11 113.61858 A12 113.61514 A13 113.61514 D1 0. D2 0. D3 180. D4 180. D5 -59.85664 D6 59.85664 D7 180. D8 180. D9 118.50282 D10 -118.50282 D11 118.49439 D12 -118.49439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 estimate D2E/DX2 ! ! R2 R(1,5) 1.5159 estimate D2E/DX2 ! ! R3 R(1,14) 1.0894 estimate D2E/DX2 ! ! R4 R(1,15) 1.0894 estimate D2E/DX2 ! ! R5 R(2,3) 1.5164 estimate D2E/DX2 ! ! R6 R(2,12) 1.0895 estimate D2E/DX2 ! ! R7 R(2,13) 1.0895 estimate D2E/DX2 ! ! R8 R(3,4) 1.3857 estimate D2E/DX2 ! ! R9 R(3,11) 1.2013 estimate D2E/DX2 ! ! R10 R(4,5) 1.3835 estimate D2E/DX2 ! ! R11 R(4,7) 1.445 estimate D2E/DX2 ! ! R12 R(5,6) 1.2016 estimate D2E/DX2 ! ! R13 R(7,8) 1.0895 estimate D2E/DX2 ! ! R14 R(7,9) 1.0895 estimate D2E/DX2 ! ! R15 R(7,10) 1.0874 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.0367 estimate D2E/DX2 ! ! A2 A(2,1,14) 113.6151 estimate D2E/DX2 ! ! A3 A(2,1,15) 113.6151 estimate D2E/DX2 ! ! A4 A(5,1,14) 108.5556 estimate D2E/DX2 ! ! A5 A(5,1,15) 108.5556 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.2717 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.244 estimate D2E/DX2 ! ! A8 A(1,2,12) 113.6186 estimate D2E/DX2 ! ! A9 A(1,2,13) 113.6186 estimate D2E/DX2 ! ! A10 A(3,2,12) 108.4515 estimate D2E/DX2 ! ! A11 A(3,2,13) 108.4515 estimate D2E/DX2 ! ! A12 A(12,2,13) 107.2552 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.9005 estimate D2E/DX2 ! ! A14 A(2,3,11) 127.2418 estimate D2E/DX2 ! ! A15 A(4,3,11) 124.8577 estimate D2E/DX2 ! ! A16 A(3,4,5) 113.7011 estimate D2E/DX2 ! ! A17 A(3,4,7) 123.7093 estimate D2E/DX2 ! ! A18 A(5,4,7) 122.5896 estimate D2E/DX2 ! ! A19 A(1,5,4) 108.1177 estimate D2E/DX2 ! ! A20 A(1,5,6) 127.6197 estimate D2E/DX2 ! ! A21 A(4,5,6) 124.2626 estimate D2E/DX2 ! ! A22 A(4,7,8) 110.1029 estimate D2E/DX2 ! ! A23 A(4,7,9) 110.1029 estimate D2E/DX2 ! ! A24 A(4,7,10) 107.7974 estimate D2E/DX2 ! ! A25 A(8,7,9) 108.6007 estimate D2E/DX2 ! ! A26 A(8,7,10) 110.1177 estimate D2E/DX2 ! ! A27 A(9,7,10) 110.1177 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,12) 118.5028 estimate D2E/DX2 ! ! D3 D(5,1,2,13) -118.5028 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 118.4944 estimate D2E/DX2 ! ! D5 D(14,1,2,12) -123.0028 estimate D2E/DX2 ! ! D6 D(14,1,2,13) -0.0084 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -118.4944 estimate D2E/DX2 ! ! D8 D(15,1,2,12) 0.0084 estimate D2E/DX2 ! ! D9 D(15,1,2,13) 123.0028 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(14,1,5,4) -121.8511 estimate D2E/DX2 ! ! D13 D(14,1,5,6) 58.1489 estimate D2E/DX2 ! ! D14 D(15,1,5,4) 121.8511 estimate D2E/DX2 ! ! D15 D(15,1,5,6) -58.1489 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D18 D(12,2,3,4) -121.9169 estimate D2E/DX2 ! ! D19 D(12,2,3,11) 58.0831 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 121.9169 estimate D2E/DX2 ! ! D21 D(13,2,3,11) -58.0831 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D24 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D25 D(11,3,4,7) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D27 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D29 D(7,4,5,6) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,7,8) 120.1434 estimate D2E/DX2 ! ! D31 D(3,4,7,9) -120.1434 estimate D2E/DX2 ! ! D32 D(3,4,7,10) 0.0 estimate D2E/DX2 ! ! D33 D(5,4,7,8) -59.8566 estimate D2E/DX2 ! ! D34 D(5,4,7,9) 59.8566 estimate D2E/DX2 ! ! D35 D(5,4,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.526482 3 6 0 1.463017 0.000000 1.925182 4 7 0 2.220631 0.000000 0.764976 5 6 0 1.464002 0.000000 -0.393285 6 8 0 1.925445 0.000000 -1.502757 7 6 0 3.665545 0.000000 0.750732 8 1 0 4.034916 -0.884734 0.233309 9 1 0 4.034916 0.884734 0.233309 10 1 0 4.008096 0.000000 1.782753 11 8 0 1.912972 0.000000 3.038985 12 1 0 -0.476341 0.877208 1.962969 13 1 0 -0.476341 -0.877208 1.962969 14 1 0 -0.476204 -0.877264 -0.436408 15 1 0 -0.476204 0.877264 -0.436408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526482 0.000000 3 C 2.418004 1.516370 0.000000 4 N 2.348700 2.347572 1.385661 0.000000 5 C 1.515907 2.414292 2.318466 1.383494 0.000000 6 O 2.442461 3.589377 3.458989 2.286864 1.201607 7 C 3.741633 3.746733 2.496089 1.444984 2.481041 8 H 4.137358 4.328464 3.203101 2.087356 2.790156 9 H 4.137358 4.328464 3.203101 2.087356 2.790156 10 H 4.386689 4.016280 2.549062 2.056916 3.347769 11 O 3.590946 2.438673 1.201257 2.294727 3.461509 12 H 2.202190 1.089456 2.128856 3.078691 3.175902 13 H 2.202190 1.089456 2.128856 3.078691 3.175902 14 H 1.089410 2.202113 3.179194 3.079909 2.129754 15 H 1.089410 2.202113 3.179194 3.079909 2.129754 6 7 8 9 10 6 O 0.000000 7 C 2.847132 0.000000 8 H 2.871680 1.089457 0.000000 9 H 2.871680 1.089457 1.769468 0.000000 10 H 3.889989 1.087386 1.784447 1.784447 0.000000 11 O 4.541759 2.882293 3.627288 3.627288 2.442880 12 H 4.306893 4.403888 5.142723 4.831482 4.572980 13 H 4.306893 4.403888 4.831482 5.142723 4.572980 14 H 2.770309 4.396929 4.560568 4.889106 5.079687 15 H 2.770309 4.396929 4.889106 4.560568 5.079687 11 12 13 14 15 11 O 0.000000 12 H 2.763353 0.000000 13 H 2.763353 1.754416 0.000000 14 H 4.307680 2.972403 2.399377 0.000000 15 H 4.307680 2.399377 2.972403 1.754528 0.000000 Stoichiometry C5H7NO2 Framework group CS[SG(C5HNO2),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759207 -1.601643 0.000000 2 6 0 -0.767270 -1.597679 0.000000 3 6 0 -1.162169 -0.133632 0.000000 4 7 0 -0.000000 0.620967 0.000000 5 6 0 1.156292 -0.138667 0.000000 6 8 0 2.266959 0.319893 0.000000 7 6 0 0.017996 2.065839 0.000000 8 1 0 0.536377 2.433865 0.884734 9 1 0 0.536377 2.433865 -0.884734 10 1 0 -1.013132 2.411069 0.000000 11 8 0 -2.274800 0.319214 0.000000 12 1 0 -1.204992 -2.072885 -0.877208 13 1 0 -1.204992 -2.072885 0.877208 14 1 0 1.194377 -2.078979 0.877264 15 1 0 1.194377 -2.078979 -0.877264 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1278764 2.2631309 1.3458033 Standard basis: def2TZVP (5D, 7F) There are 223 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 191 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4045313426 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 378.3974487307 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 191 99 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 191 99 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -400.014765943 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0044 ********************************************************************** 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') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.24146 -19.24095 -14.49556 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31586 -10.31547 -1.18329 -1.16132 Alpha occ. eigenvalues -- -1.06943 -0.93097 -0.82041 -0.80127 -0.72711 Alpha occ. eigenvalues -- -0.65000 -0.61327 -0.57864 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53014 -0.51866 -0.51038 -0.50051 -0.49152 Alpha occ. eigenvalues -- -0.48233 -0.44119 -0.37998 -0.36691 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08707 0.09789 0.12872 0.14751 Alpha virt. eigenvalues -- 0.16104 0.18183 0.18747 0.19705 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23702 0.25291 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29008 0.32267 0.32791 0.35101 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37853 0.39364 0.39847 Alpha virt. eigenvalues -- 0.39911 0.43301 0.44802 0.46433 0.47183 Alpha virt. eigenvalues -- 0.47720 0.49330 0.50019 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53036 0.53038 0.54279 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58393 0.60546 0.61653 0.62998 0.64003 Alpha virt. eigenvalues -- 0.64196 0.65679 0.66955 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76905 0.79793 0.81155 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88366 0.90039 0.93991 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01692 1.02972 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09308 1.11552 1.12054 Alpha virt. eigenvalues -- 1.12254 1.13734 1.18327 1.19965 1.22172 Alpha virt. eigenvalues -- 1.27718 1.29324 1.33353 1.38906 1.41992 Alpha virt. eigenvalues -- 1.44573 1.47653 1.50563 1.51763 1.56390 Alpha virt. eigenvalues -- 1.57229 1.58217 1.59195 1.59974 1.62679 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64817 1.67425 1.71067 Alpha virt. eigenvalues -- 1.73209 1.74417 1.75037 1.77185 1.79563 Alpha virt. eigenvalues -- 1.83767 1.84654 1.89209 1.89629 1.92079 Alpha virt. eigenvalues -- 1.95416 1.99035 2.01633 2.02555 2.04945 Alpha virt. eigenvalues -- 2.08531 2.09564 2.11236 2.14302 2.14409 Alpha virt. eigenvalues -- 2.20750 2.26213 2.28287 2.29410 2.30209 Alpha virt. eigenvalues -- 2.30438 2.35803 2.36150 2.40530 2.40647 Alpha virt. eigenvalues -- 2.43203 2.46504 2.48225 2.49564 2.50474 Alpha virt. eigenvalues -- 2.52172 2.56098 2.56842 2.57671 2.61295 Alpha virt. eigenvalues -- 2.65886 2.66255 2.68932 2.70469 2.72331 Alpha virt. eigenvalues -- 2.78483 2.80536 2.80642 2.88152 2.89754 Alpha virt. eigenvalues -- 2.91124 2.94540 2.95291 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00356 3.03630 3.03895 3.04530 3.05676 Alpha virt. eigenvalues -- 3.10668 3.12883 3.14592 3.15117 3.18494 Alpha virt. eigenvalues -- 3.23292 3.23451 3.24658 3.27193 3.29191 Alpha virt. eigenvalues -- 3.29777 3.30313 3.31882 3.32116 3.33627 Alpha virt. eigenvalues -- 3.37074 3.39053 3.41931 3.42543 3.43009 Alpha virt. eigenvalues -- 3.46950 3.48637 3.50968 3.52378 3.58068 Alpha virt. eigenvalues -- 3.59457 3.59765 3.61991 3.62036 3.67366 Alpha virt. eigenvalues -- 3.69370 3.71516 3.73501 3.86459 3.87428 Alpha virt. eigenvalues -- 3.90371 3.92723 3.93368 3.99183 3.99874 Alpha virt. eigenvalues -- 4.08259 4.13089 4.15422 4.17165 4.21468 Alpha virt. eigenvalues -- 4.25303 4.26088 4.30770 4.31699 4.34103 Alpha virt. eigenvalues -- 4.37591 4.42632 4.47407 4.52551 4.54233 Alpha virt. eigenvalues -- 4.63301 4.67390 4.82354 4.86555 4.90612 Alpha virt. eigenvalues -- 4.90709 4.91525 5.04588 5.06106 5.16430 Alpha virt. eigenvalues -- 5.19839 5.23366 5.25224 5.33712 5.33835 Alpha virt. eigenvalues -- 5.34802 5.38578 5.41361 5.64665 5.70507 Alpha virt. eigenvalues -- 5.74386 5.78330 5.80416 5.81637 5.95239 Alpha virt. eigenvalues -- 6.12362 6.26626 6.27668 6.45227 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56437 6.63451 6.64078 6.81796 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98631 7.12338 7.16861 Alpha virt. eigenvalues -- 7.19543 7.20567 22.53676 22.55761 22.65963 Alpha virt. eigenvalues -- 23.29477 23.65167 32.94787 44.03435 44.04074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249561 0.063931 0.003650 -0.090242 0.266005 -0.076419 2 C 0.063931 5.264519 0.265341 -0.116664 0.020043 0.005008 3 C 0.003650 0.265341 4.649376 0.346225 -0.059472 0.001647 4 N -0.090242 -0.116664 0.346225 6.709041 0.309109 -0.113039 5 C 0.266005 0.020043 -0.059472 0.309109 4.659340 0.672317 6 O -0.076419 0.005008 0.001647 -0.113039 0.672317 7.831529 7 C 0.008859 0.002555 -0.051093 0.252437 -0.046146 0.014403 8 H -0.000326 -0.000103 0.004027 -0.034094 -0.006366 0.002083 9 H -0.000326 -0.000103 0.004027 -0.034094 -0.006366 0.002083 10 H -0.000858 0.003834 -0.016169 -0.035265 0.007892 0.000962 11 O 0.006081 -0.079003 0.669543 -0.103821 0.001544 -0.000163 12 H -0.008417 0.377320 -0.013203 0.002478 -0.001127 -0.000049 13 H -0.008417 0.377320 -0.013203 0.002478 -0.001127 -0.000049 14 H 0.375232 -0.008530 -0.000799 0.001778 -0.011548 0.002835 15 H 0.375232 -0.008530 -0.000799 0.001778 -0.011548 0.002835 7 8 9 10 11 12 1 C 0.008859 -0.000326 -0.000326 -0.000858 0.006081 -0.008417 2 C 0.002555 -0.000103 -0.000103 0.003834 -0.079003 0.377320 3 C -0.051093 0.004027 0.004027 -0.016169 0.669543 -0.013203 4 N 0.252437 -0.034094 -0.034094 -0.035265 -0.103821 0.002478 5 C -0.046146 -0.006366 -0.006366 0.007892 0.001544 -0.001127 6 O 0.014403 0.002083 0.002083 0.000962 -0.000163 -0.000049 7 C 4.873095 0.410529 0.410529 0.407302 -0.010231 -0.000108 8 H 0.410529 0.530149 -0.027264 -0.021234 0.000412 -0.000018 9 H 0.410529 -0.027264 0.530149 -0.021234 0.000412 0.000069 10 H 0.407302 -0.021234 -0.021234 0.489432 0.019594 -0.000078 11 O -0.010231 0.000412 0.000412 0.019594 7.841620 0.002941 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002941 0.528143 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002941 -0.013921 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000058 -0.007735 13 14 15 1 C -0.008417 0.375232 0.375232 2 C 0.377320 -0.008530 -0.008530 3 C -0.013203 -0.000799 -0.000799 4 N 0.002478 0.001778 0.001778 5 C -0.001127 -0.011548 -0.011548 6 O -0.000049 0.002835 0.002835 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002941 -0.000058 -0.000058 12 H -0.013921 0.000929 -0.007735 13 H 0.528143 -0.007735 0.000929 14 H -0.007735 0.530236 -0.014445 15 H 0.000929 -0.014445 0.530236 Mulliken charges: 1 1 C -0.163544 2 C -0.166938 3 C 0.210903 4 N -0.098107 5 C 0.207450 6 O -0.345982 7 C -0.271850 8 H 0.142091 9 H 0.142091 10 H 0.165845 11 O -0.351752 12 H 0.132777 13 H 0.132777 14 H 0.132119 15 H 0.132119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100695 2 C 0.098616 3 C 0.210903 4 N -0.098107 5 C 0.207450 6 O -0.345982 7 C 0.178176 11 O -0.351752 Electronic spatial extent (au): = 870.7619 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0265 Y= -1.6154 Z= 0.0000 Tot= 1.6157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2840 YY= -38.8558 ZZ= -44.0659 XY= -0.0627 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5488 YY= 9.8795 ZZ= 4.6693 XY= -0.0627 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5790 YYY= 5.8382 ZZZ= -0.0000 XYY= -0.2025 XXY= -8.2219 XXZ= -0.0000 XZZ= 0.7098 YZZ= -1.1962 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5125 YYYY= -469.4519 ZZZZ= -60.1136 XXXY= -3.0681 XXXZ= 0.0000 YYYX= -1.4556 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9224 XXZZ= -96.1752 YYZZ= -83.7690 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5497 N-N= 3.783974487307D+02 E-N=-1.691763624468D+03 KE= 3.982470124714D+02 Symmetry A' KE= 3.811836373268D+02 Symmetry A" KE= 1.706337514460D+01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035142 -0.000000000 0.000028363 2 6 0.000023569 -0.000000000 -0.000029173 3 6 -0.000083151 0.000000000 0.000046667 4 7 0.000107051 0.000000000 0.000019459 5 6 -0.000054081 -0.000000000 -0.000052430 6 8 -0.000003677 0.000000000 -0.000002081 7 6 -0.000046937 0.000000000 0.000019825 8 1 0.000003237 -0.000024952 -0.000010978 9 1 0.000003237 0.000024952 -0.000010978 10 1 0.000009116 0.000000000 -0.000009510 11 8 0.000000032 -0.000000000 -0.000011313 12 1 0.000000973 -0.000009001 0.000000455 13 1 0.000000973 0.000009001 0.000000455 14 1 0.000002257 -0.000016936 0.000005620 15 1 0.000002257 0.000016936 0.000005620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107051 RMS 0.000028002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058049 RMS 0.000014620 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00509 0.00967 0.01093 0.01097 0.01275 Eigenvalues --- 0.01691 0.04030 0.04078 0.05347 0.05685 Eigenvalues --- 0.07650 0.07839 0.08503 0.08636 0.08687 Eigenvalues --- 0.10786 0.16000 0.16000 0.16000 0.22675 Eigenvalues --- 0.24798 0.25000 0.25000 0.25000 0.29068 Eigenvalues --- 0.29643 0.30681 0.34875 0.34875 0.34876 Eigenvalues --- 0.34876 0.34881 0.34881 0.35116 0.38910 Eigenvalues --- 0.45425 0.47130 1.04020 1.04194 RFO step: Lambda=-5.16979920D-08 EMin= 5.08824219D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009440 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.47D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88463 -0.00003 0.00000 -0.00012 -0.00012 2.88452 R2 2.86465 -0.00003 0.00000 -0.00010 -0.00010 2.86455 R3 2.05869 0.00001 0.00000 0.00003 0.00003 2.05872 R4 2.05869 0.00001 0.00000 0.00003 0.00003 2.05872 R5 2.86552 -0.00003 0.00000 -0.00011 -0.00011 2.86542 R6 2.05877 -0.00001 0.00000 -0.00002 -0.00002 2.05875 R7 2.05877 -0.00001 0.00000 -0.00002 -0.00002 2.05875 R8 2.61852 0.00006 0.00000 0.00013 0.00013 2.61865 R9 2.27005 -0.00001 0.00000 -0.00001 -0.00001 2.27004 R10 2.61442 0.00005 0.00000 0.00012 0.00012 2.61454 R11 2.73062 -0.00003 0.00000 -0.00008 -0.00008 2.73054 R12 2.27071 0.00000 0.00000 0.00000 0.00000 2.27071 R13 2.05878 0.00003 0.00000 0.00008 0.00008 2.05885 R14 2.05878 0.00003 0.00000 0.00008 0.00008 2.05885 R15 2.05486 -0.00001 0.00000 -0.00002 -0.00002 2.05485 A1 1.83324 0.00003 0.00000 0.00008 0.00008 1.83331 A2 1.98296 -0.00001 0.00000 -0.00007 -0.00007 1.98289 A3 1.98296 -0.00001 0.00000 -0.00007 -0.00007 1.98289 A4 1.89465 -0.00001 0.00000 -0.00003 -0.00003 1.89462 A5 1.89465 -0.00001 0.00000 -0.00003 -0.00003 1.89462 A6 1.87224 0.00001 0.00000 0.00012 0.00012 1.87237 A7 1.83685 0.00001 0.00000 0.00003 0.00003 1.83688 A8 1.98302 -0.00000 0.00000 0.00001 0.00001 1.98303 A9 1.98302 -0.00000 0.00000 0.00001 0.00001 1.98303 A10 1.89284 -0.00000 0.00000 0.00000 0.00000 1.89284 A11 1.89284 -0.00000 0.00000 0.00000 0.00000 1.89284 A12 1.87196 -0.00000 0.00000 -0.00005 -0.00005 1.87190 A13 1.88322 -0.00000 0.00000 -0.00000 -0.00000 1.88322 A14 2.22079 0.00001 0.00000 0.00002 0.00002 2.22081 A15 2.17918 -0.00000 0.00000 -0.00002 -0.00002 2.17916 A16 1.98446 -0.00002 0.00000 -0.00007 -0.00007 1.98439 A17 2.15914 0.00004 0.00000 0.00014 0.00014 2.15928 A18 2.13959 -0.00002 0.00000 -0.00008 -0.00008 2.13951 A19 1.88701 -0.00001 0.00000 -0.00003 -0.00003 1.88697 A20 2.22738 0.00000 0.00000 0.00000 0.00000 2.22739 A21 2.16879 0.00001 0.00000 0.00003 0.00003 2.16882 A22 1.92166 -0.00001 0.00000 -0.00006 -0.00006 1.92159 A23 1.92166 -0.00001 0.00000 -0.00006 -0.00006 1.92159 A24 1.88142 0.00002 0.00000 0.00012 0.00012 1.88154 A25 1.89544 0.00001 0.00000 0.00004 0.00004 1.89548 A26 1.92192 -0.00000 0.00000 -0.00002 -0.00002 1.92190 A27 1.92192 -0.00000 0.00000 -0.00002 -0.00002 1.92190 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.06826 0.00000 0.00000 0.00003 0.00003 2.06829 D3 -2.06826 -0.00000 0.00000 -0.00003 -0.00003 -2.06829 D4 2.06812 0.00000 0.00000 -0.00003 -0.00003 2.06809 D5 -2.14680 0.00000 0.00000 -0.00000 -0.00000 -2.14681 D6 -0.00015 -0.00000 0.00000 -0.00006 -0.00006 -0.00020 D7 -2.06812 -0.00000 0.00000 0.00003 0.00003 -2.06809 D8 0.00015 0.00000 0.00000 0.00006 0.00006 0.00020 D9 2.14680 -0.00000 0.00000 0.00000 0.00000 2.14681 D10 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.12670 0.00000 0.00000 0.00005 0.00005 -2.12665 D13 1.01489 0.00000 0.00000 0.00005 0.00005 1.01494 D14 2.12670 -0.00000 0.00000 -0.00005 -0.00005 2.12665 D15 -1.01489 -0.00000 0.00000 -0.00005 -0.00005 -1.01494 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.12785 -0.00000 0.00000 -0.00003 -0.00003 -2.12788 D19 1.01374 -0.00000 0.00000 -0.00003 -0.00003 1.01371 D20 2.12785 0.00000 0.00000 0.00003 0.00003 2.12788 D21 -1.01374 0.00000 0.00000 0.00003 0.00003 -1.01371 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D30 2.09690 0.00000 0.00000 0.00002 0.00002 2.09691 D31 -2.09690 -0.00000 0.00000 -0.00002 -0.00002 -2.09691 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -1.04470 0.00000 0.00000 0.00002 0.00002 -1.04468 D34 1.04470 -0.00000 0.00000 -0.00002 -0.00002 1.04468 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-2.584901D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000079 0.000000 0.000029 2 6 0 -0.000004 0.000000 1.526450 3 6 0 1.462925 0.000000 1.925254 4 7 0 2.220669 -0.000000 0.765051 5 6 0 1.464023 0.000000 -0.393272 6 8 0 1.925444 -0.000000 -1.502753 7 6 0 3.665539 -0.000000 0.750715 8 1 0 4.034824 -0.884779 0.233223 9 1 0 4.034824 0.884779 0.233223 10 1 0 4.008282 -0.000000 1.782663 11 8 0 1.912807 -0.000000 3.039081 12 1 0 -0.476386 0.877182 1.962915 13 1 0 -0.476386 -0.877182 1.962915 14 1 0 -0.476097 -0.877317 -0.436344 15 1 0 -0.476097 0.877317 -0.436344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526420 0.000000 3 C 2.417935 1.516314 0.000000 4 N 2.348675 2.347577 1.385729 0.000000 5 C 1.515855 2.414271 2.318526 1.383555 0.000000 6 O 2.442414 3.589348 3.459068 2.286940 1.201607 7 C 3.741541 3.746728 2.496207 1.444942 2.481004 8 H 4.137195 4.328407 3.203196 2.087303 2.790045 9 H 4.137195 4.328407 3.203196 2.087303 2.790045 10 H 4.386739 4.016467 2.549348 2.056963 3.347828 11 O 3.590872 2.438627 1.201251 2.294774 3.461567 12 H 2.202133 1.089445 2.128801 3.078706 3.175886 13 H 2.202133 1.089445 2.128801 3.078706 3.175886 14 H 1.089426 2.202023 3.179093 3.079866 2.129695 15 H 1.089426 2.202023 3.179093 3.079866 2.129695 6 7 8 9 10 6 O 0.000000 7 C 2.847113 0.000000 8 H 2.871573 1.089497 0.000000 9 H 2.871573 1.089497 1.769558 0.000000 10 H 3.890010 1.087378 1.784462 1.784462 0.000000 11 O 4.541851 2.882479 3.627482 3.627482 2.443276 12 H 4.306866 4.403910 5.142700 4.831450 4.573203 13 H 4.306866 4.403910 4.831450 5.142700 4.573203 14 H 2.770255 4.396810 4.560349 4.888937 5.079698 15 H 2.770255 4.396810 4.888937 4.560349 5.079698 11 12 13 14 15 11 O 0.000000 12 H 2.763300 0.000000 13 H 2.763300 1.754364 0.000000 14 H 4.307565 2.972324 2.399259 0.000000 15 H 4.307565 2.399259 2.972324 1.754633 0.000000 Stoichiometry C5H7NO2 Framework group CS[SG(C5HNO2),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759073 -1.601610 -0.000000 2 6 0 -0.767342 -1.597606 -0.000000 3 6 0 -1.162227 -0.133614 -0.000000 4 7 0 -0.000000 0.621020 0.000000 5 6 0 1.156292 -0.138725 -0.000000 6 8 0 2.267006 0.319724 0.000000 7 6 0 0.018205 2.065847 0.000000 8 1 0 0.536684 2.433745 0.884779 9 1 0 0.536684 2.433745 -0.884779 10 1 0 -1.012822 2.411352 0.000000 11 8 0 -2.274846 0.319249 0.000000 12 1 0 -1.205082 -2.072817 -0.877182 13 1 0 -1.205082 -2.072817 0.877182 14 1 0 1.194169 -2.078952 0.877317 15 1 0 1.194169 -2.078952 -0.877317 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1279614 2.2630586 1.3457953 Standard basis: def2TZVP (5D, 7F) There are 223 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 191 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040999996 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 378.3970172284 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 191 99 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 191 99 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000031 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') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765976 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0044 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001606 0.000000000 -0.000000290 2 6 0.000012605 0.000000000 -0.000009575 3 6 -0.000024983 -0.000000000 0.000018259 4 7 0.000034217 -0.000000000 0.000010646 5 6 -0.000016496 -0.000000000 -0.000015703 6 8 -0.000000485 0.000000000 0.000007235 7 6 -0.000017581 -0.000000000 -0.000006938 8 1 0.000003126 -0.000000404 -0.000000337 9 1 0.000003126 0.000000404 -0.000000337 10 1 0.000002766 0.000000000 -0.000001360 11 8 0.000004220 -0.000000000 -0.000009433 12 1 -0.000001192 -0.000000499 0.000003004 13 1 -0.000001192 0.000000499 0.000003004 14 1 0.000000133 -0.000000424 0.000000913 15 1 0.000000133 0.000000424 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034217 RMS 0.000008923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013850 RMS 0.000003638 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.30D-08 DEPred=-2.58D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 4.55D-04 DXMaxT set to 1.00D-01 ITU= 0 0 Eigenvalues --- 0.00509 0.00967 0.01093 0.01097 0.01275 Eigenvalues --- 0.01691 0.04030 0.04078 0.05262 0.05695 Eigenvalues --- 0.07668 0.07839 0.08503 0.08541 0.08733 Eigenvalues --- 0.10786 0.15580 0.16000 0.16527 0.22064 Eigenvalues --- 0.23005 0.24835 0.25000 0.25527 0.29271 Eigenvalues --- 0.29645 0.30200 0.34803 0.34875 0.34876 Eigenvalues --- 0.34880 0.34881 0.35105 0.35578 0.38124 Eigenvalues --- 0.42737 0.47157 1.04047 1.04182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.46308402D-09. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.08816071D-03 Quartic linear search produced a step of 0.12444. Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.96D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88452 -0.00000 -0.00001 0.00001 -0.00001 2.88451 R2 2.86455 -0.00001 -0.00001 -0.00001 -0.00002 2.86453 R3 2.05872 0.00000 0.00000 -0.00000 0.00000 2.05872 R4 2.05872 0.00000 0.00000 -0.00000 0.00000 2.05872 R5 2.86542 -0.00001 -0.00001 -0.00001 -0.00002 2.86539 R6 2.05875 0.00000 -0.00000 0.00001 0.00000 2.05876 R7 2.05875 0.00000 -0.00000 0.00001 0.00000 2.05876 R8 2.61865 0.00001 0.00002 0.00002 0.00003 2.61868 R9 2.27004 -0.00001 -0.00000 -0.00001 -0.00001 2.27003 R10 2.61454 0.00001 0.00001 0.00002 0.00004 2.61458 R11 2.73054 -0.00001 -0.00001 -0.00002 -0.00003 2.73052 R12 2.27071 -0.00001 0.00000 -0.00001 -0.00001 2.27070 R13 2.05885 0.00000 0.00001 -0.00000 0.00000 2.05886 R14 2.05885 0.00000 0.00001 -0.00000 0.00000 2.05886 R15 2.05485 0.00000 -0.00000 0.00000 0.00000 2.05485 A1 1.83331 0.00000 0.00001 -0.00001 -0.00000 1.83331 A2 1.98289 -0.00000 -0.00001 0.00001 0.00000 1.98289 A3 1.98289 -0.00000 -0.00001 0.00001 0.00000 1.98289 A4 1.89462 -0.00000 -0.00000 0.00001 0.00000 1.89462 A5 1.89462 -0.00000 -0.00000 0.00001 0.00000 1.89462 A6 1.87237 0.00000 0.00002 -0.00002 -0.00001 1.87236 A7 1.83688 0.00000 0.00000 0.00002 0.00002 1.83690 A8 1.98303 -0.00000 0.00000 0.00001 0.00001 1.98304 A9 1.98303 -0.00000 0.00000 0.00001 0.00001 1.98304 A10 1.89284 -0.00000 0.00000 -0.00001 -0.00001 1.89283 A11 1.89284 -0.00000 0.00000 -0.00001 -0.00001 1.89283 A12 1.87190 -0.00000 -0.00001 -0.00001 -0.00002 1.87188 A13 1.88322 -0.00000 -0.00000 -0.00000 -0.00000 1.88322 A14 2.22081 0.00001 0.00000 0.00003 0.00004 2.22084 A15 2.17916 -0.00001 -0.00000 -0.00003 -0.00003 2.17913 A16 1.98439 -0.00001 -0.00001 -0.00002 -0.00003 1.98437 A17 2.15928 0.00001 0.00002 0.00003 0.00005 2.15933 A18 2.13951 -0.00000 -0.00001 -0.00001 -0.00002 2.13949 A19 1.88697 0.00000 -0.00000 0.00002 0.00001 1.88699 A20 2.22739 0.00000 0.00000 0.00001 0.00001 2.22739 A21 2.16882 -0.00000 0.00000 -0.00003 -0.00002 2.16880 A22 1.92159 0.00000 -0.00001 0.00004 0.00003 1.92162 A23 1.92159 0.00000 -0.00001 0.00004 0.00003 1.92162 A24 1.88154 0.00000 0.00002 -0.00001 0.00001 1.88155 A25 1.89548 -0.00000 0.00000 -0.00002 -0.00001 1.89547 A26 1.92190 -0.00000 -0.00000 -0.00002 -0.00002 1.92187 A27 1.92190 -0.00000 -0.00000 -0.00002 -0.00002 1.92187 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.06829 0.00000 0.00000 0.00000 0.00001 2.06830 D3 -2.06829 -0.00000 -0.00000 -0.00000 -0.00001 -2.06830 D4 2.06809 -0.00000 -0.00000 0.00000 0.00000 2.06809 D5 -2.14681 0.00000 -0.00000 0.00001 0.00001 -2.14680 D6 -0.00020 -0.00000 -0.00001 -0.00000 -0.00001 -0.00021 D7 -2.06809 0.00000 0.00000 -0.00000 -0.00000 -2.06809 D8 0.00020 0.00000 0.00001 0.00000 0.00001 0.00021 D9 2.14681 -0.00000 0.00000 -0.00001 -0.00001 2.14680 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.12665 0.00000 0.00001 -0.00001 -0.00000 -2.12665 D13 1.01494 0.00000 0.00001 -0.00001 -0.00000 1.01494 D14 2.12665 -0.00000 -0.00001 0.00001 0.00000 2.12665 D15 -1.01494 -0.00000 -0.00001 0.00001 0.00000 -1.01494 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.12788 -0.00000 -0.00000 -0.00001 -0.00002 -2.12790 D19 1.01371 -0.00000 -0.00000 -0.00001 -0.00002 1.01370 D20 2.12788 0.00000 0.00000 0.00001 0.00002 2.12790 D21 -1.01371 0.00000 0.00000 0.00001 0.00002 -1.01370 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 2.09691 -0.00000 0.00000 -0.00001 -0.00001 2.09691 D31 -2.09691 0.00000 -0.00000 0.00001 0.00001 -2.09691 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -1.04468 -0.00000 0.00000 -0.00001 -0.00001 -1.04469 D34 1.04468 0.00000 -0.00000 0.00001 0.00001 1.04469 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.008765D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000079 0.000000 0.000027 2 6 0 -0.000008 0.000000 1.526443 3 6 0 1.462901 0.000000 1.925276 4 7 0 2.220678 -0.000000 0.765074 5 6 0 1.464015 0.000000 -0.393261 6 8 0 1.925453 -0.000000 -1.502732 7 6 0 3.665535 -0.000000 0.750701 8 1 0 4.034836 -0.884776 0.233211 9 1 0 4.034836 0.884776 0.233211 10 1 0 4.008313 -0.000000 1.782638 11 8 0 1.912796 -0.000000 3.039093 12 1 0 -0.476397 0.877177 1.962915 13 1 0 -0.476397 -0.877177 1.962915 14 1 0 -0.476096 -0.877315 -0.436352 15 1 0 -0.476096 0.877315 -0.436352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526416 0.000000 3 C 2.417939 1.516302 0.000000 4 N 2.348693 2.347580 1.385747 0.000000 5 C 1.515844 2.414255 2.318537 1.383575 0.000000 6 O 2.442406 3.589331 3.459073 2.286941 1.201603 7 C 3.741534 3.746729 2.496241 1.444928 2.480995 8 H 4.137205 4.328422 3.203242 2.087313 2.790056 9 H 4.137205 4.328422 3.203242 2.087313 2.790056 10 H 4.386757 4.016500 2.549405 2.056957 3.347833 11 O 3.590878 2.438632 1.201247 2.294766 3.461568 12 H 2.202135 1.089447 2.128787 3.078714 3.175879 13 H 2.202135 1.089447 2.128787 3.078714 3.175879 14 H 1.089426 2.202022 3.179099 3.079886 2.129687 15 H 1.089426 2.202022 3.179099 3.079886 2.129687 6 7 8 9 10 6 O 0.000000 7 C 2.847076 0.000000 8 H 2.871553 1.089499 0.000000 9 H 2.871553 1.089499 1.769553 0.000000 10 H 3.889982 1.087378 1.784449 1.784449 0.000000 11 O 4.541842 2.882504 3.627514 3.627514 2.443332 12 H 4.306859 4.403919 5.142721 4.831476 4.573244 13 H 4.306859 4.403919 4.831476 5.142721 4.573244 14 H 2.770250 4.396803 4.560359 4.888945 5.079716 15 H 2.770250 4.396803 4.888945 4.560359 5.079716 11 12 13 14 15 11 O 0.000000 12 H 2.763302 0.000000 13 H 2.763302 1.754353 0.000000 14 H 4.307574 2.972326 2.399267 0.000000 15 H 4.307574 2.399267 2.972326 1.754629 0.000000 Stoichiometry C5H7NO2 Framework group CS[SG(C5HNO2),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759041 -1.601627 0.000000 2 6 0 -0.767370 -1.597587 -0.000000 3 6 0 -1.162246 -0.133605 -0.000000 4 7 0 0.000000 0.621033 -0.000000 5 6 0 1.156285 -0.138759 0.000000 6 8 0 2.266999 0.319677 0.000000 7 6 0 0.018279 2.065845 0.000000 8 1 0 0.536766 2.433745 0.884776 9 1 0 0.536766 2.433745 -0.884776 10 1 0 -1.012727 2.411412 -0.000000 11 8 0 -2.274843 0.319299 -0.000000 12 1 0 -1.205129 -2.072795 -0.877177 13 1 0 -1.205129 -2.072795 0.877177 14 1 0 1.194130 -2.078980 0.877315 15 1 0 1.194130 -2.078980 -0.877315 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1279524 2.2630633 1.3457950 Standard basis: def2TZVP (5D, 7F) There are 223 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 191 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040011057 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 378.3969183526 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 191 99 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 191 99 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000012 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') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765979 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0044 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000080 -0.000000000 -0.000000139 2 6 0.000004793 -0.000000000 -0.000002279 3 6 -0.000002332 0.000000000 0.000003319 4 7 0.000006720 0.000000000 0.000000455 5 6 -0.000001510 0.000000000 -0.000003845 6 8 -0.000000991 0.000000000 0.000000482 7 6 -0.000006838 -0.000000000 -0.000001770 8 1 -0.000000145 -0.000000032 -0.000000557 9 1 -0.000000145 0.000000032 -0.000000557 10 1 0.000001850 0.000000000 -0.000000230 11 8 0.000000008 0.000000000 -0.000000955 12 1 -0.000000907 -0.000000461 0.000001525 13 1 -0.000000907 0.000000461 0.000001525 14 1 0.000000242 -0.000000770 0.000001513 15 1 0.000000242 0.000000770 0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006838 RMS 0.000001977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005263 RMS 0.000000950 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.09D-09 DEPred=-2.01D-09 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.29D-04 DXMaxT set to 1.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00509 0.00967 0.01093 0.01097 0.01275 Eigenvalues --- 0.01691 0.04030 0.04078 0.05299 0.05608 Eigenvalues --- 0.07653 0.07839 0.08503 0.08555 0.08676 Eigenvalues --- 0.10786 0.15055 0.16000 0.16358 0.22245 Eigenvalues --- 0.23030 0.24940 0.25051 0.26254 0.29247 Eigenvalues --- 0.29663 0.29972 0.34693 0.34875 0.34876 Eigenvalues --- 0.34881 0.34883 0.35118 0.35810 0.36569 Eigenvalues --- 0.43517 0.47175 1.03709 1.04142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.73769766D-10. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.08814982D-03 Quartic linear search produced a step of 0.05840. Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R2 2.86453 -0.00000 -0.00000 -0.00000 -0.00000 2.86453 R3 2.05872 -0.00000 0.00000 -0.00000 -0.00000 2.05872 R4 2.05872 -0.00000 0.00000 -0.00000 -0.00000 2.05872 R5 2.86539 -0.00000 -0.00000 -0.00001 -0.00001 2.86539 R6 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R7 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R8 2.61868 0.00000 0.00000 0.00000 0.00001 2.61869 R9 2.27003 -0.00000 -0.00000 -0.00000 -0.00000 2.27003 R10 2.61458 0.00000 0.00000 0.00000 0.00001 2.61458 R11 2.73052 -0.00001 -0.00000 -0.00001 -0.00001 2.73050 R12 2.27070 -0.00000 -0.00000 -0.00000 -0.00000 2.27070 R13 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R14 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05885 R15 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 A1 1.83331 0.00000 -0.00000 0.00000 0.00000 1.83331 A2 1.98289 -0.00000 0.00000 -0.00001 -0.00001 1.98289 A3 1.98289 -0.00000 0.00000 -0.00001 -0.00001 1.98289 A4 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A5 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A6 1.87236 0.00000 -0.00000 0.00001 0.00001 1.87237 A7 1.83690 0.00000 0.00000 0.00000 0.00000 1.83690 A8 1.98304 0.00000 0.00000 -0.00000 0.00000 1.98304 A9 1.98304 0.00000 0.00000 -0.00000 0.00000 1.98304 A10 1.89283 -0.00000 -0.00000 0.00000 0.00000 1.89284 A11 1.89283 -0.00000 -0.00000 0.00000 0.00000 1.89284 A12 1.87188 -0.00000 -0.00000 -0.00001 -0.00001 1.87187 A13 1.88322 -0.00000 -0.00000 -0.00000 -0.00000 1.88321 A14 2.22084 0.00000 0.00000 -0.00000 -0.00000 2.22084 A15 2.17913 0.00000 -0.00000 0.00001 0.00000 2.17913 A16 1.98437 0.00000 -0.00000 0.00000 0.00000 1.98437 A17 2.15933 0.00000 0.00000 0.00000 0.00000 2.15933 A18 2.13949 -0.00000 -0.00000 -0.00001 -0.00001 2.13949 A19 1.88699 -0.00000 0.00000 -0.00001 -0.00000 1.88698 A20 2.22739 0.00000 0.00000 0.00000 0.00000 2.22740 A21 2.16880 0.00000 -0.00000 0.00000 0.00000 2.16881 A22 1.92162 -0.00000 0.00000 -0.00001 -0.00000 1.92162 A23 1.92162 -0.00000 0.00000 -0.00001 -0.00000 1.92162 A24 1.88155 0.00000 0.00000 0.00001 0.00001 1.88156 A25 1.89547 0.00000 -0.00000 -0.00000 -0.00000 1.89546 A26 1.92187 -0.00000 -0.00000 -0.00000 -0.00000 1.92187 A27 1.92187 -0.00000 -0.00000 -0.00000 -0.00000 1.92187 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.06830 0.00000 0.00000 0.00001 0.00001 2.06831 D3 -2.06830 -0.00000 -0.00000 -0.00001 -0.00001 -2.06831 D4 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 D5 -2.14680 0.00000 0.00000 0.00000 0.00000 -2.14679 D6 -0.00021 -0.00000 -0.00000 -0.00001 -0.00001 -0.00022 D7 -2.06809 0.00000 -0.00000 0.00000 0.00000 -2.06809 D8 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D9 2.14680 -0.00000 -0.00000 -0.00000 -0.00000 2.14679 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.12665 0.00000 -0.00000 0.00001 0.00001 -2.12664 D13 1.01494 0.00000 -0.00000 0.00001 0.00001 1.01495 D14 2.12665 -0.00000 0.00000 -0.00001 -0.00001 2.12664 D15 -1.01494 -0.00000 0.00000 -0.00001 -0.00001 -1.01495 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.12790 -0.00000 -0.00000 -0.00000 -0.00000 -2.12790 D19 1.01370 -0.00000 -0.00000 -0.00000 -0.00000 1.01369 D20 2.12790 0.00000 0.00000 0.00000 0.00000 2.12790 D21 -1.01370 0.00000 0.00000 0.00000 0.00000 -1.01369 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09691 0.00000 -0.00000 0.00000 0.00000 2.09691 D31 -2.09691 -0.00000 0.00000 -0.00000 -0.00000 -2.09691 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 -1.04469 0.00000 -0.00000 0.00000 0.00000 -1.04468 D34 1.04469 -0.00000 0.00000 -0.00000 -0.00000 1.04468 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.536106D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000086 0.000000 0.000026 2 6 0 -0.000004 0.000000 1.526441 3 6 0 1.462899 0.000000 1.925281 4 7 0 2.220680 -0.000000 0.765078 5 6 0 1.464019 0.000000 -0.393262 6 8 0 1.925458 -0.000000 -1.502732 7 6 0 3.665529 -0.000000 0.750700 8 1 0 4.034823 -0.884776 0.233205 9 1 0 4.034823 0.884776 0.233205 10 1 0 4.008324 -0.000000 1.782634 11 8 0 1.912787 -0.000000 3.039100 12 1 0 -0.476401 0.877174 1.962913 13 1 0 -0.476401 -0.877174 1.962913 14 1 0 -0.476087 -0.877319 -0.436346 15 1 0 -0.476087 0.877319 -0.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526415 0.000000 3 C 2.417939 1.516298 0.000000 4 N 2.348690 2.347576 1.385750 0.000000 5 C 1.515842 2.414255 2.318544 1.383578 0.000000 6 O 2.442405 3.589331 3.459080 2.286945 1.201603 7 C 3.741522 3.746719 2.496240 1.444920 2.480987 8 H 4.137186 4.328409 3.203239 2.087303 2.790040 9 H 4.137186 4.328409 3.203239 2.087303 2.790040 10 H 4.386760 4.016507 2.549419 2.056962 3.347837 11 O 3.590877 2.438628 1.201246 2.294771 3.461575 12 H 2.202135 1.089448 2.128787 3.078715 3.175882 13 H 2.202135 1.089448 2.128787 3.078715 3.175882 14 H 1.089426 2.202016 3.179094 3.079880 2.129685 15 H 1.089426 2.202016 3.179094 3.079880 2.129685 6 7 8 9 10 6 O 0.000000 7 C 2.847070 0.000000 8 H 2.871538 1.089499 0.000000 9 H 2.871538 1.089499 1.769552 0.000000 10 H 3.889982 1.087380 1.784449 1.784449 0.000000 11 O 4.541850 2.882512 3.627522 3.627522 2.443355 12 H 4.306862 4.403916 5.142713 4.831469 4.573258 13 H 4.306862 4.403916 4.831469 5.142713 4.573258 14 H 2.770250 4.396788 4.560336 4.888925 5.079715 15 H 2.770250 4.396788 4.888925 4.560336 5.079715 11 12 13 14 15 11 O 0.000000 12 H 2.763301 0.000000 13 H 2.763301 1.754349 0.000000 14 H 4.307567 2.972321 2.399260 0.000000 15 H 4.307567 2.399260 2.972321 1.754638 0.000000 Stoichiometry C5H7NO2 Framework group CS[SG(C5HNO2),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759036 -1.601624 0.000000 2 6 0 -0.767373 -1.597581 -0.000000 3 6 0 -1.162251 -0.133602 -0.000000 4 7 0 0.000000 0.621034 -0.000000 5 6 0 1.156287 -0.138760 0.000000 6 8 0 2.267002 0.319673 0.000000 7 6 0 0.018289 2.065839 0.000000 8 1 0 0.536783 2.433731 0.884776 9 1 0 0.536783 2.433731 -0.884776 10 1 0 -1.012712 2.411427 -0.000000 11 8 0 -2.274847 0.319299 -0.000000 12 1 0 -1.205134 -2.072793 -0.877174 13 1 0 -1.205134 -2.072793 0.877174 14 1 0 1.194118 -2.078976 0.877319 15 1 0 1.194118 -2.078976 -0.877319 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1279684 2.2630558 1.3457954 Standard basis: def2TZVP (5D, 7F) There are 223 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 191 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4041221777 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 378.3970394128 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 191 99 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 191 99 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 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') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765979 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0044 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000714 -0.000000000 0.000000047 2 6 0.000002219 -0.000000000 -0.000001083 3 6 -0.000001940 0.000000000 0.000000505 4 7 0.000002188 0.000000000 0.000001151 5 6 -0.000001463 0.000000000 -0.000000308 6 8 -0.000000411 -0.000000000 0.000000525 7 6 -0.000002223 0.000000000 -0.000001614 8 1 0.000000654 -0.000000164 -0.000000564 9 1 0.000000654 0.000000164 -0.000000564 10 1 0.000000665 0.000000000 -0.000001009 11 8 0.000001299 0.000000000 -0.000000845 12 1 -0.000000185 -0.000000524 0.000001131 13 1 -0.000000185 0.000000524 0.000001131 14 1 -0.000000279 0.000000018 0.000000750 15 1 -0.000000279 -0.000000018 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001117 RMS 0.000000371 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.01D-10 DEPred=-1.54D-10 R= 1.96D+00 Trust test= 1.96D+00 RLast= 4.22D-05 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00509 0.00967 0.01093 0.01097 0.01275 Eigenvalues --- 0.01691 0.04030 0.04078 0.04930 0.05574 Eigenvalues --- 0.07655 0.07839 0.08301 0.08503 0.08629 Eigenvalues --- 0.10786 0.14547 0.16000 0.16476 0.22786 Eigenvalues --- 0.22841 0.24919 0.25007 0.26559 0.29456 Eigenvalues --- 0.29615 0.31002 0.34641 0.34875 0.34876 Eigenvalues --- 0.34881 0.34909 0.35107 0.35245 0.38757 Eigenvalues --- 0.43832 0.47230 1.03381 1.04156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.29131257D-11. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.08814373D-03 Quartic linear search produced a step of 0.01971. Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.44D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88450 R2 2.86453 -0.00000 -0.00000 -0.00000 -0.00000 2.86453 R3 2.05872 -0.00000 -0.00000 -0.00000 -0.00000 2.05872 R4 2.05872 -0.00000 -0.00000 -0.00000 -0.00000 2.05872 R5 2.86539 -0.00000 -0.00000 -0.00000 -0.00000 2.86539 R6 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R7 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R8 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R9 2.27003 -0.00000 -0.00000 -0.00000 -0.00000 2.27003 R10 2.61458 0.00000 0.00000 0.00000 0.00000 2.61459 R11 2.73050 -0.00000 -0.00000 -0.00000 -0.00000 2.73050 R12 2.27070 -0.00000 -0.00000 -0.00000 -0.00000 2.27070 R13 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05886 R14 2.05885 0.00000 -0.00000 0.00000 0.00000 2.05886 R15 2.05485 -0.00000 0.00000 -0.00000 -0.00000 2.05485 A1 1.83331 -0.00000 0.00000 -0.00000 -0.00000 1.83331 A2 1.98289 0.00000 -0.00000 -0.00000 -0.00000 1.98289 A3 1.98289 0.00000 -0.00000 -0.00000 -0.00000 1.98289 A4 1.89462 0.00000 -0.00000 0.00000 0.00000 1.89462 A5 1.89462 0.00000 -0.00000 0.00000 0.00000 1.89462 A6 1.87237 0.00000 0.00000 -0.00000 0.00000 1.87237 A7 1.83690 0.00000 0.00000 0.00000 0.00000 1.83691 A8 1.98304 0.00000 0.00000 0.00000 0.00000 1.98304 A9 1.98304 0.00000 0.00000 0.00000 0.00000 1.98304 A10 1.89284 -0.00000 0.00000 0.00000 0.00000 1.89284 A11 1.89284 -0.00000 0.00000 0.00000 0.00000 1.89284 A12 1.87187 -0.00000 -0.00000 -0.00001 -0.00001 1.87186 A13 1.88321 0.00000 -0.00000 0.00000 0.00000 1.88321 A14 2.22084 0.00000 -0.00000 0.00000 0.00000 2.22084 A15 2.17913 -0.00000 0.00000 -0.00000 -0.00000 2.17913 A16 1.98437 -0.00000 0.00000 -0.00000 -0.00000 1.98437 A17 2.15933 0.00000 0.00000 0.00001 0.00001 2.15934 A18 2.13949 -0.00000 -0.00000 -0.00000 -0.00000 2.13948 A19 1.88698 0.00000 -0.00000 0.00000 0.00000 1.88698 A20 2.22740 0.00000 0.00000 0.00000 0.00000 2.22740 A21 2.16881 -0.00000 0.00000 -0.00000 -0.00000 2.16880 A22 1.92162 0.00000 -0.00000 0.00001 0.00001 1.92162 A23 1.92162 0.00000 -0.00000 0.00001 0.00001 1.92162 A24 1.88156 0.00000 0.00000 0.00000 0.00000 1.88157 A25 1.89546 -0.00000 -0.00000 -0.00000 -0.00000 1.89546 A26 1.92187 -0.00000 -0.00000 -0.00001 -0.00001 1.92187 A27 1.92187 -0.00000 -0.00000 -0.00001 -0.00001 1.92187 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 D3 -2.06831 -0.00000 -0.00000 -0.00000 -0.00000 -2.06831 D4 2.06809 -0.00000 -0.00000 0.00000 0.00000 2.06809 D5 -2.14679 0.00000 0.00000 0.00000 0.00000 -2.14679 D6 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D7 -2.06809 0.00000 0.00000 -0.00000 -0.00000 -2.06809 D8 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D9 2.14679 -0.00000 -0.00000 -0.00000 -0.00000 2.14679 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.12664 0.00000 0.00000 0.00000 0.00000 -2.12664 D13 1.01495 0.00000 0.00000 0.00000 0.00000 1.01495 D14 2.12664 -0.00000 -0.00000 -0.00000 -0.00000 2.12664 D15 -1.01495 -0.00000 -0.00000 -0.00000 -0.00000 -1.01495 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.12790 -0.00000 -0.00000 -0.00000 -0.00000 -2.12790 D19 1.01369 -0.00000 -0.00000 -0.00000 -0.00000 1.01369 D20 2.12790 0.00000 0.00000 0.00000 0.00000 2.12790 D21 -1.01369 0.00000 0.00000 0.00000 0.00000 -1.01369 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09691 -0.00000 0.00000 -0.00000 -0.00000 2.09691 D31 -2.09691 0.00000 -0.00000 0.00000 0.00000 -2.09691 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 -1.04468 -0.00000 0.00000 -0.00000 -0.00000 -1.04469 D34 1.04468 0.00000 -0.00000 0.00000 0.00000 1.04469 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.677700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000085 0.000000 0.000026 2 6 0 -0.000005 0.000000 1.526439 3 6 0 1.462897 0.000000 1.925282 4 7 0 2.220681 -0.000000 0.765080 5 6 0 1.464018 0.000000 -0.393261 6 8 0 1.925460 -0.000000 -1.502730 7 6 0 3.665528 -0.000000 0.750698 8 1 0 4.034828 -0.884776 0.233205 9 1 0 4.034828 0.884776 0.233205 10 1 0 4.008327 -0.000000 1.782630 11 8 0 1.912786 -0.000000 3.039100 12 1 0 -0.476404 0.877172 1.962914 13 1 0 -0.476404 -0.877172 1.962914 14 1 0 -0.476088 -0.877319 -0.436347 15 1 0 -0.476088 0.877319 -0.436347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526414 0.000000 3 C 2.417939 1.516297 0.000000 4 N 2.348692 2.347576 1.385751 0.000000 5 C 1.515842 2.414252 2.318543 1.383579 0.000000 6 O 2.442405 3.589328 3.459079 2.286944 1.201602 7 C 3.741521 3.746719 2.496243 1.444919 2.480985 8 H 4.137192 4.328413 3.203246 2.087307 2.790045 9 H 4.137192 4.328413 3.203246 2.087307 2.790045 10 H 4.386762 4.016511 2.549425 2.056961 3.347836 11 O 3.590877 2.438629 1.201246 2.294769 3.461574 12 H 2.202136 1.089448 2.128787 3.078718 3.175883 13 H 2.202136 1.089448 2.128787 3.078718 3.175883 14 H 1.089426 2.202015 3.179094 3.079882 2.129685 15 H 1.089426 2.202015 3.179094 3.079882 2.129685 6 7 8 9 10 6 O 0.000000 7 C 2.847064 0.000000 8 H 2.871538 1.089500 0.000000 9 H 2.871538 1.089500 1.769551 0.000000 10 H 3.889977 1.087380 1.784446 1.784446 0.000000 11 O 4.541847 2.882514 3.627524 3.627524 2.443360 12 H 4.306863 4.403918 5.142720 4.831477 4.573264 13 H 4.306863 4.403918 4.831477 5.142720 4.573264 14 H 2.770251 4.396788 4.560342 4.888930 5.079717 15 H 2.770251 4.396788 4.888930 4.560342 5.079717 11 12 13 14 15 11 O 0.000000 12 H 2.763302 0.000000 13 H 2.763302 1.754343 0.000000 14 H 4.307567 2.972321 2.399261 0.000000 15 H 4.307567 2.399261 2.972321 1.754638 0.000000 Stoichiometry C5H7NO2 Framework group CS[SG(C5HNO2),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759033 -1.601626 0.000000 2 6 0 -0.767375 -1.597579 0.000000 3 6 0 -1.162251 -0.133602 0.000000 4 7 0 -0.000000 0.621035 -0.000000 5 6 0 1.156286 -0.138764 0.000000 6 8 0 2.267001 0.319669 -0.000000 7 6 0 0.018297 2.065838 -0.000000 8 1 0 0.536789 2.433734 0.884776 9 1 0 0.536789 2.433734 -0.884776 10 1 0 -1.012702 2.411433 -0.000000 11 8 0 -2.274846 0.319305 -0.000000 12 1 0 -1.205140 -2.072794 -0.877172 13 1 0 -1.205140 -2.072794 0.877172 14 1 0 1.194113 -2.078979 0.877319 15 1 0 1.194113 -2.078979 -0.877319 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1279660 2.2630584 1.3457958 Standard basis: def2TZVP (5D, 7F) There are 223 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 191 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4041533092 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 378.3970705492 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 191 99 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 191 99 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000001 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') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765979 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0044 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000597 0.000000000 0.000000177 2 6 0.000000966 -0.000000000 0.000000100 3 6 0.000000358 0.000000000 -0.000000267 4 7 -0.000000193 0.000000000 -0.000000249 5 6 -0.000000195 -0.000000000 0.000000366 6 8 -0.000000679 0.000000000 -0.000000358 7 6 -0.000000226 0.000000000 -0.000000652 8 1 -0.000000209 0.000000016 -0.000000725 9 1 -0.000000209 -0.000000016 -0.000000725 10 1 0.000000422 -0.000000000 -0.000000719 11 8 0.000000714 0.000000000 0.000000152 12 1 0.000000159 -0.000000133 0.000000765 13 1 0.000000159 0.000000133 0.000000765 14 1 -0.000000235 -0.000000044 0.000000686 15 1 -0.000000235 0.000000044 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000083 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.33D-10 DEPred=-3.68D-11 R= 3.63D+00 Trust test= 3.63D+00 RLast= 2.51D-05 DXMaxT set to 1.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00509 0.00967 0.01093 0.01097 0.01275 Eigenvalues --- 0.01691 0.04030 0.04078 0.04742 0.05503 Eigenvalues --- 0.07536 0.07839 0.08329 0.08433 0.08503 Eigenvalues --- 0.10786 0.14732 0.16000 0.16487 0.22513 Eigenvalues --- 0.23347 0.24910 0.24985 0.26954 0.29171 Eigenvalues --- 0.29663 0.30770 0.34579 0.34873 0.34875 Eigenvalues --- 0.34876 0.34881 0.35151 0.35477 0.38913 Eigenvalues --- 0.43495 0.47225 1.04103 1.04271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.49692707D-12. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.08814335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.17D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88450 0.00000 0.00000 0.00000 0.00000 2.88450 R2 2.86453 -0.00000 0.00000 -0.00000 -0.00000 2.86453 R3 2.05872 -0.00000 0.00000 -0.00000 -0.00000 2.05872 R4 2.05872 -0.00000 0.00000 -0.00000 -0.00000 2.05872 R5 2.86539 -0.00000 0.00000 -0.00000 -0.00000 2.86538 R6 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R7 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R8 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R9 2.27003 0.00000 0.00000 0.00000 0.00000 2.27003 R10 2.61459 -0.00000 0.00000 -0.00000 -0.00000 2.61459 R11 2.73050 -0.00000 0.00000 -0.00000 -0.00000 2.73050 R12 2.27070 0.00000 0.00000 0.00000 0.00000 2.27070 R13 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R14 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R15 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 A1 1.83331 -0.00000 0.00000 -0.00000 -0.00000 1.83331 A2 1.98289 -0.00000 0.00000 -0.00000 -0.00000 1.98289 A3 1.98289 -0.00000 0.00000 -0.00000 -0.00000 1.98289 A4 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A5 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A6 1.87237 0.00000 0.00000 0.00000 0.00000 1.87238 A7 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A8 1.98304 0.00000 0.00000 0.00000 0.00000 1.98304 A9 1.98304 0.00000 0.00000 0.00000 0.00000 1.98304 A10 1.89284 0.00000 0.00000 0.00000 0.00000 1.89284 A11 1.89284 0.00000 0.00000 0.00000 0.00000 1.89284 A12 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87186 A13 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A14 2.22084 -0.00000 0.00000 0.00000 0.00000 2.22084 A15 2.17913 0.00000 0.00000 0.00000 0.00000 2.17913 A16 1.98437 0.00000 0.00000 0.00000 0.00000 1.98437 A17 2.15934 -0.00000 0.00000 0.00000 0.00000 2.15934 A18 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A19 1.88698 -0.00000 0.00000 0.00000 0.00000 1.88698 A20 2.22740 -0.00000 0.00000 -0.00000 -0.00000 2.22740 A21 2.16880 0.00000 0.00000 0.00000 0.00000 2.16880 A22 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A23 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A24 1.88157 0.00000 0.00000 0.00000 0.00000 1.88157 A25 1.89546 0.00000 0.00000 -0.00000 -0.00000 1.89546 A26 1.92187 -0.00000 0.00000 -0.00000 -0.00000 1.92187 A27 1.92187 -0.00000 0.00000 -0.00000 -0.00000 1.92187 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 D3 -2.06831 -0.00000 0.00000 -0.00000 -0.00000 -2.06831 D4 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06808 D5 -2.14679 0.00000 0.00000 0.00000 0.00000 -2.14679 D6 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D7 -2.06809 0.00000 0.00000 0.00000 0.00000 -2.06808 D8 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D9 2.14679 -0.00000 0.00000 -0.00000 -0.00000 2.14679 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.12664 0.00000 0.00000 0.00000 0.00000 -2.12664 D13 1.01495 0.00000 0.00000 0.00000 0.00000 1.01495 D14 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 D15 -1.01495 -0.00000 0.00000 -0.00000 -0.00000 -1.01495 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.12790 -0.00000 0.00000 -0.00000 -0.00000 -2.12791 D19 1.01369 -0.00000 0.00000 -0.00000 -0.00000 1.01369 D20 2.12790 0.00000 0.00000 0.00000 0.00000 2.12791 D21 -1.01369 0.00000 0.00000 0.00000 0.00000 -1.01369 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 D31 -2.09691 -0.00000 0.00000 -0.00000 -0.00000 -2.09691 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 -1.04469 0.00000 0.00000 0.00000 0.00000 -1.04469 D34 1.04469 -0.00000 0.00000 -0.00000 -0.00000 1.04469 D35 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.071588D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5158 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5163 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0894 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0894 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3858 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2012 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3836 -DE/DX = 0.0 ! ! R11 R(4,7) 1.4449 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2016 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0895 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0895 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.0409 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.6111 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.6111 -DE/DX = 0.0 ! ! A4 A(5,1,14) 108.5538 -DE/DX = 0.0 ! ! A5 A(5,1,15) 108.5538 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.2792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.247 -DE/DX = 0.0 ! ! A8 A(1,2,12) 113.6197 -DE/DX = 0.0 ! ! A9 A(1,2,13) 113.6197 -DE/DX = 0.0 ! ! A10 A(3,2,12) 108.4516 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4516 -DE/DX = 0.0 ! ! A12 A(12,2,13) 107.2499 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.9001 -DE/DX = 0.0 ! ! A14 A(2,3,11) 127.245 -DE/DX = 0.0 ! ! A15 A(4,3,11) 124.8549 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.6958 -DE/DX = 0.0 ! ! A17 A(3,4,7) 123.7208 -DE/DX = 0.0 ! ! A18 A(5,4,7) 122.5835 -DE/DX = 0.0 ! ! A19 A(1,5,4) 108.1163 -DE/DX = 0.0 ! ! A20 A(1,5,6) 127.6205 -DE/DX = 0.0 ! ! A21 A(4,5,6) 124.2632 -DE/DX = 0.0 ! ! A22 A(4,7,8) 110.1009 -DE/DX = 0.0 ! ! A23 A(4,7,9) 110.1009 -DE/DX = 0.0 ! ! A24 A(4,7,10) 107.8058 -DE/DX = 0.0 ! ! A25 A(8,7,9) 108.602 -DE/DX = 0.0 ! ! A26 A(8,7,10) 110.1148 -DE/DX = 0.0 ! ! A27 A(9,7,10) 110.1148 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 118.5055 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) -118.5055 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 118.4926 -DE/DX = 0.0 ! ! D5 D(14,1,2,12) -123.0019 -DE/DX = 0.0 ! ! D6 D(14,1,2,13) -0.0129 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -118.4926 -DE/DX = 0.0 ! ! D8 D(15,1,2,12) 0.0129 -DE/DX = 0.0 ! ! D9 D(15,1,2,13) 123.0019 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(14,1,5,4) -121.8477 -DE/DX = 0.0 ! ! D13 D(14,1,5,6) 58.1523 -DE/DX = 0.0 ! ! D14 D(15,1,5,4) 121.8477 -DE/DX = 0.0 ! ! D15 D(15,1,5,6) -58.1523 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -121.92 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 58.08 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 121.92 -DE/DX = 0.0 ! ! D21 D(13,2,3,11) -58.08 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D25 D(11,3,4,7) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D28 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D29 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,7,8) 120.1438 -DE/DX = 0.0 ! ! D31 D(3,4,7,9) -120.1438 -DE/DX = 0.0 ! ! D32 D(3,4,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(5,4,7,8) -59.8562 -DE/DX = 0.0 ! ! D34 D(5,4,7,9) 59.8562 -DE/DX = 0.0 ! ! D35 D(5,4,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000085 -0.000000 0.000026 2 6 0 -0.000005 -0.000000 1.526439 3 6 0 1.462897 -0.000000 1.925282 4 7 0 2.220681 0.000000 0.765080 5 6 0 1.464018 -0.000000 -0.393261 6 8 0 1.925460 0.000000 -1.502730 7 6 0 3.665528 0.000000 0.750698 8 1 0 4.034828 -0.884776 0.233205 9 1 0 4.034828 0.884776 0.233205 10 1 0 4.008327 0.000000 1.782630 11 8 0 1.912786 0.000000 3.039100 12 1 0 -0.476404 0.877172 1.962914 13 1 0 -0.476404 -0.877172 1.962914 14 1 0 -0.476088 -0.877319 -0.436347 15 1 0 -0.476088 0.877319 -0.436347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526414 0.000000 3 C 2.417939 1.516297 0.000000 4 N 2.348692 2.347576 1.385751 0.000000 5 C 1.515842 2.414252 2.318543 1.383579 0.000000 6 O 2.442405 3.589328 3.459079 2.286944 1.201602 7 C 3.741521 3.746719 2.496243 1.444919 2.480985 8 H 4.137192 4.328413 3.203246 2.087307 2.790045 9 H 4.137192 4.328413 3.203246 2.087307 2.790045 10 H 4.386762 4.016511 2.549425 2.056961 3.347836 11 O 3.590877 2.438629 1.201246 2.294769 3.461574 12 H 2.202136 1.089448 2.128787 3.078718 3.175883 13 H 2.202136 1.089448 2.128787 3.078718 3.175883 14 H 1.089426 2.202015 3.179094 3.079882 2.129685 15 H 1.089426 2.202015 3.179094 3.079882 2.129685 6 7 8 9 10 6 O 0.000000 7 C 2.847064 0.000000 8 H 2.871538 1.089500 0.000000 9 H 2.871538 1.089500 1.769551 0.000000 10 H 3.889977 1.087380 1.784446 1.784446 0.000000 11 O 4.541847 2.882514 3.627524 3.627524 2.443360 12 H 4.306863 4.403918 5.142720 4.831477 4.573264 13 H 4.306863 4.403918 4.831477 5.142720 4.573264 14 H 2.770251 4.396788 4.560342 4.888930 5.079717 15 H 2.770251 4.396788 4.888930 4.560342 5.079717 11 12 13 14 15 11 O 0.000000 12 H 2.763302 0.000000 13 H 2.763302 1.754343 0.000000 14 H 4.307567 2.972321 2.399261 0.000000 15 H 4.307567 2.399261 2.972321 1.754638 0.000000 Stoichiometry C5H7NO2 Framework group CS[SG(C5HNO2),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759033 -1.601626 0.000000 2 6 0 -0.767375 -1.597579 0.000000 3 6 0 -1.162251 -0.133602 0.000000 4 7 0 0.000000 0.621035 -0.000000 5 6 0 1.156286 -0.138764 0.000000 6 8 0 2.267001 0.319669 -0.000000 7 6 0 0.018297 2.065838 -0.000000 8 1 0 0.536789 2.433734 0.884776 9 1 0 0.536789 2.433734 -0.884776 10 1 0 -1.012702 2.411433 -0.000000 11 8 0 -2.274846 0.319305 -0.000000 12 1 0 -1.205140 -2.072794 -0.877172 13 1 0 -1.205140 -2.072794 0.877172 14 1 0 1.194113 -2.078979 0.877319 15 1 0 1.194113 -2.078979 -0.877319 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1279660 2.2630584 1.3457958 ********************************************************************** 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') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39911 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49332 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53037 0.53038 0.54279 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62998 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93993 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62678 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64820 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01633 2.02552 2.04944 Alpha virt. eigenvalues -- 2.08535 2.09564 2.11237 2.14303 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28289 2.29412 2.30212 Alpha virt. eigenvalues -- 2.30437 2.35804 2.36151 2.40534 2.40646 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48226 2.49565 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57672 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78487 2.80539 2.80642 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91121 2.94540 2.95292 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03631 3.03896 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14594 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23291 3.23455 3.24658 3.27195 3.29190 Alpha virt. eigenvalues -- 3.29778 3.30311 3.31882 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37078 3.39052 3.41929 3.42539 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48640 3.50964 3.52376 3.58074 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61994 3.62037 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71520 3.73503 3.86463 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92727 3.93380 3.99181 3.99875 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15430 4.17168 4.21469 Alpha virt. eigenvalues -- 4.25295 4.26091 4.30773 4.31703 4.34110 Alpha virt. eigenvalues -- 4.37591 4.42638 4.47416 4.52556 4.54224 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86544 4.90610 Alpha virt. eigenvalues -- 4.90700 4.91531 5.04587 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45229 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53680 22.55765 22.65974 Alpha virt. eigenvalues -- 23.29456 23.65154 32.94783 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249623 0.063813 0.003699 -0.090232 0.265945 -0.076416 2 C 0.063813 5.264745 0.265232 -0.116700 0.020108 0.005008 3 C 0.003699 0.265232 4.649386 0.346255 -0.059478 0.001648 4 N -0.090232 -0.116700 0.346255 6.709101 0.309115 -0.113032 5 C 0.265945 0.020108 -0.059478 0.309115 4.659380 0.672308 6 O -0.076416 0.005008 0.001648 -0.113032 0.672308 7.831510 7 C 0.008853 0.002565 -0.051084 0.252414 -0.046152 0.014403 8 H -0.000325 -0.000104 0.004026 -0.034104 -0.006370 0.002085 9 H -0.000325 -0.000104 0.004026 -0.034104 -0.006370 0.002085 10 H -0.000859 0.003834 -0.016163 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079014 0.669571 -0.103825 0.001545 -0.000163 12 H -0.008410 0.377311 -0.013198 0.002478 -0.001130 -0.000049 13 H -0.008410 0.377311 -0.013198 0.002478 -0.001130 -0.000049 14 H 0.375222 -0.008532 -0.000801 0.001778 -0.011546 0.002834 15 H 0.375222 -0.008532 -0.000801 0.001778 -0.011546 0.002834 7 8 9 10 11 12 1 C 0.008853 -0.000325 -0.000325 -0.000859 0.006082 -0.008410 2 C 0.002565 -0.000104 -0.000104 0.003834 -0.079014 0.377311 3 C -0.051084 0.004026 0.004026 -0.016163 0.669571 -0.013198 4 N 0.252414 -0.034104 -0.034104 -0.035263 -0.103825 0.002478 5 C -0.046152 -0.006370 -0.006370 0.007894 0.001545 -0.001130 6 O 0.014403 0.002085 0.002085 0.000962 -0.000163 -0.000049 7 C 4.873073 0.410534 0.410534 0.407300 -0.010206 -0.000108 8 H 0.410534 0.530172 -0.027267 -0.021238 0.000411 -0.000018 9 H 0.410534 -0.027267 0.530172 -0.021238 0.000411 0.000069 10 H 0.407300 -0.021238 -0.021238 0.489452 0.019583 -0.000078 11 O -0.010206 0.000411 0.000411 0.019583 7.841559 0.002941 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002941 0.528147 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002941 -0.013924 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000058 -0.007738 13 14 15 1 C -0.008410 0.375222 0.375222 2 C 0.377311 -0.008532 -0.008532 3 C -0.013198 -0.000801 -0.000801 4 N 0.002478 0.001778 0.001778 5 C -0.001130 -0.011546 -0.011546 6 O -0.000049 0.002834 0.002834 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002941 -0.000058 -0.000058 12 H -0.013924 0.000929 -0.007738 13 H 0.528147 -0.007738 0.000929 14 H -0.007738 0.530249 -0.014438 15 H 0.000929 -0.014438 0.530249 Mulliken charges: 1 1 C -0.163481 2 C -0.166940 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345968 7 C -0.271848 8 H 0.142085 9 H 0.142085 10 H 0.165835 11 O -0.351718 12 H 0.132779 13 H 0.132779 14 H 0.132114 15 H 0.132114 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098617 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345968 7 C 0.178156 11 O -0.351718 Electronic spatial extent (au): = 870.7651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0000 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= 0.0000 XYY= -0.2030 XXY= -8.2207 XXZ= 0.0000 XZZ= 0.7100 YZZ= -1.1974 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5314 YYYY= -469.4446 ZZZZ= -60.1145 XXXY= -3.0642 XXXZ= -0.0000 YYYX= -1.4629 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.9232 XXZZ= -96.1765 YYZZ= -83.7679 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5467 N-N= 3.783970705492D+02 E-N=-1.691762916922D+03 KE= 3.982469914435D+02 Symmetry A' KE= 3.811837104133D+02 Symmetry A" KE= 1.706328103021D+01 B after Tr= 0.000002 0.000000 0.000006 Rot= 1.000000 -0.000000 -0.000011 0.000000 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 C,4,B6,5,A5,1,D4,0 H,7,B7,4,A6,5,D5,0 H,7,B8,4,A7,5,D6,0 H,7,B9,4,A8,5,D7,0 O,3,B10,4,A9,5,D8,0 H,2,B11,1,A10,5,D9,0 H,2,B12,1,A11,5,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.52641371 B2=1.51629664 B3=1.38575092 B4=1.51584177 B5=1.20160224 B6=1.44491862 B7=1.08949975 B8=1.08949975 B9=1.08737962 B10=1.20124562 B11=1.08944793 B12=1.08944793 B13=1.08942616 B14=1.08942616 A1=105.24699731 A2=107.9001399 A3=105.04085072 A4=127.62050817 A5=122.5834605 A6=110.10087611 A7=110.10087611 A8=107.80578352 A9=124.85489553 A10=113.61971272 A11=113.61971272 A12=113.61110808 A13=113.61110808 D1=0. D2=0. D3=180. D4=180. D5=-59.85615112 D6=59.85615112 D7=180. D8=180. D9=118.50547403 D10=-118.50547403 D11=118.49258258 D12=-118.49258258 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-32\FOpt\RwB97XD\def2TZVP\C5H7N1O2\ESSELMAN\16-Jun-2 025\0\\#N wB97XD/def2tzvp OPT(maxstep=10,maxcycles=50,VeryTight) FREQ( Anharmonic,vibrot) int=ultrafine\\C5H7O2N N-methylsuccinimide Cs\\0,1\ C,0.0000846954,0.,0.0000255436\C,-0.000004765,0.,1.5264392545\C,1.4628 965399,0.,1.9252816735\N,2.2206806264,0.,0.7650795778\C,1.4640183637,0 .,-0.3932612153\O,1.9254596168,0.,-1.5027295145\C,3.6655276771,0.,0.75 06979138\H,4.0348280206,-0.8847756782,0.2332049523\H,4.0348280206,0.88 47756782,0.2332049523\H,4.0083271003,0.,1.7826295899\O,1.9127862776,0. ,3.0390995538\H,-0.4764041783,0.8771715915,1.9629142097\H,-0.476404178 3,-0.8771715915,1.9629142097\H,-0.4760879392,-0.8773188263,-0.43634661 06\H,-0.4760879392,0.8773188263,-0.4363466106\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-400.014766\RMSD=6.553e-09\RMSF=4.094e-07\Dipole=-0.63 57323,0.,0.0087523\Quadrupole=7.3447018,3.4716856,-10.8163874,0.,0.093 97,0.\PG=CS [SG(C5H1N1O2),X(H6)]\\@ The archive entry for this job was punched. NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 1 hours 0 minutes 45.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 56.1 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 16 18:00:09 2025. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq --------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,40=1/2; 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,70=1,71=2/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(3); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=5,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=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=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,70=1,71=1/1,2,3,16; 1/6=50,7=1,8=10,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,70=1,71=1,92=10/16,17; 1/6=50,7=1,8=10,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" ------------------------------ C5H7O2N N-methylsuccinimide Cs ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000846954,0.,0.0000255436 C,0,-0.000004765,0.,1.5264392545 C,0,1.4628965399,0.,1.9252816735 N,0,2.2206806264,0.,0.7650795778 C,0,1.4640183637,0.,-0.3932612153 O,0,1.9254596168,0.,-1.5027295145 C,0,3.6655276771,0.,0.7506979138 H,0,4.0348280206,-0.8847756782,0.2332049523 H,0,4.0348280206,0.8847756782,0.2332049523 H,0,4.0083271003,0.,1.7826295899 O,0,1.9127862776,0.,3.0390995538 H,0,-0.4764041783,0.8771715915,1.9629142097 H,0,-0.4764041783,-0.8771715915,1.9629142097 H,0,-0.4760879392,-0.8773188263,-0.4363466106 H,0,-0.4760879392,0.8773188263,-0.4363466106 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5158 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0894 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5163 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3858 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.2012 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3836 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.4449 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.2016 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0895 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0874 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 105.0409 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 113.6111 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 113.6111 calculate D2E/DX2 analytically ! ! A4 A(5,1,14) 108.5538 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 108.5538 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.2792 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.247 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 113.6197 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 113.6197 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 108.4516 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 108.4516 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 107.2499 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.9001 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 127.245 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 124.8549 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.6958 calculate D2E/DX2 analytically ! ! A17 A(3,4,7) 123.7208 calculate D2E/DX2 analytically ! ! A18 A(5,4,7) 122.5835 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 108.1163 calculate D2E/DX2 analytically ! ! A20 A(1,5,6) 127.6205 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 124.2632 calculate D2E/DX2 analytically ! ! A22 A(4,7,8) 110.1009 calculate D2E/DX2 analytically ! ! A23 A(4,7,9) 110.1009 calculate D2E/DX2 analytically ! ! A24 A(4,7,10) 107.8058 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 108.602 calculate D2E/DX2 analytically ! ! A26 A(8,7,10) 110.1148 calculate D2E/DX2 analytically ! ! A27 A(9,7,10) 110.1148 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) 118.5055 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) -118.5055 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 118.4926 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,12) -123.0019 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,13) -0.0129 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -118.4926 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,12) 0.0129 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,13) 123.0019 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,1,5,4) -121.8477 calculate D2E/DX2 analytically ! ! D13 D(14,1,5,6) 58.1523 calculate D2E/DX2 analytically ! ! D14 D(15,1,5,4) 121.8477 calculate D2E/DX2 analytically ! ! D15 D(15,1,5,6) -58.1523 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 180.0 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) -121.92 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,11) 58.08 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) 121.92 calculate D2E/DX2 analytically ! ! D21 D(13,2,3,11) -58.08 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D29 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,7,8) 120.1438 calculate D2E/DX2 analytically ! ! D31 D(3,4,7,9) -120.1438 calculate D2E/DX2 analytically ! ! D32 D(3,4,7,10) 0.0 calculate D2E/DX2 analytically ! ! D33 D(5,4,7,8) -59.8562 calculate D2E/DX2 analytically ! ! D34 D(5,4,7,9) 59.8562 calculate D2E/DX2 analytically ! ! D35 D(5,4,7,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000085 -0.000000 0.000026 2 6 0 -0.000005 -0.000000 1.526439 3 6 0 1.462897 -0.000000 1.925282 4 7 0 2.220681 0.000000 0.765080 5 6 0 1.464018 -0.000000 -0.393261 6 8 0 1.925460 0.000000 -1.502730 7 6 0 3.665528 0.000000 0.750698 8 1 0 4.034828 -0.884776 0.233205 9 1 0 4.034828 0.884776 0.233205 10 1 0 4.008327 0.000000 1.782630 11 8 0 1.912786 0.000000 3.039100 12 1 0 -0.476404 0.877172 1.962914 13 1 0 -0.476404 -0.877172 1.962914 14 1 0 -0.476088 -0.877319 -0.436347 15 1 0 -0.476088 0.877319 -0.436347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526414 0.000000 3 C 2.417939 1.516297 0.000000 4 N 2.348692 2.347576 1.385751 0.000000 5 C 1.515842 2.414252 2.318543 1.383579 0.000000 6 O 2.442405 3.589328 3.459079 2.286944 1.201602 7 C 3.741521 3.746719 2.496243 1.444919 2.480985 8 H 4.137192 4.328413 3.203246 2.087307 2.790045 9 H 4.137192 4.328413 3.203246 2.087307 2.790045 10 H 4.386762 4.016511 2.549425 2.056961 3.347836 11 O 3.590877 2.438629 1.201246 2.294769 3.461574 12 H 2.202136 1.089448 2.128787 3.078718 3.175883 13 H 2.202136 1.089448 2.128787 3.078718 3.175883 14 H 1.089426 2.202015 3.179094 3.079882 2.129685 15 H 1.089426 2.202015 3.179094 3.079882 2.129685 6 7 8 9 10 6 O 0.000000 7 C 2.847064 0.000000 8 H 2.871538 1.089500 0.000000 9 H 2.871538 1.089500 1.769551 0.000000 10 H 3.889977 1.087380 1.784446 1.784446 0.000000 11 O 4.541847 2.882514 3.627524 3.627524 2.443360 12 H 4.306863 4.403918 5.142720 4.831477 4.573264 13 H 4.306863 4.403918 4.831477 5.142720 4.573264 14 H 2.770251 4.396788 4.560342 4.888930 5.079717 15 H 2.770251 4.396788 4.888930 4.560342 5.079717 11 12 13 14 15 11 O 0.000000 12 H 2.763302 0.000000 13 H 2.763302 1.754343 0.000000 14 H 4.307567 2.972321 2.399261 0.000000 15 H 4.307567 2.399261 2.972321 1.754638 0.000000 Stoichiometry C5H7NO2 Framework group CS[SG(C5HNO2),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759033 -1.601626 0.000000 2 6 0 -0.767375 -1.597579 0.000000 3 6 0 -1.162251 -0.133602 0.000000 4 7 0 -0.000000 0.621035 -0.000000 5 6 0 1.156286 -0.138764 0.000000 6 8 0 2.267001 0.319669 -0.000000 7 6 0 0.018297 2.065838 -0.000000 8 1 0 0.536789 2.433734 0.884776 9 1 0 0.536789 2.433734 -0.884776 10 1 0 -1.012702 2.411433 -0.000000 11 8 0 -2.274846 0.319305 -0.000000 12 1 0 -1.205140 -2.072794 -0.877172 13 1 0 -1.205140 -2.072794 0.877172 14 1 0 1.194113 -2.078979 0.877319 15 1 0 1.194113 -2.078979 -0.877319 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1279660 2.2630584 1.3457958 Standard basis: def2TZVP (5D, 7F) There are 223 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 191 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4041533092 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 378.3970705492 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 191 99 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 191 99 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.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') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765979 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32483630D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2680390460. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.00D-14 2.56D-09 XBig12= 3.72D+01 3.99D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.00D-14 2.56D-09 XBig12= 6.20D+00 5.59D-01. 39 vectors produced by pass 2 Test12= 2.00D-14 2.56D-09 XBig12= 2.01D-01 8.09D-02. 39 vectors produced by pass 3 Test12= 2.00D-14 2.56D-09 XBig12= 2.92D-03 1.42D-02. 39 vectors produced by pass 4 Test12= 2.00D-14 2.56D-09 XBig12= 2.25D-05 8.06D-04. 39 vectors produced by pass 5 Test12= 2.00D-14 2.56D-09 XBig12= 1.52D-07 5.62D-05. 39 vectors produced by pass 6 Test12= 2.00D-14 2.56D-09 XBig12= 1.02D-09 4.87D-06. 18 vectors produced by pass 7 Test12= 2.00D-14 2.56D-09 XBig12= 7.85D-12 3.52D-07. 3 vectors produced by pass 8 Test12= 2.00D-14 2.56D-09 XBig12= 5.41D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 294 with 39 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.24146 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39911 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49332 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53037 0.53038 0.54279 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62998 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93993 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62678 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64820 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01633 2.02552 2.04944 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11237 2.14303 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28289 2.29412 2.30212 Alpha virt. eigenvalues -- 2.30437 2.35804 2.36151 2.40534 2.40646 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48226 2.49565 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57672 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78487 2.80539 2.80642 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91121 2.94540 2.95291 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03631 3.03896 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14594 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23291 3.23455 3.24658 3.27195 3.29190 Alpha virt. eigenvalues -- 3.29778 3.30311 3.31882 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42539 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48640 3.50964 3.52376 3.58073 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61994 3.62037 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71520 3.73503 3.86463 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92727 3.93380 3.99181 3.99875 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15430 4.17168 4.21469 Alpha virt. eigenvalues -- 4.25295 4.26091 4.30773 4.31703 4.34110 Alpha virt. eigenvalues -- 4.37591 4.42638 4.47416 4.52556 4.54224 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86544 4.90610 Alpha virt. eigenvalues -- 4.90700 4.91531 5.04587 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45229 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56437 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53680 22.55765 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03435 44.04076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249625 0.063812 0.003700 -0.090232 0.265945 -0.076416 2 C 0.063812 5.264746 0.265231 -0.116700 0.020108 0.005008 3 C 0.003700 0.265231 4.649388 0.346255 -0.059478 0.001648 4 N -0.090232 -0.116700 0.346255 6.709102 0.309115 -0.113032 5 C 0.265945 0.020108 -0.059478 0.309115 4.659381 0.672309 6 O -0.076416 0.005008 0.001648 -0.113032 0.672309 7.831507 7 C 0.008853 0.002565 -0.051084 0.252414 -0.046152 0.014403 8 H -0.000325 -0.000104 0.004026 -0.034103 -0.006370 0.002085 9 H -0.000325 -0.000104 0.004026 -0.034103 -0.006370 0.002085 10 H -0.000859 0.003834 -0.016163 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079014 0.669571 -0.103825 0.001545 -0.000163 12 H -0.008410 0.377311 -0.013198 0.002478 -0.001130 -0.000049 13 H -0.008410 0.377311 -0.013198 0.002478 -0.001130 -0.000049 14 H 0.375222 -0.008532 -0.000801 0.001778 -0.011546 0.002834 15 H 0.375222 -0.008532 -0.000801 0.001778 -0.011546 0.002834 7 8 9 10 11 12 1 C 0.008853 -0.000325 -0.000325 -0.000859 0.006082 -0.008410 2 C 0.002565 -0.000104 -0.000104 0.003834 -0.079014 0.377311 3 C -0.051084 0.004026 0.004026 -0.016163 0.669571 -0.013198 4 N 0.252414 -0.034103 -0.034103 -0.035263 -0.103825 0.002478 5 C -0.046152 -0.006370 -0.006370 0.007894 0.001545 -0.001130 6 O 0.014403 0.002085 0.002085 0.000962 -0.000163 -0.000049 7 C 4.873073 0.410534 0.410534 0.407300 -0.010206 -0.000108 8 H 0.410534 0.530172 -0.027267 -0.021238 0.000411 -0.000018 9 H 0.410534 -0.027267 0.530172 -0.021238 0.000411 0.000069 10 H 0.407300 -0.021238 -0.021238 0.489452 0.019583 -0.000078 11 O -0.010206 0.000411 0.000411 0.019583 7.841557 0.002941 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002941 0.528147 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002941 -0.013924 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000058 -0.007738 13 14 15 1 C -0.008410 0.375222 0.375222 2 C 0.377311 -0.008532 -0.008532 3 C -0.013198 -0.000801 -0.000801 4 N 0.002478 0.001778 0.001778 5 C -0.001130 -0.011546 -0.011546 6 O -0.000049 0.002834 0.002834 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002941 -0.000058 -0.000058 12 H -0.013924 0.000929 -0.007738 13 H 0.528147 -0.007738 0.000929 14 H -0.007738 0.530249 -0.014438 15 H 0.000929 -0.014438 0.530249 Mulliken charges: 1 1 C -0.163482 2 C -0.166941 3 C 0.210877 4 N -0.098140 5 C 0.207426 6 O -0.345966 7 C -0.271848 8 H 0.142085 9 H 0.142085 10 H 0.165835 11 O -0.351716 12 H 0.132779 13 H 0.132779 14 H 0.132114 15 H 0.132114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098617 3 C 0.210877 4 N -0.098140 5 C 0.207426 6 O -0.345966 7 C 0.178157 11 O -0.351716 APT charges: 1 1 C -0.056494 2 C -0.049935 3 C 1.123805 4 N -0.938545 5 C 1.115229 6 O -0.798202 7 C 0.266927 8 H 0.000859 9 H 0.000859 10 H 0.054658 11 O -0.810240 12 H 0.022795 13 H 0.022795 14 H 0.022745 15 H 0.022745 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123805 4 N -0.938545 5 C 1.115229 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0000 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= 0.0000 XYY= -0.2030 XXY= -8.2207 XXZ= 0.0000 XZZ= 0.7100 YZZ= -1.1974 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5311 YYYY= -469.4444 ZZZZ= -60.1145 XXXY= -3.0642 XXXZ= 0.0000 YYYX= -1.4629 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.9231 XXZZ= -96.1765 YYZZ= -83.7679 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5467 N-N= 3.783970705492D+02 E-N=-1.691762914911D+03 KE= 3.982469840675D+02 Symmetry A' KE= 3.811837055235D+02 Symmetry A" KE= 1.706327854393D+01 Exact polarizability: 80.625 0.678 73.324 0.000 0.000 47.957 Approx polarizability: 92.075 0.646 72.699 0.000 0.000 57.802 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4808 -5.1268 0.0003 0.0005 0.0008 5.0425 Low frequencies --- 53.7744 88.8315 123.3267 Diagonal vibrational polarizability: 17.0086220 8.9295467 30.5485832 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 -- 53.7435 88.8308 123.3265 Red. masses -- 1.0223 1.7848 6.5081 Frc consts -- 0.0017 0.0083 0.0583 IR Inten -- 0.1502 0.0021 15.6962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 -0.00 -0.16 -0.00 0.00 -0.15 2 6 0.00 0.00 -0.01 0.00 -0.00 0.16 -0.00 -0.00 -0.15 3 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.03 4 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.20 5 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.03 6 8 -0.00 0.00 0.01 0.00 -0.00 0.08 0.00 0.00 0.35 7 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.29 8 1 0.50 -0.03 -0.28 0.03 -0.00 -0.01 0.06 0.07 -0.36 9 1 -0.50 0.03 -0.28 -0.03 0.00 -0.01 -0.06 -0.07 -0.36 10 1 0.00 0.00 0.58 -0.00 -0.00 0.03 0.00 -0.00 -0.24 11 8 -0.00 -0.00 -0.02 0.00 0.00 -0.08 -0.00 -0.00 0.34 12 1 0.01 0.00 -0.02 -0.22 -0.19 0.38 0.01 0.13 -0.22 13 1 -0.01 -0.00 -0.02 0.22 0.19 0.38 -0.01 -0.13 -0.22 14 1 -0.01 0.01 0.03 0.22 -0.19 -0.38 0.01 -0.13 -0.22 15 1 0.01 -0.01 0.03 -0.22 0.19 -0.38 -0.01 0.13 -0.22 4 5 6 A" A' A' Frequencies -- 220.4061 288.1627 393.6519 Red. masses -- 3.4933 3.1732 9.1351 Frc consts -- 0.1000 0.1552 0.8340 IR Inten -- 0.7661 4.6714 26.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.08 0.01 0.01 -0.00 0.04 -0.13 -0.00 2 6 -0.00 -0.00 -0.08 0.01 -0.02 0.00 -0.05 -0.12 -0.00 3 6 -0.00 -0.00 0.10 -0.06 -0.02 0.00 0.00 -0.05 0.00 4 7 -0.00 -0.00 0.36 -0.06 -0.01 -0.00 0.01 -0.24 0.00 5 6 -0.00 0.00 0.11 -0.06 0.02 -0.00 0.02 -0.06 -0.00 6 8 -0.00 0.00 -0.05 -0.11 0.15 0.00 -0.16 0.39 0.00 7 6 0.00 0.00 -0.18 0.33 -0.02 0.00 -0.06 -0.31 -0.00 8 1 0.01 0.36 -0.34 0.47 -0.19 -0.01 -0.06 -0.29 -0.01 9 1 -0.01 -0.36 -0.34 0.47 -0.19 0.01 -0.06 -0.29 0.01 10 1 0.00 0.00 -0.31 0.45 0.33 -0.00 -0.07 -0.37 0.00 11 8 -0.00 -0.00 -0.05 -0.10 -0.11 -0.00 0.19 0.42 -0.00 12 1 0.01 0.15 -0.17 0.02 -0.03 0.00 -0.01 -0.14 -0.00 13 1 -0.01 -0.15 -0.17 0.02 -0.03 -0.00 -0.01 -0.14 0.00 14 1 0.01 -0.16 -0.18 0.02 0.02 0.00 0.00 -0.16 0.00 15 1 -0.01 0.16 -0.18 0.02 0.02 -0.00 0.00 -0.16 -0.00 7 8 9 A' A" A" Frequencies -- 573.9630 582.8930 587.7101 Red. masses -- 3.9973 2.8137 2.0874 Frc consts -- 0.7759 0.5633 0.4248 IR Inten -- 0.2327 0.6767 3.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.13 0.00 0.00 0.00 -0.05 -0.00 -0.00 0.06 2 6 0.18 -0.13 -0.00 0.00 -0.00 0.09 -0.00 -0.00 0.01 3 6 -0.13 -0.04 -0.00 0.00 -0.00 0.31 0.00 -0.00 0.06 4 7 -0.13 -0.00 -0.00 -0.00 0.00 -0.07 0.00 0.00 -0.13 5 6 -0.12 0.04 0.00 -0.00 0.00 -0.15 0.00 -0.00 0.24 6 8 -0.04 -0.20 -0.00 -0.00 -0.00 0.06 -0.00 0.00 -0.10 7 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.08 -0.09 -0.00 0.01 -0.05 0.02 0.00 -0.12 0.05 9 1 0.08 -0.09 0.00 -0.01 0.05 0.02 -0.00 0.12 0.05 10 1 0.07 0.17 0.00 -0.00 0.00 0.02 -0.00 0.00 0.05 11 8 -0.04 0.20 0.00 0.00 0.00 -0.13 0.00 -0.00 -0.02 12 1 0.32 -0.26 0.00 0.08 0.55 -0.26 0.14 0.20 -0.17 13 1 0.32 -0.26 -0.00 -0.08 -0.55 -0.26 -0.14 -0.20 -0.17 14 1 0.32 0.26 0.00 0.08 0.18 0.02 0.14 -0.49 -0.28 15 1 0.32 0.26 -0.00 -0.08 -0.18 0.02 -0.14 0.49 -0.28 10 11 12 A' A' A' Frequencies -- 606.5057 685.7458 725.6768 Red. masses -- 9.1355 6.0068 5.1671 Frc consts -- 1.9799 1.6643 1.6032 IR Inten -- 4.3000 47.8102 0.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 0.00 0.24 -0.27 -0.00 0.07 -0.27 -0.00 2 6 -0.05 0.21 0.00 0.24 0.29 0.00 -0.06 -0.26 -0.00 3 6 -0.27 0.06 0.00 -0.01 0.24 0.00 -0.16 -0.01 0.00 4 7 0.00 -0.18 -0.00 -0.01 -0.00 -0.00 0.00 0.05 -0.00 5 6 0.28 0.06 0.00 -0.02 -0.24 0.00 0.16 -0.02 -0.00 6 8 0.35 0.03 -0.00 -0.16 -0.01 -0.00 0.16 0.10 -0.00 7 6 -0.00 -0.35 0.00 -0.04 -0.01 -0.00 0.00 0.28 0.00 8 1 -0.01 -0.32 -0.01 -0.11 0.07 0.01 -0.01 0.28 0.00 9 1 -0.01 -0.32 0.01 -0.11 0.07 -0.01 -0.01 0.28 -0.00 10 1 0.01 -0.32 0.00 -0.09 -0.15 -0.00 0.00 0.28 -0.00 11 8 -0.35 0.02 -0.00 -0.15 0.00 -0.00 -0.17 0.10 -0.00 12 1 0.04 0.11 0.01 0.15 0.33 0.03 -0.01 -0.31 0.00 13 1 0.04 0.11 -0.01 0.15 0.33 -0.03 -0.01 -0.31 -0.00 14 1 -0.05 0.10 -0.01 0.15 -0.31 0.03 0.02 -0.33 0.00 15 1 -0.05 0.10 0.01 0.15 -0.31 -0.03 0.02 -0.33 -0.00 13 14 15 A" A' A' Frequencies -- 843.3018 969.6949 1030.5604 Red. masses -- 1.6069 2.1894 2.0480 Frc consts -- 0.6733 1.2130 1.2815 IR Inten -- 10.6925 22.7113 6.0245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 -0.02 0.10 0.00 -0.21 0.03 -0.00 2 6 -0.00 -0.00 -0.08 -0.03 -0.10 0.00 0.21 0.03 0.00 3 6 -0.00 -0.00 0.13 -0.02 0.08 0.00 -0.02 -0.03 -0.00 4 7 0.00 0.00 -0.06 0.20 0.00 0.00 0.00 -0.01 0.00 5 6 -0.00 -0.00 0.13 -0.02 -0.08 -0.00 0.02 -0.03 0.00 6 8 -0.00 -0.00 -0.03 -0.08 0.01 -0.00 0.00 0.02 -0.00 7 6 -0.00 -0.00 -0.01 0.10 -0.01 0.00 0.00 0.02 -0.00 8 1 0.00 -0.05 0.01 -0.23 0.32 0.05 -0.00 0.03 -0.00 9 1 -0.00 0.05 0.01 -0.23 0.32 -0.05 -0.00 0.03 0.00 10 1 0.00 -0.00 0.01 -0.12 -0.63 -0.00 -0.00 0.02 0.00 11 8 0.00 0.00 -0.03 -0.08 -0.01 -0.00 -0.01 0.02 0.00 12 1 -0.44 -0.10 0.19 0.09 -0.19 -0.01 0.44 -0.18 0.01 13 1 0.44 0.10 0.19 0.09 -0.19 0.01 0.44 -0.18 -0.01 14 1 -0.43 0.10 0.19 0.09 0.19 -0.01 -0.44 -0.18 -0.01 15 1 0.43 -0.10 0.19 0.09 0.19 0.01 -0.44 -0.18 0.01 16 17 18 A" A' A' Frequencies -- 1034.3013 1104.1480 1147.0733 Red. masses -- 2.4029 7.8684 2.4809 Frc consts -- 1.5145 5.6518 1.9233 IR Inten -- 0.0073 17.3810 111.3305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.19 0.11 0.24 0.00 -0.06 0.08 0.00 2 6 0.00 0.00 -0.19 -0.11 0.24 0.00 -0.05 -0.09 -0.00 3 6 -0.00 -0.00 0.16 -0.10 -0.32 -0.00 0.10 0.20 0.00 4 7 0.00 -0.00 -0.00 0.01 -0.32 0.00 0.01 -0.01 -0.00 5 6 0.00 -0.00 -0.16 0.10 -0.33 0.00 0.09 -0.18 -0.00 6 8 0.00 0.00 0.03 -0.07 0.03 0.00 -0.02 0.03 0.00 7 6 0.00 0.00 0.01 -0.00 0.34 -0.00 -0.13 0.00 0.00 8 1 0.01 0.05 -0.01 0.01 0.31 0.00 0.22 -0.29 -0.08 9 1 -0.01 -0.05 -0.01 0.01 0.31 -0.00 0.22 -0.29 0.08 10 1 -0.00 -0.00 -0.03 0.01 0.38 0.00 0.06 0.56 -0.00 11 8 -0.00 0.00 -0.03 0.06 0.03 0.00 -0.02 -0.03 0.00 12 1 -0.17 -0.41 0.13 0.01 0.11 0.01 0.15 -0.20 -0.03 13 1 0.17 0.41 0.13 0.01 0.11 -0.01 0.15 -0.20 0.03 14 1 0.18 -0.41 -0.13 -0.00 0.12 -0.01 0.15 0.21 -0.03 15 1 -0.18 0.41 -0.13 -0.00 0.12 0.01 0.15 0.21 0.03 19 20 21 A" A" A" Frequencies -- 1162.0121 1178.8457 1257.6067 Red. masses -- 1.3326 1.2466 1.1154 Frc consts -- 1.0602 1.0206 1.0393 IR Inten -- 0.8568 1.1123 0.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.00 0.05 -0.00 -0.00 -0.06 2 6 -0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.00 0.05 3 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.09 0.00 -0.00 0.04 4 7 -0.00 -0.00 -0.08 -0.00 -0.00 0.01 0.00 -0.00 0.00 5 6 0.00 -0.00 0.03 0.00 0.00 -0.09 -0.00 0.00 -0.04 6 8 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.14 0.00 -0.00 0.03 -0.00 0.00 -0.00 8 1 0.12 0.61 -0.19 0.02 0.11 -0.03 -0.00 -0.02 0.01 9 1 -0.12 -0.61 -0.19 -0.02 -0.11 -0.03 0.00 0.02 0.01 10 1 0.00 0.00 -0.32 -0.00 -0.00 -0.06 -0.00 0.00 0.01 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 12 1 0.08 -0.05 -0.01 -0.31 0.37 -0.00 0.44 -0.25 -0.02 13 1 -0.08 0.05 -0.01 0.31 -0.37 -0.00 -0.44 0.25 -0.02 14 1 0.03 0.06 0.00 -0.32 -0.37 0.00 -0.43 -0.24 0.02 15 1 -0.03 -0.06 0.00 0.32 0.37 0.00 0.43 0.24 0.02 22 23 24 A' A' A' Frequencies -- 1293.2038 1324.7043 1332.5257 Red. masses -- 1.7172 1.8807 2.9808 Frc consts -- 1.6920 1.9445 3.1184 IR Inten -- 7.4370 28.3526 152.0150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.06 0.00 0.08 0.11 0.00 -0.03 -0.15 0.00 2 6 0.16 -0.05 -0.00 0.07 -0.11 -0.00 -0.05 0.15 -0.00 3 6 -0.02 -0.03 0.00 -0.02 -0.01 -0.00 -0.08 -0.10 -0.00 4 7 0.01 -0.06 -0.00 0.16 -0.01 -0.00 0.26 -0.00 -0.00 5 6 0.01 -0.01 -0.00 -0.03 0.03 0.00 -0.09 0.12 0.00 6 8 0.02 0.02 0.00 -0.05 -0.02 -0.00 -0.03 -0.01 -0.00 7 6 -0.00 0.03 0.00 -0.08 0.01 0.00 -0.11 0.01 0.00 8 1 0.01 0.02 -0.00 0.19 -0.13 -0.10 0.29 -0.17 -0.15 9 1 0.01 0.02 0.00 0.19 -0.13 0.10 0.29 -0.17 0.15 10 1 -0.00 0.04 0.00 -0.01 0.20 -0.00 -0.01 0.26 0.00 11 8 -0.03 0.02 -0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 12 1 -0.30 0.38 -0.01 -0.32 0.27 -0.01 0.25 -0.28 0.08 13 1 -0.30 0.38 0.01 -0.32 0.27 0.01 0.25 -0.28 -0.08 14 1 0.30 0.38 0.02 -0.35 -0.29 -0.01 0.21 0.22 0.08 15 1 0.30 0.38 -0.02 -0.35 -0.29 0.01 0.21 0.22 -0.08 25 26 27 A' A' A' Frequencies -- 1438.8884 1463.7650 1475.2935 Red. masses -- 1.8485 1.0768 1.9788 Frc consts -- 2.2549 1.3594 2.5376 IR Inten -- 62.8530 1.3009 178.1321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.04 -0.03 0.00 -0.02 0.04 -0.00 2 6 0.01 0.01 0.00 0.04 0.02 -0.00 0.03 0.04 0.00 3 6 -0.05 -0.08 0.00 0.01 0.02 -0.00 -0.04 -0.12 0.00 4 7 0.02 0.14 0.00 -0.02 -0.01 -0.00 -0.02 0.20 0.00 5 6 0.05 -0.08 -0.00 0.01 -0.01 0.00 0.05 -0.13 -0.00 6 8 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 7 6 -0.01 -0.18 -0.00 0.01 0.00 0.00 -0.02 0.02 -0.00 8 1 -0.17 0.43 -0.14 -0.05 -0.00 0.03 0.28 -0.28 -0.05 9 1 -0.17 0.43 0.14 -0.05 -0.00 -0.03 0.28 -0.28 0.05 10 1 0.26 0.62 -0.00 0.01 0.02 -0.00 -0.21 -0.55 0.00 11 8 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 12 1 -0.06 0.01 0.04 -0.28 -0.28 0.31 -0.19 -0.12 0.19 13 1 -0.06 0.01 -0.04 -0.28 -0.28 -0.31 -0.19 -0.12 -0.19 14 1 0.04 0.02 -0.01 -0.28 0.27 0.31 0.14 -0.06 -0.13 15 1 0.04 0.02 0.01 -0.28 0.27 -0.31 0.14 -0.06 0.13 28 29 30 A' A" A' Frequencies -- 1487.5281 1495.5331 1515.5596 Red. masses -- 1.1882 1.0384 1.1195 Frc consts -- 1.5491 1.3684 1.5150 IR Inten -- 1.3096 11.7705 25.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 -0.00 4 7 -0.01 0.07 0.00 -0.00 0.00 -0.02 0.05 0.05 -0.00 5 6 0.02 -0.05 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 6 8 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 7 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.03 0.02 -0.00 8 1 0.10 -0.04 -0.05 -0.36 0.33 0.05 -0.40 -0.38 0.40 9 1 0.10 -0.04 0.05 0.36 -0.33 0.05 -0.40 -0.38 -0.40 10 1 -0.06 -0.15 -0.00 -0.00 -0.00 0.72 0.09 0.23 0.00 11 8 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 12 1 0.24 0.27 -0.30 -0.00 0.00 0.00 0.02 0.04 -0.03 13 1 0.24 0.27 0.30 0.00 -0.00 0.00 0.02 0.04 0.03 14 1 -0.25 0.29 0.31 -0.00 -0.00 -0.00 0.00 0.01 0.01 15 1 -0.25 0.29 -0.31 0.00 0.00 -0.00 0.00 0.01 -0.01 31 32 33 A' A' A' Frequencies -- 1816.6841 1883.7918 3075.7598 Red. masses -- 12.6699 12.0019 1.0330 Frc consts -- 24.6368 25.0938 5.7576 IR Inten -- 832.8726 32.5087 21.3677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.00 0.03 0.03 0.00 0.00 -0.00 0.00 2 6 -0.05 0.03 -0.00 -0.03 0.04 0.00 -0.00 -0.00 -0.00 3 6 0.51 -0.26 0.00 0.54 -0.22 -0.00 0.00 0.00 -0.00 4 7 -0.07 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 5 6 0.52 0.26 -0.00 -0.53 -0.21 0.00 -0.00 0.00 0.00 6 8 -0.34 -0.15 0.00 0.32 0.13 -0.00 0.00 0.00 0.00 7 6 0.02 -0.00 -0.00 0.01 -0.03 0.00 -0.01 -0.05 -0.00 8 1 0.02 0.06 -0.01 -0.07 0.11 -0.03 0.29 0.20 0.51 9 1 0.02 0.06 0.01 -0.07 0.11 0.03 0.29 0.20 -0.51 10 1 0.01 -0.07 -0.00 0.07 0.13 -0.00 -0.44 0.15 -0.00 11 8 -0.34 0.15 0.00 -0.32 0.13 -0.00 -0.00 0.00 0.00 12 1 0.05 -0.07 0.01 0.05 -0.06 0.03 0.00 0.00 0.00 13 1 0.05 -0.07 -0.01 0.05 -0.06 -0.03 0.00 0.00 -0.00 14 1 0.05 0.07 0.01 -0.05 -0.06 -0.03 -0.00 0.00 -0.00 15 1 0.05 0.07 -0.01 -0.05 -0.06 0.03 -0.00 0.00 0.00 34 35 36 A' A' A" Frequencies -- 3099.6303 3106.6797 3140.3780 Red. masses -- 1.0603 1.0630 1.1058 Frc consts -- 6.0020 6.0445 6.4254 IR Inten -- 11.0065 1.0851 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 -0.03 0.04 -0.00 -0.00 0.00 0.07 2 6 -0.03 -0.04 -0.00 0.03 0.04 0.00 0.00 0.00 -0.07 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 7 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 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.19 0.22 0.41 -0.19 -0.21 -0.40 0.20 0.23 0.40 13 1 0.19 0.22 -0.41 -0.19 -0.21 0.40 -0.20 -0.23 0.40 14 1 0.19 -0.21 0.40 0.19 -0.22 0.41 -0.19 0.22 -0.40 15 1 0.19 -0.21 -0.40 0.19 -0.22 -0.41 0.19 -0.22 -0.40 37 38 39 A" A" A' Frequencies -- 3148.3029 3155.8915 3182.1597 Red. masses -- 1.1054 1.1033 1.1045 Frc consts -- 6.4552 6.4744 6.5898 IR Inten -- 10.2825 3.0315 0.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -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 7 -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 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.09 0.01 -0.00 8 1 0.34 0.23 0.57 0.00 0.00 0.00 0.14 0.11 0.27 9 1 -0.34 -0.23 0.57 -0.00 -0.00 0.00 0.14 0.11 -0.27 10 1 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.84 -0.29 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.20 0.22 0.40 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 -0.20 -0.22 0.40 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.20 -0.23 0.40 -0.00 0.00 -0.00 15 1 -0.00 0.00 0.00 -0.20 0.23 0.40 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 113.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 576.969577 797.478832 1341.021590 X 0.999937 -0.011197 0.000000 Y 0.011197 0.999937 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15012 0.10861 0.06459 Rotational constants (GHZ): 3.12797 2.26306 1.34580 Zero-point vibrational energy 317575.3 (Joules/Mol) 75.90231 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.32 127.81 177.44 317.12 414.60 (Kelvin) 566.38 825.80 838.65 845.58 872.63 986.64 1044.09 1213.32 1395.17 1482.75 1488.13 1588.62 1650.38 1671.88 1696.10 1809.42 1860.63 1905.95 1917.21 2070.24 2106.03 2122.62 2140.22 2151.74 2180.55 2613.80 2710.36 4425.33 4459.68 4469.82 4518.30 4529.71 4540.62 4578.42 Zero-point correction= 0.120958 (Hartree/Particle) Thermal correction to Energy= 0.128569 Thermal correction to Enthalpy= 0.129514 Thermal correction to Gibbs Free Energy= 0.088100 Sum of electronic and zero-point Energies= -399.893808 Sum of electronic and thermal Energies= -399.886197 Sum of electronic and thermal Enthalpies= -399.885252 Sum of electronic and thermal Free Energies= -399.926666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.679 26.450 87.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.084 Rotational 0.889 2.981 27.914 Vibrational 78.901 20.489 19.164 Vibration 1 0.596 1.976 4.675 Vibration 2 0.602 1.957 3.686 Vibration 3 0.610 1.930 3.048 Vibration 4 0.647 1.810 1.956 Vibration 5 0.685 1.696 1.485 Vibration 6 0.761 1.484 0.986 Vibration 7 0.930 1.088 0.497 Vibration 8 0.940 1.068 0.480 Vibration 9 0.945 1.058 0.471 Vibration 10 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.299753D-40 -40.523237 -93.308201 Total V=0 0.129881D+16 15.113547 34.800228 Vib (Bot) 0.225641D-53 -53.646583 -123.525821 Vib (Bot) 1 0.384502D+01 0.584899 1.346779 Vib (Bot) 2 0.231504D+01 0.364558 0.839425 Vib (Bot) 3 0.165575D+01 0.218995 0.504254 Vib (Bot) 4 0.897297D+00 -0.047064 -0.108368 Vib (Bot) 5 0.664292D+00 -0.177641 -0.409033 Vib (Bot) 6 0.454870D+00 -0.342113 -0.787744 Vib (Bot) 7 0.267094D+00 -0.573336 -1.320154 Vib (Bot) 8 0.260666D+00 -0.583916 -1.344517 Vib (Bot) 9 0.257276D+00 -0.589601 -1.357607 Vib (Bot) 10 0.244548D+00 -0.611637 -1.408346 Vib (V=0) 0.977690D+02 1.990201 4.582608 Vib (V=0) 1 0.437739D+01 0.641216 1.476453 Vib (V=0) 2 0.286842D+01 0.457642 1.053760 Vib (V=0) 3 0.222960D+01 0.348226 0.801821 Vib (V=0) 4 0.152720D+01 0.183896 0.423437 Vib (V=0) 5 0.133143D+01 0.124320 0.286257 Vib (V=0) 6 0.117595D+01 0.070388 0.162075 Vib (V=0) 7 0.106687D+01 0.028111 0.064727 Vib (V=0) 8 0.106387D+01 0.026888 0.061911 Vib (V=0) 9 0.106231D+01 0.026251 0.060444 Vib (V=0) 10 0.105660D+01 0.023911 0.055056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.472440D+08 7.674346 17.670836 Rotational 0.281190D+06 5.449000 12.546785 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: CS ********************************************************************** Harmonic vibro-rotational analysis ********************************************************************** ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = 0.029377 Inertia moments : X= 161.56794 , Y= 223.31682 , Z= 375.52429 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Z from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Z Rotation 24 Vibrations with frequencies: 3182.16 3106.68 3099.63 3075.76 1883.79 1816.68 1515.56 1487.53 1475.29 1463.76 1438.89 1332.53 1324.70 1293.20 1147.07 1104.15 1030.56 969.69 725.68 685.75 606.51 573.96 393.65 288.16 Representation A" ----------------- Z Translation X Rotation Y Rotation 15 Vibrations with frequencies: 3155.89 3148.30 3140.38 1495.53 1257.61 1178.85 1162.01 1034.30 843.30 587.71 582.89 220.41 123.33 88.83 53.74 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 39| 38| 37| 36| 24| 23| 22| 35| 34| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 21| 20| 19| 33| 18| 17| 32| 16| 15| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 31| 30| 29| 14| 13| 12| 11| 10| 9| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 8| 28| 7| 6| 5| 4| 3| 2| 27| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+ (H) | 37| 38| 39| (A) | 26| 25| 1| ----+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) Analysis of symmetry-allowed terms ---------------------------------- ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.280024D-01 0.000000D+00 0.000000D+00 0.475892D-01 26 -0.859608D-02 0.000000D+00 0.000000D+00 -0.375978D-01 -0.474202D-01 27 0.000000D+00 0.000000D+00 -0.295334D-01 0.000000D+00 0.000000D+00 28 -0.355677D+00 0.417875D-02 0.181333D-02 -0.173991D+00 0.377747D-01 29 0.958756D-02 -0.294805D-02 0.303359D+00 0.230912D-01 0.000000D+00 30 -0.427887D-01 0.568221D+00 -0.752617D-02 -0.138106D+00 0.128512D+00 31 -0.222609D+00 -0.878686D-01 -0.199281D-01 -0.708959D+00 -0.608142D-01 32 0.982937D-02 -0.713617D-02 -0.601047D+00 0.426598D-01 0.354207D-02 33 -0.187390D-01 0.306586D+00 -0.447782D-02 -0.497308D-01 0.211011D+00 34 -0.378510D-01 -0.541734D+00 -0.203976D+00 -0.103300D+00 0.198074D+00 35 0.177357D-01 0.240740D+00 -0.457462D+00 0.391554D-01 -0.950530D-01 36 -0.100439D+00 0.169057D+00 0.257604D-02 -0.246944D+00 -0.114180D+00 37 0.254535D-01 -0.103684D+00 0.000000D+00 0.316942D-01 -0.130851D+00 38 -0.533261D-02 0.216997D-02 0.365651D+00 0.138814D-02 0.000000D+00 39 -0.196074D+00 -0.861539D-02 -0.163740D-01 0.450164D-02 -0.101477D-02 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 -0.509959D-01 -0.685680D+00 -0.226871D+00 -0.454352D-02 26 -0.210293D-01 0.587672D+00 0.128164D-01 -0.207243D+00 0.168108D-01 27 0.434292D-01 -0.263800D-01 0.182737D-01 -0.523282D-01 0.694379D+00 28 -0.120625D-01 -0.149310D+00 0.832000D-01 -0.314108D+00 0.236590D-02 29 -0.646995D-01 -0.808961D-02 0.666307D-02 -0.262404D-01 0.340076D+00 30 0.106766D-02 0.252191D-01 0.433563D+00 -0.113113D+00 -0.211674D-01 31 0.174459D-01 -0.378780D+00 -0.393312D-01 -0.636322D-01 -0.160611D-01 32 0.234190D+00 0.519009D-01 -0.145915D-01 0.376677D-01 -0.197670D+00 33 0.000000D+00 0.745714D-01 0.186070D-01 -0.375804D+00 -0.315457D-01 34 -0.140560D+00 0.778840D-01 0.110833D+00 -0.503325D+00 -0.863352D-01 35 -0.308213D+00 -0.697645D-01 -0.419650D-01 0.213430D+00 -0.726462D-01 36 0.593201D-02 0.788911D-02 0.196574D+00 -0.344188D+00 -0.390530D-01 37 0.399959D-02 0.145041D-01 0.223830D-02 -0.763986D-01 -0.603922D-02 38 -0.741711D-01 0.208371D-01 -0.674954D-02 0.141565D-01 -0.585664D-01 39 -0.256373D-01 0.352784D+00 -0.603939D-01 0.100623D+00 0.226367D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.666746D-02 0.222111D-01 -0.160771D-01 -0.516490D+00 -0.734471D-02 26 -0.523445D+00 0.724611D-01 -0.802198D-01 0.633992D-02 0.186638D+00 27 0.123785D-01 0.392430D+00 0.432899D+00 0.000000D+00 0.105627D+00 28 -0.471005D+00 -0.150372D+00 0.138034D+00 -0.192060D-01 -0.272286D+00 29 0.198705D-01 0.941149D-01 0.138400D+00 -0.293780D-02 -0.483568D-01 30 0.566307D-01 0.109922D-01 0.000000D+00 -0.199321D-02 0.146114D-01 31 -0.443062D+00 0.121010D+00 -0.649962D-01 0.648667D-01 -0.291261D-02 32 0.201071D-01 0.411795D+00 0.250800D+00 0.139276D-01 -0.409215D+00 33 0.211028D+00 0.382350D-02 0.646338D-02 -0.220582D+00 -0.217605D-01 34 0.283766D+00 -0.745830D-01 0.103144D+00 0.196356D+00 0.194575D+00 35 -0.145044D+00 -0.133000D+00 0.192629D+00 -0.112951D+00 0.458867D+00 36 0.175889D+00 0.516139D-01 -0.358176D-01 -0.254080D+00 0.170630D-01 37 0.671087D-01 -0.161070D-01 0.144426D-01 -0.370700D-01 -0.253195D-01 38 0.156816D-02 0.107065D+00 0.134544D-01 0.910040D-02 -0.274911D+00 39 0.810458D-01 0.136934D+00 -0.130258D+00 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0.670536D+00 -0.412221D-02 0.389245D-01 0.200032D-01 -0.162026D-01 12 0.575786D-01 0.306183D+00 -0.293087D-01 -0.224108D+00 -0.340887D+00 13 -0.597764D-01 0.466574D+00 0.133161D-01 0.201004D+00 0.806707D-01 14 0.231193D-02 0.343144D-02 0.540404D+00 -0.105159D-01 -0.258112D-01 15 0.218136D+00 0.166899D+00 0.415591D-02 -0.369507D+00 0.625096D+00 16 0.110164D-01 0.191161D-02 -0.691844D-01 -0.150447D-01 0.426946D-02 17 0.156735D-02 -0.136796D-02 -0.239116D+00 0.507866D-02 0.000000D+00 18 0.277873D+00 -0.109340D+00 0.000000D+00 -0.431841D+00 -0.261930D+00 19 -0.493317D-02 0.142408D-02 0.361502D-01 -0.225344D-02 -0.953100D-02 20 -0.401276D-01 -0.354097D-01 0.125968D-02 0.634165D-01 0.385793D+00 21 0.116984D-01 -0.162374D-02 -0.525702D-01 0.206827D-02 0.354459D-02 22 0.587709D-01 0.994866D-01 -0.140008D-02 -0.870396D-01 -0.442836D+00 23 -0.150114D-01 -0.175874D-02 -0.182841D-01 0.154809D-01 -0.178968D-01 24 0.130645D+00 0.960663D-02 -0.225748D-02 -0.184165D+00 0.196168D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 -0.133339D+00 0.000000D+00 8 -0.147691D+00 0.137609D+00 0.000000D+00 9 0.483358D+00 -0.410943D+00 0.283844D-01 0.000000D+00 10 0.423306D-01 -0.104545D-01 0.623963D-01 -0.669335D-01 0.000000D+00 11 -0.342737D+00 -0.323238D+00 0.442720D-01 -0.428773D-01 -0.103545D+00 12 0.257142D-01 0.888716D-01 -0.540573D+00 0.170264D+00 0.748664D-01 13 -0.254676D-01 -0.157141D+00 -0.445853D+00 -0.453895D+00 -0.594098D-01 14 -0.912323D-01 -0.171634D-01 -0.207612D-01 0.576072D-01 -0.653024D+00 15 0.219427D-01 0.280111D+00 -0.225131D+00 -0.617750D-01 0.154931D-01 16 -0.507685D+00 -0.100250D+00 0.118133D-01 -0.266320D-01 0.804529D-01 17 -0.158002D+00 -0.462446D-01 0.144922D-01 -0.362118D-01 0.404086D+00 18 0.831970D-02 0.422183D+00 0.212540D+00 -0.206144D+00 0.212885D-02 19 0.147145D+00 0.530791D-01 -0.990720D-02 0.138918D-01 -0.686522D-01 20 0.325217D-02 -0.735030D-01 0.524211D-02 0.115462D+00 0.498460D-02 21 0.199002D-01 -0.287971D-01 0.115859D-01 -0.216213D-01 0.969232D-01 22 0.160820D-02 0.566452D-01 -0.147432D+00 -0.415469D-01 0.404512D-02 23 -0.533647D+00 -0.794519D-01 0.121857D-01 -0.149276D-01 0.487637D-01 24 -0.497553D-01 0.181793D+00 0.361116D-01 -0.138102D+00 0.199068D-02 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 -0.345598D+00 0.000000D+00 13 0.329922D+00 0.000000D+00 0.000000D+00 14 -0.562358D-01 -0.299908D+00 0.338780D-01 0.000000D+00 15 -0.145088D+00 -0.450605D-01 0.314137D-01 -0.144056D+00 0.000000D+00 16 -0.379555D-01 -0.168632D+00 0.216802D+00 -0.109053D-01 -0.243541D+00 17 0.445584D-02 -0.231106D+00 -0.138710D+00 -0.100459D-01 0.285522D+00 18 0.135751D+00 -0.821403D-01 0.652941D-01 0.706795D-01 -0.255350D-01 19 0.122308D-01 0.785054D-01 -0.130406D+00 0.155673D-02 -0.630681D-01 20 -0.964556D-01 0.994954D-02 -0.128332D-01 0.254293D+00 0.206338D-01 21 -0.168015D-02 -0.207406D+00 0.280086D-01 -0.119672D-01 0.254738D+00 22 0.459730D-01 -0.261019D-02 0.543808D-02 -0.283258D+00 -0.534198D-02 23 -0.271266D-01 -0.159050D+00 0.291958D+00 -0.145763D-01 0.237972D-01 24 0.631210D-01 -0.379289D-01 0.480395D-01 -0.439123D-01 -0.929880D-02 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.481293D-02 0.000000D+00 18 -0.163189D+00 0.348572D+00 0.000000D+00 19 0.113307D-01 -0.133765D-01 0.620238D-01 0.000000D+00 20 -0.365787D+00 0.544612D+00 0.148900D-01 -0.177258D+00 0.000000D+00 21 0.643718D-02 0.388784D-02 0.126216D+00 -0.431551D-02 0.442977D+00 22 -0.354137D+00 -0.394284D+00 -0.631192D-02 -0.214619D+00 -0.177322D-02 23 0.440963D-01 0.313953D-02 0.428009D+00 0.413781D-02 -0.301603D+00 24 -0.543463D+00 -0.763666D-01 0.251248D-01 0.736593D-01 -0.244738D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.000000D+00 22 -0.486349D+00 0.000000D+00 23 -0.507467D-01 -0.331529D+00 0.000000D+00 24 0.618323D+00 -0.203189D-01 0.391956D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.330599D-02 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.136811D-02 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.528960D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.748748D-02 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.113347D-01 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.106088D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.228861D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.772434D-01 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.167655D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.114685D-02 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.326166D-01 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.789394D-02 26 27 28 29 30 26 0.000000D+00 27 0.000000D+00 0.000000D+00 28 0.370922D+00 0.659101D-02 0.000000D+00 29 -0.101390D-01 -0.629214D-02 0.108717D-01 0.000000D+00 30 0.540626D-01 0.494257D+00 -0.831937D-01 0.287407D+00 0.000000D+00 31 0.305072D+00 -0.748616D-01 -0.444097D+00 -0.376565D-01 -0.332888D-01 32 -0.167547D-01 0.185588D-02 0.233564D-01 0.134506D-02 -0.453528D+00 33 0.264921D-01 -0.238780D+00 -0.240521D-01 0.443406D+00 0.229078D-02 34 0.552637D-01 -0.953354D-01 -0.613809D-01 -0.490446D+00 -0.117100D+00 35 -0.222993D-01 0.444904D-01 0.192619D-01 0.225082D+00 -0.250031D+00 36 0.124954D+00 0.587955D-01 -0.141393D+00 0.142598D+00 0.111586D-01 37 -0.584546D-02 -0.352752D-01 0.342251D-01 -0.860858D-01 0.311906D-02 38 -0.112168D-01 0.000000D+00 -0.735051D-02 -0.390190D-02 0.382715D+00 39 -0.243979D+00 -0.443586D-02 -0.298394D+00 0.122034D-01 -0.125488D+00 31 32 33 34 35 31 0.000000D+00 32 0.737805D-01 0.000000D+00 33 0.682855D-02 -0.333364D+00 0.000000D+00 34 0.191832D-01 -0.584772D-02 0.139195D+00 0.000000D+00 35 0.386943D-01 0.100934D-02 0.303308D+00 -0.105996D+00 0.000000D+00 36 0.393630D-01 0.293093D-01 -0.337561D-02 -0.292677D-02 -0.349360D-02 37 0.171748D-01 -0.209136D-01 0.206171D-02 0.492409D-02 0.000000D+00 38 -0.818568D-01 0.195296D-02 -0.150016D+00 -0.107380D+00 0.487932D-01 39 -0.533267D+00 0.295106D-01 -0.337908D-01 -0.716192D-01 0.259068D-01 36 37 38 39 36 0.000000D+00 37 0.950097D-02 0.000000D+00 38 0.448507D-01 -0.306974D-01 0.000000D+00 39 -0.198512D+00 0.302591D-01 0.440485D-02 0.000000D+00 339 Coriolis couplings larger than .100D-02 along the X axis 341 Coriolis couplings larger than .100D-02 along the Y axis 367 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 0.89182 -0.78611 -0.43901 0.00000 -0.00000 -1.38050 Q( 2) 3.56186 0.00318 3.35826 -0.00000 -0.00000 1.29578 Q( 3) -0.02388 0.68885 -0.02537 0.00000 0.00000 -0.00716 Q( 4) 2.19554 -0.10374 3.27824 0.00000 -0.00000 1.90442 Q( 5) 0.86014 0.01230 4.94578 -0.00000 -0.00000 5.97414 Q( 6) -0.02071 2.02176 -0.04631 0.00000 -0.00000 -0.03983 Q( 7) 0.65621 1.18770 0.93391 0.00000 -0.00000 -1.35849 Q( 8) 0.40684 -0.21099 2.40215 -0.00000 0.00000 -0.83255 Q( 9) 1.80040 0.37746 -1.87298 -0.00000 0.00000 -1.87995 Q( 10) 0.18221 -1.08682 -0.14312 -0.00000 -0.00000 -0.19974 Q( 11) -0.14082 0.25901 -0.75474 0.00000 0.00000 0.08527 Q( 12) -0.30877 -0.70230 0.01195 -0.00000 0.00000 0.32204 Q( 13) 0.25151 -0.56069 -0.01945 0.00000 -0.00000 -0.28198 Q( 14) -0.32837 -0.05932 1.35307 -0.00000 -0.00000 0.90817 Q( 15) -0.08290 2.27206 0.01070 -0.00000 -0.00000 0.30052 Q( 16) -0.46700 0.02138 0.24218 0.00000 0.00000 -0.17099 Q( 17) 1.91764 -0.03320 -7.03057 0.00000 0.00000 -5.02615 Q( 18) 0.02267 3.01045 -0.09239 0.00000 0.00000 0.17935 Q( 19) -20.43674 -0.11747 -15.40552 -0.00000 0.00000 -35.83059 Q( 20) -0.42928 11.11778 -0.41033 -0.00000 0.00000 -0.86285 Q( 21) -14.13245 0.03682 22.13955 -0.00000 0.00000 8.06505 Q( 22) -0.10042 10.08532 0.21847 -0.00000 0.00000 0.13452 Q( 23) -1.21682 1.02373 -7.51375 -0.00000 -0.00000 -8.72966 Q( 24) -0.36412 -10.76658 -0.56544 0.00000 0.00000 -0.89778 Q( 25) -0.00000 0.00000 -0.00000 -0.00448 1.51038 0.00000 Q( 26) -0.00000 0.00000 -0.00000 -1.17985 -0.79725 0.00000 Q( 27) -0.00000 0.00000 -0.00000 1.30860 -0.00212 0.00000 Q( 28) 0.00000 -0.00000 0.00000 1.27576 -1.12127 -0.00000 Q( 29) -0.00000 0.00000 0.00000 2.91467 0.04158 -0.00000 Q( 30) 0.00000 0.00000 -0.00000 -0.01936 1.98380 -0.00000 Q( 31) 0.00000 -0.00000 0.00000 -0.22606 -2.23822 0.00000 Q( 32) -0.00000 0.00000 0.00000 0.82181 0.10529 0.00000 Q( 33) 0.00000 0.00000 0.00000 0.00334 0.41123 0.00000 Q( 34) -0.00000 0.00000 0.00000 -0.00487 -2.00193 0.00000 Q( 35) 0.00000 0.00000 -0.00000 -0.01054 0.88547 -0.00000 Q( 36) 0.00000 -0.00000 0.00000 -0.02157 -0.10054 0.00000 Q( 37) 0.00000 0.00000 -0.00000 0.08510 -0.26075 -0.00000 Q( 38) 0.00000 0.00000 -0.00000 -1.24458 0.00772 -0.00000 Q( 39) 0.00000 -0.00000 0.00000 -1.67856 0.08723 0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00001 -0.00002 -0.00000 Q( 2) -0.00002 -0.00001 -0.00000 Q( 3) -0.00002 -0.00001 -0.00000 Q( 4) -0.00002 -0.00001 -0.00000 Q( 5) -0.00001 -0.00002 -0.00001 Q( 6) -0.00001 -0.00002 -0.00001 Q( 7) -0.00006 -0.00008 -0.00006 Q( 8) -0.00002 -0.00001 -0.00002 Q( 9) 0.00018 0.00001 0.00003 Q( 10) -0.00001 -0.00000 -0.00003 Q( 11) 0.00014 -0.00000 0.00000 Q( 12) -0.00003 -0.00002 0.00001 Q( 13) -0.00002 -0.00001 0.00003 Q( 14) -0.00001 -0.00004 0.00004 Q( 15) -0.00008 0.00003 -0.00001 Q( 16) 0.00002 -0.00000 0.00001 Q( 17) -0.00000 -0.00002 -0.00001 Q( 18) 0.00004 -0.00001 0.00002 Q( 19) -0.00006 -0.00002 -0.00002 Q( 20) -0.00010 -0.00002 -0.00000 Q( 21) -0.00004 -0.00004 -0.00005 Q( 22) -0.00005 -0.00002 0.00006 Q( 23) -0.00016 -0.00001 0.00000 Q( 24) -0.00004 -0.00014 0.00003 Q( 25) -0.00002 -0.00001 -0.00000 Q( 26) -0.00002 -0.00001 -0.00000 Q( 27) -0.00002 -0.00001 -0.00000 Q( 28) -0.00036 0.00008 -0.00001 Q( 29) 0.00004 0.00004 -0.00002 Q( 30) -0.00002 -0.00001 -0.00000 Q( 31) 0.00005 0.00002 0.00000 Q( 32) 0.00006 0.00003 0.00001 Q( 33) 0.00005 0.00003 0.00001 Q( 34) 0.00006 0.00002 0.00000 Q( 35) 0.00011 0.00004 0.00000 Q( 36) 0.00011 0.00011 -0.00000 Q( 37) 0.00024 0.00012 0.00000 Q( 38) 0.00023 0.00012 0.00001 Q( 39) 0.00020 0.00021 0.00004 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.18126 -0.45649 -0.13385 Q( 2) -0.56966 -0.28824 -0.05487 Q( 3) -0.56351 -0.28817 -0.05399 Q( 4) -0.46395 -0.29243 -0.06400 Q( 5) -0.19074 -0.58605 -0.30971 Q( 6) -0.26001 -0.59162 -0.43455 Q( 7) -1.86408 -2.27878 -1.68236 Q( 8) -0.45067 -0.27066 -0.68509 Q( 9) 5.37742 0.25805 0.78441 Q( 10) -0.43985 -0.13941 -0.78794 Q( 11) 4.07839 -0.08309 0.06750 Q( 12) -0.78726 -0.66241 0.21710 Q( 13) -0.49067 -0.44050 0.82872 Q( 14) -0.15265 -1.07324 1.13671 Q( 15) -2.51078 0.79355 -0.21518 Q( 16) 0.47003 -0.05022 0.22626 Q( 17) -0.13742 -0.61201 -0.44920 Q( 18) 1.30539 -0.38831 0.64883 Q( 19) -1.82254 -0.46876 -0.66827 Q( 20) -3.12371 -0.56949 -0.10542 Q( 21) -1.29375 -1.33644 -1.43614 Q( 22) -1.35073 -0.66591 1.94448 Q( 23) -4.77231 -0.17542 0.09143 Q( 24) -1.20894 -4.13121 0.94872 Q( 25) -0.72604 -0.35728 -0.04627 Q( 26) -0.67799 -0.31889 -0.04496 Q( 27) -0.74081 -0.37757 -0.04462 Q( 28) -10.77270 2.34949 -0.15591 Q( 29) 1.16701 1.32463 -0.45557 Q( 30) -0.55798 -0.38084 -0.12943 Q( 31) 1.63880 0.69226 0.06116 Q( 32) 1.91803 0.80802 0.21498 Q( 33) 1.49727 0.76106 0.15659 Q( 34) 1.84258 0.71535 0.12278 Q( 35) 3.38691 1.04950 0.14617 Q( 36) 3.44023 3.36758 -0.03790 Q( 37) 7.32248 3.74366 0.00049 Q( 38) 6.90180 3.63479 0.26926 Q( 39) 6.11394 6.35722 1.11998 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.3811324832D-07 -0.1142606440D-02 TauP bbaa -0.5564661090D-07 -0.1668243426D-02 TauP bbbb -0.1705583920D-07 -0.5113211957D-03 TauP ccaa -0.1823712983D-07 -0.5467353977D-03 TauP ccbb -0.5627208424D-08 -0.1686994645D-03 TauP cccc -0.3041082828D-08 -0.9116936961D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.0293771765 | [2B-A-C]/[A-C] Delta : 0.5146885883 | [B-C]/[A-C] Sigma : -3.1210667124 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.6896135940D-08 0.2067409544D-03 DELTA K : -0.5325194701D-08 -0.1596453209D-03 DELTA JK : -0.8106705315D-09 -0.2430329113D-04 delta J : 0.1316088070D-08 0.3945532774D-04 delta K : 0.1120810006D-07 0.3360103866D-03 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.104337714 0.104337729 3127.96642 b 0.075487504 0.075487475 2263.05758 c 0.044890915 0.044890929 1345.79621 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.8650015136D-08 0.2593209299D-03 DJK -0.1133394571D-07 -0.3397831443D-03 DK 0.3444201281D-08 0.1032545568D-03 dJ 0.1316088070D-08 0.3945532774D-04 R5 -0.1300760527D-09 -0.3899581957D-05 R6 0.8769395982D-09 0.2628998776D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.8691691929D-08 0.2605703688D-03 D JK : -0.1158400647D-07 -0.3472797773D-03 D K : 0.3652585248D-08 0.1095017509D-03 d 1 : -0.1316088070D-08 -0.3945532774D-04 d 2 : 0.8977779949D-09 0.2691470718D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.104337714 0.104337710 3127.96585 b 0.075487504 0.075487501 2263.05836 c 0.044890915 0.044890920 1345.79594 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.9528312079D-08 0.2856516099D-03 DJK -0.9938059245D-08 -0.2979355209D-03 DK 0.1170017873D-08 0.3507625342D-04 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.8650015136D-08 0.2593209299D-03 DJK -0.1133394571D-07 -0.3397831443D-03 DK 0.3444201281D-08 0.1032545568D-03 dJ 0.1316088070D-08 0.3945532774D-04 R5 -0.1300760527D-09 -0.3899581957D-05 R6 0.8769395982D-09 0.2628998776D-04 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.018918 0.018918 0.097271 2 0.019378 0.019378 0.102055 3 0.019422 0.019422 0.102519 4 0.019572 0.019572 0.104117 5 0.031957 0.031964 0.277562 6 0.033137 0.033147 0.298446 7 0.039721 0.039774 0.428824 8 0.040470 0.040531 0.445138 9 0.040805 0.040871 0.452552 10 0.041127 0.041197 0.459709 11 0.041838 0.041918 0.475742 12 0.045177 0.045323 0.554720 13 0.045444 0.045596 0.561290 14 0.046551 0.046733 0.588968 15 0.052481 0.052897 0.748588 16 0.054521 0.055053 0.807924 17 0.058415 0.059229 0.927424 18 0.062081 0.063245 1.047503 19 0.082957 0.088113 1.870419 20 0.087787 0.094447 2.094590 21 0.099257 0.110492 2.677661 22 0.104884 0.118911 2.989906 23 0.152926 0.206740 6.356245 24 0.208909 0.347388 11.861781 25 0.019075 0.019075 0.098897 26 0.019121 0.019121 0.099374 27 0.019170 0.019170 0.099876 28 0.040253 0.040312 0.440386 29 0.047868 0.048090 0.622781 30 0.051067 0.051413 0.708780 31 0.051806 0.052188 0.729464 32 0.058203 0.059000 0.920728 33 0.071386 0.073867 1.385030 34 0.102431 0.115196 2.851668 35 0.103277 0.116470 2.898996 36 0.273131 0.561121 20.275805 37 0.488133 1.688546 64.760882 38 0.677689 3.210099 124.824031 39 1.120129 8.686357 341.014335 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.034651 0.035558 Y(1) (Angs) 0.038043 0.039417 Z(1) (Angs) 0.063536 0.127955 X(2) (Angs) 0.034634 0.035529 Y(2) (Angs) 0.038060 0.039452 Z(2) (Angs) 0.063542 0.127386 X(3) (Angs) 0.033103 0.034544 Y(3) (Angs) 0.032739 0.033279 Z(3) (Angs) 0.042702 0.050238 X(4) (Angs) 0.031254 0.032288 Y(4) (Angs) 0.032217 0.033937 Z(4) (Angs) 0.063647 0.095661 X(5) (Angs) 0.033092 0.034534 Y(5) (Angs) 0.032684 0.033213 Z(5) (Angs) 0.042604 0.048870 X(6) (Angs) 0.034742 0.038277 Y(6) (Angs) 0.038732 0.045395 Z(6) (Angs) 0.058972 0.111603 X(7) (Angs) 0.048449 0.060610 Y(7) (Angs) 0.040351 0.043085 Z(7) (Angs) 0.052678 0.089078 X(8) (Angs) 0.296984 0.784441 Y(8) (Angs) 0.127051 0.149393 Z(8) (Angs) 0.186380 0.452664 X(9) (Angs) 0.296984 0.784441 Y(9) (Angs) 0.127051 0.149393 Z(9) (Angs) 0.186380 0.452664 X(10) (Angs) 0.095494 0.107578 Y(10) (Angs) 0.122075 0.128919 Z(10) (Angs) 0.335271 0.899022 X(11) (Angs) 0.034444 0.037617 Y(11) (Angs) 0.037961 0.043780 Z(11) (Angs) 0.059252 0.114486 X(12) (Angs) 0.135281 0.196603 Y(12) (Angs) 0.137686 0.189669 Z(12) (Angs) 0.156367 0.294831 X(13) (Angs) 0.135281 0.196603 Y(13) (Angs) 0.137686 0.189669 Z(13) (Angs) 0.156367 0.294831 X(14) (Angs) 0.135137 0.195945 Y(14) (Angs) 0.137641 0.189597 Z(14) (Angs) 0.156113 0.294816 X(15) (Angs) 0.135137 0.195945 Y(15) (Angs) 0.137641 0.189597 Z(15) (Angs) 0.156113 0.294816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000661 -0.000000000 0.000000250 2 6 0.000000916 -0.000000000 0.000000045 3 6 0.000000385 0.000000000 0.000000295 4 7 0.000000043 0.000000000 -0.000000207 5 6 -0.000000070 -0.000000000 -0.000000356 6 8 -0.000000765 0.000000000 -0.000000092 7 6 -0.000000209 0.000000000 -0.000000689 8 1 -0.000000220 -0.000000004 -0.000000735 9 1 -0.000000220 0.000000004 -0.000000735 10 1 0.000000412 0.000000000 -0.000000686 11 8 0.000000677 -0.000000000 0.000000009 12 1 0.000000126 -0.000000073 0.000000792 13 1 0.000000126 0.000000073 0.000000792 14 1 -0.000000269 -0.000000109 0.000000659 15 1 -0.000000269 0.000000109 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000916 RMS 0.000000408 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039811985 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3968984303 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000000 -0.000007 Rot= 1.000000 0.000001 0.000034 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765959 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32485486D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32570 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39360 0.39848 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47720 0.49332 0.50018 0.50226 0.50959 Alpha virt. eigenvalues -- 0.53031 0.53043 0.54279 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66955 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79790 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88366 0.90040 0.93987 0.94080 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13736 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59971 1.62679 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64821 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01630 2.02554 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11237 2.14292 2.14423 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28288 2.29413 2.30212 Alpha virt. eigenvalues -- 2.30437 2.35804 2.36151 2.40533 2.40645 Alpha virt. eigenvalues -- 2.43203 2.46505 2.48225 2.49564 2.50474 Alpha virt. eigenvalues -- 2.52169 2.56098 2.56836 2.57674 2.61298 Alpha virt. eigenvalues -- 2.65886 2.66255 2.68930 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78487 2.80538 2.80641 2.88152 2.89754 Alpha virt. eigenvalues -- 2.91122 2.94539 2.95292 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00358 3.03631 3.03895 3.04532 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12882 3.14596 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23455 3.24658 3.27194 3.29188 Alpha virt. eigenvalues -- 3.29778 3.30311 3.31882 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37076 3.39052 3.41919 3.42546 3.43009 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50964 3.52376 3.58073 Alpha virt. eigenvalues -- 3.59456 3.59761 3.61988 3.62043 3.67365 Alpha virt. eigenvalues -- 3.69365 3.71520 3.73504 3.86462 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92726 3.93380 3.99181 3.99875 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15430 4.17167 4.21469 Alpha virt. eigenvalues -- 4.25293 4.26092 4.30773 4.31702 4.34109 Alpha virt. eigenvalues -- 4.37591 4.42637 4.47415 4.52556 4.54221 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86545 4.90606 Alpha virt. eigenvalues -- 4.90703 4.91530 5.04587 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19842 5.23360 5.25222 5.33709 5.33837 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53680 22.55758 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249632 0.063807 0.003702 -0.090235 0.265942 -0.076416 2 C 0.063807 5.264750 0.265229 -0.116698 0.020109 0.005008 3 C 0.003702 0.265229 4.649388 0.346253 -0.059478 0.001648 4 N -0.090235 -0.116698 0.346253 6.709102 0.309118 -0.113031 5 C 0.265942 0.020109 -0.059478 0.309118 4.659380 0.672308 6 O -0.076416 0.005008 0.001648 -0.113031 0.672308 7.831510 7 C 0.008852 0.002565 -0.051083 0.252413 -0.046153 0.014401 8 H -0.000334 -0.000110 0.003983 -0.034105 -0.006301 0.002022 9 H -0.000316 -0.000098 0.004068 -0.034103 -0.006440 0.002149 10 H -0.000858 0.003833 -0.016162 -0.035263 0.007893 0.000962 11 O 0.006082 -0.079014 0.669570 -0.103825 0.001545 -0.000163 12 H -0.008383 0.377272 -0.013179 0.002481 -0.001140 -0.000049 13 H -0.008437 0.377349 -0.013217 0.002476 -0.001120 -0.000049 14 H 0.375266 -0.008559 -0.000789 0.001778 -0.011570 0.002836 15 H 0.375178 -0.008504 -0.000813 0.001778 -0.011522 0.002832 7 8 9 10 11 12 1 C 0.008852 -0.000334 -0.000316 -0.000858 0.006082 -0.008383 2 C 0.002565 -0.000110 -0.000098 0.003833 -0.079014 0.377272 3 C -0.051083 0.003983 0.004068 -0.016162 0.669570 -0.013179 4 N 0.252413 -0.034105 -0.034103 -0.035263 -0.103825 0.002481 5 C -0.046153 -0.006301 -0.006440 0.007893 0.001545 -0.001140 6 O 0.014401 0.002022 0.002149 0.000962 -0.000163 -0.000049 7 C 4.873086 0.410636 0.410428 0.407298 -0.010204 -0.000108 8 H 0.410636 0.530305 -0.027267 -0.021293 0.000405 -0.000018 9 H 0.410428 -0.027267 0.530039 -0.021183 0.000417 0.000069 10 H 0.407298 -0.021293 -0.021183 0.489455 0.019581 -0.000077 11 O -0.010204 0.000405 0.000417 0.019581 7.841559 0.002941 12 H -0.000108 -0.000018 0.000069 -0.000077 0.002941 0.528155 13 H -0.000107 0.000069 -0.000018 -0.000079 0.002940 -0.013924 14 H -0.000085 0.000113 -0.000069 0.000028 -0.000058 0.000928 15 H -0.000087 -0.000068 0.000113 0.000029 -0.000058 -0.007742 13 14 15 1 C -0.008437 0.375266 0.375178 2 C 0.377349 -0.008559 -0.008504 3 C -0.013217 -0.000789 -0.000813 4 N 0.002476 0.001778 0.001778 5 C -0.001120 -0.011570 -0.011522 6 O -0.000049 0.002836 0.002832 7 C -0.000107 -0.000085 -0.000087 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000069 0.000113 10 H -0.000079 0.000028 0.000029 11 O 0.002940 -0.000058 -0.000058 12 H -0.013924 0.000928 -0.007742 13 H 0.528139 -0.007734 0.000930 14 H -0.007734 0.530235 -0.014438 15 H 0.000930 -0.014438 0.530263 Mulliken charges: 1 1 C -0.163482 2 C -0.166940 3 C 0.210878 4 N -0.098139 5 C 0.207427 6 O -0.345967 7 C -0.271853 8 H 0.141961 9 H 0.142210 10 H 0.165835 11 O -0.351717 12 H 0.132775 13 H 0.132782 14 H 0.132119 15 H 0.132109 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098617 3 C 0.210878 4 N -0.098139 5 C 0.207427 6 O -0.345967 7 C 0.178154 11 O -0.351717 APT charges: 1 1 C -0.056492 2 C -0.049935 3 C 1.123806 4 N -0.938550 5 C 1.115230 6 O -0.798203 7 C 0.266936 8 H 0.000561 9 H 0.001155 10 H 0.054655 11 O -0.810240 12 H 0.022799 13 H 0.022790 14 H 0.022741 15 H 0.022747 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004346 3 C 1.123806 4 N -0.938550 5 C 1.115230 6 O -0.798203 7 C 0.323307 11 O -0.810240 Electronic spatial extent (au): = 870.7656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0006 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8561 ZZ= -44.0658 XY= -0.0602 XZ= 0.0011 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8793 ZZ= 4.6696 XY= -0.0602 XZ= 0.0011 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5801 YYY= 5.8347 ZZZ= 0.0118 XYY= -0.2029 XXY= -8.2207 XXZ= -0.0139 XZZ= 0.7100 YZZ= -1.1974 YYZ= -0.0028 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5315 YYYY= -469.4470 ZZZZ= -60.1148 XXXY= -3.0641 XXXZ= 0.0287 YYYX= -1.4629 YYYZ= -0.0074 ZZZX= 0.0175 ZZZY= 0.0271 XXYY= -166.9233 XXZZ= -96.1766 YYZZ= -83.7681 XXYZ= -0.0354 YYXZ= 0.0076 ZZXY= 1.5466 N-N= 3.783968984303D+02 E-N=-1.691762529600D+03 KE= 3.982469291662D+02 Exact polarizability: 80.626 0.678 73.324 -0.003 0.008 47.958 Approx polarizability: 92.075 0.646 72.699 -0.003 0.007 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000210 -0.000000607 0.000000514 2 6 -0.000000076 0.000000958 -0.000000107 3 6 0.000000075 0.000000234 -0.000000306 4 7 0.000000208 0.000000115 -0.000000033 5 6 0.000000081 -0.000000225 0.000000259 6 8 0.000000222 -0.000000770 0.000000403 7 6 0.000000341 0.000007218 -0.000000017 8 1 -0.000002894 -0.000002929 -0.000009025 9 1 -0.000005165 -0.000002732 0.000007890 10 1 0.000010354 -0.000001885 0.000001243 11 8 -0.000000031 0.000000807 -0.000000882 12 1 -0.000000742 0.000000146 0.000000090 13 1 -0.000000796 0.000000147 -0.000000143 14 1 -0.000000719 -0.000000221 0.000000114 15 1 -0.000000648 -0.000000255 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010354 RMS 0.000002851 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039811978 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3968984297 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 0.000007 Rot= 1.000000 -0.000001 -0.000034 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765959 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32485486D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32570 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39360 0.39848 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47720 0.49332 0.50018 0.50226 0.50959 Alpha virt. eigenvalues -- 0.53031 0.53043 0.54279 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66955 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79790 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88366 0.90040 0.93987 0.94080 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13736 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59971 1.62679 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64821 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01630 2.02554 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11237 2.14292 2.14423 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28288 2.29413 2.30212 Alpha virt. eigenvalues -- 2.30437 2.35804 2.36151 2.40533 2.40645 Alpha virt. eigenvalues -- 2.43203 2.46505 2.48225 2.49564 2.50474 Alpha virt. eigenvalues -- 2.52169 2.56098 2.56836 2.57674 2.61298 Alpha virt. eigenvalues -- 2.65886 2.66255 2.68930 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78487 2.80538 2.80641 2.88152 2.89754 Alpha virt. eigenvalues -- 2.91122 2.94539 2.95292 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00358 3.03631 3.03895 3.04532 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12882 3.14596 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23455 3.24658 3.27194 3.29188 Alpha virt. eigenvalues -- 3.29778 3.30311 3.31882 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37076 3.39052 3.41919 3.42546 3.43009 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50964 3.52376 3.58073 Alpha virt. eigenvalues -- 3.59456 3.59761 3.61988 3.62043 3.67365 Alpha virt. eigenvalues -- 3.69365 3.71520 3.73504 3.86462 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92726 3.93380 3.99181 3.99875 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15430 4.17167 4.21469 Alpha virt. eigenvalues -- 4.25293 4.26092 4.30773 4.31702 4.34109 Alpha virt. eigenvalues -- 4.37591 4.42637 4.47415 4.52556 4.54221 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86545 4.90606 Alpha virt. eigenvalues -- 4.90703 4.91530 5.04587 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19842 5.23360 5.25222 5.33709 5.33837 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53680 22.55758 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249632 0.063807 0.003702 -0.090235 0.265942 -0.076416 2 C 0.063807 5.264750 0.265229 -0.116698 0.020109 0.005008 3 C 0.003702 0.265229 4.649388 0.346253 -0.059478 0.001648 4 N -0.090235 -0.116698 0.346253 6.709102 0.309118 -0.113031 5 C 0.265942 0.020109 -0.059478 0.309118 4.659380 0.672308 6 O -0.076416 0.005008 0.001648 -0.113031 0.672308 7.831510 7 C 0.008852 0.002565 -0.051083 0.252413 -0.046153 0.014401 8 H -0.000316 -0.000098 0.004068 -0.034103 -0.006440 0.002149 9 H -0.000334 -0.000110 0.003983 -0.034105 -0.006301 0.002022 10 H -0.000858 0.003833 -0.016162 -0.035263 0.007893 0.000962 11 O 0.006082 -0.079014 0.669570 -0.103825 0.001545 -0.000163 12 H -0.008437 0.377349 -0.013217 0.002476 -0.001120 -0.000049 13 H -0.008383 0.377272 -0.013179 0.002481 -0.001140 -0.000049 14 H 0.375178 -0.008504 -0.000813 0.001778 -0.011522 0.002832 15 H 0.375266 -0.008559 -0.000789 0.001778 -0.011570 0.002836 7 8 9 10 11 12 1 C 0.008852 -0.000316 -0.000334 -0.000858 0.006082 -0.008437 2 C 0.002565 -0.000098 -0.000110 0.003833 -0.079014 0.377349 3 C -0.051083 0.004068 0.003983 -0.016162 0.669570 -0.013217 4 N 0.252413 -0.034103 -0.034105 -0.035263 -0.103825 0.002476 5 C -0.046153 -0.006440 -0.006301 0.007893 0.001545 -0.001120 6 O 0.014401 0.002149 0.002022 0.000962 -0.000163 -0.000049 7 C 4.873086 0.410428 0.410636 0.407298 -0.010204 -0.000107 8 H 0.410428 0.530039 -0.027267 -0.021183 0.000417 -0.000018 9 H 0.410636 -0.027267 0.530305 -0.021293 0.000405 0.000069 10 H 0.407298 -0.021183 -0.021293 0.489455 0.019581 -0.000079 11 O -0.010204 0.000417 0.000405 0.019581 7.841559 0.002940 12 H -0.000107 -0.000018 0.000069 -0.000079 0.002940 0.528139 13 H -0.000108 0.000069 -0.000018 -0.000077 0.002941 -0.013924 14 H -0.000087 0.000113 -0.000068 0.000029 -0.000058 0.000930 15 H -0.000085 -0.000069 0.000113 0.000028 -0.000058 -0.007734 13 14 15 1 C -0.008383 0.375178 0.375266 2 C 0.377272 -0.008504 -0.008559 3 C -0.013179 -0.000813 -0.000789 4 N 0.002481 0.001778 0.001778 5 C -0.001140 -0.011522 -0.011570 6 O -0.000049 0.002832 0.002836 7 C -0.000108 -0.000087 -0.000085 8 H 0.000069 0.000113 -0.000069 9 H -0.000018 -0.000068 0.000113 10 H -0.000077 0.000029 0.000028 11 O 0.002941 -0.000058 -0.000058 12 H -0.013924 0.000930 -0.007734 13 H 0.528155 -0.007742 0.000928 14 H -0.007742 0.530263 -0.014438 15 H 0.000928 -0.014438 0.530235 Mulliken charges: 1 1 C -0.163482 2 C -0.166940 3 C 0.210878 4 N -0.098139 5 C 0.207427 6 O -0.345967 7 C -0.271853 8 H 0.142210 9 H 0.141961 10 H 0.165835 11 O -0.351717 12 H 0.132782 13 H 0.132775 14 H 0.132109 15 H 0.132119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098617 3 C 0.210878 4 N -0.098139 5 C 0.207427 6 O -0.345967 7 C 0.178154 11 O -0.351717 APT charges: 1 1 C -0.056492 2 C -0.049935 3 C 1.123806 4 N -0.938550 5 C 1.115230 6 O -0.798203 7 C 0.266936 8 H 0.001155 9 H 0.000561 10 H 0.054655 11 O -0.810240 12 H 0.022790 13 H 0.022799 14 H 0.022747 15 H 0.022741 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004346 3 C 1.123806 4 N -0.938550 5 C 1.115230 6 O -0.798203 7 C 0.323307 11 O -0.810240 Electronic spatial extent (au): = 870.7656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0006 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8561 ZZ= -44.0658 XY= -0.0602 XZ= -0.0011 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8793 ZZ= 4.6696 XY= -0.0602 XZ= -0.0011 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5801 YYY= 5.8347 ZZZ= -0.0118 XYY= -0.2029 XXY= -8.2207 XXZ= 0.0139 XZZ= 0.7100 YZZ= -1.1974 YYZ= 0.0028 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5315 YYYY= -469.4470 ZZZZ= -60.1148 XXXY= -3.0641 XXXZ= -0.0287 YYYX= -1.4629 YYYZ= 0.0074 ZZZX= -0.0175 ZZZY= -0.0271 XXYY= -166.9233 XXZZ= -96.1766 YYZZ= -83.7681 XXYZ= 0.0354 YYXZ= -0.0076 ZZXY= 1.5466 N-N= 3.783968984297D+02 E-N=-1.691762529599D+03 KE= 3.982469291662D+02 Exact polarizability: 80.626 0.678 73.324 0.003 -0.008 47.958 Approx polarizability: 92.075 0.646 72.699 0.003 -0.007 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000210 -0.000000607 -0.000000514 2 6 -0.000000076 0.000000958 0.000000107 3 6 0.000000075 0.000000234 0.000000306 4 7 0.000000208 0.000000115 0.000000033 5 6 0.000000081 -0.000000225 -0.000000259 6 8 0.000000222 -0.000000770 -0.000000403 7 6 0.000000341 0.000007218 0.000000017 8 1 -0.000005165 -0.000002732 -0.000007890 9 1 -0.000002894 -0.000002929 0.000009025 10 1 0.000010354 -0.000001885 -0.000001243 11 8 -0.000000031 0.000000807 0.000000882 12 1 -0.000000796 0.000000147 0.000000143 13 1 -0.000000742 0.000000146 -0.000000090 14 1 -0.000000648 -0.000000255 0.000000000 15 1 -0.000000719 -0.000000221 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010354 RMS 0.000002851 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040364946 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969537335 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765926 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32482831D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39847 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53032 0.53043 0.54278 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93990 0.94077 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64792 1.64822 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01633 2.02552 2.04944 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11237 2.14303 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28288 2.29412 2.30212 Alpha virt. eigenvalues -- 2.30438 2.35804 2.36151 2.40533 2.40646 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48225 2.49565 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57672 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70462 2.72333 Alpha virt. eigenvalues -- 2.78486 2.80538 2.80642 2.88151 2.89756 Alpha virt. eigenvalues -- 2.91121 2.94538 2.95293 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03630 3.03898 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14592 3.15119 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23455 3.24659 3.27194 3.29189 Alpha virt. eigenvalues -- 3.29777 3.30311 3.31880 3.32118 3.33631 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42538 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50965 3.52376 3.58072 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61994 3.62038 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71520 3.73503 3.86463 3.87428 Alpha virt. eigenvalues -- 3.90370 3.92726 3.93380 3.99176 3.99880 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15429 4.17168 4.21469 Alpha virt. eigenvalues -- 4.25295 4.26091 4.30773 4.31702 4.34111 Alpha virt. eigenvalues -- 4.37591 4.42638 4.47416 4.52556 4.54224 Alpha virt. eigenvalues -- 4.63302 4.67397 4.82362 4.86544 4.90607 Alpha virt. eigenvalues -- 4.90703 4.91530 5.04586 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45229 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20568 22.53679 22.55765 22.65972 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249625 0.063815 0.003700 -0.090232 0.265945 -0.076416 2 C 0.063815 5.264745 0.265232 -0.116699 0.020108 0.005008 3 C 0.003700 0.265232 4.649388 0.346254 -0.059478 0.001648 4 N -0.090232 -0.116699 0.346254 6.709101 0.309115 -0.113032 5 C 0.265945 0.020108 -0.059478 0.309115 4.659381 0.672308 6 O -0.076416 0.005008 0.001648 -0.113032 0.672308 7.831509 7 C 0.008853 0.002565 -0.051083 0.252414 -0.046152 0.014403 8 H -0.000351 -0.000087 0.004007 -0.034118 -0.006332 0.002079 9 H -0.000300 -0.000120 0.004044 -0.034089 -0.006409 0.002090 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006081 -0.079014 0.669570 -0.103825 0.001545 -0.000163 12 H -0.008286 0.377042 -0.013042 0.002460 -0.001195 -0.000048 13 H -0.008535 0.377580 -0.013356 0.002496 -0.001065 -0.000051 14 H 0.374974 -0.008421 -0.000859 0.001759 -0.011402 0.002820 15 H 0.375471 -0.008644 -0.000742 0.001798 -0.011692 0.002847 7 8 9 10 11 12 1 C 0.008853 -0.000351 -0.000300 -0.000859 0.006081 -0.008286 2 C 0.002565 -0.000087 -0.000120 0.003834 -0.079014 0.377042 3 C -0.051083 0.004007 0.004044 -0.016162 0.669570 -0.013042 4 N 0.252414 -0.034118 -0.034089 -0.035263 -0.103825 0.002460 5 C -0.046152 -0.006332 -0.006409 0.007894 0.001545 -0.001195 6 O 0.014403 0.002079 0.002090 0.000962 -0.000163 -0.000048 7 C 4.873073 0.410558 0.410510 0.407300 -0.010206 -0.000108 8 H 0.410558 0.530169 -0.027267 -0.021241 0.000410 -0.000018 9 H 0.410510 -0.027267 0.530175 -0.021235 0.000413 0.000069 10 H 0.407300 -0.021241 -0.021235 0.489452 0.019583 -0.000078 11 O -0.010206 0.000410 0.000413 0.019583 7.841559 0.002925 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002925 0.528255 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002956 -0.013924 14 H -0.000085 0.000114 -0.000069 0.000028 -0.000057 0.000947 15 H -0.000087 -0.000068 0.000113 0.000028 -0.000060 -0.007739 13 14 15 1 C -0.008535 0.374974 0.375471 2 C 0.377580 -0.008421 -0.008644 3 C -0.013356 -0.000859 -0.000742 4 N 0.002496 0.001759 0.001798 5 C -0.001065 -0.011402 -0.011692 6 O -0.000051 0.002820 0.002847 7 C -0.000108 -0.000085 -0.000087 8 H 0.000069 0.000114 -0.000068 9 H -0.000018 -0.000069 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002956 -0.000057 -0.000060 12 H -0.013924 0.000947 -0.007739 13 H 0.528038 -0.007736 0.000911 14 H -0.007736 0.530348 -0.014438 15 H 0.000911 -0.014438 0.530150 Mulliken charges: 1 1 C -0.163485 2 C -0.166944 3 C 0.210880 4 N -0.098139 5 C 0.207429 6 O -0.345967 7 C -0.271848 8 H 0.142076 9 H 0.142093 10 H 0.165835 11 O -0.351717 12 H 0.132739 13 H 0.132820 14 H 0.132076 15 H 0.132153 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100744 2 C 0.098615 3 C 0.210880 4 N -0.098139 5 C 0.207429 6 O -0.345967 7 C 0.178156 11 O -0.351717 APT charges: 1 1 C -0.056491 2 C -0.049933 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798203 7 C 0.266927 8 H 0.000829 9 H 0.000888 10 H 0.054658 11 O -0.810241 12 H 0.022771 13 H 0.022817 14 H 0.022720 15 H 0.022767 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798203 7 C 0.323302 11 O -0.810241 Electronic spatial extent (au): = 870.7654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0001 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= 0.0074 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0074 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= 0.0004 XYY= -0.2030 XXY= -8.2207 XXZ= -0.0006 XZZ= 0.7100 YZZ= -1.1974 YYZ= -0.0001 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4449 ZZZZ= -60.1147 XXXY= -3.0642 XXXZ= 0.0192 YYYX= -1.4629 YYYZ= -0.0002 ZZZX= 0.0175 ZZZY= 0.0010 XXYY= -166.9231 XXZZ= -96.1766 YYZZ= -83.7681 XXYZ= -0.0016 YYXZ= -0.0136 ZZXY= 1.5467 N-N= 3.783969537335D+02 E-N=-1.691762662865D+03 KE= 3.982469633094D+02 Exact polarizability: 80.626 0.678 73.324 -0.003 0.001 47.958 Approx polarizability: 92.075 0.646 72.699 -0.011 0.001 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000506 -0.000002170 -0.000008313 2 6 -0.000000818 -0.000000602 0.000008397 3 6 -0.000000166 0.000000205 0.000000050 4 7 0.000000194 -0.000000193 -0.000000059 5 6 0.000000198 -0.000000272 -0.000000085 6 8 -0.000000018 -0.000000830 0.000005399 7 6 0.000000682 -0.000000268 0.000000041 8 1 0.000000826 -0.000000240 -0.000000087 9 1 0.000000604 -0.000000196 -0.000000025 10 1 0.000000733 0.000000419 0.000000122 11 8 0.000000132 0.000000599 -0.000005458 12 1 -0.000000736 0.000000293 0.000003452 13 1 0.000001167 0.000001885 -0.000000317 14 1 -0.000000708 -0.000000101 -0.000003240 15 1 -0.000002596 0.000001471 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008397 RMS 0.000002337 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040364950 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969537339 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000043 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765926 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32482831D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39847 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53032 0.53043 0.54278 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93990 0.94077 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64792 1.64822 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01633 2.02552 2.04944 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11237 2.14303 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28288 2.29412 2.30212 Alpha virt. eigenvalues -- 2.30438 2.35804 2.36151 2.40533 2.40646 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48225 2.49565 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57672 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70462 2.72333 Alpha virt. eigenvalues -- 2.78486 2.80538 2.80642 2.88151 2.89756 Alpha virt. eigenvalues -- 2.91121 2.94538 2.95293 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03630 3.03898 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14592 3.15119 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23455 3.24659 3.27194 3.29189 Alpha virt. eigenvalues -- 3.29777 3.30311 3.31880 3.32118 3.33631 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42538 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50965 3.52376 3.58072 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61994 3.62038 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71520 3.73503 3.86463 3.87428 Alpha virt. eigenvalues -- 3.90370 3.92726 3.93380 3.99176 3.99880 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15429 4.17168 4.21469 Alpha virt. eigenvalues -- 4.25295 4.26091 4.30773 4.31702 4.34111 Alpha virt. eigenvalues -- 4.37591 4.42638 4.47416 4.52556 4.54224 Alpha virt. eigenvalues -- 4.63302 4.67397 4.82362 4.86544 4.90607 Alpha virt. eigenvalues -- 4.90703 4.91530 5.04586 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45229 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20568 22.53679 22.55765 22.65972 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249625 0.063815 0.003700 -0.090232 0.265945 -0.076416 2 C 0.063815 5.264745 0.265232 -0.116699 0.020108 0.005008 3 C 0.003700 0.265232 4.649388 0.346254 -0.059478 0.001648 4 N -0.090232 -0.116699 0.346254 6.709101 0.309115 -0.113032 5 C 0.265945 0.020108 -0.059478 0.309115 4.659381 0.672308 6 O -0.076416 0.005008 0.001648 -0.113032 0.672308 7.831509 7 C 0.008853 0.002565 -0.051083 0.252414 -0.046152 0.014403 8 H -0.000300 -0.000120 0.004044 -0.034089 -0.006409 0.002090 9 H -0.000351 -0.000087 0.004007 -0.034118 -0.006332 0.002079 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006081 -0.079014 0.669570 -0.103825 0.001545 -0.000163 12 H -0.008535 0.377580 -0.013356 0.002496 -0.001065 -0.000051 13 H -0.008286 0.377042 -0.013042 0.002460 -0.001195 -0.000048 14 H 0.375471 -0.008644 -0.000742 0.001798 -0.011692 0.002847 15 H 0.374974 -0.008421 -0.000859 0.001759 -0.011402 0.002820 7 8 9 10 11 12 1 C 0.008853 -0.000300 -0.000351 -0.000859 0.006081 -0.008535 2 C 0.002565 -0.000120 -0.000087 0.003834 -0.079014 0.377580 3 C -0.051083 0.004044 0.004007 -0.016162 0.669570 -0.013356 4 N 0.252414 -0.034089 -0.034118 -0.035263 -0.103825 0.002496 5 C -0.046152 -0.006409 -0.006332 0.007894 0.001545 -0.001065 6 O 0.014403 0.002090 0.002079 0.000962 -0.000163 -0.000051 7 C 4.873073 0.410510 0.410558 0.407300 -0.010206 -0.000108 8 H 0.410510 0.530175 -0.027267 -0.021235 0.000413 -0.000018 9 H 0.410558 -0.027267 0.530169 -0.021241 0.000410 0.000069 10 H 0.407300 -0.021235 -0.021241 0.489452 0.019583 -0.000078 11 O -0.010206 0.000413 0.000410 0.019583 7.841559 0.002956 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002956 0.528038 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002925 -0.013924 14 H -0.000087 0.000113 -0.000068 0.000028 -0.000060 0.000911 15 H -0.000085 -0.000069 0.000114 0.000028 -0.000057 -0.007736 13 14 15 1 C -0.008286 0.375471 0.374974 2 C 0.377042 -0.008644 -0.008421 3 C -0.013042 -0.000742 -0.000859 4 N 0.002460 0.001798 0.001759 5 C -0.001195 -0.011692 -0.011402 6 O -0.000048 0.002847 0.002820 7 C -0.000108 -0.000087 -0.000085 8 H 0.000069 0.000113 -0.000069 9 H -0.000018 -0.000068 0.000114 10 H -0.000078 0.000028 0.000028 11 O 0.002925 -0.000060 -0.000057 12 H -0.013924 0.000911 -0.007736 13 H 0.528255 -0.007739 0.000947 14 H -0.007739 0.530150 -0.014438 15 H 0.000947 -0.014438 0.530348 Mulliken charges: 1 1 C -0.163485 2 C -0.166944 3 C 0.210880 4 N -0.098139 5 C 0.207429 6 O -0.345967 7 C -0.271848 8 H 0.142093 9 H 0.142076 10 H 0.165835 11 O -0.351717 12 H 0.132820 13 H 0.132739 14 H 0.132153 15 H 0.132076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100744 2 C 0.098615 3 C 0.210880 4 N -0.098139 5 C 0.207429 6 O -0.345967 7 C 0.178156 11 O -0.351717 APT charges: 1 1 C -0.056491 2 C -0.049933 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798203 7 C 0.266927 8 H 0.000888 9 H 0.000829 10 H 0.054658 11 O -0.810241 12 H 0.022817 13 H 0.022771 14 H 0.022767 15 H 0.022720 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798203 7 C 0.323302 11 O -0.810241 Electronic spatial extent (au): = 870.7654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0001 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= -0.0074 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0074 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= -0.0004 XYY= -0.2030 XXY= -8.2207 XXZ= 0.0006 XZZ= 0.7100 YZZ= -1.1974 YYZ= 0.0001 XYZ= -0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4449 ZZZZ= -60.1147 XXXY= -3.0642 XXXZ= -0.0192 YYYX= -1.4629 YYYZ= 0.0002 ZZZX= -0.0175 ZZZY= -0.0010 XXYY= -166.9231 XXZZ= -96.1766 YYZZ= -83.7681 XXYZ= 0.0016 YYXZ= 0.0136 ZZXY= 1.5467 N-N= 3.783969537339D+02 E-N=-1.691762662866D+03 KE= 3.982469633094D+02 Exact polarizability: 80.626 0.678 73.324 0.003 -0.001 47.958 Approx polarizability: 92.075 0.646 72.699 0.011 -0.001 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000506 -0.000002170 0.000008313 2 6 -0.000000818 -0.000000602 -0.000008397 3 6 -0.000000166 0.000000205 -0.000000050 4 7 0.000000194 -0.000000193 0.000000059 5 6 0.000000198 -0.000000272 0.000000085 6 8 -0.000000018 -0.000000830 -0.000005399 7 6 0.000000682 -0.000000268 -0.000000041 8 1 0.000000604 -0.000000196 0.000000025 9 1 0.000000826 -0.000000240 0.000000087 10 1 0.000000733 0.000000419 -0.000000122 11 8 0.000000132 0.000000599 0.000005458 12 1 0.000001167 0.000001885 0.000000317 13 1 -0.000000736 0.000000293 -0.000003452 14 1 -0.000002596 0.000001471 -0.000000122 15 1 -0.000000708 -0.000000101 0.000003240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008397 RMS 0.000002337 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040814011 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969986410 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 -0.000000 -0.000113 Rot= 1.000000 0.000001 -0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765876 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32483556D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49332 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53037 0.53038 0.54278 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93993 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62678 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64820 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01632 2.02552 2.04944 Alpha virt. eigenvalues -- 2.08533 2.09565 2.11236 2.14302 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28289 2.29412 2.30212 Alpha virt. eigenvalues -- 2.30437 2.35804 2.36151 2.40534 2.40646 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48226 2.49565 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57672 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78487 2.80539 2.80642 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91121 2.94540 2.95291 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03630 3.03897 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14594 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23291 3.23455 3.24657 3.27194 3.29190 Alpha virt. eigenvalues -- 3.29778 3.30310 3.31882 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42539 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48640 3.50964 3.52376 3.58073 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61992 3.62039 3.67366 Alpha virt. eigenvalues -- 3.69365 3.71520 3.73503 3.86462 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92726 3.93381 3.99181 3.99875 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15430 4.17168 4.21469 Alpha virt. eigenvalues -- 4.25295 4.26092 4.30773 4.31703 4.34110 Alpha virt. eigenvalues -- 4.37591 4.42638 4.47416 4.52556 4.54224 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86544 4.90609 Alpha virt. eigenvalues -- 4.90701 4.91531 5.04587 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53680 22.55765 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249623 0.063813 0.003700 -0.090232 0.265945 -0.076416 2 C 0.063813 5.264745 0.265232 -0.116700 0.020108 0.005008 3 C 0.003700 0.265232 4.649387 0.346255 -0.059478 0.001648 4 N -0.090232 -0.116700 0.346255 6.709101 0.309115 -0.113031 5 C 0.265945 0.020108 -0.059478 0.309115 4.659381 0.672308 6 O -0.076416 0.005008 0.001648 -0.113031 0.672308 7.831510 7 C 0.008853 0.002565 -0.051083 0.252414 -0.046152 0.014403 8 H -0.000319 -0.000109 0.004023 -0.034088 -0.006384 0.002100 9 H -0.000332 -0.000098 0.004028 -0.034119 -0.006356 0.002070 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079014 0.669571 -0.103825 0.001545 -0.000163 12 H -0.008420 0.377292 -0.013168 0.002465 -0.001125 -0.000050 13 H -0.008400 0.377329 -0.013229 0.002492 -0.001135 -0.000049 14 H 0.375248 -0.008529 -0.000802 0.001793 -0.011581 0.002840 15 H 0.375196 -0.008534 -0.000800 0.001764 -0.011511 0.002828 7 8 9 10 11 12 1 C 0.008853 -0.000319 -0.000332 -0.000859 0.006082 -0.008420 2 C 0.002565 -0.000109 -0.000098 0.003834 -0.079014 0.377292 3 C -0.051083 0.004023 0.004028 -0.016162 0.669571 -0.013168 4 N 0.252414 -0.034088 -0.034119 -0.035263 -0.103825 0.002465 5 C -0.046152 -0.006384 -0.006356 0.007894 0.001545 -0.001125 6 O 0.014403 0.002100 0.002070 0.000962 -0.000163 -0.000050 7 C 4.873073 0.410529 0.410540 0.407300 -0.010206 -0.000107 8 H 0.410529 0.530135 -0.027267 -0.021235 0.000410 -0.000018 9 H 0.410540 -0.027267 0.530209 -0.021241 0.000412 0.000069 10 H 0.407300 -0.021235 -0.021241 0.489452 0.019583 -0.000078 11 O -0.010206 0.000410 0.000412 0.019583 7.841559 0.002934 12 H -0.000107 -0.000018 0.000069 -0.000078 0.002934 0.528176 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002948 -0.013924 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000086 -0.000069 0.000113 0.000028 -0.000059 -0.007743 13 14 15 1 C -0.008400 0.375248 0.375196 2 C 0.377329 -0.008529 -0.008534 3 C -0.013229 -0.000802 -0.000800 4 N 0.002492 0.001793 0.001764 5 C -0.001135 -0.011581 -0.011511 6 O -0.000049 0.002840 0.002828 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000069 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002948 -0.000058 -0.000059 12 H -0.013924 0.000929 -0.007743 13 H 0.528117 -0.007732 0.000929 14 H -0.007732 0.530219 -0.014438 15 H 0.000929 -0.014438 0.530279 Mulliken charges: 1 1 C -0.163482 2 C -0.166940 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345967 7 C -0.271848 8 H 0.142111 9 H 0.142059 10 H 0.165835 11 O -0.351718 12 H 0.132769 13 H 0.132789 14 H 0.132124 15 H 0.132103 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098617 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345967 7 C 0.178156 11 O -0.351718 APT charges: 1 1 C -0.056493 2 C -0.049934 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798203 7 C 0.266927 8 H 0.000885 9 H 0.000833 10 H 0.054658 11 O -0.810241 12 H 0.022794 13 H 0.022795 14 H 0.022745 15 H 0.022744 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798203 7 C 0.323302 11 O -0.810241 Electronic spatial extent (au): = 870.7653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0061 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= -0.0001 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0001 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= 0.0099 XYY= -0.2030 XXY= -8.2207 XXZ= -0.0302 XZZ= 0.7100 YZZ= -1.1974 YYZ= 0.0009 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4445 ZZZZ= -60.1147 XXXY= -3.0642 XXXZ= -0.0002 YYYX= -1.4629 YYYZ= -0.0083 ZZZX= -0.0036 ZZZY= 0.0110 XXYY= -166.9232 XXZZ= -96.1766 YYZZ= -83.7680 XXYZ= -0.0055 YYXZ= 0.0013 ZZXY= 1.5467 N-N= 3.783969986410D+02 E-N=-1.691762765513D+03 KE= 3.982469804860D+02 Exact polarizability: 80.626 0.678 73.324 -0.000 0.001 47.957 Approx polarizability: 92.075 0.646 72.699 -0.000 0.003 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000051 -0.000000604 0.000007526 2 6 -0.000000224 0.000000982 0.000007620 3 6 -0.000000628 0.000000637 -0.000001417 4 7 0.000000232 -0.000000150 0.000012044 5 6 0.000000652 0.000000163 -0.000001555 6 8 -0.000000835 -0.000001089 -0.000023754 7 6 0.000000710 -0.000000233 0.000014852 8 1 0.000000425 -0.000000525 0.000001468 9 1 0.000000973 0.000000051 0.000001568 10 1 0.000000712 0.000000433 0.000001047 11 8 0.000000943 0.000000358 -0.000023217 12 1 -0.000000772 -0.000000354 0.000001147 13 1 -0.000000711 0.000000735 0.000000770 14 1 -0.000000734 0.000000347 0.000000939 15 1 -0.000000691 -0.000000750 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023754 RMS 0.000005980 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040814016 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969986415 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 0.000113 Rot= 1.000000 -0.000001 0.000002 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765876 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32483556D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49332 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53037 0.53038 0.54278 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93993 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62678 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64820 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01632 2.02552 2.04944 Alpha virt. eigenvalues -- 2.08533 2.09565 2.11236 2.14302 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28289 2.29412 2.30212 Alpha virt. eigenvalues -- 2.30437 2.35804 2.36151 2.40534 2.40646 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48226 2.49565 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57672 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78487 2.80539 2.80642 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91121 2.94540 2.95291 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03630 3.03897 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14594 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23291 3.23455 3.24657 3.27194 3.29190 Alpha virt. eigenvalues -- 3.29778 3.30310 3.31882 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42539 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48640 3.50964 3.52376 3.58073 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61992 3.62039 3.67366 Alpha virt. eigenvalues -- 3.69365 3.71520 3.73503 3.86462 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92726 3.93381 3.99181 3.99875 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15430 4.17168 4.21469 Alpha virt. eigenvalues -- 4.25295 4.26092 4.30773 4.31703 4.34110 Alpha virt. eigenvalues -- 4.37591 4.42638 4.47416 4.52556 4.54224 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86544 4.90609 Alpha virt. eigenvalues -- 4.90701 4.91531 5.04587 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53680 22.55765 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249623 0.063813 0.003700 -0.090232 0.265945 -0.076416 2 C 0.063813 5.264745 0.265232 -0.116700 0.020108 0.005008 3 C 0.003700 0.265232 4.649387 0.346255 -0.059478 0.001648 4 N -0.090232 -0.116700 0.346255 6.709101 0.309115 -0.113031 5 C 0.265945 0.020108 -0.059478 0.309115 4.659381 0.672308 6 O -0.076416 0.005008 0.001648 -0.113031 0.672308 7.831510 7 C 0.008853 0.002565 -0.051083 0.252414 -0.046152 0.014403 8 H -0.000332 -0.000098 0.004028 -0.034119 -0.006356 0.002070 9 H -0.000319 -0.000109 0.004023 -0.034088 -0.006384 0.002100 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079014 0.669571 -0.103825 0.001545 -0.000163 12 H -0.008400 0.377329 -0.013229 0.002492 -0.001135 -0.000049 13 H -0.008420 0.377292 -0.013168 0.002465 -0.001125 -0.000050 14 H 0.375196 -0.008534 -0.000800 0.001764 -0.011511 0.002828 15 H 0.375248 -0.008529 -0.000802 0.001793 -0.011581 0.002840 7 8 9 10 11 12 1 C 0.008853 -0.000332 -0.000319 -0.000859 0.006082 -0.008400 2 C 0.002565 -0.000098 -0.000109 0.003834 -0.079014 0.377329 3 C -0.051083 0.004028 0.004023 -0.016162 0.669571 -0.013229 4 N 0.252414 -0.034119 -0.034088 -0.035263 -0.103825 0.002492 5 C -0.046152 -0.006356 -0.006384 0.007894 0.001545 -0.001135 6 O 0.014403 0.002070 0.002100 0.000962 -0.000163 -0.000049 7 C 4.873073 0.410540 0.410529 0.407300 -0.010206 -0.000108 8 H 0.410540 0.530209 -0.027267 -0.021241 0.000412 -0.000018 9 H 0.410529 -0.027267 0.530135 -0.021235 0.000410 0.000069 10 H 0.407300 -0.021241 -0.021235 0.489452 0.019583 -0.000078 11 O -0.010206 0.000412 0.000410 0.019583 7.841559 0.002948 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002948 0.528117 13 H -0.000107 0.000069 -0.000018 -0.000078 0.002934 -0.013924 14 H -0.000086 0.000113 -0.000069 0.000028 -0.000059 0.000929 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000058 -0.007732 13 14 15 1 C -0.008420 0.375196 0.375248 2 C 0.377292 -0.008534 -0.008529 3 C -0.013168 -0.000800 -0.000802 4 N 0.002465 0.001764 0.001793 5 C -0.001125 -0.011511 -0.011581 6 O -0.000050 0.002828 0.002840 7 C -0.000107 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000069 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002934 -0.000059 -0.000058 12 H -0.013924 0.000929 -0.007732 13 H 0.528176 -0.007743 0.000929 14 H -0.007743 0.530279 -0.014438 15 H 0.000929 -0.014438 0.530219 Mulliken charges: 1 1 C -0.163482 2 C -0.166940 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345967 7 C -0.271848 8 H 0.142059 9 H 0.142111 10 H 0.165835 11 O -0.351718 12 H 0.132789 13 H 0.132769 14 H 0.132103 15 H 0.132124 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098617 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345967 7 C 0.178156 11 O -0.351718 APT charges: 1 1 C -0.056493 2 C -0.049934 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798203 7 C 0.266927 8 H 0.000833 9 H 0.000885 10 H 0.054658 11 O -0.810241 12 H 0.022795 13 H 0.022794 14 H 0.022744 15 H 0.022745 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798203 7 C 0.323302 11 O -0.810241 Electronic spatial extent (au): = 870.7653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0061 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= 0.0001 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0001 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= -0.0099 XYY= -0.2030 XXY= -8.2207 XXZ= 0.0302 XZZ= 0.7100 YZZ= -1.1974 YYZ= -0.0009 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4445 ZZZZ= -60.1147 XXXY= -3.0642 XXXZ= 0.0002 YYYX= -1.4629 YYYZ= 0.0083 ZZZX= 0.0036 ZZZY= -0.0110 XXYY= -166.9232 XXZZ= -96.1766 YYZZ= -83.7680 XXYZ= 0.0055 YYXZ= -0.0013 ZZXY= 1.5467 N-N= 3.783969986415D+02 E-N=-1.691762765514D+03 KE= 3.982469804861D+02 Exact polarizability: 80.626 0.678 73.324 0.000 -0.001 47.957 Approx polarizability: 92.075 0.646 72.699 0.000 -0.003 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000051 -0.000000604 -0.000007526 2 6 -0.000000224 0.000000982 -0.000007620 3 6 -0.000000628 0.000000637 0.000001417 4 7 0.000000232 -0.000000150 -0.000012044 5 6 0.000000652 0.000000163 0.000001555 6 8 -0.000000835 -0.000001089 0.000023754 7 6 0.000000710 -0.000000233 -0.000014852 8 1 0.000000973 0.000000051 -0.000001568 9 1 0.000000425 -0.000000525 -0.000001468 10 1 0.000000712 0.000000433 -0.000001047 11 8 0.000000943 0.000000358 0.000023217 12 1 -0.000000711 0.000000735 -0.000000770 13 1 -0.000000772 -0.000000354 -0.000001147 14 1 -0.000000691 -0.000000750 -0.000000961 15 1 -0.000000734 0.000000347 -0.000000939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023754 RMS 0.000005980 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040291310 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969463689 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 -0.000000 -0.000140 Rot= 1.000000 0.000014 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765651 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32483010D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39847 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53032 0.53043 0.54279 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76907 0.79791 0.81155 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93991 0.94076 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01692 1.02974 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13736 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51764 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64820 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84659 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01632 2.02552 2.04944 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11236 2.14298 2.14417 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28287 2.29413 2.30209 Alpha virt. eigenvalues -- 2.30440 2.35803 2.36151 2.40533 2.40646 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48225 2.49564 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57673 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78487 2.80537 2.80644 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91120 2.94540 2.95291 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03631 3.03896 3.04531 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14594 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23291 3.23455 3.24658 3.27194 3.29189 Alpha virt. eigenvalues -- 3.29778 3.30311 3.31881 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42539 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50964 3.52376 3.58073 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61987 3.62044 3.67365 Alpha virt. eigenvalues -- 3.69363 3.71522 3.73503 3.86461 3.87427 Alpha virt. eigenvalues -- 3.90369 3.92727 3.93380 3.99181 3.99876 Alpha virt. eigenvalues -- 4.08267 4.13092 4.15430 4.17167 4.21469 Alpha virt. eigenvalues -- 4.25289 4.26097 4.30773 4.31703 4.34110 Alpha virt. eigenvalues -- 4.37591 4.42637 4.47416 4.52556 4.54223 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82362 4.86545 4.90595 Alpha virt. eigenvalues -- 4.90714 4.91531 5.04587 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34797 5.38578 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80403 5.81635 5.95236 Alpha virt. eigenvalues -- 6.12362 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98625 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20569 22.53680 22.55763 22.65973 Alpha virt. eigenvalues -- 23.29455 23.65153 32.94782 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249624 0.063813 0.003699 -0.090233 0.265946 -0.076416 2 C 0.063813 5.264746 0.265232 -0.116700 0.020107 0.005008 3 C 0.003699 0.265232 4.649385 0.346255 -0.059477 0.001648 4 N -0.090233 -0.116700 0.346255 6.709100 0.309116 -0.113031 5 C 0.265946 0.020107 -0.059477 0.309116 4.659378 0.672308 6 O -0.076416 0.005008 0.001648 -0.113031 0.672308 7.831509 7 C 0.008853 0.002565 -0.051083 0.252415 -0.046152 0.014403 8 H -0.000316 -0.000114 0.004060 -0.034025 -0.006379 0.002068 9 H -0.000335 -0.000093 0.003992 -0.034182 -0.006362 0.002102 10 H -0.000859 0.003834 -0.016162 -0.035262 0.007894 0.000962 11 O 0.006082 -0.079014 0.669571 -0.103825 0.001545 -0.000163 12 H -0.008410 0.377324 -0.013219 0.002487 -0.001132 -0.000049 13 H -0.008410 0.377298 -0.013178 0.002469 -0.001128 -0.000050 14 H 0.375263 -0.008563 -0.000788 0.001772 -0.011552 0.002828 15 H 0.375181 -0.008500 -0.000814 0.001785 -0.011540 0.002840 7 8 9 10 11 12 1 C 0.008853 -0.000316 -0.000335 -0.000859 0.006082 -0.008410 2 C 0.002565 -0.000114 -0.000093 0.003834 -0.079014 0.377324 3 C -0.051083 0.004060 0.003992 -0.016162 0.669571 -0.013219 4 N 0.252415 -0.034025 -0.034182 -0.035262 -0.103825 0.002487 5 C -0.046152 -0.006379 -0.006362 0.007894 0.001545 -0.001132 6 O 0.014403 0.002068 0.002102 0.000962 -0.000163 -0.000049 7 C 4.873073 0.410462 0.410605 0.407300 -0.010206 -0.000106 8 H 0.410462 0.530148 -0.027267 -0.021236 0.000408 -0.000018 9 H 0.410605 -0.027267 0.530196 -0.021240 0.000414 0.000069 10 H 0.407300 -0.021236 -0.021240 0.489452 0.019582 -0.000078 11 O -0.010206 0.000408 0.000414 0.019582 7.841558 0.002943 12 H -0.000106 -0.000018 0.000069 -0.000078 0.002943 0.528149 13 H -0.000109 0.000069 -0.000018 -0.000078 0.002939 -0.013924 14 H -0.000090 0.000112 -0.000069 0.000028 -0.000059 0.000929 15 H -0.000083 -0.000068 0.000114 0.000028 -0.000058 -0.007742 13 14 15 1 C -0.008410 0.375263 0.375181 2 C 0.377298 -0.008563 -0.008500 3 C -0.013178 -0.000788 -0.000814 4 N 0.002469 0.001772 0.001785 5 C -0.001128 -0.011552 -0.011540 6 O -0.000050 0.002828 0.002840 7 C -0.000109 -0.000090 -0.000083 8 H 0.000069 0.000112 -0.000068 9 H -0.000018 -0.000069 0.000114 10 H -0.000078 0.000028 0.000028 11 O 0.002939 -0.000059 -0.000058 12 H -0.013924 0.000929 -0.007742 13 H 0.528144 -0.007734 0.000928 14 H -0.007734 0.530239 -0.014438 15 H 0.000928 -0.014438 0.530259 Mulliken charges: 1 1 C -0.163482 2 C -0.166941 3 C 0.210879 4 N -0.098142 5 C 0.207427 6 O -0.345967 7 C -0.271849 8 H 0.142097 9 H 0.142072 10 H 0.165835 11 O -0.351717 12 H 0.132775 13 H 0.132782 14 H 0.132120 15 H 0.132108 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098617 3 C 0.210879 4 N -0.098142 5 C 0.207427 6 O -0.345967 7 C 0.178156 11 O -0.351717 APT charges: 1 1 C -0.056493 2 C -0.049935 3 C 1.123806 4 N -0.938546 5 C 1.115230 6 O -0.798202 7 C 0.266929 8 H 0.000908 9 H 0.000809 10 H 0.054657 11 O -0.810240 12 H 0.022790 13 H 0.022799 14 H 0.022752 15 H 0.022737 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123806 4 N -0.938546 5 C 1.115230 6 O -0.798202 7 C 0.323303 11 O -0.810240 Electronic spatial extent (au): = 870.7653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0013 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= 0.0003 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0003 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= 0.0005 XYY= -0.2030 XXY= -8.2207 XXZ= 0.0153 XZZ= 0.7100 YZZ= -1.1974 YYZ= 0.0069 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5311 YYYY= -469.4445 ZZZZ= -60.1147 XXXY= -3.0643 XXXZ= 0.0026 YYYX= -1.4629 YYYZ= 0.0009 ZZZX= -0.0040 ZZZY= 0.0079 XXYY= -166.9232 XXZZ= -96.1765 YYZZ= -83.7680 XXYZ= -0.0009 YYXZ= 0.0095 ZZXY= 1.5467 N-N= 3.783969463689D+02 E-N=-1.691762653778D+03 KE= 3.982469692761D+02 Exact polarizability: 80.625 0.678 73.324 -0.001 0.000 47.957 Approx polarizability: 92.075 0.646 72.699 -0.001 0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000025 -0.000000723 0.000018783 2 6 -0.000000223 0.000000864 0.000018474 3 6 -0.000000307 0.000000450 -0.000022577 4 7 0.000000257 0.000001330 -0.000093111 5 6 0.000000268 -0.000000065 -0.000024097 6 8 -0.000000411 -0.000000872 0.000015805 7 6 0.000001573 -0.000000463 0.000039475 8 1 0.000000034 -0.000007575 0.000005057 9 1 0.000000404 0.000006026 0.000007484 10 1 0.000000809 0.000000183 0.000005769 11 8 0.000000551 0.000000546 0.000015983 12 1 -0.000000885 -0.000002559 0.000003499 13 1 -0.000000520 0.000003086 0.000002850 14 1 -0.000000973 0.000002859 0.000003131 15 1 -0.000000551 -0.000003086 0.000003475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093111 RMS 0.000016874 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040291313 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969463693 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 0.000140 Rot= 1.000000 -0.000014 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765651 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32483010D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39847 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53032 0.53043 0.54279 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76907 0.79791 0.81155 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93991 0.94076 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01692 1.02974 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13736 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51764 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64820 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84659 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01632 2.02552 2.04944 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11236 2.14298 2.14417 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28287 2.29413 2.30209 Alpha virt. eigenvalues -- 2.30440 2.35803 2.36151 2.40533 2.40646 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48225 2.49564 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57673 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78487 2.80537 2.80644 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91120 2.94540 2.95291 2.97297 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03631 3.03896 3.04531 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14594 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23291 3.23455 3.24658 3.27194 3.29189 Alpha virt. eigenvalues -- 3.29778 3.30311 3.31881 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42539 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50964 3.52376 3.58073 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61987 3.62044 3.67365 Alpha virt. eigenvalues -- 3.69363 3.71522 3.73503 3.86461 3.87427 Alpha virt. eigenvalues -- 3.90369 3.92727 3.93380 3.99181 3.99876 Alpha virt. eigenvalues -- 4.08267 4.13092 4.15430 4.17167 4.21469 Alpha virt. eigenvalues -- 4.25289 4.26097 4.30773 4.31703 4.34110 Alpha virt. eigenvalues -- 4.37591 4.42637 4.47416 4.52556 4.54223 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82362 4.86545 4.90595 Alpha virt. eigenvalues -- 4.90714 4.91531 5.04587 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34797 5.38578 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80403 5.81635 5.95236 Alpha virt. eigenvalues -- 6.12362 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98625 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20569 22.53680 22.55763 22.65973 Alpha virt. eigenvalues -- 23.29455 23.65153 32.94782 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249624 0.063813 0.003699 -0.090233 0.265946 -0.076416 2 C 0.063813 5.264746 0.265232 -0.116700 0.020107 0.005008 3 C 0.003699 0.265232 4.649385 0.346255 -0.059477 0.001648 4 N -0.090233 -0.116700 0.346255 6.709100 0.309116 -0.113031 5 C 0.265946 0.020107 -0.059477 0.309116 4.659378 0.672308 6 O -0.076416 0.005008 0.001648 -0.113031 0.672308 7.831509 7 C 0.008853 0.002565 -0.051083 0.252415 -0.046152 0.014403 8 H -0.000335 -0.000093 0.003992 -0.034182 -0.006362 0.002102 9 H -0.000316 -0.000114 0.004060 -0.034025 -0.006379 0.002068 10 H -0.000859 0.003834 -0.016162 -0.035262 0.007894 0.000962 11 O 0.006082 -0.079014 0.669571 -0.103825 0.001545 -0.000163 12 H -0.008410 0.377298 -0.013178 0.002469 -0.001128 -0.000050 13 H -0.008410 0.377324 -0.013219 0.002487 -0.001132 -0.000049 14 H 0.375181 -0.008500 -0.000814 0.001785 -0.011540 0.002840 15 H 0.375263 -0.008563 -0.000788 0.001772 -0.011552 0.002828 7 8 9 10 11 12 1 C 0.008853 -0.000335 -0.000316 -0.000859 0.006082 -0.008410 2 C 0.002565 -0.000093 -0.000114 0.003834 -0.079014 0.377298 3 C -0.051083 0.003992 0.004060 -0.016162 0.669571 -0.013178 4 N 0.252415 -0.034182 -0.034025 -0.035262 -0.103825 0.002469 5 C -0.046152 -0.006362 -0.006379 0.007894 0.001545 -0.001128 6 O 0.014403 0.002102 0.002068 0.000962 -0.000163 -0.000050 7 C 4.873073 0.410605 0.410462 0.407300 -0.010206 -0.000109 8 H 0.410605 0.530196 -0.027267 -0.021240 0.000414 -0.000018 9 H 0.410462 -0.027267 0.530148 -0.021236 0.000408 0.000069 10 H 0.407300 -0.021240 -0.021236 0.489452 0.019582 -0.000078 11 O -0.010206 0.000414 0.000408 0.019582 7.841558 0.002939 12 H -0.000109 -0.000018 0.000069 -0.000078 0.002939 0.528144 13 H -0.000106 0.000069 -0.000018 -0.000078 0.002943 -0.013924 14 H -0.000083 0.000114 -0.000068 0.000028 -0.000058 0.000928 15 H -0.000090 -0.000069 0.000112 0.000028 -0.000059 -0.007734 13 14 15 1 C -0.008410 0.375181 0.375263 2 C 0.377324 -0.008500 -0.008563 3 C -0.013219 -0.000814 -0.000788 4 N 0.002487 0.001785 0.001772 5 C -0.001132 -0.011540 -0.011552 6 O -0.000049 0.002840 0.002828 7 C -0.000106 -0.000083 -0.000090 8 H 0.000069 0.000114 -0.000069 9 H -0.000018 -0.000068 0.000112 10 H -0.000078 0.000028 0.000028 11 O 0.002943 -0.000058 -0.000059 12 H -0.013924 0.000928 -0.007734 13 H 0.528149 -0.007742 0.000929 14 H -0.007742 0.530259 -0.014438 15 H 0.000929 -0.014438 0.530239 Mulliken charges: 1 1 C -0.163482 2 C -0.166941 3 C 0.210879 4 N -0.098142 5 C 0.207427 6 O -0.345967 7 C -0.271849 8 H 0.142072 9 H 0.142097 10 H 0.165835 11 O -0.351717 12 H 0.132782 13 H 0.132775 14 H 0.132108 15 H 0.132120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098617 3 C 0.210879 4 N -0.098142 5 C 0.207427 6 O -0.345967 7 C 0.178156 11 O -0.351717 APT charges: 1 1 C -0.056493 2 C -0.049935 3 C 1.123806 4 N -0.938546 5 C 1.115230 6 O -0.798202 7 C 0.266929 8 H 0.000809 9 H 0.000908 10 H 0.054657 11 O -0.810240 12 H 0.022799 13 H 0.022790 14 H 0.022737 15 H 0.022752 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123806 4 N -0.938546 5 C 1.115230 6 O -0.798202 7 C 0.323303 11 O -0.810240 Electronic spatial extent (au): = 870.7653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0013 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= -0.0003 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0003 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= -0.0005 XYY= -0.2030 XXY= -8.2207 XXZ= -0.0153 XZZ= 0.7100 YZZ= -1.1974 YYZ= -0.0069 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5311 YYYY= -469.4445 ZZZZ= -60.1147 XXXY= -3.0643 XXXZ= -0.0026 YYYX= -1.4629 YYYZ= -0.0009 ZZZX= 0.0040 ZZZY= -0.0079 XXYY= -166.9232 XXZZ= -96.1765 YYZZ= -83.7680 XXYZ= 0.0009 YYXZ= -0.0095 ZZXY= 1.5467 N-N= 3.783969463693D+02 E-N=-1.691762653778D+03 KE= 3.982469692762D+02 Exact polarizability: 80.625 0.678 73.324 0.001 -0.000 47.957 Approx polarizability: 92.075 0.646 72.699 0.001 -0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000025 -0.000000723 -0.000018783 2 6 -0.000000223 0.000000864 -0.000018474 3 6 -0.000000307 0.000000450 0.000022577 4 7 0.000000257 0.000001330 0.000093111 5 6 0.000000268 -0.000000065 0.000024097 6 8 -0.000000411 -0.000000872 -0.000015805 7 6 0.000001573 -0.000000463 -0.000039475 8 1 0.000000404 0.000006026 -0.000007484 9 1 0.000000034 -0.000007575 -0.000005057 10 1 0.000000809 0.000000183 -0.000005769 11 8 0.000000551 0.000000546 -0.000015983 12 1 -0.000000520 0.000003086 -0.000002850 13 1 -0.000000885 -0.000002559 -0.000003499 14 1 -0.000000551 -0.000003086 -0.000003475 15 1 -0.000000973 0.000002859 -0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093111 RMS 0.000016874 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4012045208 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3941228046 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000129 0.000008 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000024 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765406 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32521668D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.18D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.19D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.48D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.94D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24146 -19.24097 -14.49556 -10.41032 -10.40880 Alpha occ. eigenvalues -- -10.32568 -10.31585 -10.31546 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06941 -0.93099 -0.82040 -0.80127 -0.72707 Alpha occ. eigenvalues -- -0.65000 -0.61327 -0.57866 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51868 -0.51037 -0.50053 -0.49148 Alpha occ. eigenvalues -- -0.48234 -0.44119 -0.37998 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09789 0.12872 0.14752 Alpha virt. eigenvalues -- 0.16103 0.18184 0.18749 0.19708 0.20249 Alpha virt. eigenvalues -- 0.21857 0.22560 0.23700 0.25287 0.25357 Alpha virt. eigenvalues -- 0.26534 0.29003 0.32269 0.32795 0.35091 Alpha virt. eigenvalues -- 0.36497 0.37343 0.37853 0.39371 0.39849 Alpha virt. eigenvalues -- 0.39916 0.43300 0.44805 0.46433 0.47181 Alpha virt. eigenvalues -- 0.47721 0.49325 0.50026 0.50221 0.50960 Alpha virt. eigenvalues -- 0.53036 0.53041 0.54283 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58383 0.60539 0.61653 0.62991 0.64010 Alpha virt. eigenvalues -- 0.64206 0.65676 0.66971 0.68996 0.74387 Alpha virt. eigenvalues -- 0.75659 0.76903 0.79807 0.81160 0.82866 Alpha virt. eigenvalues -- 0.86090 0.88361 0.90038 0.93984 0.94064 Alpha virt. eigenvalues -- 0.95912 0.98412 1.01685 1.02965 1.05107 Alpha virt. eigenvalues -- 1.06160 1.06824 1.09311 1.11544 1.12098 Alpha virt. eigenvalues -- 1.12253 1.13735 1.18336 1.19933 1.22167 Alpha virt. eigenvalues -- 1.27718 1.29310 1.33354 1.38904 1.42003 Alpha virt. eigenvalues -- 1.44565 1.47653 1.50560 1.51767 1.56375 Alpha virt. eigenvalues -- 1.57235 1.58215 1.59198 1.59974 1.62694 Alpha virt. eigenvalues -- 1.63117 1.64797 1.64817 1.67424 1.71108 Alpha virt. eigenvalues -- 1.73183 1.74419 1.75035 1.77201 1.79570 Alpha virt. eigenvalues -- 1.83769 1.84645 1.89210 1.89623 1.92079 Alpha virt. eigenvalues -- 1.95424 1.99039 2.01612 2.02566 2.04944 Alpha virt. eigenvalues -- 2.08525 2.09564 2.11238 2.14293 2.14408 Alpha virt. eigenvalues -- 2.20780 2.26192 2.28294 2.29396 2.30199 Alpha virt. eigenvalues -- 2.30451 2.35813 2.36136 2.40525 2.40658 Alpha virt. eigenvalues -- 2.43210 2.46499 2.48222 2.49569 2.50416 Alpha virt. eigenvalues -- 2.52174 2.56093 2.56850 2.57672 2.61299 Alpha virt. eigenvalues -- 2.65881 2.66266 2.68933 2.70461 2.72339 Alpha virt. eigenvalues -- 2.78489 2.80526 2.80644 2.88161 2.89752 Alpha virt. eigenvalues -- 2.91102 2.94542 2.95316 2.97307 2.97804 Alpha virt. eigenvalues -- 3.00355 3.03624 3.03891 3.04548 3.05677 Alpha virt. eigenvalues -- 3.10660 3.12860 3.14587 3.15114 3.18485 Alpha virt. eigenvalues -- 3.23296 3.23461 3.24656 3.27210 3.29191 Alpha virt. eigenvalues -- 3.29781 3.30318 3.31883 3.32092 3.33625 Alpha virt. eigenvalues -- 3.37069 3.39057 3.41931 3.42539 3.42986 Alpha virt. eigenvalues -- 3.46957 3.48637 3.50955 3.52406 3.58062 Alpha virt. eigenvalues -- 3.59458 3.59787 3.61984 3.62039 3.67361 Alpha virt. eigenvalues -- 3.69386 3.71504 3.73519 3.86463 3.87434 Alpha virt. eigenvalues -- 3.90435 3.92729 3.93310 3.99184 3.99859 Alpha virt. eigenvalues -- 4.08264 4.13093 4.15434 4.17126 4.21484 Alpha virt. eigenvalues -- 4.25271 4.26056 4.30770 4.31702 4.34142 Alpha virt. eigenvalues -- 4.37607 4.42621 4.47431 4.52560 4.54301 Alpha virt. eigenvalues -- 4.63295 4.67397 4.82360 4.86556 4.90624 Alpha virt. eigenvalues -- 4.90689 4.91528 5.04593 5.06130 5.16424 Alpha virt. eigenvalues -- 5.19819 5.23345 5.25214 5.33713 5.33833 Alpha virt. eigenvalues -- 5.34795 5.38576 5.41352 5.64668 5.70504 Alpha virt. eigenvalues -- 5.74388 5.78239 5.80478 5.81633 5.95235 Alpha virt. eigenvalues -- 6.12360 6.26626 6.27667 6.45229 6.45962 Alpha virt. eigenvalues -- 6.49131 6.56437 6.63447 6.64086 6.81799 Alpha virt. eigenvalues -- 6.89146 6.91033 6.98622 7.12337 7.16857 Alpha virt. eigenvalues -- 7.19542 7.20568 22.53685 22.55765 22.65979 Alpha virt. eigenvalues -- 23.29443 23.65143 32.94778 44.03437 44.04066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249876 0.063980 0.003617 -0.090434 0.266000 -0.076556 2 C 0.063980 5.263944 0.265486 -0.116415 0.019993 0.005040 3 C 0.003617 0.265486 4.649413 0.346200 -0.059411 0.001641 4 N -0.090434 -0.116415 0.346200 6.708936 0.309209 -0.112891 5 C 0.266000 0.019993 -0.059411 0.309209 4.659099 0.672445 6 O -0.076556 0.005040 0.001641 -0.112891 0.672445 7.831250 7 C 0.008893 0.002497 -0.051175 0.252380 -0.046012 0.014383 8 H -0.000329 -0.000099 0.004037 -0.034111 -0.006334 0.002077 9 H -0.000329 -0.000099 0.004037 -0.034111 -0.006334 0.002077 10 H -0.000859 0.003839 -0.016231 -0.035255 0.007858 0.000951 11 O 0.006053 -0.078856 0.669340 -0.103907 0.001554 -0.000163 12 H -0.008418 0.377327 -0.013203 0.002477 -0.001127 -0.000050 13 H -0.008418 0.377327 -0.013203 0.002477 -0.001127 -0.000050 14 H 0.375230 -0.008537 -0.000798 0.001776 -0.011549 0.002839 15 H 0.375230 -0.008537 -0.000798 0.001776 -0.011549 0.002839 7 8 9 10 11 12 1 C 0.008893 -0.000329 -0.000329 -0.000859 0.006053 -0.008418 2 C 0.002497 -0.000099 -0.000099 0.003839 -0.078856 0.377327 3 C -0.051175 0.004037 0.004037 -0.016231 0.669340 -0.013203 4 N 0.252380 -0.034111 -0.034111 -0.035255 -0.103907 0.002477 5 C -0.046012 -0.006334 -0.006334 0.007858 0.001554 -0.001127 6 O 0.014383 0.002077 0.002077 0.000951 -0.000163 -0.000050 7 C 4.873364 0.410475 0.410475 0.407374 -0.010343 -0.000107 8 H 0.410475 0.530200 -0.027242 -0.021231 0.000415 -0.000018 9 H 0.410475 -0.027242 0.530200 -0.021231 0.000415 0.000069 10 H 0.407374 -0.021231 -0.021231 0.489257 0.019675 -0.000079 11 O -0.010343 0.000415 0.000415 0.019675 7.841944 0.002934 12 H -0.000107 -0.000018 0.000069 -0.000079 0.002934 0.528134 13 H -0.000107 0.000069 -0.000018 -0.000079 0.002934 -0.013916 14 H -0.000087 0.000113 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000087 -0.000068 0.000113 0.000028 -0.000058 -0.007738 13 14 15 1 C -0.008418 0.375230 0.375230 2 C 0.377327 -0.008537 -0.008537 3 C -0.013203 -0.000798 -0.000798 4 N 0.002477 0.001776 0.001776 5 C -0.001127 -0.011549 -0.011549 6 O -0.000050 0.002839 0.002839 7 C -0.000107 -0.000087 -0.000087 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000079 0.000028 0.000028 11 O 0.002934 -0.000058 -0.000058 12 H -0.013916 0.000929 -0.007738 13 H 0.528134 -0.007738 0.000929 14 H -0.007738 0.530257 -0.014445 15 H 0.000929 -0.014445 0.530257 Mulliken charges: 1 1 C -0.163536 2 C -0.166889 3 C 0.211048 4 N -0.098107 5 C 0.207287 6 O -0.345831 7 C -0.271922 8 H 0.142046 9 H 0.142046 10 H 0.165953 11 O -0.351881 12 H 0.132786 13 H 0.132786 14 H 0.132107 15 H 0.132107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100679 2 C 0.098683 3 C 0.211048 4 N -0.098107 5 C 0.207287 6 O -0.345831 7 C 0.178122 11 O -0.351881 APT charges: 1 1 C -0.056482 2 C -0.049946 3 C 1.123407 4 N -0.938581 5 C 1.115666 6 O -0.798277 7 C 0.266796 8 H 0.000840 9 H 0.000840 10 H 0.054908 11 O -0.810256 12 H 0.022807 13 H 0.022807 14 H 0.022736 15 H 0.022736 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011011 2 C -0.004331 3 C 1.123407 4 N -0.938581 5 C 1.115666 6 O -0.798277 7 C 0.323383 11 O -0.810256 Electronic spatial extent (au): = 870.7832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0299 Y= -1.6155 Z= -0.0000 Tot= 1.6157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2845 YY= -38.8561 ZZ= -44.0657 XY= -0.0601 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5491 YY= 9.8794 ZZ= 4.6697 XY= -0.0601 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5977 YYY= 5.8336 ZZZ= -0.0000 XYY= -0.2058 XXY= -8.2199 XXZ= 0.0000 XZZ= 0.7125 YZZ= -1.1962 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5362 YYYY= -469.4584 ZZZZ= -60.1148 XXXY= -2.9146 XXXZ= 0.0000 YYYX= -1.3317 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.9326 XXZZ= -96.1819 YYZZ= -83.7621 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5900 N-N= 3.783941228046D+02 E-N=-1.691757001437D+03 KE= 3.982469466680D+02 Exact polarizability: 80.622 0.666 73.326 0.000 -0.000 47.958 Approx polarizability: 92.073 0.633 72.700 -0.000 -0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004577 0.000003015 -0.000000000 2 6 0.000002971 -0.000006622 0.000000000 3 6 -0.000024868 -0.000008110 0.000000000 4 7 -0.000027080 -0.000004989 -0.000000000 5 6 -0.000024470 0.000006496 -0.000000000 6 8 -0.000060787 0.000078411 0.000000000 7 6 0.000131362 -0.000008043 -0.000000000 8 1 0.000016172 -0.000007073 -0.000000605 9 1 0.000016172 -0.000007073 0.000000605 10 1 0.000016741 0.000010921 0.000000000 11 8 -0.000050860 -0.000055870 -0.000000000 12 1 -0.000000039 -0.000000955 0.000000131 13 1 -0.000000039 -0.000000955 -0.000000131 14 1 0.000000073 0.000000424 0.000000087 15 1 0.000000073 0.000000424 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131362 RMS 0.000028309 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4070404171 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3999566310 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000129 -0.000008 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014765429 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32444863D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.21D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.16D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.54D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.99D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24094 -14.49554 -10.41038 -10.40872 Alpha occ. eigenvalues -- -10.32571 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72709 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57864 -0.56615 -0.55131 Alpha occ. eigenvalues -- -0.53015 -0.51867 -0.51038 -0.50051 -0.49153 Alpha occ. eigenvalues -- -0.48230 -0.44119 -0.38000 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08707 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16104 0.18183 0.18744 0.19700 0.20251 Alpha virt. eigenvalues -- 0.21856 0.22554 0.23706 0.25297 0.25352 Alpha virt. eigenvalues -- 0.26528 0.29017 0.32265 0.32788 0.35113 Alpha virt. eigenvalues -- 0.36501 0.37356 0.37852 0.39351 0.39847 Alpha virt. eigenvalues -- 0.39907 0.43301 0.44804 0.46434 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49339 0.50011 0.50229 0.50958 Alpha virt. eigenvalues -- 0.53036 0.53037 0.54274 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58405 0.60554 0.61657 0.63004 0.63997 Alpha virt. eigenvalues -- 0.64182 0.65683 0.66937 0.68997 0.74381 Alpha virt. eigenvalues -- 0.75671 0.76909 0.79775 0.81151 0.82869 Alpha virt. eigenvalues -- 0.86082 0.88373 0.90042 0.94001 0.94085 Alpha virt. eigenvalues -- 0.95907 0.98431 1.01701 1.02981 1.05112 Alpha virt. eigenvalues -- 1.06162 1.06809 1.09310 1.11558 1.12004 Alpha virt. eigenvalues -- 1.12259 1.13735 1.18318 1.20006 1.22179 Alpha virt. eigenvalues -- 1.27717 1.29339 1.33355 1.38916 1.41979 Alpha virt. eigenvalues -- 1.44585 1.47648 1.50565 1.51760 1.56408 Alpha virt. eigenvalues -- 1.57225 1.58221 1.59195 1.59972 1.62661 Alpha virt. eigenvalues -- 1.63115 1.64791 1.64823 1.67427 1.71020 Alpha virt. eigenvalues -- 1.73240 1.74418 1.75037 1.77165 1.79555 Alpha virt. eigenvalues -- 1.83768 1.84671 1.89207 1.89627 1.92081 Alpha virt. eigenvalues -- 1.95410 1.99039 2.01653 2.02538 2.04944 Alpha virt. eigenvalues -- 2.08544 2.09564 2.11234 2.14312 2.14418 Alpha virt. eigenvalues -- 2.20718 2.26238 2.28283 2.29428 2.30225 Alpha virt. eigenvalues -- 2.30423 2.35796 2.36165 2.40542 2.40633 Alpha virt. eigenvalues -- 2.43195 2.46512 2.48229 2.49560 2.50533 Alpha virt. eigenvalues -- 2.52165 2.56105 2.56827 2.57673 2.61295 Alpha virt. eigenvalues -- 2.65893 2.66244 2.68928 2.70463 2.72329 Alpha virt. eigenvalues -- 2.78484 2.80552 2.80639 2.88144 2.89760 Alpha virt. eigenvalues -- 2.91138 2.94537 2.95267 2.97287 2.97814 Alpha virt. eigenvalues -- 3.00363 3.03638 3.03902 3.04513 3.05678 Alpha virt. eigenvalues -- 3.10674 3.12908 3.14601 3.15122 3.18504 Alpha virt. eigenvalues -- 3.23285 3.23450 3.24659 3.27179 3.29188 Alpha virt. eigenvalues -- 3.29774 3.30302 3.31880 3.32140 3.33637 Alpha virt. eigenvalues -- 3.37086 3.39046 3.41928 3.42539 3.43029 Alpha virt. eigenvalues -- 3.46953 3.48642 3.50973 3.52346 3.58085 Alpha virt. eigenvalues -- 3.59454 3.59737 3.62004 3.62035 3.67369 Alpha virt. eigenvalues -- 3.69345 3.71537 3.73487 3.86462 3.87423 Alpha virt. eigenvalues -- 3.90303 3.92724 3.93451 3.99178 3.99892 Alpha virt. eigenvalues -- 4.08270 4.13090 4.15426 4.17209 4.21454 Alpha virt. eigenvalues -- 4.25318 4.26127 4.30777 4.31703 4.34078 Alpha virt. eigenvalues -- 4.37576 4.42654 4.47402 4.52553 4.54146 Alpha virt. eigenvalues -- 4.63309 4.67399 4.82367 4.86531 4.90595 Alpha virt. eigenvalues -- 4.90710 4.91535 5.04582 5.06086 5.16435 Alpha virt. eigenvalues -- 5.19866 5.23375 5.25230 5.33706 5.33842 Alpha virt. eigenvalues -- 5.34801 5.38580 5.41363 5.64663 5.70506 Alpha virt. eigenvalues -- 5.74386 5.78434 5.80334 5.81637 5.95239 Alpha virt. eigenvalues -- 6.12366 6.26630 6.27669 6.45228 6.45964 Alpha virt. eigenvalues -- 6.49137 6.56436 6.63455 6.64072 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91035 6.98630 7.12333 7.16860 Alpha virt. eigenvalues -- 7.19541 7.20569 22.53675 22.55762 22.65969 Alpha virt. eigenvalues -- 23.29468 23.65164 32.94788 44.03432 44.04085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249366 0.063649 0.003780 -0.090030 0.265892 -0.076276 2 C 0.063649 5.265537 0.264983 -0.116984 0.020221 0.004977 3 C 0.003780 0.264983 4.649357 0.346310 -0.059543 0.001656 4 N -0.090030 -0.116984 0.346310 6.709266 0.309022 -0.113172 5 C 0.265892 0.020221 -0.059543 0.309022 4.659661 0.672171 6 O -0.076276 0.004977 0.001656 -0.113172 0.672171 7.831771 7 C 0.008813 0.002633 -0.050992 0.252449 -0.046293 0.014423 8 H -0.000321 -0.000109 0.004015 -0.034096 -0.006407 0.002092 9 H -0.000321 -0.000109 0.004015 -0.034096 -0.006407 0.002092 10 H -0.000858 0.003828 -0.016094 -0.035270 0.007930 0.000973 11 O 0.006110 -0.079172 0.669800 -0.103743 0.001535 -0.000164 12 H -0.008403 0.377295 -0.013193 0.002479 -0.001132 -0.000049 13 H -0.008403 0.377295 -0.013193 0.002479 -0.001132 -0.000049 14 H 0.375214 -0.008526 -0.000804 0.001780 -0.011543 0.002829 15 H 0.375214 -0.008526 -0.000804 0.001780 -0.011543 0.002829 7 8 9 10 11 12 1 C 0.008813 -0.000321 -0.000321 -0.000858 0.006110 -0.008403 2 C 0.002633 -0.000109 -0.000109 0.003828 -0.079172 0.377295 3 C -0.050992 0.004015 0.004015 -0.016094 0.669800 -0.013193 4 N 0.252449 -0.034096 -0.034096 -0.035270 -0.103743 0.002479 5 C -0.046293 -0.006407 -0.006407 0.007930 0.001535 -0.001132 6 O 0.014423 0.002092 0.002092 0.000973 -0.000164 -0.000049 7 C 4.872786 0.410593 0.410593 0.407227 -0.010070 -0.000108 8 H 0.410593 0.530144 -0.027293 -0.021245 0.000407 -0.000018 9 H 0.410593 -0.027293 0.530144 -0.021245 0.000407 0.000069 10 H 0.407227 -0.021245 -0.021245 0.489647 0.019489 -0.000078 11 O -0.010070 0.000407 0.000407 0.019489 7.841174 0.002948 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002948 0.528159 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002948 -0.013931 14 H -0.000086 0.000114 -0.000069 0.000028 -0.000059 0.000928 15 H -0.000086 -0.000069 0.000114 0.000028 -0.000059 -0.007738 13 14 15 1 C -0.008403 0.375214 0.375214 2 C 0.377295 -0.008526 -0.008526 3 C -0.013193 -0.000804 -0.000804 4 N 0.002479 0.001780 0.001780 5 C -0.001132 -0.011543 -0.011543 6 O -0.000049 0.002829 0.002829 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000078 0.000028 0.000028 11 O 0.002948 -0.000059 -0.000059 12 H -0.013931 0.000928 -0.007738 13 H 0.528159 -0.007738 0.000928 14 H -0.007738 0.530241 -0.014431 15 H 0.000928 -0.014431 0.530241 Mulliken charges: 1 1 C -0.163427 2 C -0.166992 3 C 0.210709 4 N -0.098175 5 C 0.207568 6 O -0.346104 7 C -0.271774 8 H 0.142123 9 H 0.142123 10 H 0.165718 11 O -0.351554 12 H 0.132771 13 H 0.132771 14 H 0.132120 15 H 0.132120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100813 2 C 0.098551 3 C 0.210709 4 N -0.098175 5 C 0.207568 6 O -0.346104 7 C 0.178191 11 O -0.351554 APT charges: 1 1 C -0.056503 2 C -0.049924 3 C 1.124210 4 N -0.938511 5 C 1.114797 6 O -0.798131 7 C 0.267060 8 H 0.000878 9 H 0.000878 10 H 0.054408 11 O -0.810232 12 H 0.022782 13 H 0.022782 14 H 0.022753 15 H 0.022753 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010997 2 C -0.004360 3 C 1.124210 4 N -0.938511 5 C 1.114797 6 O -0.798131 7 C 0.323224 11 O -0.810232 Electronic spatial extent (au): = 870.7475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0233 Y= -1.6162 Z= 0.0000 Tot= 1.6163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2839 YY= -38.8559 ZZ= -44.0659 XY= -0.0602 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5487 YY= 9.8794 ZZ= 4.6693 XY= -0.0602 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5626 YYY= 5.8369 ZZZ= 0.0000 XYY= -0.2002 XXY= -8.2215 XXZ= -0.0000 XZZ= 0.7075 YZZ= -1.1986 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5269 YYYY= -469.4309 ZZZZ= -60.1142 XXXY= -3.2138 XXXZ= -0.0000 YYYX= -1.5941 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.9138 XXZZ= -96.1711 YYZZ= -83.7739 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5034 N-N= 3.783999566310D+02 E-N=-1.691768700617D+03 KE= 3.982470185108D+02 Exact polarizability: 80.629 0.691 73.322 -0.000 0.000 47.957 Approx polarizability: 92.076 0.659 72.698 0.000 0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004936 -0.000004205 0.000000000 2 6 -0.000003148 0.000008579 -0.000000000 3 6 0.000024869 0.000008748 -0.000000000 4 7 0.000027672 0.000006883 0.000000000 5 6 0.000024866 -0.000006814 0.000000000 6 8 0.000060798 -0.000080373 -0.000000000 7 6 -0.000131350 0.000008623 0.000000000 8 1 -0.000015275 0.000006054 -0.000000051 9 1 -0.000015275 0.000006054 0.000000051 10 1 -0.000013196 -0.000011227 -0.000000000 11 8 0.000050872 0.000056973 0.000000000 12 1 -0.000001510 0.000001258 0.000000098 13 1 -0.000001510 0.000001258 -0.000000098 14 1 -0.000001438 -0.000000906 0.000000038 15 1 -0.000001438 -0.000000906 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131350 RMS 0.000028468 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4326120535 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4255294376 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.35D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000011 -0.000080 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014764931 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32500387D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.26D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.54D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.99D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24144 -19.24094 -14.49547 -10.41034 -10.40875 Alpha occ. eigenvalues -- -10.32558 -10.31595 -10.31556 -1.18334 -1.16131 Alpha occ. eigenvalues -- -1.06943 -0.93099 -0.82037 -0.80134 -0.72717 Alpha occ. eigenvalues -- -0.64997 -0.61330 -0.57864 -0.56621 -0.55131 Alpha occ. eigenvalues -- -0.53011 -0.51867 -0.51041 -0.50048 -0.49142 Alpha occ. eigenvalues -- -0.48229 -0.44125 -0.38004 -0.36686 -0.35147 Alpha virt. eigenvalues -- 0.04874 0.08710 0.09787 0.12876 0.14746 Alpha virt. eigenvalues -- 0.16101 0.18188 0.18746 0.19711 0.20255 Alpha virt. eigenvalues -- 0.21853 0.22552 0.23702 0.25289 0.25356 Alpha virt. eigenvalues -- 0.26529 0.29011 0.32268 0.32789 0.35108 Alpha virt. eigenvalues -- 0.36497 0.37375 0.37871 0.39383 0.39839 Alpha virt. eigenvalues -- 0.39908 0.43296 0.44788 0.46419 0.47181 Alpha virt. eigenvalues -- 0.47719 0.49329 0.50020 0.50232 0.50953 Alpha virt. eigenvalues -- 0.53030 0.53041 0.54272 0.54398 0.57232 Alpha virt. eigenvalues -- 0.58406 0.60561 0.61670 0.63015 0.63997 Alpha virt. eigenvalues -- 0.64203 0.65679 0.66950 0.69003 0.74380 Alpha virt. eigenvalues -- 0.75675 0.76907 0.79796 0.81158 0.82871 Alpha virt. eigenvalues -- 0.86073 0.88375 0.90021 0.93993 0.94070 Alpha virt. eigenvalues -- 0.95913 0.98427 1.01692 1.02987 1.05115 Alpha virt. eigenvalues -- 1.06165 1.06815 1.09297 1.11554 1.12052 Alpha virt. eigenvalues -- 1.12259 1.13733 1.18331 1.19958 1.22191 Alpha virt. eigenvalues -- 1.27738 1.29327 1.33359 1.38918 1.41955 Alpha virt. eigenvalues -- 1.44553 1.47659 1.50577 1.51749 1.56403 Alpha virt. eigenvalues -- 1.57218 1.58221 1.59182 1.59980 1.62689 Alpha virt. eigenvalues -- 1.63115 1.64799 1.64802 1.67422 1.71108 Alpha virt. eigenvalues -- 1.73222 1.74373 1.75047 1.77164 1.79557 Alpha virt. eigenvalues -- 1.83761 1.84647 1.89193 1.89647 1.92086 Alpha virt. eigenvalues -- 1.95410 1.99017 2.01665 2.02572 2.04972 Alpha virt. eigenvalues -- 2.08535 2.09555 2.11230 2.14309 2.14415 Alpha virt. eigenvalues -- 2.20765 2.26225 2.28292 2.29429 2.30217 Alpha virt. eigenvalues -- 2.30429 2.35810 2.36159 2.40543 2.40639 Alpha virt. eigenvalues -- 2.43179 2.46535 2.48205 2.49587 2.50492 Alpha virt. eigenvalues -- 2.52180 2.56107 2.56856 2.57675 2.61292 Alpha virt. eigenvalues -- 2.65905 2.66264 2.68952 2.70455 2.72328 Alpha virt. eigenvalues -- 2.78486 2.80540 2.80634 2.88148 2.89756 Alpha virt. eigenvalues -- 2.91141 2.94536 2.95310 2.97279 2.97807 Alpha virt. eigenvalues -- 3.00364 3.03639 3.03893 3.04544 3.05678 Alpha virt. eigenvalues -- 3.10683 3.12896 3.14599 3.15127 3.18500 Alpha virt. eigenvalues -- 3.23288 3.23455 3.24664 3.27187 3.29201 Alpha virt. eigenvalues -- 3.29738 3.30341 3.31865 3.32110 3.33625 Alpha virt. eigenvalues -- 3.37080 3.39031 3.41931 3.42558 3.43029 Alpha virt. eigenvalues -- 3.46924 3.48637 3.50976 3.52399 3.58064 Alpha virt. eigenvalues -- 3.59433 3.59801 3.62017 3.62025 3.67422 Alpha virt. eigenvalues -- 3.69387 3.71491 3.73540 3.86491 3.87416 Alpha virt. eigenvalues -- 3.90350 3.92733 3.93363 3.99180 3.99892 Alpha virt. eigenvalues -- 4.08283 4.13076 4.15368 4.17185 4.21440 Alpha virt. eigenvalues -- 4.25311 4.26114 4.30782 4.31672 4.34099 Alpha virt. eigenvalues -- 4.37597 4.42604 4.47442 4.52504 4.54257 Alpha virt. eigenvalues -- 4.63349 4.67378 4.82360 4.86595 4.90591 Alpha virt. eigenvalues -- 4.90767 4.91511 5.04577 5.06135 5.16443 Alpha virt. eigenvalues -- 5.19856 5.23420 5.25243 5.33734 5.33832 Alpha virt. eigenvalues -- 5.34831 5.38612 5.41394 5.64690 5.70503 Alpha virt. eigenvalues -- 5.74375 5.78343 5.80458 5.81626 5.95289 Alpha virt. eigenvalues -- 6.12422 6.26640 6.27671 6.45228 6.45973 Alpha virt. eigenvalues -- 6.49142 6.56417 6.63453 6.64057 6.81809 Alpha virt. eigenvalues -- 6.89149 6.91036 6.98659 7.12364 7.16836 Alpha virt. eigenvalues -- 7.19536 7.20581 22.53623 22.55825 22.65920 Alpha virt. eigenvalues -- 23.29583 23.65207 32.94844 44.03460 44.04073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248347 0.064955 0.003498 -0.090314 0.266238 -0.076191 2 C 0.064955 5.263185 0.265611 -0.116627 0.019887 0.004962 3 C 0.003498 0.265611 4.649242 0.346296 -0.059395 0.001646 4 N -0.090314 -0.116627 0.346296 6.709314 0.309200 -0.113242 5 C 0.266238 0.019887 -0.059395 0.309200 4.659207 0.672267 6 O -0.076191 0.004962 0.001646 -0.113242 0.672267 7.831680 7 C 0.008855 0.002550 -0.051150 0.252394 -0.046227 0.014423 8 H -0.000330 -0.000099 0.004035 -0.034111 -0.006378 0.002086 9 H -0.000330 -0.000099 0.004035 -0.034111 -0.006378 0.002086 10 H -0.000853 0.003824 -0.016220 -0.035257 0.007897 0.000968 11 O 0.006017 -0.078703 0.669379 -0.104026 0.001552 -0.000164 12 H -0.008437 0.377334 -0.013198 0.002482 -0.001129 -0.000048 13 H -0.008437 0.377334 -0.013198 0.002482 -0.001129 -0.000048 14 H 0.375245 -0.008559 -0.000799 0.001783 -0.011546 0.002831 15 H 0.375245 -0.008559 -0.000799 0.001783 -0.011546 0.002831 7 8 9 10 11 12 1 C 0.008855 -0.000330 -0.000330 -0.000853 0.006017 -0.008437 2 C 0.002550 -0.000099 -0.000099 0.003824 -0.078703 0.377334 3 C -0.051150 0.004035 0.004035 -0.016220 0.669379 -0.013198 4 N 0.252394 -0.034111 -0.034111 -0.035257 -0.104026 0.002482 5 C -0.046227 -0.006378 -0.006378 0.007897 0.001552 -0.001129 6 O 0.014423 0.002086 0.002086 0.000968 -0.000164 -0.000048 7 C 4.873221 0.410527 0.410527 0.407339 -0.010287 -0.000108 8 H 0.410527 0.530215 -0.027259 -0.021234 0.000416 -0.000018 9 H 0.410527 -0.027259 0.530215 -0.021234 0.000416 0.000069 10 H 0.407339 -0.021234 -0.021234 0.489374 0.019631 -0.000078 11 O -0.010287 0.000416 0.000416 0.019631 7.841928 0.002935 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002935 0.528117 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002935 -0.013927 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000057 0.000927 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000057 -0.007729 13 14 15 1 C -0.008437 0.375245 0.375245 2 C 0.377334 -0.008559 -0.008559 3 C -0.013198 -0.000799 -0.000799 4 N 0.002482 0.001783 0.001783 5 C -0.001129 -0.011546 -0.011546 6 O -0.000048 0.002831 0.002831 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002935 -0.000057 -0.000057 12 H -0.013927 0.000927 -0.007729 13 H 0.528117 -0.007729 0.000927 14 H -0.007729 0.530222 -0.014444 15 H 0.000927 -0.014444 0.530222 Mulliken charges: 1 1 C -0.163509 2 C -0.166998 3 C 0.211017 4 N -0.098048 5 C 0.207482 6 O -0.346087 7 C -0.271784 8 H 0.142039 9 H 0.142039 10 H 0.165865 11 O -0.351913 12 H 0.132808 13 H 0.132808 14 H 0.132140 15 H 0.132140 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100770 2 C 0.098619 3 C 0.211017 4 N -0.098048 5 C 0.207482 6 O -0.346087 7 C 0.178159 11 O -0.351913 APT charges: 1 1 C -0.056447 2 C -0.049902 3 C 1.123681 4 N -0.938365 5 C 1.115145 6 O -0.798182 7 C 0.266678 8 H 0.000876 9 H 0.000876 10 H 0.054832 11 O -0.810276 12 H 0.022798 13 H 0.022798 14 H 0.022744 15 H 0.022744 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010958 2 C -0.004306 3 C 1.123681 4 N -0.938365 5 C 1.115145 6 O -0.798182 7 C 0.323262 11 O -0.810276 Electronic spatial extent (au): = 870.5964 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0270 Y= -1.6237 Z= -0.0000 Tot= 1.6239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2770 YY= -38.8619 ZZ= -44.0654 XY= -0.0605 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5422 YY= 9.8728 ZZ= 4.6694 XY= -0.0605 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5817 YYY= 5.8151 ZZZ= -0.0000 XYY= -0.2037 XXY= -8.2406 XXZ= 0.0000 XZZ= 0.7099 YZZ= -1.1944 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.3170 YYYY= -469.4454 ZZZZ= -60.1141 XXXY= -3.0506 XXXZ= -0.0000 YYYX= -1.4513 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.8938 XXZZ= -96.1540 YYZZ= -83.7593 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5495 N-N= 3.784255294376D+02 E-N=-1.691820447865D+03 KE= 3.982478620769D+02 Exact polarizability: 80.616 0.677 73.328 0.000 0.000 47.957 Approx polarizability: 92.063 0.645 72.714 0.000 -0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019298 0.000054360 -0.000000000 2 6 0.000020367 0.000052588 0.000000000 3 6 -0.000001966 0.000024335 -0.000000000 4 7 -0.000004575 0.000124644 -0.000000000 5 6 -0.000008250 0.000027256 0.000000000 6 8 0.000090660 -0.000228365 -0.000000000 7 6 0.000025142 0.000135883 -0.000000000 8 1 0.000003031 0.000010482 0.000000170 9 1 0.000003031 0.000010482 -0.000000170 10 1 0.000003354 0.000014180 0.000000000 11 8 -0.000109331 -0.000248102 0.000000000 12 1 -0.000000271 0.000005502 0.000000206 13 1 -0.000000271 0.000005502 -0.000000206 14 1 -0.000000811 0.000005626 -0.000000027 15 1 -0.000000811 0.000005626 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248102 RMS 0.000062720 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3756167248 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3685338308 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000011 0.000080 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014764933 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32464623D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.13D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.49D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.95D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24149 -19.24097 -14.49564 -10.41037 -10.40876 Alpha occ. eigenvalues -- -10.32580 -10.31575 -10.31537 -1.18321 -1.16133 Alpha occ. eigenvalues -- -1.06940 -0.93099 -0.82043 -0.80121 -0.72699 Alpha occ. eigenvalues -- -0.65003 -0.61325 -0.57866 -0.56611 -0.55129 Alpha occ. eigenvalues -- -0.53021 -0.51868 -0.51035 -0.50056 -0.49160 Alpha occ. eigenvalues -- -0.48234 -0.44112 -0.37994 -0.36693 -0.35150 Alpha virt. eigenvalues -- 0.04878 0.08701 0.09790 0.12867 0.14757 Alpha virt. eigenvalues -- 0.16105 0.18179 0.18747 0.19697 0.20245 Alpha virt. eigenvalues -- 0.21860 0.22563 0.23704 0.25296 0.25352 Alpha virt. eigenvalues -- 0.26533 0.29009 0.32266 0.32794 0.35096 Alpha virt. eigenvalues -- 0.36502 0.37324 0.37833 0.39339 0.39856 Alpha virt. eigenvalues -- 0.39915 0.43306 0.44820 0.46448 0.47182 Alpha virt. eigenvalues -- 0.47723 0.49334 0.50017 0.50218 0.50965 Alpha virt. eigenvalues -- 0.53033 0.53047 0.54285 0.54407 0.57220 Alpha virt. eigenvalues -- 0.58382 0.60533 0.61639 0.62981 0.64010 Alpha virt. eigenvalues -- 0.64186 0.65679 0.66958 0.68990 0.74388 Alpha virt. eigenvalues -- 0.75655 0.76906 0.79786 0.81154 0.82865 Alpha virt. eigenvalues -- 0.86099 0.88358 0.90059 0.93992 0.94078 Alpha virt. eigenvalues -- 0.95906 0.98416 1.01694 1.02959 1.05104 Alpha virt. eigenvalues -- 1.06157 1.06818 1.09323 1.11547 1.12048 Alpha virt. eigenvalues -- 1.12255 1.13737 1.18323 1.19982 1.22155 Alpha virt. eigenvalues -- 1.27696 1.29322 1.33351 1.38902 1.42027 Alpha virt. eigenvalues -- 1.44597 1.47643 1.50548 1.51777 1.56381 Alpha virt. eigenvalues -- 1.57242 1.58216 1.59212 1.59966 1.62666 Alpha virt. eigenvalues -- 1.63117 1.64789 1.64839 1.67428 1.71019 Alpha virt. eigenvalues -- 1.73200 1.74465 1.75025 1.77203 1.79568 Alpha virt. eigenvalues -- 1.83776 1.84670 1.89223 1.89603 1.92074 Alpha virt. eigenvalues -- 1.95424 1.99060 2.01602 2.02532 2.04915 Alpha virt. eigenvalues -- 2.08534 2.09573 2.11243 2.14297 2.14411 Alpha virt. eigenvalues -- 2.20734 2.26205 2.28285 2.29395 2.30207 Alpha virt. eigenvalues -- 2.30446 2.35799 2.36141 2.40524 2.40652 Alpha virt. eigenvalues -- 2.43227 2.46476 2.48246 2.49541 2.50459 Alpha virt. eigenvalues -- 2.52159 2.56092 2.56821 2.57670 2.61302 Alpha virt. eigenvalues -- 2.65869 2.66247 2.68909 2.70469 2.72340 Alpha virt. eigenvalues -- 2.78488 2.80538 2.80650 2.88155 2.89755 Alpha virt. eigenvalues -- 2.91100 2.94543 2.95273 2.97315 2.97811 Alpha virt. eigenvalues -- 3.00354 3.03623 3.03900 3.04517 3.05678 Alpha virt. eigenvalues -- 3.10652 3.12872 3.14589 3.15108 3.18488 Alpha virt. eigenvalues -- 3.23289 3.23461 3.24651 3.27201 3.29178 Alpha virt. eigenvalues -- 3.29815 3.30280 3.31898 3.32123 3.33637 Alpha virt. eigenvalues -- 3.37075 3.39072 3.41927 3.42520 3.42985 Alpha virt. eigenvalues -- 3.46986 3.48642 3.50953 3.52354 3.58083 Alpha virt. eigenvalues -- 3.59480 3.59723 3.61971 3.62049 3.67308 Alpha virt. eigenvalues -- 3.69344 3.71549 3.73466 3.86433 3.87443 Alpha virt. eigenvalues -- 3.90389 3.92720 3.93398 3.99181 3.99859 Alpha virt. eigenvalues -- 4.08251 4.13107 4.15491 4.17150 4.21498 Alpha virt. eigenvalues -- 4.25279 4.26069 4.30765 4.31733 4.34121 Alpha virt. eigenvalues -- 4.37586 4.42672 4.47390 4.52607 4.54194 Alpha virt. eigenvalues -- 4.63256 4.67418 4.82367 4.86492 4.90630 Alpha virt. eigenvalues -- 4.90633 4.91551 5.04598 5.06080 5.16416 Alpha virt. eigenvalues -- 5.19830 5.23300 5.25200 5.33684 5.33843 Alpha virt. eigenvalues -- 5.34764 5.38544 5.41321 5.64641 5.70506 Alpha virt. eigenvalues -- 5.74399 5.78333 5.80352 5.81643 5.95185 Alpha virt. eigenvalues -- 6.12303 6.26616 6.27665 6.45229 6.45953 Alpha virt. eigenvalues -- 6.49125 6.56455 6.63448 6.64100 6.81787 Alpha virt. eigenvalues -- 6.89144 6.91031 6.98592 7.12306 7.16882 Alpha virt. eigenvalues -- 7.19546 7.20556 22.53737 22.55704 22.66027 Alpha virt. eigenvalues -- 23.29328 23.65099 32.94722 44.03409 44.04079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250896 0.062673 0.003900 -0.090151 0.265655 -0.076641 2 C 0.062673 5.266299 0.264856 -0.116772 0.020327 0.005054 3 C 0.003900 0.264856 4.649531 0.346213 -0.059560 0.001650 4 N -0.090151 -0.116772 0.346213 6.708887 0.309030 -0.112821 5 C 0.265655 0.020327 -0.059560 0.309030 4.659554 0.672347 6 O -0.076641 0.005054 0.001650 -0.112821 0.672347 7.831343 7 C 0.008850 0.002579 -0.051017 0.252434 -0.046078 0.014383 8 H -0.000321 -0.000108 0.004017 -0.034096 -0.006362 0.002084 9 H -0.000321 -0.000108 0.004017 -0.034096 -0.006362 0.002084 10 H -0.000864 0.003843 -0.016105 -0.035269 0.007891 0.000956 11 O 0.006146 -0.079326 0.669760 -0.103624 0.001537 -0.000163 12 H -0.008383 0.377288 -0.013199 0.002474 -0.001131 -0.000050 13 H -0.008383 0.377288 -0.013199 0.002474 -0.001131 -0.000050 14 H 0.375200 -0.008504 -0.000803 0.001773 -0.011546 0.002836 15 H 0.375200 -0.008504 -0.000803 0.001773 -0.011546 0.002836 7 8 9 10 11 12 1 C 0.008850 -0.000321 -0.000321 -0.000864 0.006146 -0.008383 2 C 0.002579 -0.000108 -0.000108 0.003843 -0.079326 0.377288 3 C -0.051017 0.004017 0.004017 -0.016105 0.669760 -0.013199 4 N 0.252434 -0.034096 -0.034096 -0.035269 -0.103624 0.002474 5 C -0.046078 -0.006362 -0.006362 0.007891 0.001537 -0.001131 6 O 0.014383 0.002084 0.002084 0.000956 -0.000163 -0.000050 7 C 4.872927 0.410541 0.410541 0.407263 -0.010125 -0.000108 8 H 0.410541 0.530129 -0.027275 -0.021242 0.000407 -0.000018 9 H 0.410541 -0.027275 0.530129 -0.021242 0.000407 0.000069 10 H 0.407263 -0.021242 -0.021242 0.489529 0.019534 -0.000078 11 O -0.010125 0.000407 0.000407 0.019534 7.841195 0.002947 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002947 0.528176 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002947 -0.013920 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000059 0.000931 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000059 -0.007746 13 14 15 1 C -0.008383 0.375200 0.375200 2 C 0.377288 -0.008504 -0.008504 3 C -0.013199 -0.000803 -0.000803 4 N 0.002474 0.001773 0.001773 5 C -0.001131 -0.011546 -0.011546 6 O -0.000050 0.002836 0.002836 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002947 -0.000059 -0.000059 12 H -0.013920 0.000931 -0.007746 13 H 0.528176 -0.007746 0.000931 14 H -0.007746 0.530276 -0.014433 15 H 0.000931 -0.014433 0.530276 Mulliken charges: 1 1 C -0.163454 2 C -0.166883 3 C 0.210740 4 N -0.098232 5 C 0.207373 6 O -0.345849 7 C -0.271912 8 H 0.142131 9 H 0.142131 10 H 0.165805 11 O -0.351523 12 H 0.132749 13 H 0.132749 14 H 0.132088 15 H 0.132088 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100722 2 C 0.098615 3 C 0.210740 4 N -0.098232 5 C 0.207373 6 O -0.345849 7 C 0.178155 11 O -0.351523 APT charges: 1 1 C -0.056538 2 C -0.049967 3 C 1.123930 4 N -0.938724 5 C 1.115314 6 O -0.798223 7 C 0.267174 8 H 0.000842 9 H 0.000842 10 H 0.054486 11 O -0.810209 12 H 0.022791 13 H 0.022791 14 H 0.022745 15 H 0.022745 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011049 2 C -0.004384 3 C 1.123930 4 N -0.938724 5 C 1.115314 6 O -0.798223 7 C 0.323344 11 O -0.810209 Electronic spatial extent (au): = 870.9343 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0263 Y= -1.6079 Z= 0.0000 Tot= 1.6082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2915 YY= -38.8499 ZZ= -44.0662 XY= -0.0599 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5556 YY= 9.8859 ZZ= 4.6696 XY= -0.0599 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5787 YYY= 5.8555 ZZZ= 0.0000 XYY= -0.2022 XXY= -8.2009 XXZ= -0.0000 XZZ= 0.7101 YZZ= -1.2004 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.7461 YYYY= -469.4437 ZZZZ= -60.1149 XXXY= -3.0779 XXXZ= 0.0000 YYYX= -1.4745 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.9526 XXZZ= -96.1991 YYZZ= -83.7766 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5439 N-N= 3.783685338308D+02 E-N=-1.691705218504D+03 KE= 3.982461022716D+02 Exact polarizability: 80.635 0.679 73.319 -0.000 0.000 47.958 Approx polarizability: 92.086 0.647 72.684 -0.000 0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019021 -0.000055735 0.000000000 2 6 -0.000020650 -0.000050747 -0.000000000 3 6 -0.000001088 -0.000022629 0.000000000 4 7 0.000005036 -0.000124914 0.000000000 5 6 0.000010921 -0.000026585 -0.000000000 6 8 -0.000092432 0.000226055 0.000000000 7 6 -0.000023756 -0.000135855 0.000000000 8 1 -0.000001540 -0.000010935 -0.000000200 9 1 -0.000001540 -0.000010935 0.000000200 10 1 -0.000001910 -0.000013394 -0.000000000 11 8 0.000111600 0.000248342 -0.000000000 12 1 -0.000001266 -0.000005214 0.000000022 13 1 -0.000001266 -0.000005214 -0.000000022 14 1 -0.000000565 -0.000006120 0.000000152 15 1 -0.000000565 -0.000006120 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248342 RMS 0.000062679 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4048108821 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3977282584 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000119 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014763761 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32485637D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.19D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.56D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.48D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.94D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24137 -19.24105 -14.49555 -10.41022 -10.40889 Alpha occ. eigenvalues -- -10.32569 -10.31578 -10.31554 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55131 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51037 -0.50053 -0.49150 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37998 -0.36690 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09789 0.12872 0.14751 Alpha virt. eigenvalues -- 0.16104 0.18183 0.18748 0.19704 0.20249 Alpha virt. eigenvalues -- 0.21855 0.22559 0.23705 0.25289 0.25355 Alpha virt. eigenvalues -- 0.26530 0.29005 0.32266 0.32800 0.35092 Alpha virt. eigenvalues -- 0.36498 0.37347 0.37854 0.39366 0.39847 Alpha virt. eigenvalues -- 0.39923 0.43302 0.44809 0.46434 0.47181 Alpha virt. eigenvalues -- 0.47714 0.49323 0.50027 0.50211 0.50951 Alpha virt. eigenvalues -- 0.53036 0.53038 0.54282 0.54403 0.57234 Alpha virt. eigenvalues -- 0.58398 0.60551 0.61654 0.62978 0.64008 Alpha virt. eigenvalues -- 0.64200 0.65687 0.66954 0.68997 0.74386 Alpha virt. eigenvalues -- 0.75659 0.76909 0.79816 0.81148 0.82864 Alpha virt. eigenvalues -- 0.86077 0.88375 0.90037 0.93996 0.94068 Alpha virt. eigenvalues -- 0.95912 0.98420 1.01687 1.02972 1.05105 Alpha virt. eigenvalues -- 1.06157 1.06816 1.09313 1.11544 1.12074 Alpha virt. eigenvalues -- 1.12255 1.13753 1.18317 1.19960 1.22176 Alpha virt. eigenvalues -- 1.27720 1.29315 1.33355 1.38901 1.42001 Alpha virt. eigenvalues -- 1.44572 1.47652 1.50560 1.51770 1.56393 Alpha virt. eigenvalues -- 1.57212 1.58229 1.59200 1.59973 1.62678 Alpha virt. eigenvalues -- 1.63120 1.64798 1.64828 1.67423 1.71061 Alpha virt. eigenvalues -- 1.73215 1.74433 1.75028 1.77160 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84656 1.89210 1.89613 1.92081 Alpha virt. eigenvalues -- 1.95426 1.99037 2.01646 2.02567 2.04955 Alpha virt. eigenvalues -- 2.08540 2.09564 2.11241 2.14276 2.14365 Alpha virt. eigenvalues -- 2.20767 2.26242 2.28303 2.29398 2.30201 Alpha virt. eigenvalues -- 2.30420 2.35825 2.36149 2.40547 2.40644 Alpha virt. eigenvalues -- 2.43201 2.46488 2.48234 2.49575 2.50431 Alpha virt. eigenvalues -- 2.52193 2.56083 2.56834 2.57665 2.61310 Alpha virt. eigenvalues -- 2.65889 2.66259 2.68924 2.70464 2.72335 Alpha virt. eigenvalues -- 2.78512 2.80510 2.80642 2.88135 2.89764 Alpha virt. eigenvalues -- 2.91107 2.94533 2.95255 2.97335 2.97837 Alpha virt. eigenvalues -- 3.00349 3.03607 3.03883 3.04545 3.05680 Alpha virt. eigenvalues -- 3.10670 3.12867 3.14591 3.15131 3.18466 Alpha virt. eigenvalues -- 3.23338 3.23449 3.24644 3.27227 3.29199 Alpha virt. eigenvalues -- 3.29749 3.30308 3.31902 3.32161 3.33627 Alpha virt. eigenvalues -- 3.37077 3.39053 3.41929 3.42532 3.42962 Alpha virt. eigenvalues -- 3.46953 3.48624 3.51037 3.52292 3.58058 Alpha virt. eigenvalues -- 3.59450 3.59799 3.61991 3.62046 3.67374 Alpha virt. eigenvalues -- 3.69391 3.71509 3.73517 3.86460 3.87432 Alpha virt. eigenvalues -- 3.90445 3.92724 3.93321 3.99183 3.99867 Alpha virt. eigenvalues -- 4.08269 4.13037 4.15431 4.17182 4.21498 Alpha virt. eigenvalues -- 4.25285 4.26062 4.30759 4.31703 4.34160 Alpha virt. eigenvalues -- 4.37568 4.42602 4.47442 4.52598 4.54202 Alpha virt. eigenvalues -- 4.63295 4.67397 4.82364 4.86550 4.90616 Alpha virt. eigenvalues -- 4.90688 4.91520 5.04589 5.06116 5.16434 Alpha virt. eigenvalues -- 5.19836 5.23363 5.25224 5.33712 5.33836 Alpha virt. eigenvalues -- 5.34798 5.38569 5.41358 5.64668 5.70505 Alpha virt. eigenvalues -- 5.74388 5.78354 5.80392 5.81634 5.95242 Alpha virt. eigenvalues -- 6.12365 6.26630 6.27665 6.45230 6.45965 Alpha virt. eigenvalues -- 6.49132 6.56438 6.63440 6.64090 6.81800 Alpha virt. eigenvalues -- 6.89147 6.91032 6.98625 7.12341 7.16870 Alpha virt. eigenvalues -- 7.19531 7.20569 22.53683 22.55768 22.65973 Alpha virt. eigenvalues -- 23.29458 23.65150 32.94784 44.03442 44.04069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249261 0.063800 0.003639 -0.090175 0.266146 -0.076064 2 C 0.063800 5.265128 0.265051 -0.116779 0.020189 0.004932 3 C 0.003639 0.265051 4.649598 0.346378 -0.059475 0.001653 4 N -0.090175 -0.116779 0.346378 6.709037 0.309027 -0.113231 5 C 0.266146 0.020189 -0.059475 0.309027 4.659086 0.672217 6 O -0.076064 0.004932 0.001653 -0.113231 0.672217 7.831455 7 C 0.008876 0.002529 -0.051168 0.252466 -0.046096 0.014444 8 H -0.000326 -0.000102 0.004032 -0.034098 -0.006354 0.002081 9 H -0.000326 -0.000102 0.004032 -0.034098 -0.006354 0.002081 10 H -0.000864 0.003852 -0.016176 -0.035287 0.007881 0.000963 11 O 0.006168 -0.079401 0.669733 -0.103645 0.001534 -0.000163 12 H -0.008422 0.377386 -0.013230 0.002480 -0.001125 -0.000048 13 H -0.008422 0.377386 -0.013230 0.002480 -0.001125 -0.000048 14 H 0.375159 -0.008528 -0.000801 0.001777 -0.011521 0.002830 15 H 0.375159 -0.008528 -0.000801 0.001777 -0.011521 0.002830 7 8 9 10 11 12 1 C 0.008876 -0.000326 -0.000326 -0.000864 0.006168 -0.008422 2 C 0.002529 -0.000102 -0.000102 0.003852 -0.079401 0.377386 3 C -0.051168 0.004032 0.004032 -0.016176 0.669733 -0.013230 4 N 0.252466 -0.034098 -0.034098 -0.035287 -0.103645 0.002480 5 C -0.046096 -0.006354 -0.006354 0.007881 0.001534 -0.001125 6 O 0.014444 0.002081 0.002081 0.000963 -0.000163 -0.000048 7 C 4.873088 0.410512 0.410512 0.407307 -0.010260 -0.000107 8 H 0.410512 0.530170 -0.027257 -0.021243 0.000413 -0.000018 9 H 0.410512 -0.027257 0.530170 -0.021243 0.000413 0.000069 10 H 0.407307 -0.021243 -0.021243 0.489494 0.019595 -0.000079 11 O -0.010260 0.000413 0.000413 0.019595 7.841579 0.002946 12 H -0.000107 -0.000018 0.000069 -0.000079 0.002946 0.528094 13 H -0.000107 0.000069 -0.000018 -0.000079 0.002946 -0.013918 14 H -0.000087 0.000113 -0.000068 0.000028 -0.000059 0.000929 15 H -0.000087 -0.000068 0.000113 0.000028 -0.000059 -0.007738 13 14 15 1 C -0.008422 0.375159 0.375159 2 C 0.377386 -0.008528 -0.008528 3 C -0.013230 -0.000801 -0.000801 4 N 0.002480 0.001777 0.001777 5 C -0.001125 -0.011521 -0.011521 6 O -0.000048 0.002830 0.002830 7 C -0.000107 -0.000087 -0.000087 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000079 0.000028 0.000028 11 O 0.002946 -0.000059 -0.000059 12 H -0.013918 0.000929 -0.007738 13 H 0.528094 -0.007738 0.000929 14 H -0.007738 0.530294 -0.014442 15 H 0.000929 -0.014442 0.530294 Mulliken charges: 1 1 C -0.163610 2 C -0.166814 3 C 0.210766 4 N -0.098109 5 C 0.207492 6 O -0.345931 7 C -0.271822 8 H 0.142077 9 H 0.142077 10 H 0.165820 11 O -0.351736 12 H 0.132781 13 H 0.132781 14 H 0.132113 15 H 0.132113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100616 2 C 0.098749 3 C 0.210766 4 N -0.098109 5 C 0.207492 6 O -0.345931 7 C 0.178153 11 O -0.351736 APT charges: 1 1 C -0.056288 2 C -0.050137 3 C 1.123602 4 N -0.938516 5 C 1.115379 6 O -0.798160 7 C 0.266949 8 H 0.000851 9 H 0.000851 10 H 0.054672 11 O -0.810287 12 H 0.022866 13 H 0.022866 14 H 0.022677 15 H 0.022677 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010934 2 C -0.004406 3 C 1.123602 4 N -0.938516 5 C 1.115379 6 O -0.798160 7 C 0.323322 11 O -0.810287 Electronic spatial extent (au): = 870.7635 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0259 Y= -1.6159 Z= -0.0000 Tot= 1.6161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8561 ZZ= -44.0657 XY= -0.0620 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8792 ZZ= 4.6697 XY= -0.0620 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5757 YYY= 5.8342 ZZZ= 0.0000 XYY= -0.2037 XXY= -8.2219 XXZ= -0.0000 XZZ= 0.7079 YZZ= -1.1966 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5228 YYYY= -469.4486 ZZZZ= -60.1145 XXXY= -3.1742 XXXZ= -0.0000 YYYX= -1.5673 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9278 XXZZ= -96.1765 YYZZ= -83.7643 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5179 N-N= 3.783977282584D+02 E-N=-1.691764206830D+03 KE= 3.982470107837D+02 Exact polarizability: 80.624 0.700 73.326 0.000 0.000 47.958 Approx polarizability: 92.074 0.684 72.701 0.000 0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260006 0.000185841 0.000000000 2 6 0.000258631 -0.000188522 -0.000000000 3 6 -0.000180048 -0.000054653 -0.000000000 4 7 -0.000213555 -0.000002470 -0.000000000 5 6 -0.000173590 0.000058378 0.000000000 6 8 -0.000068913 -0.000377485 -0.000000000 7 6 0.000013117 -0.000003846 0.000000000 8 1 0.000010348 -0.000011081 -0.000000629 9 1 0.000010348 -0.000011081 0.000000629 10 1 0.000009401 0.000020946 0.000000000 11 8 -0.000076546 0.000383866 0.000000000 12 1 0.000037674 -0.000031070 0.000000435 13 1 0.000037674 -0.000031070 -0.000000435 14 1 0.000037727 0.000031123 0.000000080 15 1 0.000037727 0.000031123 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383866 RMS 0.000118351 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4034215038 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3963386245 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000119 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014763745 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32481220D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.54D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.99D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24156 -19.24086 -14.49555 -10.41049 -10.40862 Alpha occ. eigenvalues -- -10.32569 -10.31595 -10.31537 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56615 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50051 -0.49152 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18184 0.18745 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21859 0.22555 0.23701 0.25295 0.25353 Alpha virt. eigenvalues -- 0.26532 0.29015 0.32268 0.32784 0.35112 Alpha virt. eigenvalues -- 0.36500 0.37352 0.37850 0.39356 0.39849 Alpha virt. eigenvalues -- 0.39900 0.43299 0.44799 0.46432 0.47182 Alpha virt. eigenvalues -- 0.47728 0.49340 0.50010 0.50239 0.50967 Alpha virt. eigenvalues -- 0.53038 0.53039 0.54276 0.54402 0.57218 Alpha virt. eigenvalues -- 0.58389 0.60542 0.61655 0.63017 0.63999 Alpha virt. eigenvalues -- 0.64189 0.65672 0.66954 0.68996 0.74381 Alpha virt. eigenvalues -- 0.75670 0.76903 0.79766 0.81163 0.82872 Alpha virt. eigenvalues -- 0.86094 0.88358 0.90043 0.93989 0.94081 Alpha virt. eigenvalues -- 0.95907 0.98423 1.01699 1.02974 1.05113 Alpha virt. eigenvalues -- 1.06165 1.06818 1.09307 1.11557 1.12028 Alpha virt. eigenvalues -- 1.12257 1.13717 1.18337 1.19980 1.22170 Alpha virt. eigenvalues -- 1.27715 1.29334 1.33354 1.38918 1.41982 Alpha virt. eigenvalues -- 1.44578 1.47649 1.50565 1.51757 1.56391 Alpha virt. eigenvalues -- 1.57247 1.58207 1.59194 1.59973 1.62678 Alpha virt. eigenvalues -- 1.63112 1.64790 1.64812 1.67427 1.71066 Alpha virt. eigenvalues -- 1.73208 1.74403 1.75044 1.77206 1.79562 Alpha virt. eigenvalues -- 1.83769 1.84661 1.89206 1.89637 1.92079 Alpha virt. eigenvalues -- 1.95408 1.99042 2.01619 2.02538 2.04932 Alpha virt. eigenvalues -- 2.08529 2.09564 2.11233 2.14329 2.14460 Alpha virt. eigenvalues -- 2.20731 2.26188 2.28274 2.29426 2.30222 Alpha virt. eigenvalues -- 2.30455 2.35783 2.36151 2.40520 2.40646 Alpha virt. eigenvalues -- 2.43204 2.46522 2.48218 2.49554 2.50519 Alpha virt. eigenvalues -- 2.52146 2.56116 2.56843 2.57679 2.61284 Alpha virt. eigenvalues -- 2.65885 2.66252 2.68937 2.70461 2.72333 Alpha virt. eigenvalues -- 2.78462 2.80568 2.80641 2.88169 2.89747 Alpha virt. eigenvalues -- 2.91134 2.94546 2.95323 2.97254 2.97791 Alpha virt. eigenvalues -- 3.00368 3.03655 3.03909 3.04515 3.05675 Alpha virt. eigenvalues -- 3.10665 3.12901 3.14597 3.15104 3.18523 Alpha virt. eigenvalues -- 3.23238 3.23464 3.24670 3.27163 3.29177 Alpha virt. eigenvalues -- 3.29806 3.30314 3.31863 3.32072 3.33635 Alpha virt. eigenvalues -- 3.37078 3.39050 3.41930 3.42546 3.43053 Alpha virt. eigenvalues -- 3.46956 3.48655 3.50891 3.52461 3.58088 Alpha virt. eigenvalues -- 3.59462 3.59726 3.61997 3.62031 3.67357 Alpha virt. eigenvalues -- 3.69340 3.71532 3.73489 3.86466 3.87426 Alpha virt. eigenvalues -- 3.90292 3.92728 3.93441 3.99179 3.99884 Alpha virt. eigenvalues -- 4.08265 4.13145 4.15427 4.17154 4.21441 Alpha virt. eigenvalues -- 4.25305 4.26120 4.30787 4.31703 4.34060 Alpha virt. eigenvalues -- 4.37614 4.42672 4.47391 4.52517 4.54246 Alpha virt. eigenvalues -- 4.63310 4.67398 4.82362 4.86538 4.90595 Alpha virt. eigenvalues -- 4.90711 4.91549 5.04586 5.06100 5.16426 Alpha virt. eigenvalues -- 5.19849 5.23358 5.25220 5.33707 5.33839 Alpha virt. eigenvalues -- 5.34797 5.38586 5.41356 5.64663 5.70505 Alpha virt. eigenvalues -- 5.74385 5.78323 5.80417 5.81636 5.95232 Alpha virt. eigenvalues -- 6.12362 6.26625 6.27673 6.45227 6.45962 Alpha virt. eigenvalues -- 6.49135 6.56434 6.63448 6.64079 6.81797 Alpha virt. eigenvalues -- 6.89146 6.91035 6.98626 7.12329 7.16845 Alpha virt. eigenvalues -- 7.19554 7.20568 22.53677 22.55761 22.65976 Alpha virt. eigenvalues -- 23.29453 23.65157 32.94782 44.03428 44.04083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249979 0.063831 0.003756 -0.090288 0.265749 -0.076768 2 C 0.063831 5.264353 0.265418 -0.116620 0.020023 0.005085 3 C 0.003756 0.265418 4.649176 0.346131 -0.059480 0.001644 4 N -0.090288 -0.116620 0.346131 6.709163 0.309202 -0.112832 5 C 0.265749 0.020023 -0.059480 0.309202 4.659676 0.672396 6 O -0.076768 0.005085 0.001644 -0.112832 0.672396 7.831568 7 C 0.008830 0.002600 -0.050999 0.252363 -0.046208 0.014362 8 H -0.000324 -0.000105 0.004020 -0.034109 -0.006387 0.002089 9 H -0.000324 -0.000105 0.004020 -0.034109 -0.006387 0.002089 10 H -0.000853 0.003815 -0.016149 -0.035239 0.007906 0.000960 11 O 0.005996 -0.078628 0.669405 -0.104004 0.001555 -0.000163 12 H -0.008399 0.377237 -0.013167 0.002477 -0.001134 -0.000050 13 H -0.008399 0.377237 -0.013167 0.002477 -0.001134 -0.000050 14 H 0.375286 -0.008536 -0.000800 0.001779 -0.011571 0.002837 15 H 0.375286 -0.008536 -0.000800 0.001779 -0.011571 0.002837 7 8 9 10 11 12 1 C 0.008830 -0.000324 -0.000324 -0.000853 0.005996 -0.008399 2 C 0.002600 -0.000105 -0.000105 0.003815 -0.078628 0.377237 3 C -0.050999 0.004020 0.004020 -0.016149 0.669405 -0.013167 4 N 0.252363 -0.034109 -0.034109 -0.035239 -0.104004 0.002477 5 C -0.046208 -0.006387 -0.006387 0.007906 0.001555 -0.001134 6 O 0.014362 0.002089 0.002089 0.000960 -0.000163 -0.000050 7 C 4.873059 0.410556 0.410556 0.407294 -0.010151 -0.000108 8 H 0.410556 0.530174 -0.027277 -0.021233 0.000410 -0.000018 9 H 0.410556 -0.027277 0.530174 -0.021233 0.000410 0.000069 10 H 0.407294 -0.021233 -0.021233 0.489410 0.019570 -0.000078 11 O -0.010151 0.000410 0.000410 0.019570 7.841543 0.002936 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002936 0.528199 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002936 -0.013929 14 H -0.000086 0.000114 -0.000069 0.000028 -0.000057 0.000929 15 H -0.000086 -0.000069 0.000114 0.000028 -0.000057 -0.007738 13 14 15 1 C -0.008399 0.375286 0.375286 2 C 0.377237 -0.008536 -0.008536 3 C -0.013167 -0.000800 -0.000800 4 N 0.002477 0.001779 0.001779 5 C -0.001134 -0.011571 -0.011571 6 O -0.000050 0.002837 0.002837 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000078 0.000028 0.000028 11 O 0.002936 -0.000057 -0.000057 12 H -0.013929 0.000929 -0.007738 13 H 0.528199 -0.007738 0.000929 14 H -0.007738 0.530204 -0.014435 15 H 0.000929 -0.014435 0.530204 Mulliken charges: 1 1 C -0.163356 2 C -0.167070 3 C 0.210993 4 N -0.098171 5 C 0.207365 6 O -0.346004 7 C -0.271875 8 H 0.142092 9 H 0.142092 10 H 0.165850 11 O -0.351700 12 H 0.132777 13 H 0.132777 14 H 0.132115 15 H 0.132115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100874 2 C 0.098484 3 C 0.210993 4 N -0.098171 5 C 0.207365 6 O -0.346004 7 C 0.178159 11 O -0.351700 APT charges: 1 1 C -0.056695 2 C -0.049730 3 C 1.124008 4 N -0.938572 5 C 1.115079 6 O -0.798246 7 C 0.266905 8 H 0.000867 9 H 0.000867 10 H 0.054643 11 O -0.810196 12 H 0.022723 13 H 0.022723 14 H 0.022811 15 H 0.022811 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011072 2 C -0.004283 3 C 1.124008 4 N -0.938572 5 C 1.115079 6 O -0.798246 7 C 0.323282 11 O -0.810196 Electronic spatial extent (au): = 870.7672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0274 Y= -1.6157 Z= 0.0000 Tot= 1.6159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8557 ZZ= -44.0659 XY= -0.0584 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8796 ZZ= 4.6694 XY= -0.0584 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5847 YYY= 5.8364 ZZZ= -0.0000 XYY= -0.2022 XXY= -8.2195 XXZ= 0.0000 XZZ= 0.7122 YZZ= -1.1982 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5403 YYYY= -469.4404 ZZZZ= -60.1145 XXXY= -2.9543 XXXZ= 0.0000 YYYX= -1.3586 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.9187 XXZZ= -96.1766 YYZZ= -83.7716 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5755 N-N= 3.783963386245D+02 E-N=-1.691761468552D+03 KE= 3.982469572605D+02 Exact polarizability: 80.627 0.656 73.322 -0.000 -0.000 47.957 Approx polarizability: 92.076 0.608 72.697 -0.000 -0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261419 -0.000189794 -0.000000000 2 6 -0.000257738 0.000187640 0.000000000 3 6 0.000178675 0.000057417 0.000000000 4 7 0.000213984 0.000002023 0.000000000 5 6 0.000174890 -0.000056650 -0.000000000 6 8 0.000068958 0.000376343 0.000000000 7 6 -0.000012029 0.000003618 -0.000000000 8 1 -0.000009004 0.000010555 0.000000498 9 1 -0.000009004 0.000010555 -0.000000498 10 1 -0.000007527 -0.000020238 -0.000000000 11 8 0.000076819 -0.000382160 -0.000000000 12 1 -0.000038945 0.000031661 0.000000117 13 1 -0.000038945 0.000031661 -0.000000117 14 1 -0.000039358 -0.000031316 -0.000000272 15 1 -0.000039358 -0.000031316 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382160 RMS 0.000118346 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039892760 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969065174 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 -0.000040 Rot= 1.000000 -0.000028 0.000008 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014763684 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32478437D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24146 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09789 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39846 Alpha virt. eigenvalues -- 0.39913 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50017 0.50227 0.50959 Alpha virt. eigenvalues -- 0.53033 0.53042 0.54278 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58395 0.60547 0.61655 0.62997 0.63995 Alpha virt. eigenvalues -- 0.64202 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86085 0.88366 0.90040 0.93992 0.94075 Alpha virt. eigenvalues -- 0.95909 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27718 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64767 1.64848 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73211 1.74417 1.75038 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89207 1.89625 1.92078 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01632 2.02553 2.04944 Alpha virt. eigenvalues -- 2.08535 2.09563 2.11237 2.14300 2.14416 Alpha virt. eigenvalues -- 2.20749 2.26214 2.28280 2.29420 2.30212 Alpha virt. eigenvalues -- 2.30438 2.35805 2.36151 2.40531 2.40648 Alpha virt. eigenvalues -- 2.43201 2.46504 2.48226 2.49564 2.50476 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56837 2.57673 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66256 2.68931 2.70462 2.72333 Alpha virt. eigenvalues -- 2.78486 2.80538 2.80642 2.88150 2.89754 Alpha virt. eigenvalues -- 2.91121 2.94539 2.95292 2.97297 2.97808 Alpha virt. eigenvalues -- 3.00359 3.03631 3.03899 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14593 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23288 3.23454 3.24659 3.27195 3.29188 Alpha virt. eigenvalues -- 3.29779 3.30311 3.31876 3.32122 3.33631 Alpha virt. eigenvalues -- 3.37079 3.39051 3.41930 3.42538 3.43008 Alpha virt. eigenvalues -- 3.46955 3.48640 3.50964 3.52377 3.58072 Alpha virt. eigenvalues -- 3.59451 3.59765 3.61994 3.62036 3.67366 Alpha virt. eigenvalues -- 3.69366 3.71521 3.73503 3.86462 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92726 3.93380 3.99180 3.99875 Alpha virt. eigenvalues -- 4.08266 4.13091 4.15429 4.17167 4.21469 Alpha virt. eigenvalues -- 4.25295 4.26092 4.30773 4.31700 4.34114 Alpha virt. eigenvalues -- 4.37592 4.42638 4.47416 4.52554 4.54224 Alpha virt. eigenvalues -- 4.63301 4.67397 4.82361 4.86544 4.90607 Alpha virt. eigenvalues -- 4.90701 4.91532 5.04586 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33701 5.33846 Alpha virt. eigenvalues -- 5.34798 5.38577 5.41357 5.64665 5.70500 Alpha virt. eigenvalues -- 5.74391 5.78337 5.80404 5.81635 5.95235 Alpha virt. eigenvalues -- 6.12361 6.26630 6.27670 6.45228 6.45964 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63450 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98624 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53679 22.55764 22.65971 Alpha virt. eigenvalues -- 23.29454 23.65151 32.94783 44.03434 44.04074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249626 0.063813 0.003702 -0.090234 0.265943 -0.076417 2 C 0.063813 5.264746 0.265232 -0.116694 0.020110 0.005008 3 C 0.003702 0.265232 4.649389 0.346251 -0.059479 0.001648 4 N -0.090234 -0.116694 0.346251 6.709099 0.309117 -0.113031 5 C 0.265943 0.020110 -0.059479 0.309117 4.659381 0.672307 6 O -0.076417 0.005008 0.001648 -0.113031 0.672307 7.831511 7 C 0.008853 0.002564 -0.051083 0.252415 -0.046152 0.014404 8 H -0.000355 -0.000083 0.003967 -0.034133 -0.006345 0.002092 9 H -0.000296 -0.000125 0.004084 -0.034075 -0.006395 0.002078 10 H -0.000859 0.003833 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079015 0.669568 -0.103825 0.001544 -0.000163 12 H -0.008264 0.377092 -0.013121 0.002464 -0.001223 -0.000049 13 H -0.008558 0.377531 -0.013277 0.002492 -0.001037 -0.000049 14 H 0.375078 -0.008398 -0.000881 0.001792 -0.011527 0.002832 15 H 0.375367 -0.008666 -0.000720 0.001765 -0.011566 0.002835 7 8 9 10 11 12 1 C 0.008853 -0.000355 -0.000296 -0.000859 0.006082 -0.008264 2 C 0.002564 -0.000083 -0.000125 0.003833 -0.079015 0.377092 3 C -0.051083 0.003967 0.004084 -0.016162 0.669568 -0.013121 4 N 0.252415 -0.034133 -0.034075 -0.035263 -0.103825 0.002464 5 C -0.046152 -0.006345 -0.006395 0.007894 0.001544 -0.001223 6 O 0.014404 0.002092 0.002078 0.000962 -0.000163 -0.000049 7 C 4.873073 0.410590 0.410478 0.407300 -0.010206 -0.000108 8 H 0.410590 0.530177 -0.027268 -0.021253 0.000414 -0.000019 9 H 0.410478 -0.027268 0.530168 -0.021223 0.000409 0.000070 10 H 0.407300 -0.021253 -0.021223 0.489452 0.019583 -0.000078 11 O -0.010206 0.000414 0.000409 0.019583 7.841565 0.002932 12 H -0.000108 -0.000019 0.000070 -0.000078 0.002932 0.528460 13 H -0.000107 0.000068 -0.000018 -0.000078 0.002949 -0.013924 14 H -0.000084 0.000114 -0.000069 0.000028 -0.000059 0.000943 15 H -0.000088 -0.000068 0.000112 0.000028 -0.000057 -0.007764 13 14 15 1 C -0.008558 0.375078 0.375367 2 C 0.377531 -0.008398 -0.008666 3 C -0.013277 -0.000881 -0.000720 4 N 0.002492 0.001792 0.001765 5 C -0.001037 -0.011527 -0.011566 6 O -0.000049 0.002832 0.002835 7 C -0.000107 -0.000084 -0.000088 8 H 0.000068 0.000114 -0.000068 9 H -0.000018 -0.000069 0.000112 10 H -0.000078 0.000028 0.000028 11 O 0.002949 -0.000059 -0.000057 12 H -0.013924 0.000943 -0.007764 13 H 0.527834 -0.007712 0.000915 14 H -0.007712 0.530329 -0.014438 15 H 0.000915 -0.014438 0.530169 Mulliken charges: 1 1 C -0.163482 2 C -0.166947 3 C 0.210883 4 N -0.098139 5 C 0.207428 6 O -0.345967 7 C -0.271849 8 H 0.142100 9 H 0.142069 10 H 0.165835 11 O -0.351719 12 H 0.132589 13 H 0.132971 14 H 0.132051 15 H 0.132177 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098613 3 C 0.210883 4 N -0.098139 5 C 0.207428 6 O -0.345967 7 C 0.178155 11 O -0.351719 APT charges: 1 1 C -0.056493 2 C -0.049930 3 C 1.123800 4 N -0.938544 5 C 1.115229 6 O -0.798203 7 C 0.266927 8 H 0.000814 9 H 0.000903 10 H 0.054658 11 O -0.810238 12 H 0.022595 13 H 0.022992 14 H 0.022672 15 H 0.022817 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004343 3 C 1.123800 4 N -0.938544 5 C 1.115229 6 O -0.798203 7 C 0.323302 11 O -0.810238 Electronic spatial extent (au): = 870.7654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0013 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= -0.0081 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0081 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5801 YYY= 5.8352 ZZZ= -0.0048 XYY= -0.2030 XXY= -8.2207 XXZ= 0.0049 XZZ= 0.7100 YZZ= -1.1973 YYZ= 0.0045 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5317 YYYY= -469.4443 ZZZZ= -60.1147 XXXY= -3.0643 XXXZ= -0.0092 YYYX= -1.4628 YYYZ= -0.0322 ZZZX= 0.0153 ZZZY= 0.0168 XXYY= -166.9232 XXZZ= -96.1766 YYZZ= -83.7681 XXYZ= -0.0039 YYXZ= -0.0284 ZZXY= 1.5467 N-N= 3.783969065174D+02 E-N=-1.691762559418D+03 KE= 3.982469498285D+02 Exact polarizability: 80.626 0.678 73.324 0.013 -0.003 47.958 Approx polarizability: 92.075 0.646 72.699 0.028 -0.006 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000157 -0.000000963 0.000079575 2 6 -0.000002611 -0.000002269 -0.000148900 3 6 -0.000003315 0.000002135 -0.000543338 4 7 -0.000000077 -0.000000641 0.000135783 5 6 0.000000352 0.000000244 0.000266913 6 8 -0.000000374 -0.000001031 -0.000149046 7 6 0.000000697 -0.000000253 -0.000001616 8 1 -0.000000056 0.000007302 -0.000003067 9 1 0.000001512 -0.000007730 -0.000003022 10 1 0.000000716 0.000000413 -0.000002343 11 8 0.000003323 -0.000000751 0.000298421 12 1 -0.000010438 -0.000078641 0.000041805 13 1 0.000011781 0.000082431 0.000034351 14 1 -0.000011870 -0.000026963 -0.000003048 15 1 0.000010204 0.000026717 -0.000002468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543338 RMS 0.000109819 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039892758 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969065173 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000000 0.000040 Rot= 1.000000 0.000028 -0.000008 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014763684 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32478437D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24146 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09789 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39846 Alpha virt. eigenvalues -- 0.39913 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50017 0.50227 0.50959 Alpha virt. eigenvalues -- 0.53033 0.53042 0.54278 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58395 0.60547 0.61655 0.62997 0.63995 Alpha virt. eigenvalues -- 0.64202 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86085 0.88366 0.90040 0.93992 0.94075 Alpha virt. eigenvalues -- 0.95909 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27718 1.29325 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64767 1.64848 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73211 1.74417 1.75038 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89207 1.89625 1.92078 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01632 2.02553 2.04944 Alpha virt. eigenvalues -- 2.08535 2.09563 2.11237 2.14300 2.14416 Alpha virt. eigenvalues -- 2.20749 2.26214 2.28280 2.29420 2.30212 Alpha virt. eigenvalues -- 2.30438 2.35805 2.36151 2.40531 2.40648 Alpha virt. eigenvalues -- 2.43201 2.46504 2.48226 2.49564 2.50476 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56837 2.57673 2.61297 Alpha virt. eigenvalues -- 2.65887 2.66256 2.68931 2.70462 2.72333 Alpha virt. eigenvalues -- 2.78486 2.80538 2.80642 2.88150 2.89754 Alpha virt. eigenvalues -- 2.91121 2.94539 2.95292 2.97297 2.97808 Alpha virt. eigenvalues -- 3.00359 3.03631 3.03899 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14593 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23288 3.23454 3.24659 3.27195 3.29188 Alpha virt. eigenvalues -- 3.29779 3.30311 3.31876 3.32122 3.33631 Alpha virt. eigenvalues -- 3.37079 3.39051 3.41930 3.42538 3.43008 Alpha virt. eigenvalues -- 3.46955 3.48640 3.50964 3.52377 3.58072 Alpha virt. eigenvalues -- 3.59451 3.59765 3.61994 3.62036 3.67366 Alpha virt. eigenvalues -- 3.69366 3.71521 3.73503 3.86462 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92726 3.93380 3.99180 3.99875 Alpha virt. eigenvalues -- 4.08266 4.13091 4.15429 4.17167 4.21469 Alpha virt. eigenvalues -- 4.25295 4.26092 4.30773 4.31700 4.34114 Alpha virt. eigenvalues -- 4.37592 4.42638 4.47416 4.52554 4.54224 Alpha virt. eigenvalues -- 4.63301 4.67397 4.82361 4.86544 4.90607 Alpha virt. eigenvalues -- 4.90701 4.91532 5.04586 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33701 5.33846 Alpha virt. eigenvalues -- 5.34798 5.38577 5.41357 5.64665 5.70500 Alpha virt. eigenvalues -- 5.74391 5.78337 5.80404 5.81635 5.95235 Alpha virt. eigenvalues -- 6.12361 6.26630 6.27670 6.45228 6.45964 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63450 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98624 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53679 22.55764 22.65971 Alpha virt. eigenvalues -- 23.29454 23.65151 32.94783 44.03434 44.04074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249626 0.063813 0.003702 -0.090234 0.265943 -0.076417 2 C 0.063813 5.264746 0.265232 -0.116694 0.020110 0.005008 3 C 0.003702 0.265232 4.649389 0.346251 -0.059479 0.001648 4 N -0.090234 -0.116694 0.346251 6.709099 0.309117 -0.113031 5 C 0.265943 0.020110 -0.059479 0.309117 4.659381 0.672307 6 O -0.076417 0.005008 0.001648 -0.113031 0.672307 7.831511 7 C 0.008853 0.002564 -0.051083 0.252415 -0.046152 0.014404 8 H -0.000296 -0.000125 0.004084 -0.034075 -0.006395 0.002078 9 H -0.000355 -0.000083 0.003967 -0.034133 -0.006345 0.002092 10 H -0.000859 0.003833 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079015 0.669568 -0.103825 0.001544 -0.000163 12 H -0.008558 0.377531 -0.013277 0.002492 -0.001037 -0.000049 13 H -0.008264 0.377092 -0.013121 0.002464 -0.001223 -0.000049 14 H 0.375367 -0.008666 -0.000720 0.001765 -0.011566 0.002835 15 H 0.375078 -0.008398 -0.000881 0.001792 -0.011527 0.002832 7 8 9 10 11 12 1 C 0.008853 -0.000296 -0.000355 -0.000859 0.006082 -0.008558 2 C 0.002564 -0.000125 -0.000083 0.003833 -0.079015 0.377531 3 C -0.051083 0.004084 0.003967 -0.016162 0.669568 -0.013277 4 N 0.252415 -0.034075 -0.034133 -0.035263 -0.103825 0.002492 5 C -0.046152 -0.006395 -0.006345 0.007894 0.001544 -0.001037 6 O 0.014404 0.002078 0.002092 0.000962 -0.000163 -0.000049 7 C 4.873073 0.410478 0.410590 0.407300 -0.010206 -0.000107 8 H 0.410478 0.530168 -0.027268 -0.021223 0.000409 -0.000018 9 H 0.410590 -0.027268 0.530177 -0.021253 0.000414 0.000068 10 H 0.407300 -0.021223 -0.021253 0.489452 0.019583 -0.000078 11 O -0.010206 0.000409 0.000414 0.019583 7.841565 0.002949 12 H -0.000107 -0.000018 0.000068 -0.000078 0.002949 0.527834 13 H -0.000108 0.000070 -0.000019 -0.000078 0.002932 -0.013924 14 H -0.000088 0.000112 -0.000068 0.000028 -0.000057 0.000915 15 H -0.000084 -0.000069 0.000114 0.000028 -0.000059 -0.007712 13 14 15 1 C -0.008264 0.375367 0.375078 2 C 0.377092 -0.008666 -0.008398 3 C -0.013121 -0.000720 -0.000881 4 N 0.002464 0.001765 0.001792 5 C -0.001223 -0.011566 -0.011527 6 O -0.000049 0.002835 0.002832 7 C -0.000108 -0.000088 -0.000084 8 H 0.000070 0.000112 -0.000069 9 H -0.000019 -0.000068 0.000114 10 H -0.000078 0.000028 0.000028 11 O 0.002932 -0.000057 -0.000059 12 H -0.013924 0.000915 -0.007712 13 H 0.528460 -0.007764 0.000943 14 H -0.007764 0.530169 -0.014438 15 H 0.000943 -0.014438 0.530329 Mulliken charges: 1 1 C -0.163482 2 C -0.166947 3 C 0.210883 4 N -0.098139 5 C 0.207428 6 O -0.345967 7 C -0.271849 8 H 0.142069 9 H 0.142100 10 H 0.165835 11 O -0.351719 12 H 0.132971 13 H 0.132589 14 H 0.132177 15 H 0.132051 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098613 3 C 0.210883 4 N -0.098139 5 C 0.207428 6 O -0.345967 7 C 0.178155 11 O -0.351719 APT charges: 1 1 C -0.056493 2 C -0.049930 3 C 1.123800 4 N -0.938544 5 C 1.115229 6 O -0.798203 7 C 0.266927 8 H 0.000903 9 H 0.000814 10 H 0.054658 11 O -0.810238 12 H 0.022992 13 H 0.022595 14 H 0.022817 15 H 0.022672 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004343 3 C 1.123800 4 N -0.938544 5 C 1.115229 6 O -0.798203 7 C 0.323302 11 O -0.810238 Electronic spatial extent (au): = 870.7654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0013 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= 0.0081 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0081 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5801 YYY= 5.8352 ZZZ= 0.0048 XYY= -0.2030 XXY= -8.2207 XXZ= -0.0049 XZZ= 0.7100 YZZ= -1.1973 YYZ= -0.0045 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5317 YYYY= -469.4443 ZZZZ= -60.1147 XXXY= -3.0643 XXXZ= 0.0092 YYYX= -1.4628 YYYZ= 0.0322 ZZZX= -0.0153 ZZZY= -0.0168 XXYY= -166.9232 XXZZ= -96.1766 YYZZ= -83.7681 XXYZ= 0.0039 YYXZ= 0.0284 ZZXY= 1.5467 N-N= 3.783969065173D+02 E-N=-1.691762559418D+03 KE= 3.982469498284D+02 Exact polarizability: 80.626 0.678 73.324 -0.013 0.003 47.958 Approx polarizability: 92.075 0.646 72.699 -0.028 0.006 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000157 -0.000000963 -0.000079575 2 6 -0.000002611 -0.000002269 0.000148900 3 6 -0.000003315 0.000002135 0.000543338 4 7 -0.000000077 -0.000000641 -0.000135783 5 6 0.000000352 0.000000244 -0.000266913 6 8 -0.000000374 -0.000001031 0.000149046 7 6 0.000000697 -0.000000253 0.000001616 8 1 0.000001512 -0.000007730 0.000003022 9 1 -0.000000056 0.000007302 0.000003067 10 1 0.000000716 0.000000413 0.000002343 11 8 0.000003323 -0.000000751 -0.000298421 12 1 0.000011781 0.000082431 -0.000034351 13 1 -0.000010438 -0.000078641 -0.000041805 14 1 0.000010204 0.000026717 0.000002468 15 1 -0.000011870 -0.000026963 0.000003048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543338 RMS 0.000109819 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039831470 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969003902 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 -0.000000 0.000082 Rot= 1.000000 0.000063 0.000004 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014763646 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32479026D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.96D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09789 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18184 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39846 Alpha virt. eigenvalues -- 0.39913 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49330 0.50017 0.50227 0.50959 Alpha virt. eigenvalues -- 0.53032 0.53043 0.54270 0.54412 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76907 0.79791 0.81156 0.82867 Alpha virt. eigenvalues -- 0.86085 0.88368 0.90040 0.93992 0.94075 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11550 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27718 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47650 1.50563 1.51764 1.56391 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62678 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64821 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75035 1.77184 1.79562 Alpha virt. eigenvalues -- 1.83767 1.84659 1.89208 1.89625 1.92079 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01633 2.02552 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09563 2.11238 2.14301 2.14415 Alpha virt. eigenvalues -- 2.20748 2.26215 2.28287 2.29393 2.30227 Alpha virt. eigenvalues -- 2.30441 2.35803 2.36152 2.40530 2.40648 Alpha virt. eigenvalues -- 2.43202 2.46504 2.48226 2.49562 2.50474 Alpha virt. eigenvalues -- 2.52169 2.56101 2.56837 2.57674 2.61296 Alpha virt. eigenvalues -- 2.65887 2.66256 2.68931 2.70461 2.72333 Alpha virt. eigenvalues -- 2.78487 2.80529 2.80651 2.88151 2.89755 Alpha virt. eigenvalues -- 2.91121 2.94537 2.95291 2.97298 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03610 3.03916 3.04533 3.05679 Alpha virt. eigenvalues -- 3.10668 3.12884 3.14593 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23450 3.24662 3.27194 3.29184 Alpha virt. eigenvalues -- 3.29784 3.30308 3.31886 3.32116 3.33630 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42538 3.43008 Alpha virt. eigenvalues -- 3.46956 3.48639 3.50964 3.52376 3.58071 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61992 3.62040 3.67365 Alpha virt. eigenvalues -- 3.69363 3.71521 3.73504 3.86460 3.87427 Alpha virt. eigenvalues -- 3.90369 3.92727 3.93380 3.99181 3.99877 Alpha virt. eigenvalues -- 4.08265 4.13090 4.15429 4.17170 4.21469 Alpha virt. eigenvalues -- 4.25294 4.26093 4.30773 4.31702 4.34111 Alpha virt. eigenvalues -- 4.37592 4.42637 4.47417 4.52556 4.54224 Alpha virt. eigenvalues -- 4.63300 4.67397 4.82360 4.86546 4.90597 Alpha virt. eigenvalues -- 4.90712 4.91531 5.04586 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33708 5.33839 Alpha virt. eigenvalues -- 5.34798 5.38577 5.41357 5.64665 5.70502 Alpha virt. eigenvalues -- 5.74388 5.78338 5.80403 5.81636 5.95236 Alpha virt. eigenvalues -- 6.12360 6.26629 6.27671 6.45228 6.45964 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63450 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98624 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53679 22.55764 22.65971 Alpha virt. eigenvalues -- 23.29455 23.65151 32.94782 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249616 0.063822 0.003699 -0.090226 0.265948 -0.076417 2 C 0.063822 5.264736 0.265232 -0.116700 0.020106 0.005008 3 C 0.003699 0.265232 4.649388 0.346255 -0.059477 0.001648 4 N -0.090226 -0.116700 0.346255 6.709102 0.309110 -0.113032 5 C 0.265948 0.020106 -0.059477 0.309110 4.659383 0.672306 6 O -0.076417 0.005008 0.001648 -0.113032 0.672306 7.831514 7 C 0.008852 0.002565 -0.051083 0.252414 -0.046152 0.014403 8 H -0.000359 -0.000095 0.004049 -0.034091 -0.006322 0.002093 9 H -0.000291 -0.000113 0.004002 -0.034116 -0.006418 0.002077 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079014 0.669569 -0.103824 0.001545 -0.000163 12 H -0.008333 0.377295 -0.013241 0.002512 -0.001167 -0.000050 13 H -0.008488 0.377328 -0.013156 0.002445 -0.001092 -0.000048 14 H 0.375035 -0.008453 -0.000855 0.001740 -0.011437 0.002822 15 H 0.375410 -0.008611 -0.000747 0.001816 -0.011657 0.002845 7 8 9 10 11 12 1 C 0.008852 -0.000359 -0.000291 -0.000859 0.006082 -0.008333 2 C 0.002565 -0.000095 -0.000113 0.003834 -0.079014 0.377295 3 C -0.051083 0.004049 0.004002 -0.016162 0.669569 -0.013241 4 N 0.252414 -0.034091 -0.034116 -0.035263 -0.103824 0.002512 5 C -0.046152 -0.006322 -0.006418 0.007894 0.001545 -0.001167 6 O 0.014403 0.002093 0.002077 0.000962 -0.000163 -0.000050 7 C 4.873072 0.410496 0.410573 0.407301 -0.010206 -0.000106 8 H 0.410496 0.530115 -0.027267 -0.021237 0.000406 -0.000018 9 H 0.410573 -0.027267 0.530230 -0.021239 0.000417 0.000069 10 H 0.407301 -0.021237 -0.021239 0.489452 0.019582 -0.000078 11 O -0.010206 0.000406 0.000417 0.019582 7.841559 0.002945 12 H -0.000106 -0.000018 0.000069 -0.000078 0.002945 0.527986 13 H -0.000109 0.000069 -0.000018 -0.000079 0.002936 -0.013924 14 H -0.000086 0.000114 -0.000069 0.000029 -0.000058 0.000935 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000059 -0.007683 13 14 15 1 C -0.008488 0.375035 0.375410 2 C 0.377328 -0.008453 -0.008611 3 C -0.013156 -0.000855 -0.000747 4 N 0.002445 0.001740 0.001816 5 C -0.001092 -0.011437 -0.011657 6 O -0.000048 0.002822 0.002845 7 C -0.000109 -0.000086 -0.000086 8 H 0.000069 0.000114 -0.000068 9 H -0.000018 -0.000069 0.000113 10 H -0.000079 0.000029 0.000028 11 O 0.002936 -0.000058 -0.000059 12 H -0.013924 0.000935 -0.007683 13 H 0.528307 -0.007793 0.000923 14 H -0.007793 0.530595 -0.014439 15 H 0.000923 -0.014439 0.529904 Mulliken charges: 1 1 C -0.163489 2 C -0.166940 3 C 0.210878 4 N -0.098140 5 C 0.207431 6 O -0.345968 7 C -0.271849 8 H 0.142116 9 H 0.142053 10 H 0.165835 11 O -0.351717 12 H 0.132860 13 H 0.132699 14 H 0.131920 15 H 0.132311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100742 2 C 0.098619 3 C 0.210878 4 N -0.098140 5 C 0.207431 6 O -0.345968 7 C 0.178155 11 O -0.351717 APT charges: 1 1 C -0.056488 2 C -0.049935 3 C 1.123806 4 N -0.938543 5 C 1.115225 6 O -0.798200 7 C 0.266928 8 H 0.000896 9 H 0.000821 10 H 0.054657 11 O -0.810242 12 H 0.022872 13 H 0.022716 14 H 0.022540 15 H 0.022946 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011002 2 C -0.004346 3 C 1.123806 4 N -0.938543 5 C 1.115225 6 O -0.798200 7 C 0.323302 11 O -0.810242 Electronic spatial extent (au): = 870.7654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0029 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= -0.0033 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0033 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8352 ZZZ= 0.0103 XYY= -0.2029 XXY= -8.2207 XXZ= -0.0099 XZZ= 0.7100 YZZ= -1.1973 YYZ= -0.0121 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5316 YYYY= -469.4443 ZZZZ= -60.1147 XXXY= -3.0641 XXXZ= -0.0023 YYYX= -1.4631 YYYZ= 0.0665 ZZZX= 0.0063 ZZZY= -0.0384 XXYY= -166.9232 XXZZ= -96.1766 YYZZ= -83.7682 XXYZ= 0.0083 YYXZ= -0.0071 ZZXY= 1.5468 N-N= 3.783969003902D+02 E-N=-1.691762544199D+03 KE= 3.982469455900D+02 Exact polarizability: 80.626 0.678 73.324 0.006 0.009 47.958 Approx polarizability: 92.075 0.646 72.699 0.013 0.015 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003028 -0.000004614 0.000133287 2 6 -0.000001131 -0.000000113 0.000027367 3 6 -0.000000073 0.000000711 0.000116531 4 7 0.000000512 -0.000001221 -0.000311632 5 6 0.000002907 0.000001584 0.000490050 6 8 -0.000002475 -0.000001917 -0.000265642 7 6 0.000000872 -0.000000111 -0.000000349 8 1 0.000000644 -0.000020831 0.000008525 9 1 0.000000602 0.000020277 0.000008978 10 1 0.000000713 0.000000397 0.000009264 11 8 -0.000000115 0.000000616 -0.000059276 12 1 0.000024310 0.000035731 -0.000028624 13 1 -0.000025003 -0.000034363 -0.000030994 14 1 0.000021899 -0.000083116 -0.000053025 15 1 -0.000026689 0.000086971 -0.000044460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490050 RMS 0.000102251 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039831477 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969003910 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 -0.000082 Rot= 1.000000 -0.000063 -0.000004 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014763646 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32479026D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.96D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09789 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18184 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39846 Alpha virt. eigenvalues -- 0.39913 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49330 0.50017 0.50227 0.50959 Alpha virt. eigenvalues -- 0.53032 0.53043 0.54270 0.54412 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76907 0.79791 0.81156 0.82867 Alpha virt. eigenvalues -- 0.86085 0.88368 0.90040 0.93992 0.94075 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11550 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27718 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47650 1.50563 1.51764 1.56391 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62678 Alpha virt. eigenvalues -- 1.63116 1.64794 1.64821 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75035 1.77184 1.79562 Alpha virt. eigenvalues -- 1.83767 1.84659 1.89208 1.89625 1.92079 Alpha virt. eigenvalues -- 1.95417 1.99039 2.01633 2.02552 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09563 2.11238 2.14301 2.14415 Alpha virt. eigenvalues -- 2.20748 2.26215 2.28287 2.29393 2.30227 Alpha virt. eigenvalues -- 2.30441 2.35803 2.36152 2.40530 2.40648 Alpha virt. eigenvalues -- 2.43202 2.46504 2.48226 2.49562 2.50474 Alpha virt. eigenvalues -- 2.52169 2.56101 2.56837 2.57674 2.61296 Alpha virt. eigenvalues -- 2.65887 2.66256 2.68931 2.70461 2.72333 Alpha virt. eigenvalues -- 2.78487 2.80529 2.80651 2.88151 2.89755 Alpha virt. eigenvalues -- 2.91121 2.94537 2.95291 2.97298 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03610 3.03916 3.04533 3.05679 Alpha virt. eigenvalues -- 3.10668 3.12884 3.14593 3.15118 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23450 3.24662 3.27194 3.29184 Alpha virt. eigenvalues -- 3.29784 3.30308 3.31886 3.32116 3.33630 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41929 3.42538 3.43008 Alpha virt. eigenvalues -- 3.46956 3.48639 3.50964 3.52376 3.58071 Alpha virt. eigenvalues -- 3.59456 3.59762 3.61992 3.62040 3.67365 Alpha virt. eigenvalues -- 3.69363 3.71521 3.73504 3.86460 3.87427 Alpha virt. eigenvalues -- 3.90369 3.92727 3.93380 3.99181 3.99877 Alpha virt. eigenvalues -- 4.08265 4.13090 4.15429 4.17170 4.21469 Alpha virt. eigenvalues -- 4.25294 4.26093 4.30773 4.31702 4.34111 Alpha virt. eigenvalues -- 4.37592 4.42637 4.47417 4.52556 4.54224 Alpha virt. eigenvalues -- 4.63300 4.67397 4.82360 4.86546 4.90597 Alpha virt. eigenvalues -- 4.90712 4.91531 5.04586 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33708 5.33839 Alpha virt. eigenvalues -- 5.34798 5.38577 5.41357 5.64665 5.70502 Alpha virt. eigenvalues -- 5.74388 5.78338 5.80403 5.81636 5.95236 Alpha virt. eigenvalues -- 6.12360 6.26629 6.27671 6.45228 6.45964 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63450 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98624 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53679 22.55764 22.65971 Alpha virt. eigenvalues -- 23.29455 23.65151 32.94782 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249616 0.063822 0.003699 -0.090226 0.265948 -0.076417 2 C 0.063822 5.264736 0.265232 -0.116700 0.020106 0.005008 3 C 0.003699 0.265232 4.649388 0.346255 -0.059477 0.001648 4 N -0.090226 -0.116700 0.346255 6.709102 0.309110 -0.113032 5 C 0.265948 0.020106 -0.059477 0.309110 4.659383 0.672306 6 O -0.076417 0.005008 0.001648 -0.113032 0.672306 7.831514 7 C 0.008852 0.002565 -0.051083 0.252414 -0.046152 0.014403 8 H -0.000291 -0.000113 0.004002 -0.034116 -0.006418 0.002077 9 H -0.000359 -0.000095 0.004049 -0.034091 -0.006322 0.002093 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079014 0.669569 -0.103824 0.001545 -0.000163 12 H -0.008488 0.377328 -0.013156 0.002445 -0.001092 -0.000048 13 H -0.008333 0.377295 -0.013241 0.002512 -0.001167 -0.000050 14 H 0.375410 -0.008611 -0.000747 0.001816 -0.011657 0.002845 15 H 0.375035 -0.008453 -0.000855 0.001740 -0.011437 0.002822 7 8 9 10 11 12 1 C 0.008852 -0.000291 -0.000359 -0.000859 0.006082 -0.008488 2 C 0.002565 -0.000113 -0.000095 0.003834 -0.079014 0.377328 3 C -0.051083 0.004002 0.004049 -0.016162 0.669569 -0.013156 4 N 0.252414 -0.034116 -0.034091 -0.035263 -0.103824 0.002445 5 C -0.046152 -0.006418 -0.006322 0.007894 0.001545 -0.001092 6 O 0.014403 0.002077 0.002093 0.000962 -0.000163 -0.000048 7 C 4.873072 0.410573 0.410496 0.407301 -0.010206 -0.000109 8 H 0.410573 0.530230 -0.027267 -0.021239 0.000417 -0.000018 9 H 0.410496 -0.027267 0.530115 -0.021237 0.000406 0.000069 10 H 0.407301 -0.021239 -0.021237 0.489452 0.019582 -0.000079 11 O -0.010206 0.000417 0.000406 0.019582 7.841559 0.002936 12 H -0.000109 -0.000018 0.000069 -0.000079 0.002936 0.528307 13 H -0.000106 0.000069 -0.000018 -0.000078 0.002945 -0.013924 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000059 0.000923 15 H -0.000086 -0.000069 0.000114 0.000029 -0.000058 -0.007793 13 14 15 1 C -0.008333 0.375410 0.375035 2 C 0.377295 -0.008611 -0.008453 3 C -0.013241 -0.000747 -0.000855 4 N 0.002512 0.001816 0.001740 5 C -0.001167 -0.011657 -0.011437 6 O -0.000050 0.002845 0.002822 7 C -0.000106 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000069 9 H -0.000018 -0.000068 0.000114 10 H -0.000078 0.000028 0.000029 11 O 0.002945 -0.000059 -0.000058 12 H -0.013924 0.000923 -0.007793 13 H 0.527986 -0.007683 0.000935 14 H -0.007683 0.529904 -0.014439 15 H 0.000935 -0.014439 0.530595 Mulliken charges: 1 1 C -0.163489 2 C -0.166940 3 C 0.210878 4 N -0.098140 5 C 0.207431 6 O -0.345968 7 C -0.271849 8 H 0.142053 9 H 0.142116 10 H 0.165835 11 O -0.351717 12 H 0.132699 13 H 0.132860 14 H 0.132311 15 H 0.131920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100742 2 C 0.098619 3 C 0.210878 4 N -0.098140 5 C 0.207431 6 O -0.345968 7 C 0.178155 11 O -0.351717 APT charges: 1 1 C -0.056488 2 C -0.049935 3 C 1.123806 4 N -0.938543 5 C 1.115225 6 O -0.798200 7 C 0.266928 8 H 0.000821 9 H 0.000896 10 H 0.054657 11 O -0.810242 12 H 0.022716 13 H 0.022872 14 H 0.022946 15 H 0.022540 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011002 2 C -0.004346 3 C 1.123806 4 N -0.938543 5 C 1.115225 6 O -0.798200 7 C 0.323302 11 O -0.810242 Electronic spatial extent (au): = 870.7654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0029 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= 0.0033 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0033 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8352 ZZZ= -0.0103 XYY= -0.2029 XXY= -8.2207 XXZ= 0.0099 XZZ= 0.7100 YZZ= -1.1973 YYZ= 0.0121 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5316 YYYY= -469.4443 ZZZZ= -60.1147 XXXY= -3.0641 XXXZ= 0.0023 YYYX= -1.4631 YYYZ= -0.0665 ZZZX= -0.0063 ZZZY= 0.0384 XXYY= -166.9232 XXZZ= -96.1766 YYZZ= -83.7682 XXYZ= -0.0083 YYXZ= 0.0071 ZZXY= 1.5468 N-N= 3.783969003910D+02 E-N=-1.691762544201D+03 KE= 3.982469455901D+02 Exact polarizability: 80.626 0.678 73.324 -0.006 -0.009 47.958 Approx polarizability: 92.075 0.646 72.699 -0.013 -0.015 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003028 -0.000004614 -0.000133287 2 6 -0.000001131 -0.000000113 -0.000027367 3 6 -0.000000073 0.000000711 -0.000116531 4 7 0.000000512 -0.000001221 0.000311632 5 6 0.000002907 0.000001584 -0.000490050 6 8 -0.000002475 -0.000001917 0.000265642 7 6 0.000000872 -0.000000111 0.000000349 8 1 0.000000602 0.000020277 -0.000008978 9 1 0.000000644 -0.000020831 -0.000008525 10 1 0.000000713 0.000000397 -0.000009264 11 8 -0.000000115 0.000000616 0.000059276 12 1 -0.000025003 -0.000034363 0.000030994 13 1 0.000024310 0.000035731 0.000028624 14 1 -0.000026689 0.000086971 0.000044460 15 1 0.000021899 -0.000083116 0.000053025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490050 RMS 0.000102251 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4246292410 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4175470371 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.35D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000002 0.000028 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014763491 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32503392D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.13D+00 5.57D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.37D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.28D-10 4.56D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.02D-12 3.52D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.87D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24130 -19.24078 -14.49553 -10.41022 -10.40862 Alpha occ. eigenvalues -- -10.32583 -10.31585 -10.31546 -1.18334 -1.16133 Alpha occ. eigenvalues -- -1.06934 -0.93098 -0.82054 -0.80104 -0.72702 Alpha occ. eigenvalues -- -0.65004 -0.61327 -0.57857 -0.56613 -0.55132 Alpha occ. eigenvalues -- -0.53017 -0.51862 -0.51019 -0.50063 -0.49161 Alpha occ. eigenvalues -- -0.48240 -0.44118 -0.37991 -0.36686 -0.35134 Alpha virt. eigenvalues -- 0.04896 0.08707 0.09790 0.12868 0.14754 Alpha virt. eigenvalues -- 0.16105 0.18169 0.18742 0.19705 0.20248 Alpha virt. eigenvalues -- 0.21858 0.22559 0.23702 0.25298 0.25352 Alpha virt. eigenvalues -- 0.26535 0.29005 0.32272 0.32786 0.35101 Alpha virt. eigenvalues -- 0.36502 0.37318 0.37914 0.39351 0.39860 Alpha virt. eigenvalues -- 0.39912 0.43321 0.44819 0.46431 0.47180 Alpha virt. eigenvalues -- 0.47722 0.49329 0.50014 0.50226 0.50960 Alpha virt. eigenvalues -- 0.53031 0.53036 0.54279 0.54408 0.57221 Alpha virt. eigenvalues -- 0.58399 0.60537 0.61679 0.63001 0.64006 Alpha virt. eigenvalues -- 0.64198 0.65676 0.66956 0.69010 0.74391 Alpha virt. eigenvalues -- 0.75638 0.76911 0.79792 0.81166 0.82868 Alpha virt. eigenvalues -- 0.86104 0.88361 0.90053 0.93995 0.94076 Alpha virt. eigenvalues -- 0.95917 0.98432 1.01700 1.02956 1.05116 Alpha virt. eigenvalues -- 1.06164 1.06808 1.09330 1.11561 1.12062 Alpha virt. eigenvalues -- 1.12264 1.13721 1.18303 1.19990 1.22178 Alpha virt. eigenvalues -- 1.27739 1.29305 1.33340 1.38923 1.42010 Alpha virt. eigenvalues -- 1.44590 1.47665 1.50568 1.51772 1.56389 Alpha virt. eigenvalues -- 1.57224 1.58216 1.59203 1.59965 1.62678 Alpha virt. eigenvalues -- 1.63092 1.64807 1.64818 1.67425 1.71065 Alpha virt. eigenvalues -- 1.73224 1.74428 1.75057 1.77191 1.79565 Alpha virt. eigenvalues -- 1.83781 1.84641 1.89207 1.89628 1.92077 Alpha virt. eigenvalues -- 1.95416 1.99051 2.01666 2.02545 2.04946 Alpha virt. eigenvalues -- 2.08540 2.09600 2.11252 2.14311 2.14412 Alpha virt. eigenvalues -- 2.20732 2.26217 2.28335 2.29354 2.30218 Alpha virt. eigenvalues -- 2.30443 2.35778 2.36184 2.40522 2.40657 Alpha virt. eigenvalues -- 2.43224 2.46506 2.48265 2.49551 2.50501 Alpha virt. eigenvalues -- 2.52207 2.56083 2.56838 2.57671 2.61322 Alpha virt. eigenvalues -- 2.65881 2.66250 2.68913 2.70454 2.72331 Alpha virt. eigenvalues -- 2.78481 2.80542 2.80642 2.88191 2.89754 Alpha virt. eigenvalues -- 2.91104 2.94515 2.95296 2.97289 2.97808 Alpha virt. eigenvalues -- 3.00327 3.03634 3.03889 3.04565 3.05713 Alpha virt. eigenvalues -- 3.10662 3.12904 3.14580 3.15113 3.18501 Alpha virt. eigenvalues -- 3.23290 3.23450 3.24700 3.27189 3.29192 Alpha virt. eigenvalues -- 3.29787 3.30283 3.31897 3.32138 3.33640 Alpha virt. eigenvalues -- 3.37041 3.39141 3.41960 3.42537 3.43017 Alpha virt. eigenvalues -- 3.46936 3.48662 3.51019 3.52416 3.58025 Alpha virt. eigenvalues -- 3.59534 3.59755 3.61909 3.62105 3.67381 Alpha virt. eigenvalues -- 3.69365 3.71586 3.73479 3.86369 3.87383 Alpha virt. eigenvalues -- 3.90329 3.92793 3.93343 3.99177 3.99844 Alpha virt. eigenvalues -- 4.08249 4.13069 4.15486 4.17158 4.21488 Alpha virt. eigenvalues -- 4.25275 4.25970 4.30831 4.31699 4.34044 Alpha virt. eigenvalues -- 4.37578 4.42637 4.47385 4.52589 4.54210 Alpha virt. eigenvalues -- 4.63252 4.67410 4.82348 4.86544 4.90669 Alpha virt. eigenvalues -- 4.90695 4.91553 5.04593 5.06116 5.16446 Alpha virt. eigenvalues -- 5.19827 5.23367 5.25228 5.33771 5.33872 Alpha virt. eigenvalues -- 5.34831 5.38567 5.41399 5.64671 5.70524 Alpha virt. eigenvalues -- 5.74422 5.78295 5.80391 5.81641 5.95447 Alpha virt. eigenvalues -- 6.12303 6.26719 6.27619 6.45243 6.45992 Alpha virt. eigenvalues -- 6.49158 6.56553 6.63507 6.64123 6.81944 Alpha virt. eigenvalues -- 6.89148 6.91056 6.98621 7.12403 7.16811 Alpha virt. eigenvalues -- 7.19589 7.20619 22.53720 22.55643 22.65983 Alpha virt. eigenvalues -- 23.29325 23.65477 32.94812 44.03473 44.04098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250080 0.063045 0.003678 -0.089929 0.265843 -0.076434 2 C 0.063045 5.265249 0.265132 -0.116426 0.020114 0.005014 3 C 0.003678 0.265132 4.649689 0.346196 -0.059766 0.001668 4 N -0.089929 -0.116426 0.346196 6.709125 0.309075 -0.113332 5 C 0.265843 0.020114 -0.059766 0.309075 4.659663 0.672446 6 O -0.076434 0.005014 0.001668 -0.113332 0.672446 7.831661 7 C 0.008833 0.002541 -0.051002 0.252560 -0.046073 0.014433 8 H -0.000329 -0.000098 0.004023 -0.034057 -0.006355 0.002082 9 H -0.000329 -0.000098 0.004023 -0.034057 -0.006355 0.002082 10 H -0.000852 0.003812 -0.016136 -0.035231 0.007881 0.000964 11 O 0.006090 -0.079035 0.669688 -0.104096 0.001568 -0.000165 12 H -0.008370 0.377286 -0.013187 0.002469 -0.001125 -0.000049 13 H -0.008370 0.377286 -0.013187 0.002469 -0.001125 -0.000049 14 H 0.375195 -0.008489 -0.000798 0.001769 -0.011531 0.002836 15 H 0.375195 -0.008489 -0.000798 0.001769 -0.011531 0.002836 7 8 9 10 11 12 1 C 0.008833 -0.000329 -0.000329 -0.000852 0.006090 -0.008370 2 C 0.002541 -0.000098 -0.000098 0.003812 -0.079035 0.377286 3 C -0.051002 0.004023 0.004023 -0.016136 0.669688 -0.013187 4 N 0.252560 -0.034057 -0.034057 -0.035231 -0.104096 0.002469 5 C -0.046073 -0.006355 -0.006355 0.007881 0.001568 -0.001125 6 O 0.014433 0.002082 0.002082 0.000964 -0.000165 -0.000049 7 C 4.872879 0.410486 0.410486 0.407269 -0.010193 -0.000107 8 H 0.410486 0.530047 -0.027244 -0.021230 0.000412 -0.000018 9 H 0.410486 -0.027244 0.530047 -0.021230 0.000412 0.000069 10 H 0.407269 -0.021230 -0.021230 0.489349 0.019583 -0.000078 11 O -0.010193 0.000412 0.000412 0.019583 7.841694 0.002943 12 H -0.000107 -0.000018 0.000069 -0.000078 0.002943 0.528141 13 H -0.000107 0.000069 -0.000018 -0.000078 0.002943 -0.013922 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000058 0.000931 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000058 -0.007751 13 14 15 1 C -0.008370 0.375195 0.375195 2 C 0.377286 -0.008489 -0.008489 3 C -0.013187 -0.000798 -0.000798 4 N 0.002469 0.001769 0.001769 5 C -0.001125 -0.011531 -0.011531 6 O -0.000049 0.002836 0.002836 7 C -0.000107 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002943 -0.000058 -0.000058 12 H -0.013922 0.000931 -0.007751 13 H 0.528141 -0.007751 0.000931 14 H -0.007751 0.530237 -0.014432 15 H 0.000931 -0.014432 0.530237 Mulliken charges: 1 1 C -0.163345 2 C -0.166843 3 C 0.210778 4 N -0.098307 5 C 0.207271 6 O -0.345991 7 C -0.271832 8 H 0.142169 9 H 0.142169 10 H 0.165919 11 O -0.351729 12 H 0.132767 13 H 0.132767 14 H 0.132104 15 H 0.132104 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100862 2 C 0.098690 3 C 0.210778 4 N -0.098307 5 C 0.207271 6 O -0.345991 7 C 0.178426 11 O -0.351729 APT charges: 1 1 C -0.056341 2 C -0.049783 3 C 1.123494 4 N -0.938409 5 C 1.114901 6 O -0.798421 7 C 0.267332 8 H 0.000947 9 H 0.000947 10 H 0.054697 11 O -0.810421 12 H 0.022788 13 H 0.022788 14 H 0.022740 15 H 0.022740 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010860 2 C -0.004207 3 C 1.123494 4 N -0.938409 5 C 1.114901 6 O -0.798421 7 C 0.323923 11 O -0.810421 Electronic spatial extent (au): = 870.6447 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6126 Z= -0.0000 Tot= 1.6128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2818 YY= -38.8370 ZZ= -44.0637 XY= -0.0599 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5543 YY= 9.8905 ZZ= 4.6638 XY= -0.0599 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5814 YYY= 5.8732 ZZZ= 0.0000 XYY= -0.2021 XXY= -8.2155 XXZ= -0.0000 XZZ= 0.7106 YZZ= -1.1953 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -658.9510 YYYY= -469.6832 ZZZZ= -60.1099 XXXY= -3.0673 XXXZ= -0.0000 YYYX= -1.4608 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.8824 XXZZ= -96.0978 YYZZ= -83.8173 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5488 N-N= 3.784175470371D+02 E-N=-1.691807456819D+03 KE= 3.982489429656D+02 Exact polarizability: 80.584 0.677 73.337 0.000 0.000 47.954 Approx polarizability: 92.015 0.645 72.710 -0.000 0.000 57.797 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046690 0.000214923 0.000000000 2 6 -0.000050088 0.000222215 0.000000000 3 6 -0.000286112 0.000059713 0.000000000 4 7 0.000001404 -0.000218831 -0.000000000 5 6 0.000291683 0.000057815 0.000000000 6 8 0.000485696 0.000038830 -0.000000000 7 6 -0.000003809 -0.000361706 0.000000000 8 1 -0.000000209 -0.000028118 -0.000000444 9 1 -0.000000209 -0.000028118 0.000000444 10 1 0.000001188 -0.000027182 0.000000000 11 8 -0.000481788 0.000033936 -0.000000000 12 1 0.000002800 0.000009748 0.000001014 13 1 0.000002800 0.000009748 -0.000001014 14 1 -0.000005023 0.000008515 -0.000000832 15 1 -0.000005023 0.000008515 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485696 RMS 0.000143469 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3836847943 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3766014792 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000002 -0.000028 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014763496 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32462929D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.62D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 7.90D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.31D-10 4.59D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.05D-12 3.50D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.96D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24163 -19.24112 -14.49558 -10.41048 -10.40889 Alpha occ. eigenvalues -- -10.32555 -10.31585 -10.31547 -1.18322 -1.16132 Alpha occ. eigenvalues -- -1.06949 -0.93100 -0.82026 -0.80152 -0.72714 Alpha occ. eigenvalues -- -0.64996 -0.61328 -0.57873 -0.56619 -0.55129 Alpha occ. eigenvalues -- -0.53015 -0.51873 -0.51056 -0.50041 -0.49140 Alpha occ. eigenvalues -- -0.48224 -0.44120 -0.38006 -0.36692 -0.35163 Alpha virt. eigenvalues -- 0.04856 0.08704 0.09787 0.12874 0.14749 Alpha virt. eigenvalues -- 0.16102 0.18198 0.18752 0.19703 0.20252 Alpha virt. eigenvalues -- 0.21856 0.22555 0.23704 0.25286 0.25356 Alpha virt. eigenvalues -- 0.26527 0.29015 0.32262 0.32797 0.35103 Alpha virt. eigenvalues -- 0.36496 0.37376 0.37797 0.39370 0.39836 Alpha virt. eigenvalues -- 0.39911 0.43281 0.44789 0.46436 0.47184 Alpha virt. eigenvalues -- 0.47720 0.49334 0.50022 0.50224 0.50958 Alpha virt. eigenvalues -- 0.53038 0.53045 0.54278 0.54397 0.57231 Alpha virt. eigenvalues -- 0.58388 0.60556 0.61631 0.62994 0.64001 Alpha virt. eigenvalues -- 0.64191 0.65683 0.66952 0.68983 0.74377 Alpha virt. eigenvalues -- 0.75691 0.76901 0.79790 0.81145 0.82867 Alpha virt. eigenvalues -- 0.86068 0.88372 0.90026 0.93990 0.94073 Alpha virt. eigenvalues -- 0.95902 0.98411 1.01686 1.02991 1.05103 Alpha virt. eigenvalues -- 1.06159 1.06826 1.09290 1.11541 1.12040 Alpha virt. eigenvalues -- 1.12248 1.13749 1.18351 1.19949 1.22167 Alpha virt. eigenvalues -- 1.27696 1.29344 1.33370 1.38897 1.41972 Alpha virt. eigenvalues -- 1.44560 1.47637 1.50557 1.51755 1.56395 Alpha virt. eigenvalues -- 1.57236 1.58221 1.59191 1.59981 1.62677 Alpha virt. eigenvalues -- 1.63140 1.64781 1.64822 1.67426 1.71062 Alpha virt. eigenvalues -- 1.73199 1.74408 1.75015 1.77175 1.79560 Alpha virt. eigenvalues -- 1.83756 1.84676 1.89210 1.89622 1.92082 Alpha virt. eigenvalues -- 1.95417 1.99027 2.01600 2.02559 2.04940 Alpha virt. eigenvalues -- 2.08530 2.09528 2.11221 2.14294 2.14413 Alpha virt. eigenvalues -- 2.20766 2.26213 2.28242 2.29470 2.30206 Alpha virt. eigenvalues -- 2.30432 2.35830 2.36117 2.40545 2.40634 Alpha virt. eigenvalues -- 2.43180 2.46504 2.48186 2.49578 2.50450 Alpha virt. eigenvalues -- 2.52132 2.56116 2.56839 2.57674 2.61273 Alpha virt. eigenvalues -- 2.65893 2.66260 2.68948 2.70470 2.72337 Alpha virt. eigenvalues -- 2.78492 2.80535 2.80641 2.88113 2.89758 Alpha virt. eigenvalues -- 2.91136 2.94564 2.95287 2.97305 2.97810 Alpha virt. eigenvalues -- 3.00390 3.03628 3.03904 3.04498 3.05643 Alpha virt. eigenvalues -- 3.10673 3.12864 3.14607 3.15123 3.18487 Alpha virt. eigenvalues -- 3.23291 3.23462 3.24614 3.27200 3.29188 Alpha virt. eigenvalues -- 3.29768 3.30338 3.31866 3.32093 3.33622 Alpha virt. eigenvalues -- 3.37115 3.38962 3.41898 3.42541 3.42998 Alpha virt. eigenvalues -- 3.46974 3.48617 3.50906 3.52339 3.58122 Alpha virt. eigenvalues -- 3.59379 3.59769 3.61969 3.62078 3.67350 Alpha virt. eigenvalues -- 3.69366 3.71454 3.73527 3.86549 3.87481 Alpha virt. eigenvalues -- 3.90409 3.92659 3.93419 3.99185 3.99907 Alpha virt. eigenvalues -- 4.08284 4.13113 4.15374 4.17178 4.21450 Alpha virt. eigenvalues -- 4.25315 4.26213 4.30715 4.31706 4.34176 Alpha virt. eigenvalues -- 4.37605 4.42638 4.47448 4.52524 4.54239 Alpha virt. eigenvalues -- 4.63353 4.67386 4.82377 4.86544 4.90551 Alpha virt. eigenvalues -- 4.90704 4.91510 5.04582 5.06100 5.16414 Alpha virt. eigenvalues -- 5.19858 5.23353 5.25215 5.33648 5.33804 Alpha virt. eigenvalues -- 5.34764 5.38589 5.41315 5.64660 5.70486 Alpha virt. eigenvalues -- 5.74352 5.78380 5.80418 5.81628 5.95028 Alpha virt. eigenvalues -- 6.12421 6.26538 6.27717 6.45216 6.45935 Alpha virt. eigenvalues -- 6.49109 6.56320 6.63395 6.64033 6.81655 Alpha virt. eigenvalues -- 6.89145 6.91011 6.98627 7.12267 7.16908 Alpha virt. eigenvalues -- 7.19494 7.20518 22.53640 22.55886 22.65964 Alpha virt. eigenvalues -- 23.29588 23.64830 32.94753 44.03396 44.04054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249171 0.064578 0.003721 -0.090537 0.266048 -0.076398 2 C 0.064578 5.264246 0.265332 -0.116976 0.020102 0.005002 3 C 0.003721 0.265332 4.649086 0.346316 -0.059191 0.001629 4 N -0.090537 -0.116976 0.346316 6.709076 0.309158 -0.112732 5 C 0.266048 0.020102 -0.059191 0.309158 4.659098 0.672170 6 O -0.076398 0.005002 0.001629 -0.112732 0.672170 7.831359 7 C 0.008872 0.002589 -0.051165 0.252268 -0.046232 0.014374 8 H -0.000321 -0.000109 0.004029 -0.034151 -0.006385 0.002088 9 H -0.000321 -0.000109 0.004029 -0.034151 -0.006385 0.002088 10 H -0.000865 0.003856 -0.016189 -0.035295 0.007906 0.000959 11 O 0.006073 -0.078994 0.669454 -0.103555 0.001521 -0.000162 12 H -0.008450 0.377335 -0.013209 0.002487 -0.001134 -0.000049 13 H -0.008450 0.377335 -0.013209 0.002487 -0.001134 -0.000049 14 H 0.375249 -0.008574 -0.000804 0.001787 -0.011561 0.002832 15 H 0.375249 -0.008574 -0.000804 0.001787 -0.011561 0.002832 7 8 9 10 11 12 1 C 0.008872 -0.000321 -0.000321 -0.000865 0.006073 -0.008450 2 C 0.002589 -0.000109 -0.000109 0.003856 -0.078994 0.377335 3 C -0.051165 0.004029 0.004029 -0.016189 0.669454 -0.013209 4 N 0.252268 -0.034151 -0.034151 -0.035295 -0.103555 0.002487 5 C -0.046232 -0.006385 -0.006385 0.007906 0.001521 -0.001134 6 O 0.014374 0.002088 0.002088 0.000959 -0.000162 -0.000049 7 C 4.873269 0.410583 0.410583 0.407332 -0.010219 -0.000109 8 H 0.410583 0.530297 -0.027290 -0.021246 0.000410 -0.000018 9 H 0.410583 -0.027290 0.530297 -0.021246 0.000410 0.000070 10 H 0.407332 -0.021246 -0.021246 0.489555 0.019582 -0.000079 11 O -0.010219 0.000410 0.000410 0.019582 7.841424 0.002938 12 H -0.000109 -0.000018 0.000070 -0.000079 0.002938 0.528152 13 H -0.000109 0.000070 -0.000018 -0.000079 0.002938 -0.013926 14 H -0.000087 0.000114 -0.000069 0.000028 -0.000058 0.000926 15 H -0.000087 -0.000069 0.000114 0.000028 -0.000058 -0.007725 13 14 15 1 C -0.008450 0.375249 0.375249 2 C 0.377335 -0.008574 -0.008574 3 C -0.013209 -0.000804 -0.000804 4 N 0.002487 0.001787 0.001787 5 C -0.001134 -0.011561 -0.011561 6 O -0.000049 0.002832 0.002832 7 C -0.000109 -0.000087 -0.000087 8 H 0.000070 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000079 0.000028 0.000028 11 O 0.002938 -0.000058 -0.000058 12 H -0.013926 0.000926 -0.007725 13 H 0.528152 -0.007725 0.000926 14 H -0.007725 0.530262 -0.014444 15 H 0.000926 -0.014444 0.530262 Mulliken charges: 1 1 C -0.163617 2 C -0.167036 3 C 0.210975 4 N -0.097970 5 C 0.207581 6 O -0.345943 7 C -0.271864 8 H 0.142000 9 H 0.142000 10 H 0.165751 11 O -0.351705 12 H 0.132791 13 H 0.132791 14 H 0.132124 15 H 0.132124 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100630 2 C 0.098545 3 C 0.210975 4 N -0.097970 5 C 0.207581 6 O -0.345943 7 C 0.177887 11 O -0.351705 APT charges: 1 1 C -0.056643 2 C -0.050085 3 C 1.124119 4 N -0.938684 5 C 1.115561 6 O -0.797986 7 C 0.266524 8 H 0.000770 9 H 0.000770 10 H 0.054618 11 O -0.810062 12 H 0.022801 13 H 0.022801 14 H 0.022748 15 H 0.022748 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011147 2 C -0.004483 3 C 1.124119 4 N -0.938684 5 C 1.115561 6 O -0.797986 7 C 0.322681 11 O -0.810062 Electronic spatial extent (au): = 870.8859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6190 Z= 0.0000 Tot= 1.6192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2866 YY= -38.8749 ZZ= -44.0679 XY= -0.0605 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5435 YY= 9.8683 ZZ= 4.6752 XY= -0.0605 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5789 YYY= 5.7974 ZZZ= -0.0000 XYY= -0.2038 XXY= -8.2260 XXZ= 0.0000 XZZ= 0.7095 YZZ= -1.1995 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.1118 YYYY= -469.2058 ZZZZ= -60.1191 XXXY= -3.0612 XXXZ= 0.0000 YYYX= -1.4650 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.9640 XXZZ= -96.2553 YYZZ= -83.7186 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5446 N-N= 3.783766014792D+02 E-N=-1.691718395124D+03 KE= 3.982450419427D+02 Exact polarizability: 80.667 0.679 73.311 -0.000 -0.000 47.961 Approx polarizability: 92.134 0.647 72.688 0.000 -0.000 57.807 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046477 -0.000216670 -0.000000000 2 6 0.000049343 -0.000220826 -0.000000000 3 6 0.000285147 -0.000059154 -0.000000000 4 7 -0.000001015 0.000218581 0.000000000 5 6 -0.000290749 -0.000058274 -0.000000000 6 8 -0.000484250 -0.000040304 0.000000000 7 6 0.000005140 0.000362522 -0.000000000 8 1 0.000001681 0.000027731 0.000000458 9 1 0.000001681 0.000027731 -0.000000458 10 1 0.000000221 0.000028105 -0.000000000 11 8 0.000480658 -0.000032567 0.000000000 12 1 -0.000004299 -0.000009447 -0.000000735 13 1 -0.000004299 -0.000009447 0.000000735 14 1 0.000003609 -0.000008990 0.000000901 15 1 0.000003609 -0.000008990 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484250 RMS 0.000143234 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4081783737 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4010957283 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000018 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014762801 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32496270D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.62D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.16D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.59D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.45D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.92D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24141 -19.24101 -14.49556 -10.41027 -10.40883 Alpha occ. eigenvalues -- -10.32569 -10.31577 -10.31554 -1.18328 -1.16133 Alpha occ. eigenvalues -- -1.06943 -0.93100 -0.82041 -0.80128 -0.72709 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51868 -0.51042 -0.50046 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37998 -0.36690 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08707 0.09788 0.12872 0.14751 Alpha virt. eigenvalues -- 0.16104 0.18182 0.18751 0.19703 0.20248 Alpha virt. eigenvalues -- 0.21856 0.22558 0.23710 0.25281 0.25356 Alpha virt. eigenvalues -- 0.26531 0.29015 0.32265 0.32786 0.35111 Alpha virt. eigenvalues -- 0.36502 0.37344 0.37849 0.39362 0.39850 Alpha virt. eigenvalues -- 0.39915 0.43300 0.44797 0.46435 0.47181 Alpha virt. eigenvalues -- 0.47732 0.49317 0.50028 0.50223 0.50951 Alpha virt. eigenvalues -- 0.53035 0.53040 0.54286 0.54403 0.57236 Alpha virt. eigenvalues -- 0.58394 0.60558 0.61651 0.62984 0.64000 Alpha virt. eigenvalues -- 0.64196 0.65689 0.66954 0.68998 0.74379 Alpha virt. eigenvalues -- 0.75657 0.76913 0.79812 0.81149 0.82867 Alpha virt. eigenvalues -- 0.86097 0.88385 0.90026 0.93999 0.94068 Alpha virt. eigenvalues -- 0.95905 0.98422 1.01667 1.02966 1.05106 Alpha virt. eigenvalues -- 1.06151 1.06825 1.09310 1.11552 1.12067 Alpha virt. eigenvalues -- 1.12264 1.13757 1.18321 1.19961 1.22168 Alpha virt. eigenvalues -- 1.27720 1.29332 1.33353 1.38899 1.41991 Alpha virt. eigenvalues -- 1.44589 1.47655 1.50564 1.51759 1.56390 Alpha virt. eigenvalues -- 1.57225 1.58223 1.59201 1.59973 1.62674 Alpha virt. eigenvalues -- 1.63113 1.64801 1.64824 1.67424 1.71061 Alpha virt. eigenvalues -- 1.73220 1.74430 1.75036 1.77184 1.79556 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89211 1.89598 1.92078 Alpha virt. eigenvalues -- 1.95420 1.99044 2.01644 2.02572 2.04929 Alpha virt. eigenvalues -- 2.08546 2.09568 2.11268 2.14287 2.14391 Alpha virt. eigenvalues -- 2.20748 2.26215 2.28296 2.29422 2.30195 Alpha virt. eigenvalues -- 2.30457 2.35841 2.36145 2.40553 2.40661 Alpha virt. eigenvalues -- 2.43192 2.46477 2.48213 2.49576 2.50444 Alpha virt. eigenvalues -- 2.52185 2.56079 2.56814 2.57675 2.61304 Alpha virt. eigenvalues -- 2.65873 2.66256 2.68934 2.70444 2.72350 Alpha virt. eigenvalues -- 2.78443 2.80580 2.80644 2.88157 2.89757 Alpha virt. eigenvalues -- 2.91138 2.94539 2.95290 2.97315 2.97805 Alpha virt. eigenvalues -- 3.00319 3.03618 3.03907 3.04554 3.05680 Alpha virt. eigenvalues -- 3.10679 3.12892 3.14585 3.15138 3.18476 Alpha virt. eigenvalues -- 3.23309 3.23407 3.24656 3.27186 3.29191 Alpha virt. eigenvalues -- 3.29793 3.30332 3.31879 3.32101 3.33627 Alpha virt. eigenvalues -- 3.37112 3.39034 3.41944 3.42543 3.43036 Alpha virt. eigenvalues -- 3.46960 3.48621 3.50973 3.52375 3.58034 Alpha virt. eigenvalues -- 3.59464 3.59802 3.61976 3.62042 3.67372 Alpha virt. eigenvalues -- 3.69376 3.71499 3.73491 3.86477 3.87436 Alpha virt. eigenvalues -- 3.90459 3.92724 3.93308 3.99189 3.99867 Alpha virt. eigenvalues -- 4.08274 4.13112 4.15428 4.17167 4.21444 Alpha virt. eigenvalues -- 4.25275 4.26076 4.30814 4.31707 4.34087 Alpha virt. eigenvalues -- 4.37624 4.42558 4.47480 4.52609 4.54189 Alpha virt. eigenvalues -- 4.63299 4.67399 4.82374 4.86516 4.90585 Alpha virt. eigenvalues -- 4.90737 4.91566 5.04590 5.06110 5.16426 Alpha virt. eigenvalues -- 5.19844 5.23362 5.25219 5.33701 5.33835 Alpha virt. eigenvalues -- 5.34800 5.38583 5.41360 5.64671 5.70508 Alpha virt. eigenvalues -- 5.74389 5.78313 5.80440 5.81638 5.95242 Alpha virt. eigenvalues -- 6.12368 6.26631 6.27671 6.45235 6.45964 Alpha virt. eigenvalues -- 6.49134 6.56437 6.63457 6.64078 6.81802 Alpha virt. eigenvalues -- 6.89148 6.91032 6.98628 7.12343 7.16870 Alpha virt. eigenvalues -- 7.19538 7.20569 22.53687 22.55772 22.65976 Alpha virt. eigenvalues -- 23.29471 23.65157 32.94790 44.03444 44.04068 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248362 0.063714 0.004085 -0.089936 0.265921 -0.076317 2 C 0.063714 5.266172 0.265186 -0.116987 0.019810 0.004987 3 C 0.004085 0.265186 4.649190 0.346101 -0.059495 0.001684 4 N -0.089936 -0.116987 0.346101 6.708912 0.309334 -0.113251 5 C 0.265921 0.019810 -0.059495 0.309334 4.659605 0.672248 6 O -0.076317 0.004987 0.001684 -0.113251 0.672248 7.831315 7 C 0.008840 0.002548 -0.051162 0.252482 -0.046116 0.014461 8 H -0.000324 -0.000105 0.004034 -0.034103 -0.006349 0.002082 9 H -0.000324 -0.000105 0.004034 -0.034103 -0.006349 0.002082 10 H -0.000865 0.003861 -0.016182 -0.035279 0.007871 0.000964 11 O 0.006107 -0.079118 0.669665 -0.103601 0.001500 -0.000163 12 H -0.008451 0.377282 -0.013280 0.002485 -0.001106 -0.000049 13 H -0.008451 0.377282 -0.013280 0.002485 -0.001106 -0.000049 14 H 0.375249 -0.008488 -0.000824 0.001773 -0.011469 0.002812 15 H 0.375249 -0.008488 -0.000824 0.001773 -0.011469 0.002812 7 8 9 10 11 12 1 C 0.008840 -0.000324 -0.000324 -0.000865 0.006107 -0.008451 2 C 0.002548 -0.000105 -0.000105 0.003861 -0.079118 0.377282 3 C -0.051162 0.004034 0.004034 -0.016182 0.669665 -0.013280 4 N 0.252482 -0.034103 -0.034103 -0.035279 -0.103601 0.002485 5 C -0.046116 -0.006349 -0.006349 0.007871 0.001500 -0.001106 6 O 0.014461 0.002082 0.002082 0.000964 -0.000163 -0.000049 7 C 4.873129 0.410506 0.410506 0.407311 -0.010292 -0.000107 8 H 0.410506 0.530187 -0.027257 -0.021242 0.000414 -0.000019 9 H 0.410506 -0.027257 0.530187 -0.021242 0.000414 0.000070 10 H 0.407311 -0.021242 -0.021242 0.489466 0.019593 -0.000079 11 O -0.010292 0.000414 0.000414 0.019593 7.841729 0.002963 12 H -0.000107 -0.000019 0.000070 -0.000079 0.002963 0.528319 13 H -0.000107 0.000070 -0.000019 -0.000079 0.002963 -0.013919 14 H -0.000086 0.000112 -0.000068 0.000028 -0.000059 0.000928 15 H -0.000086 -0.000068 0.000112 0.000028 -0.000059 -0.007737 13 14 15 1 C -0.008451 0.375249 0.375249 2 C 0.377282 -0.008488 -0.008488 3 C -0.013280 -0.000824 -0.000824 4 N 0.002485 0.001773 0.001773 5 C -0.001106 -0.011469 -0.011469 6 O -0.000049 0.002812 0.002812 7 C -0.000107 -0.000086 -0.000086 8 H 0.000070 0.000112 -0.000068 9 H -0.000019 -0.000068 0.000112 10 H -0.000079 0.000028 0.000028 11 O 0.002963 -0.000059 -0.000059 12 H -0.013919 0.000928 -0.007737 13 H 0.528319 -0.007737 0.000928 14 H -0.007737 0.530072 -0.014439 15 H 0.000928 -0.014439 0.530072 Mulliken charges: 1 1 C -0.162859 2 C -0.167552 3 C 0.211069 4 N -0.098086 5 C 0.207171 6 O -0.345618 7 C -0.271826 8 H 0.142062 9 H 0.142062 10 H 0.165847 11 O -0.352055 12 H 0.132700 13 H 0.132700 14 H 0.132194 15 H 0.132194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101528 2 C 0.097847 3 C 0.211069 4 N -0.098086 5 C 0.207171 6 O -0.345618 7 C 0.178144 11 O -0.352055 APT charges: 1 1 C -0.056661 2 C -0.049788 3 C 1.123861 4 N -0.938500 5 C 1.115156 6 O -0.798016 7 C 0.266916 8 H 0.000848 9 H 0.000848 10 H 0.054687 11 O -0.810441 12 H 0.022656 13 H 0.022656 14 H 0.022889 15 H 0.022889 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010883 2 C -0.004476 3 C 1.123861 4 N -0.938500 5 C 1.115156 6 O -0.798016 7 C 0.323299 11 O -0.810441 Electronic spatial extent (au): = 870.7488 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0160 Y= -1.6159 Z= 0.0000 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2844 YY= -38.8564 ZZ= -44.0655 XY= -0.0742 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5490 YY= 9.8790 ZZ= 4.6700 XY= -0.0742 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5128 YYY= 5.8336 ZZZ= -0.0000 XYY= -0.1647 XXY= -8.2216 XXZ= 0.0000 XZZ= 0.7179 YZZ= -1.1969 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5196 YYYY= -469.4362 ZZZZ= -60.1143 XXXY= -2.9260 XXXZ= 0.0000 YYYX= -1.3991 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.9238 XXZZ= -96.1758 YYZZ= -83.7631 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5815 N-N= 3.784010957283D+02 E-N=-1.691771059995D+03 KE= 3.982472499392D+02 Exact polarizability: 80.624 0.665 73.324 0.000 -0.000 47.957 Approx polarizability: 92.074 0.638 72.699 0.000 -0.000 57.801 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387771 0.000451256 0.000000000 2 6 -0.000393329 -0.000473991 0.000000000 3 6 0.000013698 -0.000391881 -0.000000000 4 7 0.000015090 0.000001364 0.000000000 5 6 0.000031527 0.000388785 -0.000000000 6 8 0.000358919 0.000022985 0.000000000 7 6 0.000061506 0.000011219 -0.000000000 8 1 0.000015435 -0.000009613 -0.000001121 9 1 0.000015435 -0.000009613 0.000001121 10 1 0.000013338 0.000021589 0.000000000 11 8 0.000340297 -0.000007372 0.000000000 12 1 -0.000021119 -0.000045320 -0.000003521 13 1 -0.000021119 -0.000045320 0.000003521 14 1 -0.000020953 0.000042956 -0.000003613 15 1 -0.000020953 0.000042956 0.000003613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473991 RMS 0.000169938 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4000812114 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3929983387 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000018 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014762802 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32461974D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.59D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.22D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.56D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.57D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 3.01D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24152 -19.24090 -14.49555 -10.41043 -10.40868 Alpha occ. eigenvalues -- -10.32570 -10.31595 -10.31537 -1.18328 -1.16131 Alpha occ. eigenvalues -- -1.06940 -0.93098 -0.82039 -0.80127 -0.72707 Alpha occ. eigenvalues -- -0.65000 -0.61327 -0.57865 -0.56615 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51866 -0.51035 -0.50056 -0.49150 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09789 0.12870 0.14752 Alpha virt. eigenvalues -- 0.16103 0.18185 0.18742 0.19705 0.20251 Alpha virt. eigenvalues -- 0.21858 0.22556 0.23696 0.25303 0.25352 Alpha virt. eigenvalues -- 0.26531 0.29005 0.32269 0.32798 0.35092 Alpha virt. eigenvalues -- 0.36496 0.37354 0.37855 0.39360 0.39845 Alpha virt. eigenvalues -- 0.39908 0.43301 0.44811 0.46432 0.47182 Alpha virt. eigenvalues -- 0.47709 0.49346 0.50009 0.50227 0.50967 Alpha virt. eigenvalues -- 0.53037 0.53038 0.54271 0.54402 0.57216 Alpha virt. eigenvalues -- 0.58394 0.60536 0.61659 0.63011 0.64007 Alpha virt. eigenvalues -- 0.64192 0.65670 0.66955 0.68996 0.74388 Alpha virt. eigenvalues -- 0.75673 0.76899 0.79770 0.81163 0.82869 Alpha virt. eigenvalues -- 0.86074 0.88347 0.90055 0.93986 0.94081 Alpha virt. eigenvalues -- 0.95914 0.98421 1.01719 1.02981 1.05113 Alpha virt. eigenvalues -- 1.06170 1.06808 1.09311 1.11549 1.12036 Alpha virt. eigenvalues -- 1.12248 1.13713 1.18333 1.19978 1.22177 Alpha virt. eigenvalues -- 1.27714 1.29318 1.33357 1.38921 1.41992 Alpha virt. eigenvalues -- 1.44562 1.47646 1.50562 1.51767 1.56393 Alpha virt. eigenvalues -- 1.57235 1.58213 1.59193 1.59973 1.62681 Alpha virt. eigenvalues -- 1.63119 1.64786 1.64816 1.67426 1.71066 Alpha virt. eigenvalues -- 1.73203 1.74407 1.75036 1.77182 1.79569 Alpha virt. eigenvalues -- 1.83769 1.84658 1.89205 1.89652 1.92082 Alpha virt. eigenvalues -- 1.95413 1.99031 2.01621 2.02533 2.04960 Alpha virt. eigenvalues -- 2.08523 2.09560 2.11206 2.14318 2.14434 Alpha virt. eigenvalues -- 2.20750 2.26215 2.28281 2.29402 2.30229 Alpha virt. eigenvalues -- 2.30418 2.35767 2.36156 2.40514 2.40631 Alpha virt. eigenvalues -- 2.43213 2.46534 2.48238 2.49551 2.50506 Alpha virt. eigenvalues -- 2.52154 2.56120 2.56864 2.57670 2.61290 Alpha virt. eigenvalues -- 2.65901 2.66255 2.68927 2.70480 2.72318 Alpha virt. eigenvalues -- 2.78530 2.80498 2.80639 2.88146 2.89754 Alpha virt. eigenvalues -- 2.91103 2.94540 2.95293 2.97279 2.97813 Alpha virt. eigenvalues -- 3.00399 3.03644 3.03885 3.04507 3.05675 Alpha virt. eigenvalues -- 3.10656 3.12877 3.14603 3.15097 3.18512 Alpha virt. eigenvalues -- 3.23270 3.23506 3.24659 3.27203 3.29188 Alpha virt. eigenvalues -- 3.29763 3.30289 3.31884 3.32131 3.33634 Alpha virt. eigenvalues -- 3.37044 3.39069 3.41915 3.42535 3.42980 Alpha virt. eigenvalues -- 3.46950 3.48658 3.50953 3.52377 3.58113 Alpha virt. eigenvalues -- 3.59450 3.59723 3.62011 3.62033 3.67359 Alpha virt. eigenvalues -- 3.69355 3.71541 3.73514 3.86450 3.87421 Alpha virt. eigenvalues -- 3.90279 3.92731 3.93453 3.99172 3.99884 Alpha virt. eigenvalues -- 4.08259 4.13071 4.15431 4.17166 4.21495 Alpha virt. eigenvalues -- 4.25315 4.26105 4.30731 4.31698 4.34134 Alpha virt. eigenvalues -- 4.37559 4.42716 4.47353 4.52505 4.54260 Alpha virt. eigenvalues -- 4.63306 4.67397 4.82350 4.86572 4.90616 Alpha virt. eigenvalues -- 4.90663 4.91517 5.04583 5.06106 5.16433 Alpha virt. eigenvalues -- 5.19841 5.23356 5.25226 5.33720 5.33840 Alpha virt. eigenvalues -- 5.34795 5.38571 5.41356 5.64661 5.70502 Alpha virt. eigenvalues -- 5.74385 5.78363 5.80367 5.81632 5.95231 Alpha virt. eigenvalues -- 6.12358 6.26625 6.27667 6.45224 6.45962 Alpha virt. eigenvalues -- 6.49133 6.56435 6.63443 6.64080 6.81796 Alpha virt. eigenvalues -- 6.89145 6.91035 6.98622 7.12327 7.16846 Alpha virt. eigenvalues -- 7.19547 7.20569 22.53674 22.55758 22.65969 Alpha virt. eigenvalues -- 23.29444 23.65149 32.94776 44.03425 44.04084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250880 0.063922 0.003306 -0.090531 0.265978 -0.076514 2 C 0.063922 5.263309 0.265287 -0.116413 0.020397 0.005029 3 C 0.003306 0.265287 4.649581 0.346408 -0.059456 0.001613 4 N -0.090531 -0.116413 0.346408 6.709286 0.308898 -0.112812 5 C 0.265978 0.020397 -0.059456 0.308898 4.659153 0.672366 6 O -0.076514 0.005029 0.001613 -0.112812 0.672366 7.831705 7 C 0.008866 0.002581 -0.051006 0.252346 -0.046189 0.014346 8 H -0.000327 -0.000102 0.004018 -0.034104 -0.006392 0.002087 9 H -0.000327 -0.000102 0.004018 -0.034104 -0.006392 0.002087 10 H -0.000853 0.003806 -0.016143 -0.035246 0.007917 0.000960 11 O 0.006056 -0.078910 0.669474 -0.104049 0.001589 -0.000163 12 H -0.008369 0.377340 -0.013117 0.002472 -0.001153 -0.000050 13 H -0.008369 0.377340 -0.013117 0.002472 -0.001153 -0.000050 14 H 0.375195 -0.008576 -0.000777 0.001783 -0.011624 0.002856 15 H 0.375195 -0.008576 -0.000777 0.001783 -0.011624 0.002856 7 8 9 10 11 12 1 C 0.008866 -0.000327 -0.000327 -0.000853 0.006056 -0.008369 2 C 0.002581 -0.000102 -0.000102 0.003806 -0.078910 0.377340 3 C -0.051006 0.004018 0.004018 -0.016143 0.669474 -0.013117 4 N 0.252346 -0.034104 -0.034104 -0.035246 -0.104049 0.002472 5 C -0.046189 -0.006392 -0.006392 0.007917 0.001589 -0.001153 6 O 0.014346 0.002087 0.002087 0.000960 -0.000163 -0.000050 7 C 4.873020 0.410563 0.410563 0.407290 -0.010119 -0.000108 8 H 0.410563 0.530157 -0.027278 -0.021234 0.000408 -0.000018 9 H 0.410563 -0.027278 0.530157 -0.021234 0.000408 0.000069 10 H 0.407290 -0.021234 -0.021234 0.489439 0.019572 -0.000078 11 O -0.010119 0.000408 0.000408 0.019572 7.841391 0.002918 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002918 0.527975 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002918 -0.013929 14 H -0.000086 0.000114 -0.000069 0.000028 -0.000058 0.000930 15 H -0.000086 -0.000069 0.000114 0.000028 -0.000058 -0.007739 13 14 15 1 C -0.008369 0.375195 0.375195 2 C 0.377340 -0.008576 -0.008576 3 C -0.013117 -0.000777 -0.000777 4 N 0.002472 0.001783 0.001783 5 C -0.001153 -0.011624 -0.011624 6 O -0.000050 0.002856 0.002856 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000078 0.000028 0.000028 11 O 0.002918 -0.000058 -0.000058 12 H -0.013929 0.000930 -0.007739 13 H 0.527975 -0.007739 0.000930 14 H -0.007739 0.530427 -0.014438 15 H 0.000930 -0.014438 0.530427 Mulliken charges: 1 1 C -0.164108 2 C -0.166333 3 C 0.210687 4 N -0.098187 5 C 0.207684 6 O -0.346316 7 C -0.271871 8 H 0.142108 9 H 0.142108 10 H 0.165823 11 O -0.351380 12 H 0.132858 13 H 0.132858 14 H 0.132034 15 H 0.132034 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099960 2 C 0.099384 3 C 0.210687 4 N -0.098187 5 C 0.207684 6 O -0.346316 7 C 0.178168 11 O -0.351380 APT charges: 1 1 C -0.056326 2 C -0.050083 3 C 1.123751 4 N -0.938584 5 C 1.115304 6 O -0.798389 7 C 0.266936 8 H 0.000870 9 H 0.000870 10 H 0.054629 11 O -0.810041 12 H 0.022933 13 H 0.022933 14 H 0.022599 15 H 0.022599 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011127 2 C -0.004217 3 C 1.123751 4 N -0.938584 5 C 1.115304 6 O -0.798389 7 C 0.323303 11 O -0.810041 Electronic spatial extent (au): = 870.7819 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0373 Y= -1.6157 Z= -0.0000 Tot= 1.6161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2840 YY= -38.8554 ZZ= -44.0661 XY= -0.0462 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5488 YY= 9.8797 ZZ= 4.6691 XY= -0.0462 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6475 YYY= 5.8369 ZZZ= 0.0000 XYY= -0.2412 XXY= -8.2199 XXZ= -0.0000 XZZ= 0.7022 YZZ= -1.1979 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5433 YYYY= -469.4529 ZZZZ= -60.1147 XXXY= -3.2025 XXXZ= -0.0000 YYYX= -1.5268 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9225 XXZZ= -96.1773 YYZZ= -83.7728 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5119 N-N= 3.783929983387D+02 E-N=-1.691754664435D+03 KE= 3.982467230488D+02 Exact polarizability: 80.627 0.691 73.324 -0.000 0.000 47.958 Approx polarizability: 92.076 0.654 72.699 -0.000 0.000 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000388313 -0.000453708 -0.000000000 2 6 0.000392165 0.000474658 -0.000000000 3 6 -0.000015982 0.000392664 0.000000000 4 7 -0.000014529 0.000000326 -0.000000000 5 6 -0.000029457 -0.000388884 0.000000000 6 8 -0.000359361 -0.000024514 -0.000000000 7 6 -0.000060238 -0.000011123 0.000000000 8 1 -0.000014045 0.000009177 0.000001054 9 1 -0.000014045 0.000009177 -0.000001054 10 1 -0.000011707 -0.000020718 -0.000000000 11 8 -0.000339433 0.000008605 -0.000000000 12 1 0.000019646 0.000045614 0.000003770 13 1 0.000019646 0.000045614 -0.000003770 14 1 0.000019513 -0.000043444 0.000003723 15 1 0.000019513 -0.000043444 -0.000003723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474658 RMS 0.000170093 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5736190378 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.5665346935 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16443. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.32D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000030 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014762415 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32522675D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16443. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.13D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.25D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.28D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.02D-12 3.52D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.87D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24135 -19.24084 -14.49551 -10.41015 -10.40856 Alpha occ. eigenvalues -- -10.32561 -10.31569 -10.31530 -1.18352 -1.16140 Alpha occ. eigenvalues -- -1.06982 -0.93135 -0.82054 -0.80149 -0.72739 Alpha occ. eigenvalues -- -0.65011 -0.61358 -0.57876 -0.56615 -0.55143 Alpha occ. eigenvalues -- -0.53028 -0.51880 -0.51040 -0.50061 -0.49149 Alpha occ. eigenvalues -- -0.48229 -0.44111 -0.37994 -0.36693 -0.35150 Alpha virt. eigenvalues -- 0.04884 0.08712 0.09786 0.12873 0.14756 Alpha virt. eigenvalues -- 0.16106 0.18202 0.18754 0.19708 0.20255 Alpha virt. eigenvalues -- 0.21858 0.22572 0.23709 0.25302 0.25351 Alpha virt. eigenvalues -- 0.26547 0.29014 0.32272 0.32810 0.35116 Alpha virt. eigenvalues -- 0.36495 0.37408 0.37897 0.39382 0.39857 Alpha virt. eigenvalues -- 0.39918 0.43324 0.44842 0.46447 0.47174 Alpha virt. eigenvalues -- 0.47739 0.49343 0.50032 0.50243 0.50971 Alpha virt. eigenvalues -- 0.53034 0.53078 0.54312 0.54406 0.57237 Alpha virt. eigenvalues -- 0.58404 0.60576 0.61677 0.63021 0.64016 Alpha virt. eigenvalues -- 0.64217 0.65677 0.66950 0.69004 0.74393 Alpha virt. eigenvalues -- 0.75692 0.76902 0.79817 0.81187 0.82878 Alpha virt. eigenvalues -- 0.86091 0.88370 0.90063 0.94002 0.94080 Alpha virt. eigenvalues -- 0.95925 0.98431 1.01698 1.03012 1.05137 Alpha virt. eigenvalues -- 1.06166 1.06849 1.09352 1.11585 1.12068 Alpha virt. eigenvalues -- 1.12285 1.13768 1.18360 1.19993 1.22200 Alpha virt. eigenvalues -- 1.27731 1.29346 1.33404 1.38961 1.42030 Alpha virt. eigenvalues -- 1.44594 1.47700 1.50607 1.51784 1.56402 Alpha virt. eigenvalues -- 1.57257 1.58241 1.59218 1.59980 1.62665 Alpha virt. eigenvalues -- 1.63138 1.64782 1.64836 1.67424 1.71063 Alpha virt. eigenvalues -- 1.73227 1.74481 1.75059 1.77204 1.79537 Alpha virt. eigenvalues -- 1.83785 1.84693 1.89259 1.89650 1.92083 Alpha virt. eigenvalues -- 1.95457 1.99140 2.01655 2.02587 2.05012 Alpha virt. eigenvalues -- 2.08572 2.09612 2.11292 2.14313 2.14511 Alpha virt. eigenvalues -- 2.20811 2.26271 2.28336 2.29491 2.30281 Alpha virt. eigenvalues -- 2.30491 2.35864 2.36194 2.40593 2.40688 Alpha virt. eigenvalues -- 2.43260 2.46539 2.48287 2.49577 2.50502 Alpha virt. eigenvalues -- 2.52235 2.56107 2.56940 2.57665 2.61308 Alpha virt. eigenvalues -- 2.65912 2.66290 2.68987 2.70466 2.72365 Alpha virt. eigenvalues -- 2.78526 2.80572 2.80651 2.88217 2.89757 Alpha virt. eigenvalues -- 2.91168 2.94565 2.95365 2.97349 2.97847 Alpha virt. eigenvalues -- 3.00398 3.03655 3.03917 3.04571 3.05691 Alpha virt. eigenvalues -- 3.10692 3.12946 3.14600 3.15173 3.18539 Alpha virt. eigenvalues -- 3.23335 3.23514 3.24720 3.27251 3.29223 Alpha virt. eigenvalues -- 3.29805 3.30374 3.31918 3.32150 3.33726 Alpha virt. eigenvalues -- 3.37115 3.39111 3.41990 3.42553 3.43070 Alpha virt. eigenvalues -- 3.46998 3.48722 3.51088 3.52482 3.58138 Alpha virt. eigenvalues -- 3.59524 3.59800 3.62129 3.62129 3.67546 Alpha virt. eigenvalues -- 3.69479 3.71687 3.73572 3.86523 3.87527 Alpha virt. eigenvalues -- 3.90495 3.92816 3.93493 3.99205 3.99938 Alpha virt. eigenvalues -- 4.08406 4.13229 4.15578 4.17262 4.21581 Alpha virt. eigenvalues -- 4.25330 4.26045 4.30864 4.31812 4.34205 Alpha virt. eigenvalues -- 4.37653 4.42787 4.47458 4.52762 4.54306 Alpha virt. eigenvalues -- 4.63427 4.67474 4.82510 4.86688 4.90689 Alpha virt. eigenvalues -- 4.90848 4.91660 5.04636 5.06301 5.16469 Alpha virt. eigenvalues -- 5.19911 5.23404 5.25254 5.33746 5.33872 Alpha virt. eigenvalues -- 5.34850 5.38664 5.41416 5.64750 5.70731 Alpha virt. eigenvalues -- 5.74466 5.78417 5.80529 5.81763 5.95376 Alpha virt. eigenvalues -- 6.12497 6.26729 6.27756 6.45298 6.45988 Alpha virt. eigenvalues -- 6.49169 6.56566 6.63542 6.64161 6.81952 Alpha virt. eigenvalues -- 6.89162 6.91059 6.98850 7.12408 7.16955 Alpha virt. eigenvalues -- 7.19617 7.20646 22.53853 22.56007 22.66151 Alpha virt. eigenvalues -- 23.29841 23.65643 32.94996 44.03509 44.04141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251571 0.062265 0.004017 -0.090384 0.265321 -0.076619 2 C 0.062265 5.266459 0.264737 -0.116929 0.020536 0.005039 3 C 0.004017 0.264737 4.649992 0.346312 -0.059782 0.001652 4 N -0.090384 -0.116929 0.346312 6.709654 0.308993 -0.113117 5 C 0.265321 0.020536 -0.059782 0.308993 4.660096 0.672675 6 O -0.076619 0.005039 0.001652 -0.113117 0.672675 7.831412 7 C 0.008871 0.002543 -0.051248 0.252333 -0.046291 0.014404 8 H -0.000326 -0.000105 0.004039 -0.034160 -0.006396 0.002092 9 H -0.000326 -0.000105 0.004039 -0.034160 -0.006396 0.002092 10 H -0.000866 0.003858 -0.016221 -0.035338 0.007926 0.000964 11 O 0.006114 -0.079204 0.669927 -0.103917 0.001549 -0.000164 12 H -0.008325 0.377237 -0.013214 0.002492 -0.001155 -0.000049 13 H -0.008325 0.377237 -0.013214 0.002492 -0.001155 -0.000049 14 H 0.375129 -0.008447 -0.000823 0.001789 -0.011556 0.002838 15 H 0.375129 -0.008447 -0.000823 0.001789 -0.011556 0.002838 7 8 9 10 11 12 1 C 0.008871 -0.000326 -0.000326 -0.000866 0.006114 -0.008325 2 C 0.002543 -0.000105 -0.000105 0.003858 -0.079204 0.377237 3 C -0.051248 0.004039 0.004039 -0.016221 0.669927 -0.013214 4 N 0.252333 -0.034160 -0.034160 -0.035338 -0.103917 0.002492 5 C -0.046291 -0.006396 -0.006396 0.007926 0.001549 -0.001155 6 O 0.014404 0.002092 0.002092 0.000964 -0.000164 -0.000049 7 C 4.873320 0.410571 0.410571 0.407346 -0.010267 -0.000107 8 H 0.410571 0.530247 -0.027271 -0.021235 0.000413 -0.000018 9 H 0.410571 -0.027271 0.530247 -0.021235 0.000413 0.000070 10 H 0.407346 -0.021235 -0.021235 0.489460 0.019627 -0.000079 11 O -0.010267 0.000413 0.000413 0.019627 7.841497 0.002943 12 H -0.000107 -0.000018 0.000070 -0.000079 0.002943 0.528167 13 H -0.000107 0.000070 -0.000018 -0.000079 0.002943 -0.013875 14 H -0.000085 0.000114 -0.000069 0.000029 -0.000058 0.000924 15 H -0.000085 -0.000069 0.000114 0.000029 -0.000058 -0.007750 13 14 15 1 C -0.008325 0.375129 0.375129 2 C 0.377237 -0.008447 -0.008447 3 C -0.013214 -0.000823 -0.000823 4 N 0.002492 0.001789 0.001789 5 C -0.001155 -0.011556 -0.011556 6 O -0.000049 0.002838 0.002838 7 C -0.000107 -0.000085 -0.000085 8 H 0.000070 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000079 0.000029 0.000029 11 O 0.002943 -0.000058 -0.000058 12 H -0.013875 0.000924 -0.007750 13 H 0.528167 -0.007750 0.000924 14 H -0.007750 0.530290 -0.014393 15 H 0.000924 -0.014393 0.530290 Mulliken charges: 1 1 C -0.163244 2 C -0.166675 3 C 0.210609 4 N -0.097849 5 C 0.207190 6 O -0.346007 7 C -0.271767 8 H 0.142035 9 H 0.142035 10 H 0.165813 11 O -0.351758 12 H 0.132741 13 H 0.132741 14 H 0.132069 15 H 0.132069 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100894 2 C 0.098806 3 C 0.210609 4 N -0.097849 5 C 0.207190 6 O -0.346007 7 C 0.178115 11 O -0.351758 APT charges: 1 1 C -0.056771 2 C -0.050208 3 C 1.123788 4 N -0.938229 5 C 1.115190 6 O -0.798236 7 C 0.266727 8 H 0.000872 9 H 0.000872 10 H 0.054789 11 O -0.810319 12 H 0.022911 13 H 0.022911 14 H 0.022852 15 H 0.022852 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011068 2 C -0.004386 3 C 1.123788 4 N -0.938229 5 C 1.115190 6 O -0.798236 7 C 0.323260 11 O -0.810319 Electronic spatial extent (au): = 870.0544 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0269 Y= -1.6151 Z= 0.0000 Tot= 1.6153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8686 ZZ= -44.0575 XY= -0.0600 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5475 YY= 9.8682 ZZ= 4.6793 XY= -0.0600 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5812 YYY= 5.8187 ZZZ= 0.0000 XYY= -0.2043 XXY= -8.2171 XXZ= 0.0000 XZZ= 0.7096 YZZ= -1.2010 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.1275 YYYY= -468.9937 ZZZZ= -60.0989 XXXY= -3.0649 XXXZ= -0.0000 YYYX= -1.4633 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.7759 XXZZ= -96.1162 YYZZ= -83.6787 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5448 N-N= 3.785665346935D+02 E-N=-1.692109708224D+03 KE= 3.982594678974D+02 Exact polarizability: 80.580 0.679 73.257 0.000 -0.000 47.942 Approx polarizability: 92.019 0.647 72.633 -0.000 -0.000 57.787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16443. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131221 -0.000540403 -0.000000000 2 6 -0.000113918 -0.000512036 -0.000000000 3 6 -0.000329266 -0.000020385 0.000000000 4 7 0.000004672 0.000114985 0.000000000 5 6 0.000324788 -0.000041071 0.000000000 6 8 0.000416059 0.000261106 -0.000000000 7 6 0.000010202 0.000552253 -0.000000000 8 1 -0.000000392 0.000046955 0.000000808 9 1 -0.000000392 0.000046955 -0.000000808 10 1 0.000001310 0.000047631 0.000000000 11 8 -0.000442614 0.000257486 -0.000000000 12 1 -0.000002805 -0.000051851 0.000000299 13 1 -0.000002805 -0.000051851 -0.000000299 14 1 0.000001970 -0.000054888 0.000000062 15 1 0.000001970 -0.000054888 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552253 RMS 0.000190924 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.2348576531 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.2277764852 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.40D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000030 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014762426 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32443956D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.82D-01 8.14D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.32D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.05D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.96D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24158 -19.24107 -14.49559 -10.41055 -10.40896 Alpha occ. eigenvalues -- -10.32578 -10.31601 -10.31563 -1.18303 -1.16124 Alpha occ. eigenvalues -- -1.06902 -0.93062 -0.82026 -0.80107 -0.72677 Alpha occ. eigenvalues -- -0.64989 -0.61298 -0.57854 -0.56616 -0.55117 Alpha occ. eigenvalues -- -0.53004 -0.51855 -0.51036 -0.50043 -0.49152 Alpha occ. eigenvalues -- -0.48235 -0.44127 -0.38004 -0.36685 -0.35147 Alpha virt. eigenvalues -- 0.04868 0.08700 0.09791 0.12870 0.14746 Alpha virt. eigenvalues -- 0.16100 0.18164 0.18739 0.19700 0.20244 Alpha virt. eigenvalues -- 0.21855 0.22542 0.23697 0.25283 0.25357 Alpha virt. eigenvalues -- 0.26515 0.29006 0.32262 0.32773 0.35087 Alpha virt. eigenvalues -- 0.36503 0.37291 0.37808 0.39339 0.39839 Alpha virt. eigenvalues -- 0.39905 0.43277 0.44766 0.46420 0.47190 Alpha virt. eigenvalues -- 0.47702 0.49320 0.50005 0.50207 0.50947 Alpha virt. eigenvalues -- 0.52999 0.53040 0.54246 0.54399 0.57215 Alpha virt. eigenvalues -- 0.58383 0.60518 0.61632 0.62974 0.63991 Alpha virt. eigenvalues -- 0.64171 0.65682 0.66959 0.68990 0.74375 Alpha virt. eigenvalues -- 0.75638 0.76911 0.79766 0.81125 0.82858 Alpha virt. eigenvalues -- 0.86081 0.88364 0.90017 0.93984 0.94068 Alpha virt. eigenvalues -- 0.95894 0.98412 1.01688 1.02934 1.05082 Alpha virt. eigenvalues -- 1.06156 1.06784 1.09268 1.11517 1.12032 Alpha virt. eigenvalues -- 1.12228 1.13701 1.18294 1.19946 1.22145 Alpha virt. eigenvalues -- 1.27704 1.29303 1.33305 1.38859 1.41952 Alpha virt. eigenvalues -- 1.44556 1.47602 1.50518 1.51742 1.56382 Alpha virt. eigenvalues -- 1.57203 1.58196 1.59176 1.59966 1.62690 Alpha virt. eigenvalues -- 1.63094 1.64805 1.64806 1.67426 1.71065 Alpha virt. eigenvalues -- 1.73196 1.74355 1.75013 1.77163 1.79587 Alpha virt. eigenvalues -- 1.83752 1.84624 1.89158 1.89600 1.92076 Alpha virt. eigenvalues -- 1.95376 1.98938 2.01611 2.02518 2.04875 Alpha virt. eigenvalues -- 2.08497 2.09516 2.11180 2.14292 2.14314 Alpha virt. eigenvalues -- 2.20688 2.26159 2.28241 2.29333 2.30143 Alpha virt. eigenvalues -- 2.30383 2.35745 2.36107 2.40475 2.40604 Alpha virt. eigenvalues -- 2.43145 2.46472 2.48164 2.49552 2.50448 Alpha virt. eigenvalues -- 2.52103 2.56090 2.56736 2.57681 2.61287 Alpha virt. eigenvalues -- 2.65862 2.66221 2.68875 2.70458 2.72303 Alpha virt. eigenvalues -- 2.78448 2.80506 2.80632 2.88087 2.89755 Alpha virt. eigenvalues -- 2.91073 2.94514 2.95218 2.97245 2.97772 Alpha virt. eigenvalues -- 3.00321 3.03605 3.03875 3.04492 3.05665 Alpha virt. eigenvalues -- 3.10642 3.12823 3.14588 3.15063 3.18449 Alpha virt. eigenvalues -- 3.23246 3.23397 3.24594 3.27136 3.29156 Alpha virt. eigenvalues -- 3.29747 3.30250 3.31846 3.32082 3.33538 Alpha virt. eigenvalues -- 3.37041 3.38992 3.41869 3.42525 3.42945 Alpha virt. eigenvalues -- 3.46912 3.48558 3.50840 3.52271 3.58009 Alpha virt. eigenvalues -- 3.59388 3.59724 3.61860 3.61945 3.67185 Alpha virt. eigenvalues -- 3.69252 3.71352 3.73436 3.86402 3.87331 Alpha virt. eigenvalues -- 3.90244 3.92637 3.93268 3.99157 3.99812 Alpha virt. eigenvalues -- 4.08128 4.12955 4.15282 4.17074 4.21356 Alpha virt. eigenvalues -- 4.25260 4.26137 4.30684 4.31593 4.34015 Alpha virt. eigenvalues -- 4.37529 4.42487 4.47377 4.52348 4.54146 Alpha virt. eigenvalues -- 4.63177 4.67322 4.82217 4.86399 4.90530 Alpha virt. eigenvalues -- 4.90551 4.91401 5.04539 5.05914 5.16391 Alpha virt. eigenvalues -- 5.19775 5.23317 5.25189 5.33673 5.33804 Alpha virt. eigenvalues -- 5.34745 5.38493 5.41300 5.64582 5.70278 Alpha virt. eigenvalues -- 5.74308 5.78259 5.80282 5.81508 5.95098 Alpha virt. eigenvalues -- 6.12228 6.26527 6.27581 6.45160 6.45938 Alpha virt. eigenvalues -- 6.49098 6.56307 6.63361 6.63996 6.81646 Alpha virt. eigenvalues -- 6.89131 6.91008 6.98401 7.12262 7.16762 Alpha virt. eigenvalues -- 7.19467 7.20492 22.53508 22.55523 22.65797 Alpha virt. eigenvalues -- 23.29072 23.64666 32.94570 44.03360 44.04010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247690 0.065350 0.003385 -0.090081 0.266565 -0.076213 2 C 0.065350 5.263042 0.265723 -0.116472 0.019683 0.004977 3 C 0.003385 0.265723 4.648784 0.346199 -0.059175 0.001645 4 N -0.090081 -0.116472 0.346199 6.708545 0.309238 -0.112946 5 C 0.266565 0.019683 -0.059175 0.309238 4.658668 0.671942 6 O -0.076213 0.004977 0.001645 -0.112946 0.671942 7.831607 7 C 0.008834 0.002586 -0.050920 0.252496 -0.046015 0.014403 8 H -0.000325 -0.000103 0.004013 -0.034047 -0.006345 0.002078 9 H -0.000325 -0.000103 0.004013 -0.034047 -0.006345 0.002078 10 H -0.000851 0.003809 -0.016104 -0.035187 0.007862 0.000959 11 O 0.006050 -0.078824 0.669215 -0.103733 0.001540 -0.000163 12 H -0.008495 0.377384 -0.013182 0.002465 -0.001105 -0.000049 13 H -0.008495 0.377384 -0.013182 0.002465 -0.001105 -0.000049 14 H 0.375315 -0.008616 -0.000779 0.001768 -0.011536 0.002830 15 H 0.375315 -0.008616 -0.000779 0.001768 -0.011536 0.002830 7 8 9 10 11 12 1 C 0.008834 -0.000325 -0.000325 -0.000851 0.006050 -0.008495 2 C 0.002586 -0.000103 -0.000103 0.003809 -0.078824 0.377384 3 C -0.050920 0.004013 0.004013 -0.016104 0.669215 -0.013182 4 N 0.252496 -0.034047 -0.034047 -0.035187 -0.103733 0.002465 5 C -0.046015 -0.006345 -0.006345 0.007862 0.001540 -0.001105 6 O 0.014403 0.002078 0.002078 0.000959 -0.000163 -0.000049 7 C 4.872829 0.410497 0.410497 0.407255 -0.010145 -0.000108 8 H 0.410497 0.530097 -0.027264 -0.021241 0.000409 -0.000018 9 H 0.410497 -0.027264 0.530097 -0.021241 0.000409 0.000069 10 H 0.407255 -0.021241 -0.021241 0.489444 0.019538 -0.000078 11 O -0.010145 0.000409 0.000409 0.019538 7.841619 0.002938 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002938 0.528127 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002938 -0.013972 14 H -0.000087 0.000112 -0.000068 0.000028 -0.000058 0.000933 15 H -0.000087 -0.000068 0.000112 0.000028 -0.000058 -0.007726 13 14 15 1 C -0.008495 0.375315 0.375315 2 C 0.377384 -0.008616 -0.008616 3 C -0.013182 -0.000779 -0.000779 4 N 0.002465 0.001768 0.001768 5 C -0.001105 -0.011536 -0.011536 6 O -0.000049 0.002830 0.002830 7 C -0.000108 -0.000087 -0.000087 8 H 0.000069 0.000112 -0.000068 9 H -0.000018 -0.000068 0.000112 10 H -0.000078 0.000028 0.000028 11 O 0.002938 -0.000058 -0.000058 12 H -0.013972 0.000933 -0.007726 13 H 0.528127 -0.007726 0.000933 14 H -0.007726 0.530209 -0.014484 15 H 0.000933 -0.014484 0.530209 Mulliken charges: 1 1 C -0.163720 2 C -0.167206 3 C 0.211146 4 N -0.098429 5 C 0.207663 6 O -0.345927 7 C -0.271928 8 H 0.142134 9 H 0.142134 10 H 0.165857 11 O -0.351676 12 H 0.132817 13 H 0.132817 14 H 0.132158 15 H 0.132158 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100597 2 C 0.098428 3 C 0.211146 4 N -0.098429 5 C 0.207663 6 O -0.345927 7 C 0.178197 11 O -0.351676 APT charges: 1 1 C -0.056214 2 C -0.049661 3 C 1.123825 4 N -0.938860 5 C 1.115271 6 O -0.798171 7 C 0.267127 8 H 0.000845 9 H 0.000845 10 H 0.054526 11 O -0.810165 12 H 0.022678 13 H 0.022678 14 H 0.022637 15 H 0.022637 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010940 2 C -0.004305 3 C 1.123825 4 N -0.938860 5 C 1.115271 6 O -0.798171 7 C 0.323344 11 O -0.810165 Electronic spatial extent (au): = 871.4763 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0264 Y= -1.6165 Z= -0.0000 Tot= 1.6167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2841 YY= -38.8433 ZZ= -44.0741 XY= -0.0603 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5503 YY= 9.8905 ZZ= 4.6597 XY= -0.0603 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5792 YYY= 5.8518 ZZZ= -0.0000 XYY= -0.2016 XXY= -8.2244 XXZ= -0.0000 XZZ= 0.7105 YZZ= -1.1937 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.9353 YYYY= -469.8953 ZZZZ= -60.1300 XXXY= -3.0636 XXXZ= 0.0000 YYYX= -1.4626 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -167.0704 XXZZ= -96.2368 YYZZ= -83.8572 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5486 N-N= 3.782277764852D+02 E-N=-1.691416479528D+03 KE= 3.982345437888D+02 Exact polarizability: 80.671 0.677 73.391 0.000 0.000 47.972 Approx polarizability: 92.130 0.645 72.765 0.000 -0.000 57.817 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131680 0.000535273 0.000000000 2 6 0.000113898 0.000510152 0.000000000 3 6 0.000326420 0.000022821 -0.000000000 4 7 -0.000004271 -0.000115146 -0.000000000 5 6 -0.000321940 0.000042512 -0.000000000 6 8 -0.000415050 -0.000262330 0.000000000 7 6 -0.000008855 -0.000549058 0.000000000 8 1 0.000001892 -0.000047315 -0.000000802 9 1 0.000001892 -0.000047315 0.000000802 10 1 0.000000051 -0.000046733 -0.000000000 11 8 0.000441787 -0.000255829 0.000000000 12 1 0.000001262 0.000052119 -0.000000058 13 1 0.000001262 0.000052119 0.000000058 14 1 -0.000003334 0.000054366 0.000000049 15 1 -0.000003334 0.000054366 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549058 RMS 0.000189981 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039894807 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969067585 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 0.000099 Rot= 1.000000 0.000034 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014761174 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32478789D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25355 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39847 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50018 0.50226 0.50959 Alpha virt. eigenvalues -- 0.53036 0.53039 0.54278 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64002 Alpha virt. eigenvalues -- 0.64194 0.65680 0.66955 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75664 0.76907 0.79790 0.81155 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88366 0.90040 0.93991 0.94077 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06159 1.06817 1.09312 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13736 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27718 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59196 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64793 1.64821 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77184 1.79561 Alpha virt. eigenvalues -- 1.83764 1.84662 1.89207 1.89627 1.92079 Alpha virt. eigenvalues -- 1.95417 1.99041 2.01633 2.02553 2.04943 Alpha virt. eigenvalues -- 2.08526 2.09572 2.11237 2.14298 2.14417 Alpha virt. eigenvalues -- 2.20749 2.26214 2.28287 2.29414 2.30211 Alpha virt. eigenvalues -- 2.30436 2.35804 2.36150 2.40528 2.40650 Alpha virt. eigenvalues -- 2.43202 2.46503 2.48227 2.49563 2.50474 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57673 2.61295 Alpha virt. eigenvalues -- 2.65886 2.66256 2.68931 2.70461 2.72331 Alpha virt. eigenvalues -- 2.78487 2.80520 2.80661 2.88140 2.89765 Alpha virt. eigenvalues -- 2.91123 2.94539 2.95292 2.97299 2.97809 Alpha virt. eigenvalues -- 3.00360 3.03630 3.03895 3.04533 3.05679 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14593 3.15119 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23455 3.24657 3.27194 3.29187 Alpha virt. eigenvalues -- 3.29781 3.30308 3.31885 3.32116 3.33624 Alpha virt. eigenvalues -- 3.37079 3.39052 3.41928 3.42539 3.43006 Alpha virt. eigenvalues -- 3.46961 3.48639 3.50965 3.52377 3.58073 Alpha virt. eigenvalues -- 3.59454 3.59765 3.61950 3.62080 3.67365 Alpha virt. eigenvalues -- 3.69364 3.71521 3.73503 3.86456 3.87427 Alpha virt. eigenvalues -- 3.90371 3.92729 3.93382 3.99183 3.99876 Alpha virt. eigenvalues -- 4.08264 4.13091 4.15426 4.17170 4.21470 Alpha virt. eigenvalues -- 4.25295 4.26091 4.30760 4.31715 4.34110 Alpha virt. eigenvalues -- 4.37592 4.42638 4.47417 4.52557 4.54224 Alpha virt. eigenvalues -- 4.63301 4.67395 4.82362 4.86545 4.90608 Alpha virt. eigenvalues -- 4.90700 4.91531 5.04586 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38577 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80403 5.81636 5.95237 Alpha virt. eigenvalues -- 6.12359 6.26629 6.27671 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98625 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53678 22.55764 22.65970 Alpha virt. eigenvalues -- 23.29455 23.65152 32.94783 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249655 0.063788 0.003702 -0.090232 0.265942 -0.076416 2 C 0.063788 5.264777 0.265229 -0.116700 0.020111 0.005008 3 C 0.003702 0.265229 4.649389 0.346252 -0.059474 0.001648 4 N -0.090232 -0.116700 0.346252 6.709105 0.309112 -0.113032 5 C 0.265942 0.020111 -0.059474 0.309112 4.659383 0.672307 6 O -0.076416 0.005008 0.001648 -0.113032 0.672307 7.831511 7 C 0.008853 0.002565 -0.051083 0.252415 -0.046152 0.014403 8 H -0.000325 -0.000099 0.003983 -0.034131 -0.006376 0.002084 9 H -0.000325 -0.000109 0.004069 -0.034076 -0.006364 0.002085 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079014 0.669569 -0.103825 0.001545 -0.000163 12 H -0.008658 0.377739 -0.013259 0.002447 -0.001001 -0.000048 13 H -0.008160 0.376880 -0.013140 0.002510 -0.001259 -0.000051 14 H 0.374804 -0.008298 -0.000909 0.001800 -0.011493 0.002852 15 H 0.375637 -0.008763 -0.000693 0.001756 -0.011600 0.002816 7 8 9 10 11 12 1 C 0.008853 -0.000325 -0.000325 -0.000859 0.006082 -0.008658 2 C 0.002565 -0.000099 -0.000109 0.003834 -0.079014 0.377739 3 C -0.051083 0.003983 0.004069 -0.016162 0.669569 -0.013259 4 N 0.252415 -0.034131 -0.034076 -0.035263 -0.103825 0.002447 5 C -0.046152 -0.006376 -0.006364 0.007894 0.001545 -0.001001 6 O 0.014403 0.002084 0.002085 0.000962 -0.000163 -0.000048 7 C 4.873073 0.410601 0.410467 0.407300 -0.010206 -0.000108 8 H 0.410601 0.530214 -0.027267 -0.021250 0.000412 -0.000018 9 H 0.410467 -0.027267 0.530130 -0.021226 0.000410 0.000069 10 H 0.407300 -0.021250 -0.021226 0.489452 0.019583 -0.000077 11 O -0.010206 0.000412 0.000410 0.019583 7.841560 0.002918 12 H -0.000108 -0.000018 0.000069 -0.000077 0.002918 0.527401 13 H -0.000108 0.000069 -0.000018 -0.000079 0.002963 -0.013924 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000060 0.000930 15 H -0.000086 -0.000069 0.000113 0.000028 -0.000056 -0.007568 13 14 15 1 C -0.008160 0.374804 0.375637 2 C 0.376880 -0.008298 -0.008763 3 C -0.013140 -0.000909 -0.000693 4 N 0.002510 0.001800 0.001756 5 C -0.001259 -0.011493 -0.011600 6 O -0.000051 0.002852 0.002816 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000069 9 H -0.000018 -0.000068 0.000113 10 H -0.000079 0.000028 0.000028 11 O 0.002963 -0.000060 -0.000056 12 H -0.013924 0.000930 -0.007568 13 H 0.528895 -0.007911 0.000929 14 H -0.007911 0.530987 -0.014439 15 H 0.000929 -0.014439 0.529514 Mulliken charges: 1 1 C -0.163487 2 C -0.166946 3 C 0.210879 4 N -0.098139 5 C 0.207428 6 O -0.345967 7 C -0.271848 8 H 0.142057 9 H 0.142112 10 H 0.165835 11 O -0.351717 12 H 0.133159 13 H 0.132403 14 H 0.131751 15 H 0.132481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100745 2 C 0.098616 3 C 0.210879 4 N -0.098139 5 C 0.207428 6 O -0.345967 7 C 0.178156 11 O -0.351717 APT charges: 1 1 C -0.056491 2 C -0.049933 3 C 1.123803 4 N -0.938542 5 C 1.115227 6 O -0.798202 7 C 0.266927 8 H 0.000822 9 H 0.000895 10 H 0.054657 11 O -0.810240 12 H 0.023030 13 H 0.022558 14 H 0.022511 15 H 0.022978 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011003 2 C -0.004344 3 C 1.123803 4 N -0.938542 5 C 1.115227 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0050 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= -0.0002 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5488 YY= 9.8793 ZZ= 4.6695 XY= -0.0602 XZ= -0.0002 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8355 ZZZ= 0.0030 XYY= -0.2030 XXY= -8.2208 XXZ= -0.0267 XZZ= 0.7100 YZZ= -1.1973 YYZ= -0.0138 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4456 ZZZZ= -60.1148 XXXY= -3.0642 XXXZ= -0.0001 YYYX= -1.4629 YYYZ= 0.0155 ZZZX= -0.0003 ZZZY= -0.0223 XXYY= -166.9230 XXZZ= -96.1767 YYZZ= -83.7682 XXYZ= 0.0636 YYXZ= -0.0029 ZZXY= 1.5467 N-N= 3.783969067585D+02 E-N=-1.691762547715D+03 KE= 3.982469423690D+02 Exact polarizability: 80.626 0.678 73.324 -0.000 -0.015 47.958 Approx polarizability: 92.075 0.646 72.699 -0.000 -0.026 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004408 -0.000003992 0.000399362 2 6 -0.000004716 -0.000002380 0.000407896 3 6 -0.000000362 0.000000772 -0.000624931 4 7 0.000000221 -0.000000178 0.000338294 5 6 0.000000334 0.000000284 -0.000622585 6 8 -0.000000384 -0.000001069 0.000195439 7 6 0.000000707 -0.000000225 0.000036865 8 1 0.000000449 0.000018760 -0.000005051 9 1 0.000000970 -0.000019192 -0.000004949 10 1 0.000000714 0.000000428 -0.000005628 11 8 0.000000524 0.000000356 0.000195140 12 1 0.000176377 0.000041515 -0.000073479 13 1 -0.000175742 -0.000037901 -0.000081738 14 1 0.000174050 -0.000037607 -0.000081244 15 1 -0.000177550 0.000040427 -0.000073390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624931 RMS 0.000179571 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039894800 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969067578 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 -0.000000 -0.000099 Rot= 1.000000 -0.000034 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014761174 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32478789D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44119 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25355 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39847 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50018 0.50226 0.50959 Alpha virt. eigenvalues -- 0.53036 0.53039 0.54278 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64002 Alpha virt. eigenvalues -- 0.64194 0.65680 0.66955 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75664 0.76907 0.79790 0.81155 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88366 0.90040 0.93991 0.94077 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06159 1.06817 1.09312 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13736 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27718 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59196 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64793 1.64821 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75036 1.77184 1.79561 Alpha virt. eigenvalues -- 1.83764 1.84662 1.89207 1.89627 1.92079 Alpha virt. eigenvalues -- 1.95417 1.99041 2.01633 2.02553 2.04943 Alpha virt. eigenvalues -- 2.08526 2.09572 2.11237 2.14298 2.14417 Alpha virt. eigenvalues -- 2.20749 2.26214 2.28287 2.29414 2.30211 Alpha virt. eigenvalues -- 2.30436 2.35804 2.36150 2.40528 2.40650 Alpha virt. eigenvalues -- 2.43202 2.46503 2.48227 2.49563 2.50474 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57673 2.61295 Alpha virt. eigenvalues -- 2.65886 2.66256 2.68931 2.70461 2.72331 Alpha virt. eigenvalues -- 2.78487 2.80520 2.80661 2.88140 2.89765 Alpha virt. eigenvalues -- 2.91123 2.94539 2.95292 2.97299 2.97809 Alpha virt. eigenvalues -- 3.00360 3.03630 3.03895 3.04533 3.05679 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14593 3.15119 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23455 3.24657 3.27194 3.29187 Alpha virt. eigenvalues -- 3.29781 3.30308 3.31885 3.32116 3.33624 Alpha virt. eigenvalues -- 3.37079 3.39052 3.41928 3.42539 3.43006 Alpha virt. eigenvalues -- 3.46961 3.48639 3.50965 3.52377 3.58073 Alpha virt. eigenvalues -- 3.59454 3.59765 3.61950 3.62080 3.67365 Alpha virt. eigenvalues -- 3.69364 3.71521 3.73503 3.86456 3.87427 Alpha virt. eigenvalues -- 3.90371 3.92729 3.93382 3.99183 3.99876 Alpha virt. eigenvalues -- 4.08264 4.13091 4.15426 4.17170 4.21470 Alpha virt. eigenvalues -- 4.25295 4.26091 4.30760 4.31715 4.34110 Alpha virt. eigenvalues -- 4.37592 4.42638 4.47417 4.52557 4.54224 Alpha virt. eigenvalues -- 4.63301 4.67395 4.82362 4.86545 4.90608 Alpha virt. eigenvalues -- 4.90700 4.91531 5.04586 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38577 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80403 5.81636 5.95237 Alpha virt. eigenvalues -- 6.12359 6.26629 6.27671 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98625 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53678 22.55764 22.65970 Alpha virt. eigenvalues -- 23.29455 23.65152 32.94783 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249655 0.063788 0.003702 -0.090232 0.265942 -0.076416 2 C 0.063788 5.264777 0.265229 -0.116700 0.020111 0.005008 3 C 0.003702 0.265229 4.649389 0.346252 -0.059474 0.001648 4 N -0.090232 -0.116700 0.346252 6.709105 0.309112 -0.113032 5 C 0.265942 0.020111 -0.059474 0.309112 4.659383 0.672307 6 O -0.076416 0.005008 0.001648 -0.113032 0.672307 7.831511 7 C 0.008853 0.002565 -0.051083 0.252415 -0.046152 0.014403 8 H -0.000325 -0.000109 0.004069 -0.034076 -0.006364 0.002085 9 H -0.000325 -0.000099 0.003983 -0.034131 -0.006376 0.002084 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079014 0.669569 -0.103825 0.001545 -0.000163 12 H -0.008160 0.376880 -0.013140 0.002510 -0.001259 -0.000051 13 H -0.008658 0.377739 -0.013259 0.002447 -0.001001 -0.000048 14 H 0.375637 -0.008763 -0.000693 0.001756 -0.011600 0.002816 15 H 0.374804 -0.008298 -0.000909 0.001800 -0.011493 0.002852 7 8 9 10 11 12 1 C 0.008853 -0.000325 -0.000325 -0.000859 0.006082 -0.008160 2 C 0.002565 -0.000109 -0.000099 0.003834 -0.079014 0.376880 3 C -0.051083 0.004069 0.003983 -0.016162 0.669569 -0.013140 4 N 0.252415 -0.034076 -0.034131 -0.035263 -0.103825 0.002510 5 C -0.046152 -0.006364 -0.006376 0.007894 0.001545 -0.001259 6 O 0.014403 0.002085 0.002084 0.000962 -0.000163 -0.000051 7 C 4.873073 0.410467 0.410601 0.407300 -0.010206 -0.000108 8 H 0.410467 0.530130 -0.027267 -0.021226 0.000410 -0.000018 9 H 0.410601 -0.027267 0.530214 -0.021250 0.000412 0.000069 10 H 0.407300 -0.021226 -0.021250 0.489452 0.019583 -0.000079 11 O -0.010206 0.000410 0.000412 0.019583 7.841560 0.002963 12 H -0.000108 -0.000018 0.000069 -0.000079 0.002963 0.528895 13 H -0.000108 0.000069 -0.000018 -0.000077 0.002918 -0.013924 14 H -0.000086 0.000113 -0.000069 0.000028 -0.000056 0.000929 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000060 -0.007911 13 14 15 1 C -0.008658 0.375637 0.374804 2 C 0.377739 -0.008763 -0.008298 3 C -0.013259 -0.000693 -0.000909 4 N 0.002447 0.001756 0.001800 5 C -0.001001 -0.011600 -0.011493 6 O -0.000048 0.002816 0.002852 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000069 0.000113 10 H -0.000077 0.000028 0.000028 11 O 0.002918 -0.000056 -0.000060 12 H -0.013924 0.000929 -0.007911 13 H 0.527401 -0.007568 0.000930 14 H -0.007568 0.529514 -0.014439 15 H 0.000930 -0.014439 0.530987 Mulliken charges: 1 1 C -0.163487 2 C -0.166946 3 C 0.210879 4 N -0.098139 5 C 0.207428 6 O -0.345967 7 C -0.271848 8 H 0.142112 9 H 0.142057 10 H 0.165835 11 O -0.351717 12 H 0.132403 13 H 0.133159 14 H 0.132481 15 H 0.131751 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100745 2 C 0.098616 3 C 0.210879 4 N -0.098139 5 C 0.207428 6 O -0.345967 7 C 0.178156 11 O -0.351717 APT charges: 1 1 C -0.056491 2 C -0.049933 3 C 1.123803 4 N -0.938542 5 C 1.115227 6 O -0.798202 7 C 0.266927 8 H 0.000895 9 H 0.000822 10 H 0.054657 11 O -0.810240 12 H 0.022558 13 H 0.023030 14 H 0.022978 15 H 0.022511 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011003 2 C -0.004344 3 C 1.123803 4 N -0.938542 5 C 1.115227 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0050 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= 0.0002 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5488 YY= 9.8793 ZZ= 4.6695 XY= -0.0602 XZ= 0.0002 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8355 ZZZ= -0.0030 XYY= -0.2030 XXY= -8.2208 XXZ= 0.0267 XZZ= 0.7100 YZZ= -1.1973 YYZ= 0.0138 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4456 ZZZZ= -60.1148 XXXY= -3.0642 XXXZ= 0.0001 YYYX= -1.4629 YYYZ= -0.0155 ZZZX= 0.0003 ZZZY= 0.0223 XXYY= -166.9230 XXZZ= -96.1767 YYZZ= -83.7682 XXYZ= -0.0636 YYXZ= 0.0029 ZZXY= 1.5467 N-N= 3.783969067578D+02 E-N=-1.691762547713D+03 KE= 3.982469423690D+02 Exact polarizability: 80.626 0.678 73.324 0.000 0.015 47.958 Approx polarizability: 92.075 0.646 72.699 0.000 0.026 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004408 -0.000003992 -0.000399362 2 6 -0.000004716 -0.000002380 -0.000407896 3 6 -0.000000362 0.000000772 0.000624931 4 7 0.000000221 -0.000000178 -0.000338294 5 6 0.000000334 0.000000284 0.000622585 6 8 -0.000000384 -0.000001069 -0.000195439 7 6 0.000000707 -0.000000225 -0.000036865 8 1 0.000000970 -0.000019192 0.000004949 9 1 0.000000449 0.000018760 0.000005051 10 1 0.000000714 0.000000428 0.000005628 11 8 0.000000524 0.000000356 -0.000195140 12 1 -0.000175742 -0.000037901 0.000081738 13 1 0.000176377 0.000041515 0.000073479 14 1 -0.000177550 0.000040427 0.000073390 15 1 0.000174050 -0.000037607 0.000081244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624931 RMS 0.000179571 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4028548344 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3957705381 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000022 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014759642 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32606953D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.63D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.18D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.30D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.87D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 338 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24122 -19.24117 -14.49556 -10.41007 -10.40903 Alpha occ. eigenvalues -- -10.32573 -10.31576 -10.31553 -1.18327 -1.16130 Alpha occ. eigenvalues -- -1.06942 -0.93098 -0.82042 -0.80126 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57863 -0.56616 -0.55129 Alpha occ. eigenvalues -- -0.53014 -0.51866 -0.51037 -0.50048 -0.49172 Alpha occ. eigenvalues -- -0.48225 -0.44118 -0.37996 -0.36685 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08710 0.09788 0.12869 0.14752 Alpha virt. eigenvalues -- 0.16103 0.18166 0.18750 0.19712 0.20245 Alpha virt. eigenvalues -- 0.21857 0.22555 0.23710 0.25285 0.25351 Alpha virt. eigenvalues -- 0.26527 0.29026 0.32257 0.32796 0.35121 Alpha virt. eigenvalues -- 0.36504 0.37338 0.37848 0.39361 0.39846 Alpha virt. eigenvalues -- 0.39910 0.43299 0.44803 0.46436 0.47183 Alpha virt. eigenvalues -- 0.47712 0.49359 0.50013 0.50215 0.50947 Alpha virt. eigenvalues -- 0.53027 0.53040 0.54289 0.54402 0.57233 Alpha virt. eigenvalues -- 0.58389 0.60563 0.61636 0.63009 0.64007 Alpha virt. eigenvalues -- 0.64178 0.65682 0.66958 0.68998 0.74385 Alpha virt. eigenvalues -- 0.75658 0.76894 0.79792 0.81156 0.82856 Alpha virt. eigenvalues -- 0.86108 0.88354 0.90035 0.94026 0.94068 Alpha virt. eigenvalues -- 0.95925 0.98395 1.01667 1.02970 1.05109 Alpha virt. eigenvalues -- 1.06162 1.06824 1.09316 1.11560 1.12044 Alpha virt. eigenvalues -- 1.12268 1.13769 1.18289 1.19985 1.22167 Alpha virt. eigenvalues -- 1.27722 1.29330 1.33351 1.38918 1.41977 Alpha virt. eigenvalues -- 1.44579 1.47646 1.50568 1.51750 1.56407 Alpha virt. eigenvalues -- 1.57224 1.58226 1.59200 1.59976 1.62666 Alpha virt. eigenvalues -- 1.63106 1.64795 1.64828 1.67426 1.71085 Alpha virt. eigenvalues -- 1.73179 1.74399 1.75029 1.77170 1.79563 Alpha virt. eigenvalues -- 1.83771 1.84691 1.89211 1.89604 1.92077 Alpha virt. eigenvalues -- 1.95427 1.99029 2.01604 2.02510 2.04930 Alpha virt. eigenvalues -- 2.08563 2.09560 2.11252 2.14246 2.14472 Alpha virt. eigenvalues -- 2.20806 2.26222 2.28325 2.29473 2.30148 Alpha virt. eigenvalues -- 2.30427 2.35877 2.36167 2.40527 2.40572 Alpha virt. eigenvalues -- 2.43206 2.46521 2.48227 2.49574 2.50548 Alpha virt. eigenvalues -- 2.52155 2.56121 2.56728 2.57712 2.61313 Alpha virt. eigenvalues -- 2.65897 2.66261 2.68907 2.70440 2.72333 Alpha virt. eigenvalues -- 2.78517 2.80532 2.80644 2.88169 2.89772 Alpha virt. eigenvalues -- 2.91045 2.94523 2.95321 2.97315 2.97808 Alpha virt. eigenvalues -- 3.00314 3.03633 3.03882 3.04477 3.05683 Alpha virt. eigenvalues -- 3.10743 3.12844 3.14647 3.15179 3.18503 Alpha virt. eigenvalues -- 3.23309 3.23447 3.24630 3.27219 3.29190 Alpha virt. eigenvalues -- 3.29779 3.30232 3.31905 3.32123 3.33652 Alpha virt. eigenvalues -- 3.37015 3.39053 3.41960 3.42578 3.42881 Alpha virt. eigenvalues -- 3.46960 3.48585 3.50922 3.52471 3.58114 Alpha virt. eigenvalues -- 3.59462 3.59781 3.62009 3.62034 3.67340 Alpha virt. eigenvalues -- 3.69407 3.71546 3.73525 3.86439 3.87417 Alpha virt. eigenvalues -- 3.90425 3.92736 3.93349 3.99190 3.99865 Alpha virt. eigenvalues -- 4.08287 4.13078 4.15434 4.17083 4.21468 Alpha virt. eigenvalues -- 4.25282 4.26103 4.30775 4.31707 4.34078 Alpha virt. eigenvalues -- 4.37624 4.42591 4.47521 4.52555 4.54207 Alpha virt. eigenvalues -- 4.63291 4.67402 4.82372 4.86432 4.90611 Alpha virt. eigenvalues -- 4.90866 4.91522 5.04594 5.06054 5.16449 Alpha virt. eigenvalues -- 5.19885 5.23362 5.25227 5.33703 5.33849 Alpha virt. eigenvalues -- 5.34794 5.38592 5.41346 5.64657 5.70495 Alpha virt. eigenvalues -- 5.74385 5.78359 5.80342 5.81643 5.95219 Alpha virt. eigenvalues -- 6.12336 6.26627 6.27671 6.45221 6.45966 Alpha virt. eigenvalues -- 6.49134 6.56442 6.63434 6.64087 6.81795 Alpha virt. eigenvalues -- 6.89149 6.91036 6.98629 7.12329 7.16855 Alpha virt. eigenvalues -- 7.19532 7.20575 22.53684 22.55767 22.65974 Alpha virt. eigenvalues -- 23.29475 23.65138 32.94772 44.03461 44.04059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248952 0.063283 0.004168 -0.090014 0.266390 -0.076473 2 C 0.063283 5.267128 0.264143 -0.117124 0.020032 0.005020 3 C 0.004168 0.264143 4.649459 0.346490 -0.059602 0.001658 4 N -0.090014 -0.117124 0.346490 6.709291 0.309222 -0.112630 5 C 0.266390 0.020032 -0.059602 0.309222 4.659237 0.671879 6 O -0.076473 0.005020 0.001658 -0.112630 0.671879 7.831294 7 C 0.008752 0.002712 -0.051036 0.252065 -0.046081 0.014360 8 H -0.000316 -0.000108 0.004022 -0.034244 -0.006418 0.002106 9 H -0.000316 -0.000108 0.004022 -0.034244 -0.006418 0.002106 10 H -0.000848 0.003793 -0.016036 -0.034988 0.007865 0.000959 11 O 0.006074 -0.079066 0.670108 -0.104279 0.001539 -0.000163 12 H -0.008372 0.377229 -0.013279 0.002499 -0.001120 -0.000049 13 H -0.008372 0.377229 -0.013279 0.002499 -0.001120 -0.000049 14 H 0.375229 -0.008528 -0.000825 0.001760 -0.011439 0.002826 15 H 0.375229 -0.008528 -0.000825 0.001760 -0.011439 0.002826 7 8 9 10 11 12 1 C 0.008752 -0.000316 -0.000316 -0.000848 0.006074 -0.008372 2 C 0.002712 -0.000108 -0.000108 0.003793 -0.079066 0.377229 3 C -0.051036 0.004022 0.004022 -0.016036 0.670108 -0.013279 4 N 0.252065 -0.034244 -0.034244 -0.034988 -0.104279 0.002499 5 C -0.046081 -0.006418 -0.006418 0.007865 0.001539 -0.001120 6 O 0.014360 0.002106 0.002106 0.000959 -0.000163 -0.000049 7 C 4.873038 0.410626 0.410626 0.407264 -0.009958 -0.000110 8 H 0.410626 0.530313 -0.027361 -0.021194 0.000408 -0.000019 9 H 0.410626 -0.027361 0.530313 -0.021194 0.000408 0.000070 10 H 0.407264 -0.021194 -0.021194 0.488944 0.019438 -0.000078 11 O -0.009958 0.000408 0.000408 0.019438 7.841770 0.002954 12 H -0.000110 -0.000019 0.000070 -0.000078 0.002954 0.528227 13 H -0.000110 0.000070 -0.000019 -0.000078 0.002954 -0.013904 14 H -0.000083 0.000113 -0.000069 0.000028 -0.000058 0.000928 15 H -0.000083 -0.000069 0.000113 0.000028 -0.000058 -0.007739 13 14 15 1 C -0.008372 0.375229 0.375229 2 C 0.377229 -0.008528 -0.008528 3 C -0.013279 -0.000825 -0.000825 4 N 0.002499 0.001760 0.001760 5 C -0.001120 -0.011439 -0.011439 6 O -0.000049 0.002826 0.002826 7 C -0.000110 -0.000083 -0.000083 8 H 0.000070 0.000113 -0.000069 9 H -0.000019 -0.000069 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002954 -0.000058 -0.000058 12 H -0.013904 0.000928 -0.007739 13 H 0.528227 -0.007739 0.000928 14 H -0.007739 0.530225 -0.014466 15 H 0.000928 -0.014466 0.530225 Mulliken charges: 1 1 C -0.163366 2 C -0.167105 3 C 0.210813 4 N -0.098063 5 C 0.207474 6 O -0.345668 7 C -0.271979 8 H 0.142071 9 H 0.142071 10 H 0.166096 11 O -0.352069 12 H 0.132764 13 H 0.132764 14 H 0.132099 15 H 0.132099 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100832 2 C 0.098423 3 C 0.210813 4 N -0.098063 5 C 0.207474 6 O -0.345668 7 C 0.178258 11 O -0.352069 APT charges: 1 1 C -0.056108 2 C -0.050317 3 C 1.123787 4 N -0.938538 5 C 1.115498 6 O -0.798042 7 C 0.266828 8 H 0.000843 9 H 0.000843 10 H 0.054607 11 O -0.810430 12 H 0.022829 13 H 0.022829 14 H 0.022685 15 H 0.022685 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010737 2 C -0.004658 3 C 1.123787 4 N -0.938538 5 C 1.115498 6 O -0.798042 7 C 0.323121 11 O -0.810430 Electronic spatial extent (au): = 870.7657 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0195 Y= -1.6139 Z= 0.0000 Tot= 1.6140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2841 YY= -38.8533 ZZ= -44.0682 XY= -0.0613 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8819 ZZ= 4.6670 XY= -0.0613 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5441 YYY= 5.8467 ZZZ= 0.0000 XYY= -0.2198 XXY= -8.2085 XXZ= -0.0000 XZZ= 0.7095 YZZ= -1.2055 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5509 YYYY= -469.4282 ZZZZ= -60.1158 XXXY= -3.0135 XXXZ= 0.0000 YYYX= -1.5657 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.8883 XXZZ= -96.1748 YYZZ= -83.8007 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5610 N-N= 3.783957705381D+02 E-N=-1.691760519414D+03 KE= 3.982469434568D+02 Exact polarizability: 80.634 0.666 73.316 0.000 -0.000 47.958 Approx polarizability: 92.081 0.629 72.692 -0.000 -0.000 57.804 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114598 0.000545960 -0.000000000 2 6 -0.000152995 -0.000533730 0.000000000 3 6 -0.000135490 0.000412381 0.000000000 4 7 0.001242353 0.000030853 0.000000000 5 6 -0.000115669 -0.000438433 -0.000000000 6 8 -0.000594863 0.000069081 0.000000000 7 6 0.000549529 -0.000025626 0.000000000 8 1 -0.000103817 0.000146420 0.000022060 9 1 -0.000103817 0.000146420 -0.000022060 10 1 -0.000050675 -0.000291107 -0.000000000 11 8 -0.000582315 -0.000064285 -0.000000000 12 1 0.000038688 -0.000084875 -0.000004227 13 1 0.000038688 -0.000084875 0.000004227 14 1 0.000042489 0.000085909 -0.000004621 15 1 0.000042489 0.000085909 0.000004621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242353 RMS 0.000288712 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4054065934 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3983253819 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000022 0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000032 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014759607 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32360150D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.58D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.31D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.68D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 3.11D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24176 -19.24069 -14.49555 -10.41063 -10.40848 Alpha occ. eigenvalues -- -10.32566 -10.31597 -10.31538 -1.18329 -1.16134 Alpha occ. eigenvalues -- -1.06941 -0.93100 -0.82038 -0.80130 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57867 -0.56616 -0.55131 Alpha occ. eigenvalues -- -0.53018 -0.51869 -0.51039 -0.50056 -0.49129 Alpha occ. eigenvalues -- -0.48239 -0.44119 -0.38001 -0.36694 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08702 0.09789 0.12873 0.14750 Alpha virt. eigenvalues -- 0.16103 0.18201 0.18743 0.19697 0.20254 Alpha virt. eigenvalues -- 0.21857 0.22559 0.23696 0.25299 0.25357 Alpha virt. eigenvalues -- 0.26535 0.28994 0.32277 0.32788 0.35082 Alpha virt. eigenvalues -- 0.36494 0.37361 0.37855 0.39363 0.39850 Alpha virt. eigenvalues -- 0.39913 0.43302 0.44805 0.46430 0.47181 Alpha virt. eigenvalues -- 0.47729 0.49304 0.50024 0.50235 0.50971 Alpha virt. eigenvalues -- 0.53037 0.53047 0.54269 0.54403 0.57219 Alpha virt. eigenvalues -- 0.58398 0.60530 0.61674 0.62987 0.64000 Alpha virt. eigenvalues -- 0.64210 0.65677 0.66951 0.68996 0.74383 Alpha virt. eigenvalues -- 0.75672 0.76918 0.79790 0.81154 0.82880 Alpha virt. eigenvalues -- 0.86064 0.88380 0.90045 0.93959 0.94081 Alpha virt. eigenvalues -- 0.95894 0.98448 1.01719 1.02976 1.05110 Alpha virt. eigenvalues -- 1.06159 1.06810 1.09304 1.11542 1.12058 Alpha virt. eigenvalues -- 1.12244 1.13700 1.18365 1.19955 1.22179 Alpha virt. eigenvalues -- 1.27712 1.29319 1.33359 1.38901 1.42006 Alpha virt. eigenvalues -- 1.44571 1.47655 1.50557 1.51776 1.56376 Alpha virt. eigenvalues -- 1.57236 1.58210 1.59194 1.59969 1.62689 Alpha virt. eigenvalues -- 1.63126 1.64791 1.64813 1.67425 1.71042 Alpha virt. eigenvalues -- 1.73245 1.74439 1.75043 1.77195 1.79561 Alpha virt. eigenvalues -- 1.83766 1.84626 1.89205 1.89647 1.92083 Alpha virt. eigenvalues -- 1.95406 1.99049 2.01660 2.02593 2.04959 Alpha virt. eigenvalues -- 2.08504 2.09568 2.11221 2.14354 2.14360 Alpha virt. eigenvalues -- 2.20693 2.26208 2.28250 2.29352 2.30277 Alpha virt. eigenvalues -- 2.30448 2.35730 2.36135 2.40539 2.40718 Alpha virt. eigenvalues -- 2.43200 2.46489 2.48224 2.49555 2.50401 Alpha virt. eigenvalues -- 2.52183 2.56076 2.56949 2.57633 2.61281 Alpha virt. eigenvalues -- 2.65877 2.66249 2.68954 2.70483 2.72336 Alpha virt. eigenvalues -- 2.78456 2.80546 2.80637 2.88135 2.89739 Alpha virt. eigenvalues -- 2.91195 2.94556 2.95261 2.97280 2.97811 Alpha virt. eigenvalues -- 3.00403 3.03626 3.03912 3.04586 3.05672 Alpha virt. eigenvalues -- 3.10591 3.12924 3.14542 3.15055 3.18485 Alpha virt. eigenvalues -- 3.23271 3.23464 3.24683 3.27171 3.29186 Alpha virt. eigenvalues -- 3.29776 3.30389 3.31859 3.32108 3.33613 Alpha virt. eigenvalues -- 3.37139 3.39051 3.41896 3.42499 3.43135 Alpha virt. eigenvalues -- 3.46950 3.48694 3.51003 3.52284 3.58033 Alpha virt. eigenvalues -- 3.59450 3.59743 3.61979 3.62043 3.67388 Alpha virt. eigenvalues -- 3.69325 3.71497 3.73482 3.86486 3.87441 Alpha virt. eigenvalues -- 3.90314 3.92715 3.93413 3.99173 3.99888 Alpha virt. eigenvalues -- 4.08246 4.13102 4.15424 4.17252 4.21469 Alpha virt. eigenvalues -- 4.25307 4.26079 4.30771 4.31700 4.34143 Alpha virt. eigenvalues -- 4.37559 4.42679 4.47315 4.52558 4.54239 Alpha virt. eigenvalues -- 4.63314 4.67393 4.82355 4.86655 4.90534 Alpha virt. eigenvalues -- 4.90608 4.91540 5.04580 5.06162 5.16410 Alpha virt. eigenvalues -- 5.19800 5.23358 5.25216 5.33715 5.33818 Alpha virt. eigenvalues -- 5.34810 5.38562 5.41372 5.64675 5.70516 Alpha virt. eigenvalues -- 5.74388 5.78319 5.80467 5.81629 5.95255 Alpha virt. eigenvalues -- 6.12390 6.26618 6.27678 6.45236 6.45959 Alpha virt. eigenvalues -- 6.49136 6.56432 6.63457 6.64082 6.81798 Alpha virt. eigenvalues -- 6.89143 6.91033 6.98625 7.12338 7.16863 Alpha virt. eigenvalues -- 7.19547 7.20567 22.53676 22.55756 22.65974 Alpha virt. eigenvalues -- 23.29427 23.65179 32.94796 44.03396 44.04105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250287 0.064352 0.003228 -0.090452 0.265504 -0.076359 2 C 0.064352 5.262350 0.266322 -0.116272 0.020178 0.004997 3 C 0.003228 0.266322 4.649321 0.346021 -0.059351 0.001638 4 N -0.090452 -0.116272 0.346021 6.708908 0.309011 -0.113435 5 C 0.265504 0.020178 -0.059351 0.309011 4.659526 0.672736 6 O -0.076359 0.004997 0.001638 -0.113435 0.672736 7.831727 7 C 0.008954 0.002419 -0.051132 0.252762 -0.046225 0.014447 8 H -0.000335 -0.000099 0.004030 -0.033964 -0.006323 0.002064 9 H -0.000335 -0.000099 0.004030 -0.033964 -0.006323 0.002064 10 H -0.000869 0.003874 -0.016290 -0.035538 0.007922 0.000964 11 O 0.006090 -0.078961 0.669032 -0.103373 0.001551 -0.000163 12 H -0.008448 0.377394 -0.013118 0.002458 -0.001139 -0.000049 13 H -0.008448 0.377394 -0.013118 0.002458 -0.001139 -0.000049 14 H 0.375216 -0.008535 -0.000777 0.001797 -0.011654 0.002842 15 H 0.375216 -0.008535 -0.000777 0.001797 -0.011654 0.002842 7 8 9 10 11 12 1 C 0.008954 -0.000335 -0.000335 -0.000869 0.006090 -0.008448 2 C 0.002419 -0.000099 -0.000099 0.003874 -0.078961 0.377394 3 C -0.051132 0.004030 0.004030 -0.016290 0.669032 -0.013118 4 N 0.252762 -0.033964 -0.033964 -0.035538 -0.103373 0.002458 5 C -0.046225 -0.006323 -0.006323 0.007922 0.001551 -0.001139 6 O 0.014447 0.002064 0.002064 0.000964 -0.000163 -0.000049 7 C 4.873121 0.410442 0.410442 0.407333 -0.010452 -0.000105 8 H 0.410442 0.530033 -0.027175 -0.021281 0.000415 -0.000018 9 H 0.410442 -0.027175 0.530033 -0.021281 0.000415 0.000068 10 H 0.407333 -0.021281 -0.021281 0.489964 0.019727 -0.000079 11 O -0.010452 0.000415 0.000415 0.019727 7.841348 0.002927 12 H -0.000105 -0.000018 0.000068 -0.000079 0.002927 0.528066 13 H -0.000105 0.000068 -0.000018 -0.000079 0.002927 -0.013944 14 H -0.000089 0.000113 -0.000068 0.000029 -0.000058 0.000930 15 H -0.000089 -0.000068 0.000113 0.000029 -0.000058 -0.007736 13 14 15 1 C -0.008448 0.375216 0.375216 2 C 0.377394 -0.008535 -0.008535 3 C -0.013118 -0.000777 -0.000777 4 N 0.002458 0.001797 0.001797 5 C -0.001139 -0.011654 -0.011654 6 O -0.000049 0.002842 0.002842 7 C -0.000105 -0.000089 -0.000089 8 H 0.000068 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000079 0.000029 0.000029 11 O 0.002927 -0.000058 -0.000058 12 H -0.013944 0.000930 -0.007736 13 H 0.528066 -0.007736 0.000930 14 H -0.007736 0.530273 -0.014411 15 H 0.000930 -0.014411 0.530273 Mulliken charges: 1 1 C -0.163599 2 C -0.166777 3 C 0.210942 4 N -0.098213 5 C 0.207380 6 O -0.346265 7 C -0.271722 8 H 0.142099 9 H 0.142099 10 H 0.165575 11 O -0.351365 12 H 0.132794 13 H 0.132794 14 H 0.132130 15 H 0.132130 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100660 2 C 0.098811 3 C 0.210942 4 N -0.098213 5 C 0.207380 6 O -0.346265 7 C 0.178051 11 O -0.351365 APT charges: 1 1 C -0.056879 2 C -0.049554 3 C 1.123823 4 N -0.938536 5 C 1.114958 6 O -0.798364 7 C 0.267024 8 H 0.000874 9 H 0.000874 10 H 0.054712 11 O -0.810056 12 H 0.022760 13 H 0.022760 14 H 0.022804 15 H 0.022804 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011272 2 C -0.004034 3 C 1.123823 4 N -0.938536 5 C 1.114958 6 O -0.798364 7 C 0.323482 11 O -0.810056 Electronic spatial extent (au): = 870.7651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0337 Y= -1.6177 Z= -0.0000 Tot= 1.6181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2844 YY= -38.8586 ZZ= -44.0635 XY= -0.0591 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8769 ZZ= 4.6720 XY= -0.0591 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6162 YYY= 5.8238 ZZZ= -0.0000 XYY= -0.1862 XXY= -8.2331 XXZ= 0.0000 XZZ= 0.7105 YZZ= -1.1894 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5119 YYYY= -469.4604 ZZZZ= -60.1134 XXXY= -3.1149 XXXZ= -0.0000 YYYX= -1.3605 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.9585 XXZZ= -96.1783 YYZZ= -83.7356 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5324 N-N= 3.783983253819D+02 E-N=-1.691765179557D+03 KE= 3.982470073733D+02 Exact polarizability: 80.617 0.690 73.332 0.000 0.000 47.957 Approx polarizability: 92.069 0.663 72.707 0.000 0.000 57.800 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113299 -0.000550977 0.000000000 2 6 0.000153531 0.000532138 -0.000000000 3 6 0.000132783 -0.000411319 -0.000000000 4 7 -0.001241149 -0.000026906 -0.000000000 5 6 0.000118571 0.000439577 0.000000000 6 8 0.000596540 -0.000070538 -0.000000000 7 6 -0.000552632 0.000030749 -0.000000000 8 1 0.000102309 -0.000148384 -0.000025470 9 1 0.000102309 -0.000148384 0.000025470 10 1 0.000061521 0.000290533 0.000000000 11 8 0.000581071 0.000065964 0.000000000 12 1 -0.000040041 0.000085171 0.000004699 13 1 -0.000040041 0.000085171 -0.000004699 14 1 -0.000044036 -0.000086397 0.000004506 15 1 -0.000044036 -0.000086397 -0.000004506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241149 RMS 0.000289009 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3745607370 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3674792419 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.41D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000070 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014758831 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32327892D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.22D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.07D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.27D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.49D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.87D-14 2.95D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.44D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24143 -19.24093 -14.49560 -10.41032 -10.40873 Alpha occ. eigenvalues -- -10.32570 -10.31608 -10.31570 -1.18331 -1.16134 Alpha occ. eigenvalues -- -1.06948 -0.93063 -0.82030 -0.80144 -0.72729 Alpha occ. eigenvalues -- -0.64976 -0.61315 -0.57860 -0.56620 -0.55119 Alpha occ. eigenvalues -- -0.53007 -0.51885 -0.51037 -0.50034 -0.49154 Alpha occ. eigenvalues -- -0.48225 -0.44133 -0.37985 -0.36693 -0.35153 Alpha virt. eigenvalues -- 0.04877 0.08719 0.09795 0.12875 0.14733 Alpha virt. eigenvalues -- 0.16120 0.18186 0.18747 0.19702 0.20250 Alpha virt. eigenvalues -- 0.21839 0.22523 0.23703 0.25276 0.25353 Alpha virt. eigenvalues -- 0.26544 0.29003 0.32255 0.32779 0.35102 Alpha virt. eigenvalues -- 0.36447 0.37354 0.37865 0.39354 0.39816 Alpha virt. eigenvalues -- 0.39911 0.43328 0.44774 0.46439 0.47204 Alpha virt. eigenvalues -- 0.47712 0.49325 0.50001 0.50268 0.50946 Alpha virt. eigenvalues -- 0.53015 0.53038 0.54274 0.54382 0.57250 Alpha virt. eigenvalues -- 0.58386 0.60527 0.61635 0.62989 0.63996 Alpha virt. eigenvalues -- 0.64176 0.65676 0.66935 0.68995 0.74374 Alpha virt. eigenvalues -- 0.75687 0.76908 0.79799 0.81149 0.82872 Alpha virt. eigenvalues -- 0.86060 0.88326 0.90049 0.93947 0.94080 Alpha virt. eigenvalues -- 0.95916 0.98425 1.01656 1.02948 1.05128 Alpha virt. eigenvalues -- 1.06131 1.06808 1.09235 1.11551 1.12047 Alpha virt. eigenvalues -- 1.12263 1.13749 1.18313 1.19980 1.22118 Alpha virt. eigenvalues -- 1.27742 1.29326 1.33354 1.38881 1.41993 Alpha virt. eigenvalues -- 1.44574 1.47695 1.50571 1.51767 1.56394 Alpha virt. eigenvalues -- 1.57237 1.58221 1.59137 1.59972 1.62668 Alpha virt. eigenvalues -- 1.63113 1.64796 1.64803 1.67414 1.71061 Alpha virt. eigenvalues -- 1.73215 1.74430 1.75035 1.77163 1.79550 Alpha virt. eigenvalues -- 1.83642 1.84643 1.89248 1.89663 1.91955 Alpha virt. eigenvalues -- 1.95417 1.98978 2.01618 2.02541 2.04923 Alpha virt. eigenvalues -- 2.08473 2.09568 2.11255 2.14285 2.14393 Alpha virt. eigenvalues -- 2.20737 2.26212 2.28279 2.29397 2.30240 Alpha virt. eigenvalues -- 2.30447 2.35814 2.36147 2.40519 2.40659 Alpha virt. eigenvalues -- 2.43161 2.46463 2.48330 2.49520 2.50461 Alpha virt. eigenvalues -- 2.52149 2.56104 2.56813 2.57639 2.61215 Alpha virt. eigenvalues -- 2.65868 2.66268 2.68896 2.70484 2.72297 Alpha virt. eigenvalues -- 2.78384 2.80415 2.80647 2.88110 2.89641 Alpha virt. eigenvalues -- 2.91129 2.94565 2.95198 2.97300 2.97735 Alpha virt. eigenvalues -- 3.00296 3.03666 3.03876 3.04432 3.05598 Alpha virt. eigenvalues -- 3.10657 3.12926 3.14565 3.15146 3.18500 Alpha virt. eigenvalues -- 3.23289 3.23509 3.24679 3.27206 3.29173 Alpha virt. eigenvalues -- 3.29797 3.30277 3.31959 3.32178 3.33465 Alpha virt. eigenvalues -- 3.37044 3.39003 3.41939 3.42494 3.42987 Alpha virt. eigenvalues -- 3.46783 3.48578 3.50957 3.52360 3.58072 Alpha virt. eigenvalues -- 3.59454 3.59748 3.61865 3.61953 3.67390 Alpha virt. eigenvalues -- 3.69417 3.71538 3.73512 3.86414 3.87516 Alpha virt. eigenvalues -- 3.90333 3.92618 3.93341 3.99222 3.99850 Alpha virt. eigenvalues -- 4.08120 4.13080 4.15281 4.17148 4.21430 Alpha virt. eigenvalues -- 4.25296 4.26037 4.30663 4.31754 4.33922 Alpha virt. eigenvalues -- 4.37544 4.42652 4.47278 4.52531 4.54218 Alpha virt. eigenvalues -- 4.63233 4.67037 4.82210 4.86555 4.90613 Alpha virt. eigenvalues -- 4.90731 4.91472 5.04528 5.06145 5.16433 Alpha virt. eigenvalues -- 5.19858 5.23365 5.25225 5.33710 5.33829 Alpha virt. eigenvalues -- 5.34810 5.38549 5.41332 5.64665 5.70538 Alpha virt. eigenvalues -- 5.74394 5.78320 5.80382 5.81658 5.95239 Alpha virt. eigenvalues -- 6.12371 6.26609 6.27650 6.45216 6.45965 Alpha virt. eigenvalues -- 6.49130 6.56453 6.63469 6.64119 6.81783 Alpha virt. eigenvalues -- 6.89147 6.91035 6.98625 7.12350 7.16879 Alpha virt. eigenvalues -- 7.19556 7.20555 22.53595 22.55812 22.65637 Alpha virt. eigenvalues -- 23.29471 23.65189 32.94825 44.03419 44.04078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247338 0.066028 0.003132 -0.089979 0.266398 -0.076495 2 C 0.066028 5.262375 0.265745 -0.116389 0.019528 0.005009 3 C 0.003132 0.265745 4.649787 0.346151 -0.059436 0.001635 4 N -0.089979 -0.116389 0.346151 6.708903 0.308987 -0.112996 5 C 0.266398 0.019528 -0.059436 0.308987 4.659907 0.672221 6 O -0.076495 0.005009 0.001635 -0.112996 0.672221 7.831690 7 C 0.008844 0.002569 -0.051127 0.252370 -0.046171 0.014408 8 H -0.000327 -0.000102 0.004031 -0.034116 -0.006381 0.002085 9 H -0.000327 -0.000102 0.004031 -0.034116 -0.006381 0.002085 10 H -0.000852 0.003825 -0.016169 -0.035288 0.007904 0.000963 11 O 0.006084 -0.079116 0.669540 -0.103806 0.001526 -0.000163 12 H -0.008314 0.377463 -0.013378 0.002485 -0.001132 -0.000049 13 H -0.008314 0.377463 -0.013378 0.002485 -0.001132 -0.000049 14 H 0.375398 -0.008448 -0.000799 0.001787 -0.011740 0.002847 15 H 0.375398 -0.008448 -0.000799 0.001787 -0.011740 0.002847 7 8 9 10 11 12 1 C 0.008844 -0.000327 -0.000327 -0.000852 0.006084 -0.008314 2 C 0.002569 -0.000102 -0.000102 0.003825 -0.079116 0.377463 3 C -0.051127 0.004031 0.004031 -0.016169 0.669540 -0.013378 4 N 0.252370 -0.034116 -0.034116 -0.035288 -0.103806 0.002485 5 C -0.046171 -0.006381 -0.006381 0.007904 0.001526 -0.001132 6 O 0.014408 0.002085 0.002085 0.000963 -0.000163 -0.000049 7 C 4.873168 0.410543 0.410543 0.407308 -0.010220 -0.000109 8 H 0.410543 0.530185 -0.027272 -0.021234 0.000412 -0.000018 9 H 0.410543 -0.027272 0.530185 -0.021234 0.000412 0.000069 10 H 0.407308 -0.021234 -0.021234 0.489444 0.019596 -0.000078 11 O -0.010220 0.000412 0.000412 0.019596 7.841741 0.002955 12 H -0.000109 -0.000018 0.000069 -0.000078 0.002955 0.527682 13 H -0.000109 0.000069 -0.000018 -0.000078 0.002955 -0.013883 14 H -0.000088 0.000114 -0.000069 0.000028 -0.000058 0.000898 15 H -0.000088 -0.000069 0.000114 0.000028 -0.000058 -0.007588 13 14 15 1 C -0.008314 0.375398 0.375398 2 C 0.377463 -0.008448 -0.008448 3 C -0.013378 -0.000799 -0.000799 4 N 0.002485 0.001787 0.001787 5 C -0.001132 -0.011740 -0.011740 6 O -0.000049 0.002847 0.002847 7 C -0.000109 -0.000088 -0.000088 8 H 0.000069 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000078 0.000028 0.000028 11 O 0.002955 -0.000058 -0.000058 12 H -0.013883 0.000898 -0.007588 13 H 0.527682 -0.007588 0.000898 14 H -0.007588 0.529777 -0.014398 15 H 0.000898 -0.014398 0.529777 Mulliken charges: 1 1 C -0.164012 2 C -0.167401 3 C 0.211037 4 N -0.098265 5 C 0.207643 6 O -0.346038 7 C -0.271840 8 H 0.142080 9 H 0.142080 10 H 0.165839 11 O -0.351799 12 H 0.132998 13 H 0.132998 14 H 0.132340 15 H 0.132340 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100668 2 C 0.098595 3 C 0.211037 4 N -0.098265 5 C 0.207643 6 O -0.346038 7 C 0.178159 11 O -0.351799 APT charges: 1 1 C -0.056289 2 C -0.049738 3 C 1.123497 4 N -0.938483 5 C 1.114927 6 O -0.798242 7 C 0.266888 8 H 0.000870 9 H 0.000870 10 H 0.054703 11 O -0.810301 12 H 0.022850 13 H 0.022850 14 H 0.022799 15 H 0.022799 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010692 2 C -0.004037 3 C 1.123497 4 N -0.938483 5 C 1.114927 6 O -0.798242 7 C 0.323331 11 O -0.810301 Electronic spatial extent (au): = 870.8709 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0265 Y= -1.6120 Z= -0.0000 Tot= 1.6122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2698 YY= -38.8747 ZZ= -44.0668 XY= -0.0603 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5327 YY= 9.8624 ZZ= 4.6703 XY= -0.0603 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5795 YYY= 5.8949 ZZZ= 0.0000 XYY= -0.2031 XXY= -8.2629 XXZ= -0.0000 XZZ= 0.7101 YZZ= -1.1907 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.7383 YYYY= -469.5831 ZZZZ= -60.1178 XXXY= -3.0627 XXXZ= 0.0000 YYYX= -1.4651 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.8767 XXZZ= -96.1890 YYZZ= -83.7806 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5467 N-N= 3.783674792419D+02 E-N=-1.691700867635D+03 KE= 3.982434200150D+02 Exact polarizability: 80.669 0.678 73.315 -0.000 -0.000 47.964 Approx polarizability: 92.126 0.646 72.684 0.000 0.000 57.808 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001323484 0.000180606 -0.000000000 2 6 0.001326740 0.000168525 0.000000000 3 6 -0.000153880 -0.000194863 -0.000000000 4 7 0.000023272 -0.000089558 0.000000000 5 6 0.000144769 -0.000201021 0.000000000 6 8 0.000027484 0.000165606 -0.000000000 7 6 0.000006499 0.000142336 -0.000000000 8 1 -0.000000772 0.000015506 -0.000000132 9 1 -0.000000772 0.000015506 0.000000132 10 1 0.000000687 0.000011814 0.000000000 11 8 -0.000048789 0.000169659 0.000000000 12 1 0.000234336 -0.000097043 0.000005505 13 1 0.000234336 -0.000097043 -0.000005505 14 1 -0.000235214 -0.000095016 -0.000005413 15 1 -0.000235214 -0.000095016 0.000005413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326740 RMS 0.000299711 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4337821689 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4266982001 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.30D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000070 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014758774 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32636936D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.13D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.17D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.32D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.53D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.98D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24150 -19.24098 -14.49551 -10.41039 -10.40878 Alpha occ. eigenvalues -- -10.32569 -10.31562 -10.31524 -1.18324 -1.16131 Alpha occ. eigenvalues -- -1.06936 -0.93135 -0.82050 -0.80111 -0.72687 Alpha occ. eigenvalues -- -0.65024 -0.61341 -0.57870 -0.56611 -0.55141 Alpha occ. eigenvalues -- -0.53025 -0.51850 -0.51038 -0.50070 -0.49148 Alpha occ. eigenvalues -- -0.48239 -0.44104 -0.38013 -0.36686 -0.35144 Alpha virt. eigenvalues -- 0.04875 0.08693 0.09782 0.12868 0.14769 Alpha virt. eigenvalues -- 0.16087 0.18181 0.18746 0.19706 0.20249 Alpha virt. eigenvalues -- 0.21875 0.22590 0.23703 0.25308 0.25355 Alpha virt. eigenvalues -- 0.26518 0.29016 0.32279 0.32805 0.35102 Alpha virt. eigenvalues -- 0.36551 0.37345 0.37839 0.39367 0.39880 Alpha virt. eigenvalues -- 0.39912 0.43274 0.44834 0.46427 0.47160 Alpha virt. eigenvalues -- 0.47729 0.49339 0.50036 0.50182 0.50973 Alpha virt. eigenvalues -- 0.53036 0.53062 0.54284 0.54423 0.57202 Alpha virt. eigenvalues -- 0.58401 0.60567 0.61675 0.63005 0.64011 Alpha virt. eigenvalues -- 0.64213 0.65683 0.66974 0.68998 0.74394 Alpha virt. eigenvalues -- 0.75642 0.76904 0.79784 0.81162 0.82864 Alpha virt. eigenvalues -- 0.86110 0.88407 0.90031 0.94038 0.94069 Alpha virt. eigenvalues -- 0.95903 0.98418 1.01729 1.02998 1.05090 Alpha virt. eigenvalues -- 1.06191 1.06826 1.09385 1.11550 1.12054 Alpha virt. eigenvalues -- 1.12249 1.13722 1.18342 1.19960 1.22228 Alpha virt. eigenvalues -- 1.27693 1.29323 1.33356 1.38939 1.41990 Alpha virt. eigenvalues -- 1.44576 1.47607 1.50554 1.51760 1.56390 Alpha virt. eigenvalues -- 1.57223 1.58215 1.59256 1.59974 1.62687 Alpha virt. eigenvalues -- 1.63118 1.64784 1.64844 1.67437 1.71066 Alpha virt. eigenvalues -- 1.73208 1.74406 1.75036 1.77203 1.79575 Alpha virt. eigenvalues -- 1.83893 1.84673 1.89169 1.89589 1.92208 Alpha virt. eigenvalues -- 1.95415 1.99101 2.01648 2.02564 2.04963 Alpha virt. eigenvalues -- 2.08597 2.09560 2.11218 2.14321 2.14433 Alpha virt. eigenvalues -- 2.20760 2.26218 2.28296 2.29428 2.30185 Alpha virt. eigenvalues -- 2.30428 2.35794 2.36154 2.40548 2.40632 Alpha virt. eigenvalues -- 2.43243 2.46548 2.48120 2.49610 2.50489 Alpha virt. eigenvalues -- 2.52190 2.56093 2.56864 2.57706 2.61373 Alpha virt. eigenvalues -- 2.65906 2.66242 2.68964 2.70440 2.72370 Alpha virt. eigenvalues -- 2.78574 2.80637 2.80674 2.88194 2.89871 Alpha virt. eigenvalues -- 2.91112 2.94513 2.95377 2.97292 2.97889 Alpha virt. eigenvalues -- 3.00424 3.03594 3.03916 3.04631 3.05762 Alpha virt. eigenvalues -- 3.10678 3.12842 3.14623 3.15088 3.18488 Alpha virt. eigenvalues -- 3.23246 3.23448 3.24636 3.27181 3.29205 Alpha virt. eigenvalues -- 3.29758 3.30346 3.31805 3.32054 3.33801 Alpha virt. eigenvalues -- 3.37112 3.39101 3.41918 3.42583 3.43030 Alpha virt. eigenvalues -- 3.47128 3.48699 3.50972 3.52393 3.58074 Alpha virt. eigenvalues -- 3.59460 3.59775 3.62124 3.62125 3.67340 Alpha virt. eigenvalues -- 3.69315 3.71503 3.73494 3.86508 3.87345 Alpha virt. eigenvalues -- 3.90405 3.92834 3.93422 3.99141 3.99902 Alpha virt. eigenvalues -- 4.08413 4.13102 4.15578 4.17188 4.21506 Alpha virt. eigenvalues -- 4.25294 4.26145 4.30883 4.31653 4.34295 Alpha virt. eigenvalues -- 4.37639 4.42619 4.47566 4.52581 4.54232 Alpha virt. eigenvalues -- 4.63371 4.67759 4.82517 4.86534 4.90607 Alpha virt. eigenvalues -- 4.90669 4.91588 5.04644 5.06071 5.16426 Alpha virt. eigenvalues -- 5.19827 5.23355 5.25218 5.33709 5.33846 Alpha virt. eigenvalues -- 5.34785 5.38606 5.41382 5.64666 5.70472 Alpha virt. eigenvalues -- 5.74380 5.78356 5.80426 5.81611 5.95234 Alpha virt. eigenvalues -- 6.12355 6.26648 6.27687 6.45242 6.45962 Alpha virt. eigenvalues -- 6.49137 6.56420 6.63433 6.64038 6.81814 Alpha virt. eigenvalues -- 6.89146 6.91032 6.98626 7.12319 7.16838 Alpha virt. eigenvalues -- 7.19527 7.20582 22.53759 22.55719 22.66318 Alpha virt. eigenvalues -- 23.29442 23.65118 32.94740 44.03450 44.04074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251944 0.061569 0.004270 -0.090487 0.265490 -0.076336 2 C 0.061569 5.267151 0.264716 -0.117011 0.020690 0.005007 3 C 0.004270 0.264716 4.648985 0.346359 -0.059519 0.001661 4 N -0.090487 -0.117011 0.346359 6.709298 0.309244 -0.113068 5 C 0.265490 0.020690 -0.059519 0.309244 4.658851 0.672394 6 O -0.076336 0.005007 0.001661 -0.113068 0.672394 7.831329 7 C 0.008862 0.002560 -0.051040 0.252459 -0.046134 0.014399 8 H -0.000324 -0.000106 0.004021 -0.034091 -0.006359 0.002084 9 H -0.000324 -0.000106 0.004021 -0.034091 -0.006359 0.002084 10 H -0.000865 0.003842 -0.016156 -0.035237 0.007884 0.000961 11 O 0.006080 -0.078911 0.669601 -0.103844 0.001563 -0.000164 12 H -0.008508 0.377160 -0.013019 0.002471 -0.001127 -0.000050 13 H -0.008508 0.377160 -0.013019 0.002471 -0.001127 -0.000050 14 H 0.375048 -0.008617 -0.000802 0.001769 -0.011354 0.002821 15 H 0.375048 -0.008617 -0.000802 0.001769 -0.011354 0.002821 7 8 9 10 11 12 1 C 0.008862 -0.000324 -0.000324 -0.000865 0.006080 -0.008508 2 C 0.002560 -0.000106 -0.000106 0.003842 -0.078911 0.377160 3 C -0.051040 0.004021 0.004021 -0.016156 0.669601 -0.013019 4 N 0.252459 -0.034091 -0.034091 -0.035237 -0.103844 0.002471 5 C -0.046134 -0.006359 -0.006359 0.007884 0.001563 -0.001127 6 O 0.014399 0.002084 0.002084 0.000961 -0.000164 -0.000050 7 C 4.872979 0.410525 0.410525 0.407293 -0.010192 -0.000106 8 H 0.410525 0.530159 -0.027263 -0.021242 0.000411 -0.000018 9 H 0.410525 -0.027263 0.530159 -0.021242 0.000411 0.000069 10 H 0.407293 -0.021242 -0.021242 0.489460 0.019569 -0.000078 11 O -0.010192 0.000411 0.000411 0.019569 7.841376 0.002927 12 H -0.000106 -0.000018 0.000069 -0.000078 0.002927 0.528614 13 H -0.000106 0.000069 -0.000018 -0.000078 0.002927 -0.013966 14 H -0.000084 0.000113 -0.000068 0.000029 -0.000059 0.000960 15 H -0.000084 -0.000068 0.000113 0.000029 -0.000059 -0.007890 13 14 15 1 C -0.008508 0.375048 0.375048 2 C 0.377160 -0.008617 -0.008617 3 C -0.013019 -0.000802 -0.000802 4 N 0.002471 0.001769 0.001769 5 C -0.001127 -0.011354 -0.011354 6 O -0.000050 0.002821 0.002821 7 C -0.000106 -0.000084 -0.000084 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000029 0.000029 11 O 0.002927 -0.000059 -0.000059 12 H -0.013966 0.000960 -0.007890 13 H 0.528614 -0.007890 0.000960 14 H -0.007890 0.530724 -0.014479 15 H 0.000960 -0.014479 0.530724 Mulliken charges: 1 1 C -0.162959 2 C -0.166488 3 C 0.210723 4 N -0.098014 5 C 0.207216 6 O -0.345895 7 C -0.271856 8 H 0.142089 9 H 0.142089 10 H 0.165831 11 O -0.351635 12 H 0.132561 13 H 0.132561 14 H 0.131889 15 H 0.131889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100818 2 C 0.098633 3 C 0.210723 4 N -0.098014 5 C 0.207216 6 O -0.345895 7 C 0.178154 11 O -0.351635 APT charges: 1 1 C -0.056693 2 C -0.050127 3 C 1.124113 4 N -0.938605 5 C 1.115532 6 O -0.798164 7 C 0.266966 8 H 0.000847 9 H 0.000847 10 H 0.054613 11 O -0.810182 12 H 0.022737 13 H 0.022737 14 H 0.022689 15 H 0.022689 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011315 2 C -0.004652 3 C 1.124113 4 N -0.938605 5 C 1.115532 6 O -0.798164 7 C 0.323274 11 O -0.810182 Electronic spatial extent (au): = 870.6599 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0268 Y= -1.6196 Z= 0.0000 Tot= 1.6198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2986 YY= -38.8373 ZZ= -44.0649 XY= -0.0601 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5650 YY= 9.8963 ZZ= 4.6687 XY= -0.0601 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5808 YYY= 5.7760 ZZZ= -0.0000 XYY= -0.2028 XXY= -8.1785 XXZ= 0.0000 XZZ= 0.7099 YZZ= -1.2039 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.3245 YYYY= -469.3067 ZZZZ= -60.1113 XXXY= -3.0658 XXXZ= -0.0000 YYYX= -1.4608 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9699 XXZZ= -96.1641 YYZZ= -83.7555 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5467 N-N= 3.784266982001D+02 E-N=-1.691825019398D+03 KE= 3.982505784696D+02 Exact polarizability: 80.583 0.678 73.333 0.000 -0.000 47.950 Approx polarizability: 92.024 0.646 72.714 -0.000 -0.000 57.795 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349152 -0.000183506 0.000000000 2 6 -0.001352987 -0.000168247 -0.000000000 3 6 0.000153726 0.000194929 0.000000000 4 7 -0.000022786 0.000089006 -0.000000000 5 6 -0.000144713 0.000200112 -0.000000000 6 8 -0.000027030 -0.000166859 0.000000000 7 6 -0.000005140 -0.000142598 0.000000000 8 1 0.000002234 -0.000015940 0.000000122 9 1 0.000002234 -0.000015940 -0.000000122 10 1 0.000000714 -0.000010965 -0.000000000 11 8 0.000048631 -0.000168073 -0.000000000 12 1 -0.000236530 0.000098432 -0.000003676 13 1 -0.000236530 0.000098432 0.000003676 14 1 0.000234512 0.000095609 0.000003956 15 1 0.000234512 0.000095609 -0.000003956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352987 RMS 0.000304908 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040100468 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969272837 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 0.000006 Rot= 1.000000 -0.000003 0.000017 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014758751 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32480222D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18746 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39845 Alpha virt. eigenvalues -- 0.39915 0.43301 0.44804 0.46433 0.47181 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50014 0.50228 0.50959 Alpha virt. eigenvalues -- 0.53032 0.53043 0.54279 0.54401 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60548 0.61655 0.62998 0.64000 Alpha virt. eigenvalues -- 0.64197 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76907 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86085 0.88366 0.90040 0.93991 0.94076 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05103 Alpha virt. eigenvalues -- 1.06168 1.06816 1.09311 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12255 1.13735 1.18326 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33354 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57231 1.58218 1.59197 1.59973 1.62676 Alpha virt. eigenvalues -- 1.63117 1.64793 1.64821 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73211 1.74416 1.75039 1.77182 1.79562 Alpha virt. eigenvalues -- 1.83767 1.84659 1.89208 1.89624 1.92082 Alpha virt. eigenvalues -- 1.95418 1.99039 2.01633 2.02551 2.04944 Alpha virt. eigenvalues -- 2.08536 2.09564 2.11236 2.14260 2.14456 Alpha virt. eigenvalues -- 2.20749 2.26214 2.28289 2.29409 2.30205 Alpha virt. eigenvalues -- 2.30448 2.35802 2.36152 2.40531 2.40646 Alpha virt. eigenvalues -- 2.43201 2.46503 2.48222 2.49570 2.50474 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57672 2.61296 Alpha virt. eigenvalues -- 2.65876 2.66265 2.68932 2.70460 2.72333 Alpha virt. eigenvalues -- 2.78486 2.80539 2.80641 2.88147 2.89754 Alpha virt. eigenvalues -- 2.91123 2.94539 2.95288 2.97289 2.97808 Alpha virt. eigenvalues -- 3.00365 3.03630 3.03903 3.04530 3.05679 Alpha virt. eigenvalues -- 3.10662 3.12886 3.14595 3.15120 3.18494 Alpha virt. eigenvalues -- 3.23289 3.23447 3.24667 3.27192 3.29191 Alpha virt. eigenvalues -- 3.29775 3.30309 3.31880 3.32119 3.33636 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41930 3.42539 3.43009 Alpha virt. eigenvalues -- 3.46956 3.48639 3.50964 3.52375 3.58072 Alpha virt. eigenvalues -- 3.59450 3.59764 3.61998 3.62038 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71521 3.73503 3.86462 3.87422 Alpha virt. eigenvalues -- 3.90373 3.92725 3.93380 3.99180 3.99877 Alpha virt. eigenvalues -- 4.08265 4.13090 4.15424 4.17168 4.21469 Alpha virt. eigenvalues -- 4.25294 4.26093 4.30781 4.31701 4.34114 Alpha virt. eigenvalues -- 4.37592 4.42640 4.47416 4.52553 4.54223 Alpha virt. eigenvalues -- 4.63301 4.67396 4.82357 4.86543 4.90595 Alpha virt. eigenvalues -- 4.90715 4.91529 5.04583 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23359 5.25222 5.33705 5.33841 Alpha virt. eigenvalues -- 5.34798 5.38576 5.41357 5.64666 5.70502 Alpha virt. eigenvalues -- 5.74389 5.78337 5.80402 5.81634 5.95235 Alpha virt. eigenvalues -- 6.12362 6.26630 6.27671 6.45228 6.45964 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63450 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98624 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53679 22.55764 22.65968 Alpha virt. eigenvalues -- 23.29455 23.65151 32.94784 44.03435 44.04074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249609 0.063830 0.003693 -0.090231 0.265954 -0.076415 2 C 0.063830 5.264729 0.265240 -0.116696 0.020101 0.005008 3 C 0.003693 0.265240 4.649383 0.346257 -0.059476 0.001648 4 N -0.090231 -0.116696 0.346257 6.709094 0.309118 -0.113031 5 C 0.265954 0.020101 -0.059476 0.309118 4.659376 0.672306 6 O -0.076415 0.005008 0.001648 -0.113031 0.672306 7.831511 7 C 0.008853 0.002565 -0.051083 0.252413 -0.046152 0.014404 8 H -0.000328 -0.000103 0.004067 -0.034131 -0.006416 0.002077 9 H -0.000322 -0.000105 0.003985 -0.034076 -0.006324 0.002093 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079012 0.669567 -0.103825 0.001544 -0.000163 12 H -0.008520 0.377139 -0.013232 0.002468 -0.001099 -0.000049 13 H -0.008305 0.377485 -0.013168 0.002488 -0.001159 -0.000050 14 H 0.375064 -0.008641 -0.000768 0.001764 -0.011580 0.002842 15 H 0.375383 -0.008428 -0.000831 0.001792 -0.011516 0.002825 7 8 9 10 11 12 1 C 0.008853 -0.000328 -0.000322 -0.000859 0.006082 -0.008520 2 C 0.002565 -0.000103 -0.000105 0.003834 -0.079012 0.377139 3 C -0.051083 0.004067 0.003985 -0.016162 0.669567 -0.013232 4 N 0.252413 -0.034131 -0.034076 -0.035263 -0.103825 0.002468 5 C -0.046152 -0.006416 -0.006324 0.007894 0.001544 -0.001099 6 O 0.014404 0.002077 0.002093 0.000962 -0.000163 -0.000049 7 C 4.873075 0.410547 0.410521 0.407301 -0.010205 -0.000110 8 H 0.410547 0.530173 -0.027267 -0.021224 0.000414 -0.000019 9 H 0.410521 -0.027267 0.530171 -0.021252 0.000408 0.000070 10 H 0.407301 -0.021224 -0.021252 0.489452 0.019582 -0.000079 11 O -0.010205 0.000414 0.000408 0.019582 7.841561 0.002955 12 H -0.000110 -0.000019 0.000070 -0.000079 0.002955 0.528892 13 H -0.000105 0.000068 -0.000018 -0.000077 0.002926 -0.013925 14 H -0.000089 0.000114 -0.000069 0.000029 -0.000058 0.000949 15 H -0.000083 -0.000068 0.000113 0.000028 -0.000059 -0.007734 13 14 15 1 C -0.008305 0.375064 0.375383 2 C 0.377485 -0.008641 -0.008428 3 C -0.013168 -0.000768 -0.000831 4 N 0.002488 0.001764 0.001792 5 C -0.001159 -0.011580 -0.011516 6 O -0.000050 0.002842 0.002825 7 C -0.000105 -0.000089 -0.000083 8 H 0.000068 0.000114 -0.000068 9 H -0.000018 -0.000069 0.000113 10 H -0.000077 0.000029 0.000028 11 O 0.002926 -0.000058 -0.000059 12 H -0.013925 0.000949 -0.007734 13 H 0.527405 -0.007741 0.000910 14 H -0.007741 0.530993 -0.014439 15 H 0.000910 -0.014439 0.529508 Mulliken charges: 1 1 C -0.163488 2 C -0.166946 3 C 0.210882 4 N -0.098142 5 C 0.207431 6 O -0.345967 7 C -0.271850 8 H 0.142096 9 H 0.142073 10 H 0.165835 11 O -0.351718 12 H 0.132295 13 H 0.133267 14 H 0.131631 15 H 0.132600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100744 2 C 0.098615 3 C 0.210882 4 N -0.098142 5 C 0.207431 6 O -0.345967 7 C 0.178155 11 O -0.351718 APT charges: 1 1 C -0.056497 2 C -0.049939 3 C 1.123809 4 N -0.938542 5 C 1.115233 6 O -0.798203 7 C 0.266927 8 H 0.000901 9 H 0.000816 10 H 0.054658 11 O -0.810241 12 H 0.022497 13 H 0.023093 14 H 0.022442 15 H 0.023048 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011008 2 C -0.004349 3 C 1.123809 4 N -0.938542 5 C 1.115233 6 O -0.798203 7 C 0.323302 11 O -0.810241 Electronic spatial extent (au): = 870.7654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0001 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8352 ZZZ= 0.0003 XYY= -0.2030 XXY= -8.2207 XXZ= 0.0001 XZZ= 0.7100 YZZ= -1.1973 YYZ= -0.0005 XYZ= 0.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5316 YYYY= -469.4443 ZZZZ= -60.1148 XXXY= -3.0642 XXXZ= -0.0258 YYYX= -1.4629 YYYZ= -0.0012 ZZZX= 0.0088 ZZZY= 0.0022 XXYY= -166.9231 XXZZ= -96.1766 YYZZ= -83.7682 XXYZ= 0.0007 YYXZ= -0.0829 ZZXY= 1.5467 N-N= 3.783969272837D+02 E-N=-1.691762591483D+03 KE= 3.982469476696D+02 Exact polarizability: 80.626 0.678 73.324 0.002 -0.002 47.958 Approx polarizability: 92.075 0.646 72.700 -0.007 -0.001 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001400 -0.000002190 0.001135653 2 6 -0.000001657 -0.000000575 -0.001131716 3 6 -0.000000817 0.000000550 0.000945383 4 7 0.000000191 -0.000000049 -0.000033217 5 6 0.000000795 0.000000049 -0.000946269 6 8 -0.000000268 -0.000000832 0.000235963 7 6 0.000000690 -0.000000214 0.000064938 8 1 0.000006393 0.000023155 -0.000007281 9 1 -0.000004936 -0.000023587 -0.000007235 10 1 0.000000708 0.000000426 -0.000014908 11 8 0.000000425 0.000000579 -0.000239286 12 1 -0.000085975 -0.000203692 0.000066619 13 1 0.000085830 0.000205413 0.000061491 14 1 0.000086181 -0.000204646 -0.000067491 15 1 -0.000088960 0.000205614 -0.000062643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135653 RMS 0.000322974 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040100531 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969272901 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000000 -0.000006 Rot= 1.000000 0.000003 -0.000017 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014758751 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32480222D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18746 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39845 Alpha virt. eigenvalues -- 0.39915 0.43301 0.44804 0.46433 0.47181 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50014 0.50228 0.50959 Alpha virt. eigenvalues -- 0.53032 0.53043 0.54279 0.54401 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60548 0.61655 0.62998 0.64000 Alpha virt. eigenvalues -- 0.64197 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75664 0.76907 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86085 0.88366 0.90040 0.93991 0.94076 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05103 Alpha virt. eigenvalues -- 1.06168 1.06816 1.09311 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12255 1.13735 1.18326 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33354 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57231 1.58218 1.59197 1.59973 1.62676 Alpha virt. eigenvalues -- 1.63117 1.64793 1.64821 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73211 1.74416 1.75039 1.77182 1.79562 Alpha virt. eigenvalues -- 1.83767 1.84659 1.89208 1.89624 1.92082 Alpha virt. eigenvalues -- 1.95418 1.99039 2.01633 2.02551 2.04944 Alpha virt. eigenvalues -- 2.08536 2.09564 2.11236 2.14260 2.14456 Alpha virt. eigenvalues -- 2.20749 2.26214 2.28289 2.29409 2.30205 Alpha virt. eigenvalues -- 2.30448 2.35802 2.36152 2.40531 2.40646 Alpha virt. eigenvalues -- 2.43201 2.46503 2.48222 2.49570 2.50474 Alpha virt. eigenvalues -- 2.52169 2.56099 2.56838 2.57672 2.61296 Alpha virt. eigenvalues -- 2.65876 2.66265 2.68932 2.70460 2.72333 Alpha virt. eigenvalues -- 2.78486 2.80539 2.80641 2.88147 2.89754 Alpha virt. eigenvalues -- 2.91123 2.94539 2.95288 2.97289 2.97808 Alpha virt. eigenvalues -- 3.00365 3.03630 3.03903 3.04530 3.05679 Alpha virt. eigenvalues -- 3.10662 3.12886 3.14595 3.15120 3.18494 Alpha virt. eigenvalues -- 3.23289 3.23447 3.24667 3.27192 3.29191 Alpha virt. eigenvalues -- 3.29775 3.30309 3.31880 3.32119 3.33636 Alpha virt. eigenvalues -- 3.37078 3.39051 3.41930 3.42539 3.43009 Alpha virt. eigenvalues -- 3.46956 3.48639 3.50964 3.52375 3.58072 Alpha virt. eigenvalues -- 3.59450 3.59764 3.61998 3.62038 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71521 3.73503 3.86462 3.87422 Alpha virt. eigenvalues -- 3.90373 3.92725 3.93380 3.99180 3.99877 Alpha virt. eigenvalues -- 4.08265 4.13090 4.15424 4.17168 4.21469 Alpha virt. eigenvalues -- 4.25294 4.26093 4.30781 4.31701 4.34114 Alpha virt. eigenvalues -- 4.37592 4.42640 4.47416 4.52553 4.54223 Alpha virt. eigenvalues -- 4.63301 4.67396 4.82357 4.86543 4.90595 Alpha virt. eigenvalues -- 4.90715 4.91529 5.04583 5.06109 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23359 5.25222 5.33705 5.33841 Alpha virt. eigenvalues -- 5.34798 5.38576 5.41357 5.64666 5.70502 Alpha virt. eigenvalues -- 5.74389 5.78337 5.80402 5.81634 5.95235 Alpha virt. eigenvalues -- 6.12362 6.26630 6.27671 6.45228 6.45964 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63450 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98624 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53679 22.55764 22.65968 Alpha virt. eigenvalues -- 23.29455 23.65151 32.94784 44.03435 44.04074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249609 0.063830 0.003693 -0.090231 0.265954 -0.076415 2 C 0.063830 5.264729 0.265240 -0.116696 0.020101 0.005008 3 C 0.003693 0.265240 4.649383 0.346257 -0.059476 0.001648 4 N -0.090231 -0.116696 0.346257 6.709094 0.309118 -0.113031 5 C 0.265954 0.020101 -0.059476 0.309118 4.659376 0.672306 6 O -0.076415 0.005008 0.001648 -0.113031 0.672306 7.831511 7 C 0.008853 0.002565 -0.051083 0.252413 -0.046152 0.014404 8 H -0.000322 -0.000105 0.003985 -0.034076 -0.006324 0.002093 9 H -0.000328 -0.000103 0.004067 -0.034131 -0.006416 0.002077 10 H -0.000859 0.003834 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079012 0.669567 -0.103825 0.001544 -0.000163 12 H -0.008305 0.377485 -0.013168 0.002488 -0.001159 -0.000050 13 H -0.008520 0.377139 -0.013232 0.002468 -0.001099 -0.000049 14 H 0.375383 -0.008428 -0.000831 0.001792 -0.011516 0.002825 15 H 0.375064 -0.008641 -0.000768 0.001764 -0.011580 0.002842 7 8 9 10 11 12 1 C 0.008853 -0.000322 -0.000328 -0.000859 0.006082 -0.008305 2 C 0.002565 -0.000105 -0.000103 0.003834 -0.079012 0.377485 3 C -0.051083 0.003985 0.004067 -0.016162 0.669567 -0.013168 4 N 0.252413 -0.034076 -0.034131 -0.035263 -0.103825 0.002488 5 C -0.046152 -0.006324 -0.006416 0.007894 0.001544 -0.001159 6 O 0.014404 0.002093 0.002077 0.000962 -0.000163 -0.000050 7 C 4.873075 0.410521 0.410547 0.407301 -0.010205 -0.000105 8 H 0.410521 0.530171 -0.027267 -0.021252 0.000408 -0.000018 9 H 0.410547 -0.027267 0.530173 -0.021224 0.000414 0.000068 10 H 0.407301 -0.021252 -0.021224 0.489452 0.019582 -0.000077 11 O -0.010205 0.000408 0.000414 0.019582 7.841561 0.002926 12 H -0.000105 -0.000018 0.000068 -0.000077 0.002926 0.527405 13 H -0.000110 0.000070 -0.000019 -0.000079 0.002955 -0.013925 14 H -0.000083 0.000113 -0.000068 0.000028 -0.000059 0.000910 15 H -0.000089 -0.000069 0.000114 0.000029 -0.000058 -0.007741 13 14 15 1 C -0.008520 0.375383 0.375064 2 C 0.377139 -0.008428 -0.008641 3 C -0.013232 -0.000831 -0.000768 4 N 0.002468 0.001792 0.001764 5 C -0.001099 -0.011516 -0.011580 6 O -0.000049 0.002825 0.002842 7 C -0.000110 -0.000083 -0.000089 8 H 0.000070 0.000113 -0.000069 9 H -0.000019 -0.000068 0.000114 10 H -0.000079 0.000028 0.000029 11 O 0.002955 -0.000059 -0.000058 12 H -0.013925 0.000910 -0.007741 13 H 0.528892 -0.007734 0.000949 14 H -0.007734 0.529508 -0.014439 15 H 0.000949 -0.014439 0.530993 Mulliken charges: 1 1 C -0.163488 2 C -0.166946 3 C 0.210882 4 N -0.098142 5 C 0.207431 6 O -0.345967 7 C -0.271850 8 H 0.142073 9 H 0.142096 10 H 0.165835 11 O -0.351718 12 H 0.133267 13 H 0.132295 14 H 0.132600 15 H 0.131631 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100744 2 C 0.098615 3 C 0.210882 4 N -0.098142 5 C 0.207431 6 O -0.345967 7 C 0.178155 11 O -0.351718 APT charges: 1 1 C -0.056497 2 C -0.049939 3 C 1.123809 4 N -0.938542 5 C 1.115233 6 O -0.798203 7 C 0.266927 8 H 0.000816 9 H 0.000901 10 H 0.054658 11 O -0.810241 12 H 0.023093 13 H 0.022497 14 H 0.023048 15 H 0.022442 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011008 2 C -0.004349 3 C 1.123809 4 N -0.938542 5 C 1.115233 6 O -0.798203 7 C 0.323302 11 O -0.810241 Electronic spatial extent (au): = 870.7654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0001 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8559 ZZ= -44.0658 XY= -0.0602 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8352 ZZZ= -0.0003 XYY= -0.2030 XXY= -8.2207 XXZ= -0.0001 XZZ= 0.7100 YZZ= -1.1973 YYZ= 0.0005 XYZ= -0.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5316 YYYY= -469.4443 ZZZZ= -60.1148 XXXY= -3.0642 XXXZ= 0.0258 YYYX= -1.4629 YYYZ= 0.0012 ZZZX= -0.0088 ZZZY= -0.0022 XXYY= -166.9231 XXZZ= -96.1766 YYZZ= -83.7682 XXYZ= -0.0007 YYXZ= 0.0829 ZZXY= 1.5467 N-N= 3.783969272901D+02 E-N=-1.691762591496D+03 KE= 3.982469476704D+02 Exact polarizability: 80.626 0.678 73.324 -0.002 0.002 47.958 Approx polarizability: 92.075 0.646 72.700 0.007 0.001 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001400 -0.000002190 -0.001135653 2 6 -0.000001657 -0.000000575 0.001131716 3 6 -0.000000817 0.000000550 -0.000945383 4 7 0.000000191 -0.000000049 0.000033217 5 6 0.000000795 0.000000050 0.000946269 6 8 -0.000000268 -0.000000832 -0.000235963 7 6 0.000000690 -0.000000214 -0.000064938 8 1 -0.000004936 -0.000023587 0.000007235 9 1 0.000006393 0.000023155 0.000007281 10 1 0.000000708 0.000000426 0.000014908 11 8 0.000000425 0.000000579 0.000239286 12 1 0.000085830 0.000205413 -0.000061491 13 1 -0.000085975 -0.000203692 -0.000066619 14 1 -0.000088960 0.000205614 0.000062643 15 1 0.000086181 -0.000204646 0.000067491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135653 RMS 0.000322974 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044747752 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973910643 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16434. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.32D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000002 0.000082 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014757744 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32582736D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16434. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.13D+00 5.63D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.15D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.16D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.56D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.53D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.98D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24134 -19.24081 -14.49537 -10.41020 -10.40860 Alpha occ. eigenvalues -- -10.32580 -10.31587 -10.31548 -1.18315 -1.16128 Alpha occ. eigenvalues -- -1.06897 -0.93095 -0.82012 -0.80176 -0.72674 Alpha occ. eigenvalues -- -0.64999 -0.61328 -0.57863 -0.56608 -0.55101 Alpha occ. eigenvalues -- -0.52999 -0.51887 -0.51055 -0.50028 -0.49156 Alpha occ. eigenvalues -- -0.48226 -0.44115 -0.38000 -0.36680 -0.35146 Alpha virt. eigenvalues -- 0.04883 0.08706 0.09785 0.12871 0.14747 Alpha virt. eigenvalues -- 0.16113 0.18181 0.18756 0.19708 0.20248 Alpha virt. eigenvalues -- 0.21853 0.22536 0.23696 0.25290 0.25361 Alpha virt. eigenvalues -- 0.26520 0.29017 0.32274 0.32808 0.35108 Alpha virt. eigenvalues -- 0.36493 0.37301 0.37887 0.39363 0.39840 Alpha virt. eigenvalues -- 0.39914 0.43319 0.44803 0.46423 0.47180 Alpha virt. eigenvalues -- 0.47715 0.49343 0.50019 0.50226 0.50962 Alpha virt. eigenvalues -- 0.53051 0.53082 0.54272 0.54389 0.57224 Alpha virt. eigenvalues -- 0.58396 0.60546 0.61680 0.63017 0.64014 Alpha virt. eigenvalues -- 0.64196 0.65696 0.66963 0.69006 0.74409 Alpha virt. eigenvalues -- 0.75661 0.76901 0.79795 0.81164 0.82875 Alpha virt. eigenvalues -- 0.86101 0.88373 0.90029 0.93968 0.94078 Alpha virt. eigenvalues -- 0.95912 0.98425 1.01689 1.02999 1.05140 Alpha virt. eigenvalues -- 1.06138 1.06828 1.09328 1.11548 1.12052 Alpha virt. eigenvalues -- 1.12258 1.13734 1.18324 1.19963 1.22144 Alpha virt. eigenvalues -- 1.27749 1.29310 1.33376 1.38962 1.41986 Alpha virt. eigenvalues -- 1.44572 1.47659 1.50507 1.51765 1.56396 Alpha virt. eigenvalues -- 1.57257 1.58220 1.59195 1.59974 1.62711 Alpha virt. eigenvalues -- 1.63122 1.64806 1.64837 1.67418 1.71094 Alpha virt. eigenvalues -- 1.73216 1.74422 1.75042 1.77187 1.79646 Alpha virt. eigenvalues -- 1.83752 1.84656 1.89217 1.89640 1.92098 Alpha virt. eigenvalues -- 1.95448 1.99083 2.01657 2.02536 2.04925 Alpha virt. eigenvalues -- 2.08559 2.09576 2.11216 2.14315 2.14443 Alpha virt. eigenvalues -- 2.20771 2.26198 2.28306 2.29444 2.30288 Alpha virt. eigenvalues -- 2.30433 2.35836 2.36141 2.40489 2.40634 Alpha virt. eigenvalues -- 2.43183 2.46505 2.48229 2.49613 2.50467 Alpha virt. eigenvalues -- 2.52166 2.56103 2.56785 2.57662 2.61259 Alpha virt. eigenvalues -- 2.65878 2.66223 2.68872 2.70479 2.72342 Alpha virt. eigenvalues -- 2.78493 2.80537 2.80623 2.88178 2.89748 Alpha virt. eigenvalues -- 2.91091 2.94522 2.95303 2.97278 2.97818 Alpha virt. eigenvalues -- 3.00351 3.03583 3.03923 3.04515 3.05689 Alpha virt. eigenvalues -- 3.10609 3.12950 3.14625 3.15113 3.18457 Alpha virt. eigenvalues -- 3.23329 3.23494 3.24694 3.27228 3.29174 Alpha virt. eigenvalues -- 3.29729 3.30301 3.31895 3.32093 3.33641 Alpha virt. eigenvalues -- 3.37067 3.38993 3.41947 3.42516 3.42938 Alpha virt. eigenvalues -- 3.47001 3.48679 3.50930 3.52378 3.58125 Alpha virt. eigenvalues -- 3.59414 3.59730 3.62023 3.62062 3.67268 Alpha virt. eigenvalues -- 3.69321 3.71451 3.73588 3.86576 3.87436 Alpha virt. eigenvalues -- 3.90366 3.92786 3.93392 3.99175 3.99984 Alpha virt. eigenvalues -- 4.08465 4.13091 4.15419 4.17171 4.21508 Alpha virt. eigenvalues -- 4.25308 4.26079 4.30811 4.31846 4.34133 Alpha virt. eigenvalues -- 4.37580 4.42691 4.47497 4.52566 4.54189 Alpha virt. eigenvalues -- 4.63540 4.67426 4.82486 4.86488 4.90631 Alpha virt. eigenvalues -- 4.90640 4.91597 5.04532 5.05822 5.16431 Alpha virt. eigenvalues -- 5.19758 5.23359 5.25236 5.33751 5.33851 Alpha virt. eigenvalues -- 5.34828 5.38644 5.41437 5.64620 5.70366 Alpha virt. eigenvalues -- 5.74424 5.78333 5.80387 5.81647 5.95237 Alpha virt. eigenvalues -- 6.12261 6.26700 6.27724 6.45268 6.45991 Alpha virt. eigenvalues -- 6.49162 6.56450 6.63495 6.64121 6.81867 Alpha virt. eigenvalues -- 6.89161 6.91052 6.98685 7.12371 7.16814 Alpha virt. eigenvalues -- 7.19537 7.20631 22.53726 22.55349 22.66042 Alpha virt. eigenvalues -- 23.29611 23.65242 32.94621 44.03492 44.04111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250195 0.063718 0.004293 -0.090404 0.264760 -0.076238 2 C 0.063718 5.265489 0.264047 -0.117043 0.020711 0.004946 3 C 0.004293 0.264047 4.649143 0.346502 -0.059195 0.001650 4 N -0.090404 -0.117043 0.346502 6.708898 0.309372 -0.113262 5 C 0.264760 0.020711 -0.059195 0.309372 4.659233 0.672482 6 O -0.076238 0.004946 0.001650 -0.113262 0.672482 7.831679 7 C 0.008833 0.002587 -0.050873 0.252805 -0.046002 0.014395 8 H -0.000336 -0.000098 0.004017 -0.033942 -0.006324 0.002072 9 H -0.000336 -0.000098 0.004017 -0.033942 -0.006324 0.002072 10 H -0.000845 0.003799 -0.016091 -0.035075 0.007856 0.000964 11 O 0.006020 -0.078869 0.669742 -0.104045 0.001552 -0.000164 12 H -0.008359 0.377216 -0.013163 0.002494 -0.001173 -0.000048 13 H -0.008359 0.377216 -0.013163 0.002494 -0.001173 -0.000048 14 H 0.375129 -0.008478 -0.000845 0.001794 -0.011513 0.002816 15 H 0.375129 -0.008478 -0.000845 0.001794 -0.011513 0.002816 7 8 9 10 11 12 1 C 0.008833 -0.000336 -0.000336 -0.000845 0.006020 -0.008359 2 C 0.002587 -0.000098 -0.000098 0.003799 -0.078869 0.377216 3 C -0.050873 0.004017 0.004017 -0.016091 0.669742 -0.013163 4 N 0.252805 -0.033942 -0.033942 -0.035075 -0.104045 0.002494 5 C -0.046002 -0.006324 -0.006324 0.007856 0.001552 -0.001173 6 O 0.014395 0.002072 0.002072 0.000964 -0.000164 -0.000048 7 C 4.872791 0.410414 0.410414 0.407213 -0.010146 -0.000109 8 H 0.410414 0.529971 -0.027219 -0.021238 0.000411 -0.000018 9 H 0.410414 -0.027219 0.529971 -0.021238 0.000411 0.000069 10 H 0.407213 -0.021238 -0.021238 0.489299 0.019512 -0.000078 11 O -0.010146 0.000411 0.000411 0.019512 7.841701 0.002923 12 H -0.000109 -0.000018 0.000069 -0.000078 0.002923 0.528109 13 H -0.000109 0.000069 -0.000018 -0.000078 0.002923 -0.013906 14 H -0.000087 0.000113 -0.000068 0.000028 -0.000057 0.000918 15 H -0.000087 -0.000068 0.000113 0.000028 -0.000057 -0.007715 13 14 15 1 C -0.008359 0.375129 0.375129 2 C 0.377216 -0.008478 -0.008478 3 C -0.013163 -0.000845 -0.000845 4 N 0.002494 0.001794 0.001794 5 C -0.001173 -0.011513 -0.011513 6 O -0.000048 0.002816 0.002816 7 C -0.000109 -0.000087 -0.000087 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002923 -0.000057 -0.000057 12 H -0.013906 0.000918 -0.007715 13 H 0.528109 -0.007715 0.000918 14 H -0.007715 0.530207 -0.014418 15 H 0.000918 -0.014418 0.530207 Mulliken charges: 1 1 C -0.163203 2 C -0.166666 3 C 0.210764 4 N -0.098440 5 C 0.207251 6 O -0.346132 7 C -0.272038 8 H 0.142177 9 H 0.142177 10 H 0.165942 11 O -0.351859 12 H 0.132839 13 H 0.132839 14 H 0.132175 15 H 0.132175 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101147 2 C 0.099011 3 C 0.210764 4 N -0.098440 5 C 0.207251 6 O -0.346132 7 C 0.178258 11 O -0.351859 APT charges: 1 1 C -0.056937 2 C -0.050450 3 C 1.123621 4 N -0.938111 5 C 1.115077 6 O -0.798188 7 C 0.267019 8 H 0.000925 9 H 0.000925 10 H 0.054546 11 O -0.810146 12 H 0.022955 13 H 0.022955 14 H 0.022905 15 H 0.022905 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011127 2 C -0.004540 3 C 1.123621 4 N -0.938111 5 C 1.115077 6 O -0.798188 7 C 0.323415 11 O -0.810146 Electronic spatial extent (au): = 870.7615 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6222 Z= -0.0000 Tot= 1.6224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2837 YY= -38.8335 ZZ= -44.0643 XY= -0.0600 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5566 YY= 9.8937 ZZ= 4.6629 XY= -0.0600 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5815 YYY= 5.8531 ZZZ= -0.0000 XYY= -0.2023 XXY= -8.2368 XXZ= -0.0000 XZZ= 0.7107 YZZ= -1.2091 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.6030 YYYY= -469.2765 ZZZZ= -60.1072 XXXY= -3.0664 XXXZ= 0.0000 YYYX= -1.4617 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.8964 XXZZ= -96.1744 YYZZ= -83.7503 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5495 N-N= 3.783973910643D+02 E-N=-1.691767767028D+03 KE= 3.982472178255D+02 Exact polarizability: 80.622 0.675 73.326 0.000 -0.000 47.953 Approx polarizability: 92.055 0.643 72.702 0.000 -0.000 57.799 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16434. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417476 -0.000907318 0.000000000 2 6 0.000422302 -0.000895096 -0.000000000 3 6 0.000383160 0.001207279 0.000000000 4 7 -0.000036991 0.001364584 -0.000000000 5 6 -0.000388689 0.001236054 0.000000000 6 8 0.000327843 -0.000136883 -0.000000000 7 6 0.000017947 -0.001272179 0.000000000 8 1 -0.000002399 -0.000098319 -0.000000185 9 1 -0.000002399 -0.000098319 0.000000185 10 1 -0.000001366 -0.000118526 -0.000000000 11 8 -0.000294342 -0.000135016 -0.000000000 12 1 -0.000003666 -0.000034515 -0.000003282 13 1 -0.000003666 -0.000034515 0.000003282 14 1 -0.000000129 -0.000038616 0.000003542 15 1 -0.000000129 -0.000038616 -0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364584 RMS 0.000447522 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039988483 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969170390 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.39D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000002 -0.000082 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014757738 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32383979D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.58D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.26D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.20D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.31D-10 4.59D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.49D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.95D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24159 -19.24109 -14.49574 -10.41050 -10.40891 Alpha occ. eigenvalues -- -10.32559 -10.31583 -10.31545 -1.18341 -1.16136 Alpha occ. eigenvalues -- -1.06987 -0.93103 -0.82068 -0.80080 -0.72742 Alpha occ. eigenvalues -- -0.65001 -0.61328 -0.57867 -0.56624 -0.55160 Alpha occ. eigenvalues -- -0.53033 -0.51848 -0.51021 -0.50076 -0.49145 Alpha occ. eigenvalues -- -0.48238 -0.44122 -0.37997 -0.36699 -0.35151 Alpha virt. eigenvalues -- 0.04869 0.08705 0.09792 0.12872 0.14755 Alpha virt. eigenvalues -- 0.16093 0.18185 0.18737 0.19700 0.20251 Alpha virt. eigenvalues -- 0.21861 0.22578 0.23709 0.25295 0.25347 Alpha virt. eigenvalues -- 0.26542 0.29003 0.32260 0.32776 0.35096 Alpha virt. eigenvalues -- 0.36505 0.37398 0.37818 0.39358 0.39856 Alpha virt. eigenvalues -- 0.39908 0.43283 0.44805 0.46444 0.47184 Alpha virt. eigenvalues -- 0.47727 0.49320 0.50018 0.50224 0.50957 Alpha virt. eigenvalues -- 0.52996 0.53023 0.54285 0.54416 0.57228 Alpha virt. eigenvalues -- 0.58391 0.60548 0.61630 0.62978 0.63993 Alpha virt. eigenvalues -- 0.64192 0.65663 0.66946 0.68988 0.74358 Alpha virt. eigenvalues -- 0.75669 0.76911 0.79787 0.81148 0.82861 Alpha virt. eigenvalues -- 0.86070 0.88361 0.90050 0.94017 0.94071 Alpha virt. eigenvalues -- 0.95907 0.98418 1.01697 1.02948 1.05079 Alpha virt. eigenvalues -- 1.06184 1.06806 1.09292 1.11554 1.12049 Alpha virt. eigenvalues -- 1.12255 1.13736 1.18331 1.19977 1.22201 Alpha virt. eigenvalues -- 1.27686 1.29339 1.33334 1.38858 1.41997 Alpha virt. eigenvalues -- 1.44578 1.47643 1.50618 1.51762 1.56388 Alpha virt. eigenvalues -- 1.57204 1.58217 1.59199 1.59972 1.62643 Alpha virt. eigenvalues -- 1.63110 1.64782 1.64804 1.67433 1.71032 Alpha virt. eigenvalues -- 1.73207 1.74415 1.75030 1.77178 1.79482 Alpha virt. eigenvalues -- 1.83785 1.84660 1.89200 1.89610 1.92062 Alpha virt. eigenvalues -- 1.95385 1.98996 2.01608 2.02568 2.04962 Alpha virt. eigenvalues -- 2.08510 2.09553 2.11256 2.14291 2.14383 Alpha virt. eigenvalues -- 2.20726 2.26232 2.28270 2.29379 2.30137 Alpha virt. eigenvalues -- 2.30442 2.35773 2.36160 2.40577 2.40657 Alpha virt. eigenvalues -- 2.43222 2.46505 2.48222 2.49515 2.50484 Alpha virt. eigenvalues -- 2.52173 2.56095 2.56891 2.57683 2.61336 Alpha virt. eigenvalues -- 2.65896 2.66288 2.68990 2.70447 2.72327 Alpha virt. eigenvalues -- 2.78481 2.80541 2.80660 2.88125 2.89764 Alpha virt. eigenvalues -- 2.91149 2.94557 2.95280 2.97315 2.97801 Alpha virt. eigenvalues -- 3.00367 3.03679 3.03869 3.04546 3.05667 Alpha virt. eigenvalues -- 3.10725 3.12819 3.14563 3.15122 3.18530 Alpha virt. eigenvalues -- 3.23250 3.23419 3.24620 3.27161 3.29206 Alpha virt. eigenvalues -- 3.29823 3.30320 3.31867 3.32141 3.33624 Alpha virt. eigenvalues -- 3.37088 3.39110 3.41912 3.42563 3.43076 Alpha virt. eigenvalues -- 3.46908 3.48600 3.50998 3.52375 3.58020 Alpha virt. eigenvalues -- 3.59501 3.59793 3.61956 3.62013 3.67474 Alpha virt. eigenvalues -- 3.69412 3.71590 3.73419 3.86343 3.87428 Alpha virt. eigenvalues -- 3.90368 3.92666 3.93375 3.99186 3.99766 Alpha virt. eigenvalues -- 4.08067 4.13090 4.15444 4.17166 4.21430 Alpha virt. eigenvalues -- 4.25283 4.26101 4.30737 4.31561 4.34087 Alpha virt. eigenvalues -- 4.37603 4.42584 4.47337 4.52549 4.54259 Alpha virt. eigenvalues -- 4.63066 4.67370 4.82242 4.86600 4.90577 Alpha virt. eigenvalues -- 4.90768 4.91464 5.04642 5.06394 5.16430 Alpha virt. eigenvalues -- 5.19929 5.23362 5.25208 5.33668 5.33824 Alpha virt. eigenvalues -- 5.34767 5.38512 5.41277 5.64713 5.70640 Alpha virt. eigenvalues -- 5.74350 5.78345 5.80423 5.81623 5.95237 Alpha virt. eigenvalues -- 6.12465 6.26557 6.27614 6.45189 6.45935 Alpha virt. eigenvalues -- 6.49105 6.56423 6.63407 6.64036 6.81731 Alpha virt. eigenvalues -- 6.89132 6.91016 6.98566 7.12299 7.16903 Alpha virt. eigenvalues -- 7.19546 7.20507 22.53607 22.56211 22.65908 Alpha virt. eigenvalues -- 23.29304 23.65066 32.94945 44.03378 44.04040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249067 0.063900 0.003108 -0.090063 0.267123 -0.076594 2 C 0.063900 5.264017 0.266409 -0.116359 0.019506 0.005071 3 C 0.003108 0.266409 4.649641 0.346013 -0.059765 0.001646 4 N -0.090063 -0.116359 0.346013 6.709299 0.308861 -0.112802 5 C 0.267123 0.019506 -0.059765 0.308861 4.659538 0.672133 6 O -0.076594 0.005071 0.001646 -0.112802 0.672133 7.831342 7 C 0.008872 0.002542 -0.051297 0.252022 -0.046305 0.014411 8 H -0.000315 -0.000110 0.004035 -0.034265 -0.006417 0.002098 9 H -0.000315 -0.000110 0.004035 -0.034265 -0.006417 0.002098 10 H -0.000872 0.003868 -0.016235 -0.035450 0.007932 0.000960 11 O 0.006143 -0.079159 0.669398 -0.103606 0.001538 -0.000163 12 H -0.008461 0.377403 -0.013233 0.002462 -0.001087 -0.000051 13 H -0.008461 0.377403 -0.013233 0.002462 -0.001087 -0.000051 14 H 0.375313 -0.008584 -0.000757 0.001763 -0.011579 0.002852 15 H 0.375313 -0.008584 -0.000757 0.001763 -0.011579 0.002852 7 8 9 10 11 12 1 C 0.008872 -0.000315 -0.000315 -0.000872 0.006143 -0.008461 2 C 0.002542 -0.000110 -0.000110 0.003868 -0.079159 0.377403 3 C -0.051297 0.004035 0.004035 -0.016235 0.669398 -0.013233 4 N 0.252022 -0.034265 -0.034265 -0.035450 -0.103606 0.002462 5 C -0.046305 -0.006417 -0.006417 0.007932 0.001538 -0.001087 6 O 0.014411 0.002098 0.002098 0.000960 -0.000163 -0.000051 7 C 4.873364 0.410655 0.410655 0.407388 -0.010265 -0.000106 8 H 0.410655 0.530375 -0.027316 -0.021239 0.000411 -0.000018 9 H 0.410655 -0.027316 0.530375 -0.021239 0.000411 0.000069 10 H 0.407388 -0.021239 -0.021239 0.489607 0.019653 -0.000079 11 O -0.010265 0.000411 0.000411 0.019653 7.841418 0.002958 12 H -0.000106 -0.000018 0.000069 -0.000079 0.002958 0.528185 13 H -0.000106 0.000069 -0.000018 -0.000079 0.002958 -0.013941 14 H -0.000085 0.000113 -0.000069 0.000029 -0.000060 0.000940 15 H -0.000085 -0.000069 0.000113 0.000029 -0.000060 -0.007761 13 14 15 1 C -0.008461 0.375313 0.375313 2 C 0.377403 -0.008584 -0.008584 3 C -0.013233 -0.000757 -0.000757 4 N 0.002462 0.001763 0.001763 5 C -0.001087 -0.011579 -0.011579 6 O -0.000051 0.002852 0.002852 7 C -0.000106 -0.000085 -0.000085 8 H 0.000069 0.000113 -0.000069 9 H -0.000018 -0.000069 0.000113 10 H -0.000079 0.000029 0.000029 11 O 0.002958 -0.000060 -0.000060 12 H -0.013941 0.000940 -0.007761 13 H 0.528185 -0.007761 0.000940 14 H -0.007761 0.530292 -0.014459 15 H 0.000940 -0.014459 0.530292 Mulliken charges: 1 1 C -0.163760 2 C -0.167214 3 C 0.210991 4 N -0.097835 5 C 0.207602 6 O -0.345803 7 C -0.271660 8 H 0.141992 9 H 0.141992 10 H 0.165727 11 O -0.351577 12 H 0.132719 13 H 0.132719 14 H 0.132053 15 H 0.132053 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100346 2 C 0.098225 3 C 0.210991 4 N -0.097835 5 C 0.207602 6 O -0.345803 7 C 0.178050 11 O -0.351577 APT charges: 1 1 C -0.056048 2 C -0.049418 3 C 1.123991 4 N -0.938978 5 C 1.115383 6 O -0.798217 7 C 0.266839 8 H 0.000791 9 H 0.000791 10 H 0.054768 11 O -0.810336 12 H 0.022634 13 H 0.022634 14 H 0.022584 15 H 0.022584 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010880 2 C -0.004150 3 C 1.123991 4 N -0.938978 5 C 1.115383 6 O -0.798217 7 C 0.323188 11 O -0.810336 Electronic spatial extent (au): = 870.7690 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0267 Y= -1.6094 Z= 0.0000 Tot= 1.6096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2847 YY= -38.8783 ZZ= -44.0673 XY= -0.0604 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5413 YY= 9.8651 ZZ= 4.6761 XY= -0.0604 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5788 YYY= 5.8173 ZZZ= 0.0000 XYY= -0.2037 XXY= -8.2047 XXZ= 0.0000 XZZ= 0.7093 YZZ= -1.1856 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.4598 YYYY= -469.6128 ZZZZ= -60.1217 XXXY= -3.0620 XXXZ= -0.0000 YYYX= -1.4642 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.9500 XXZZ= -96.1787 YYZZ= -83.7857 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5439 N-N= 3.783969170390D+02 E-N=-1.691758423367D+03 KE= 3.982468304354D+02 Exact polarizability: 80.630 0.681 73.323 -0.000 0.000 47.962 Approx polarizability: 92.095 0.649 72.697 -0.000 0.000 57.805 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416036 0.000895824 -0.000000000 2 6 -0.000421527 0.000887058 0.000000000 3 6 -0.000388082 -0.001197770 -0.000000000 4 7 0.000037129 -0.001382585 0.000000000 5 6 0.000393825 -0.001227183 -0.000000000 6 8 -0.000329232 0.000135210 0.000000000 7 6 -0.000016558 0.001290722 -0.000000000 8 1 0.000004002 0.000098372 0.000000348 9 1 0.000004002 0.000098372 -0.000000348 10 1 0.000002600 0.000119977 0.000000000 11 8 0.000296001 0.000136211 0.000000000 12 1 0.000002202 0.000034803 0.000003615 13 1 0.000002202 0.000034803 -0.000003615 14 1 -0.000001301 0.000038094 -0.000003497 15 1 -0.000001301 0.000038094 0.000003497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382585 RMS 0.000448148 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4029941067 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3959098876 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000111 -0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014757088 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32465460D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.65D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.15D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.19D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.59D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.64D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.87D-14 3.06D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.44D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24120 -19.24119 -14.49557 -10.41016 -10.40895 Alpha occ. eigenvalues -- -10.32574 -10.31583 -10.31546 -1.18327 -1.16130 Alpha occ. eigenvalues -- -1.06944 -0.93097 -0.82043 -0.80125 -0.72711 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57862 -0.56617 -0.55127 Alpha occ. eigenvalues -- -0.53013 -0.51865 -0.51037 -0.50053 -0.49174 Alpha occ. eigenvalues -- -0.48225 -0.44118 -0.37995 -0.36685 -0.35149 Alpha virt. eigenvalues -- 0.04875 0.08713 0.09788 0.12871 0.14753 Alpha virt. eigenvalues -- 0.16104 0.18169 0.18738 0.19719 0.20239 Alpha virt. eigenvalues -- 0.21857 0.22558 0.23700 0.25299 0.25347 Alpha virt. eigenvalues -- 0.26530 0.29020 0.32257 0.32790 0.35118 Alpha virt. eigenvalues -- 0.36497 0.37337 0.37839 0.39370 0.39850 Alpha virt. eigenvalues -- 0.39902 0.43302 0.44809 0.46436 0.47184 Alpha virt. eigenvalues -- 0.47726 0.49327 0.50008 0.50287 0.50958 Alpha virt. eigenvalues -- 0.53033 0.53035 0.54286 0.54403 0.57171 Alpha virt. eigenvalues -- 0.58410 0.60557 0.61660 0.62978 0.63994 Alpha virt. eigenvalues -- 0.64194 0.65684 0.66940 0.69000 0.74384 Alpha virt. eigenvalues -- 0.75669 0.76903 0.79766 0.81159 0.82892 Alpha virt. eigenvalues -- 0.86085 0.88356 0.90032 0.94015 0.94048 Alpha virt. eigenvalues -- 0.95916 0.98404 1.01681 1.02983 1.05128 Alpha virt. eigenvalues -- 1.06156 1.06814 1.09311 1.11538 1.12131 Alpha virt. eigenvalues -- 1.12254 1.13735 1.18325 1.19944 1.22184 Alpha virt. eigenvalues -- 1.27717 1.29298 1.33358 1.38912 1.42010 Alpha virt. eigenvalues -- 1.44549 1.47645 1.50561 1.51749 1.56410 Alpha virt. eigenvalues -- 1.57253 1.58200 1.59196 1.59976 1.62682 Alpha virt. eigenvalues -- 1.63113 1.64784 1.64849 1.67432 1.71084 Alpha virt. eigenvalues -- 1.73193 1.74413 1.75020 1.77122 1.79575 Alpha virt. eigenvalues -- 1.83769 1.84663 1.89201 1.89631 1.92085 Alpha virt. eigenvalues -- 1.95412 1.99041 2.01637 2.02478 2.04929 Alpha virt. eigenvalues -- 2.08533 2.09567 2.11264 2.14217 2.14441 Alpha virt. eigenvalues -- 2.20840 2.26228 2.28274 2.29437 2.30299 Alpha virt. eigenvalues -- 2.30471 2.35776 2.36165 2.40515 2.40575 Alpha virt. eigenvalues -- 2.43173 2.46554 2.48228 2.49579 2.50491 Alpha virt. eigenvalues -- 2.52155 2.56139 2.56738 2.57724 2.61281 Alpha virt. eigenvalues -- 2.65920 2.66276 2.68911 2.70485 2.72300 Alpha virt. eigenvalues -- 2.78450 2.80568 2.80648 2.88153 2.89753 Alpha virt. eigenvalues -- 2.91105 2.94545 2.95262 2.97239 2.97838 Alpha virt. eigenvalues -- 3.00336 3.03633 3.03915 3.04503 3.05673 Alpha virt. eigenvalues -- 3.10716 3.12854 3.14651 3.15075 3.18480 Alpha virt. eigenvalues -- 3.23301 3.23539 3.24656 3.27208 3.29107 Alpha virt. eigenvalues -- 3.29788 3.30270 3.31873 3.32118 3.33633 Alpha virt. eigenvalues -- 3.36967 3.39022 3.41949 3.42611 3.42892 Alpha virt. eigenvalues -- 3.46949 3.48675 3.51036 3.52310 3.58144 Alpha virt. eigenvalues -- 3.59450 3.59910 3.61984 3.62044 3.67406 Alpha virt. eigenvalues -- 3.69396 3.71563 3.73509 3.86448 3.87425 Alpha virt. eigenvalues -- 3.90335 3.92724 3.93385 3.99185 3.99878 Alpha virt. eigenvalues -- 4.08261 4.13061 4.15435 4.17040 4.21509 Alpha virt. eigenvalues -- 4.25301 4.26033 4.30717 4.31695 4.34070 Alpha virt. eigenvalues -- 4.37550 4.42824 4.47378 4.52570 4.54232 Alpha virt. eigenvalues -- 4.63295 4.67392 4.82359 4.86505 4.90623 Alpha virt. eigenvalues -- 4.90819 4.91520 5.04592 5.06092 5.16465 Alpha virt. eigenvalues -- 5.19866 5.23365 5.25216 5.33731 5.33835 Alpha virt. eigenvalues -- 5.34799 5.38573 5.41342 5.64654 5.70497 Alpha virt. eigenvalues -- 5.74386 5.78366 5.80338 5.81642 5.95218 Alpha virt. eigenvalues -- 6.12336 6.26622 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63442 6.64073 6.81787 Alpha virt. eigenvalues -- 6.89151 6.91033 6.98625 7.12337 7.16885 Alpha virt. eigenvalues -- 7.19529 7.20560 22.53679 22.55755 22.65974 Alpha virt. eigenvalues -- 23.29491 23.65141 32.94774 44.03426 44.04091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251644 0.063127 0.003402 -0.089817 0.264725 -0.076066 2 C 0.063127 5.264835 0.265660 -0.117218 0.020818 0.004949 3 C 0.003402 0.265660 4.648514 0.346480 -0.059501 0.001645 4 N -0.089817 -0.117218 0.346480 6.709159 0.309189 -0.113206 5 C 0.264725 0.020818 -0.059501 0.309189 4.660158 0.672248 6 O -0.076066 0.004949 0.001645 -0.113206 0.672248 7.831107 7 C 0.008735 0.002718 -0.051221 0.252098 -0.045975 0.014472 8 H -0.000328 -0.000106 0.004023 -0.034260 -0.006377 0.002104 9 H -0.000328 -0.000106 0.004023 -0.034260 -0.006377 0.002104 10 H -0.000858 0.003822 -0.016007 -0.035000 0.007820 0.000961 11 O 0.006172 -0.079533 0.669862 -0.103756 0.001530 -0.000163 12 H -0.008473 0.377386 -0.013045 0.002469 -0.001156 -0.000049 13 H -0.008473 0.377386 -0.013045 0.002469 -0.001156 -0.000049 14 H 0.375058 -0.008423 -0.000787 0.001788 -0.011672 0.002829 15 H 0.375058 -0.008423 -0.000787 0.001788 -0.011672 0.002829 7 8 9 10 11 12 1 C 0.008735 -0.000328 -0.000328 -0.000858 0.006172 -0.008473 2 C 0.002718 -0.000106 -0.000106 0.003822 -0.079533 0.377386 3 C -0.051221 0.004023 0.004023 -0.016007 0.669862 -0.013045 4 N 0.252098 -0.034260 -0.034260 -0.035000 -0.103756 0.002469 5 C -0.045975 -0.006377 -0.006377 0.007820 0.001530 -0.001156 6 O 0.014472 0.002104 0.002104 0.000961 -0.000163 -0.000049 7 C 4.873160 0.410593 0.410593 0.407273 -0.010065 -0.000110 8 H 0.410593 0.530341 -0.027363 -0.021182 0.000412 -0.000018 9 H 0.410593 -0.027363 0.530341 -0.021182 0.000412 0.000069 10 H 0.407273 -0.021182 -0.021182 0.488856 0.019434 -0.000077 11 O -0.010065 0.000412 0.000412 0.019434 7.841960 0.002954 12 H -0.000110 -0.000018 0.000069 -0.000077 0.002954 0.528154 13 H -0.000110 0.000069 -0.000018 -0.000077 0.002954 -0.013960 14 H -0.000084 0.000114 -0.000069 0.000028 -0.000059 0.000929 15 H -0.000084 -0.000069 0.000114 0.000028 -0.000059 -0.007741 13 14 15 1 C -0.008473 0.375058 0.375058 2 C 0.377386 -0.008423 -0.008423 3 C -0.013045 -0.000787 -0.000787 4 N 0.002469 0.001788 0.001788 5 C -0.001156 -0.011672 -0.011672 6 O -0.000049 0.002829 0.002829 7 C -0.000110 -0.000084 -0.000084 8 H 0.000069 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000077 0.000028 0.000028 11 O 0.002954 -0.000059 -0.000059 12 H -0.013960 0.000929 -0.007741 13 H 0.528154 -0.007741 0.000929 14 H -0.007741 0.530298 -0.014412 15 H 0.000929 -0.014412 0.530298 Mulliken charges: 1 1 C -0.163581 2 C -0.166894 3 C 0.210781 4 N -0.097924 5 C 0.207396 6 O -0.345717 7 C -0.271995 8 H 0.142046 9 H 0.142046 10 H 0.166161 11 O -0.352055 12 H 0.132667 13 H 0.132667 14 H 0.132200 15 H 0.132200 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100820 2 C 0.098440 3 C 0.210781 4 N -0.097924 5 C 0.207396 6 O -0.345717 7 C 0.178258 11 O -0.352055 APT charges: 1 1 C -0.057194 2 C -0.049187 3 C 1.123655 4 N -0.938489 5 C 1.115637 6 O -0.797784 7 C 0.266762 8 H 0.000793 9 H 0.000793 10 H 0.054748 11 O -0.810747 12 H 0.022693 13 H 0.022693 14 H 0.022813 15 H 0.022813 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011567 2 C -0.003801 3 C 1.123655 4 N -0.938489 5 C 1.115637 6 O -0.797784 7 C 0.323097 11 O -0.810747 Electronic spatial extent (au): = 870.7670 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0106 Y= -1.6134 Z= -0.0000 Tot= 1.6135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2838 YY= -38.8540 ZZ= -44.0694 XY= -0.0714 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5480 YY= 9.8817 ZZ= 4.6663 XY= -0.0714 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4973 YYY= 5.8486 ZZZ= -0.0000 XYY= -0.2248 XXY= -8.2064 XXZ= -0.0000 XZZ= 0.7218 YZZ= -1.2078 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5598 YYYY= -469.4339 ZZZZ= -60.1166 XXXY= -3.0426 XXXZ= -0.0000 YYYX= -1.5066 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.8838 XXZZ= -96.1762 YYZZ= -83.8064 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5528 N-N= 3.783959098876D+02 E-N=-1.691760522002D+03 KE= 3.982468805330D+02 Exact polarizability: 80.637 0.666 73.318 0.000 -0.000 47.958 Approx polarizability: 92.085 0.641 72.694 0.000 0.000 57.804 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400575 -0.000570486 -0.000000000 2 6 0.000345190 0.000632544 0.000000000 3 6 -0.000706673 -0.001459789 -0.000000000 4 7 -0.000062326 0.000071304 0.000000000 5 6 -0.000629587 0.001326121 0.000000000 6 8 0.000151326 -0.000249838 -0.000000000 7 6 0.000967004 -0.000028503 -0.000000000 8 1 -0.000135287 0.000175481 0.000049252 9 1 -0.000135287 0.000175481 -0.000049252 10 1 -0.000034356 -0.000336494 0.000000000 11 8 0.000206190 0.000270462 0.000000000 12 1 -0.000089944 0.000122637 0.000019075 13 1 -0.000089944 0.000122637 -0.000019075 14 1 -0.000093440 -0.000125779 0.000017301 15 1 -0.000093440 -0.000125779 -0.000017301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459789 RMS 0.000401401 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4052232864 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3981419794 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000111 0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014757087 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32489699D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.56D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.21D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.07D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.16D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.55D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.47D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.89D-14 2.93D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.46D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24173 -19.24071 -14.49553 -10.41054 -10.40857 Alpha occ. eigenvalues -- -10.32565 -10.31587 -10.31547 -1.18330 -1.16134 Alpha occ. eigenvalues -- -1.06939 -0.93101 -0.82037 -0.80130 -0.72705 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57868 -0.56614 -0.55134 Alpha occ. eigenvalues -- -0.53019 -0.51870 -0.51039 -0.50051 -0.49127 Alpha occ. eigenvalues -- -0.48239 -0.44120 -0.38003 -0.36694 -0.35148 Alpha virt. eigenvalues -- 0.04877 0.08699 0.09789 0.12872 0.14750 Alpha virt. eigenvalues -- 0.16102 0.18197 0.18756 0.19689 0.20260 Alpha virt. eigenvalues -- 0.21856 0.22556 0.23706 0.25285 0.25361 Alpha virt. eigenvalues -- 0.26532 0.29000 0.32277 0.32794 0.35086 Alpha virt. eigenvalues -- 0.36501 0.37359 0.37864 0.39357 0.39846 Alpha virt. eigenvalues -- 0.39921 0.43300 0.44798 0.46431 0.47179 Alpha virt. eigenvalues -- 0.47715 0.49336 0.50029 0.50162 0.50960 Alpha virt. eigenvalues -- 0.53038 0.53045 0.54271 0.54402 0.57281 Alpha virt. eigenvalues -- 0.58377 0.60536 0.61649 0.63019 0.64013 Alpha virt. eigenvalues -- 0.64195 0.65675 0.66968 0.68994 0.74383 Alpha virt. eigenvalues -- 0.75660 0.76909 0.79817 0.81152 0.82844 Alpha virt. eigenvalues -- 0.86087 0.88376 0.90049 0.93970 0.94101 Alpha virt. eigenvalues -- 0.95903 0.98440 1.01704 1.02964 1.05092 Alpha virt. eigenvalues -- 1.06166 1.06819 1.09309 1.11563 1.11970 Alpha virt. eigenvalues -- 1.12259 1.13735 1.18328 1.19996 1.22161 Alpha virt. eigenvalues -- 1.27717 1.29352 1.33351 1.38908 1.41973 Alpha virt. eigenvalues -- 1.44601 1.47655 1.50564 1.51778 1.56374 Alpha virt. eigenvalues -- 1.57207 1.58236 1.59198 1.59969 1.62673 Alpha virt. eigenvalues -- 1.63120 1.64793 1.64803 1.67418 1.71043 Alpha virt. eigenvalues -- 1.73230 1.74423 1.75051 1.77243 1.79550 Alpha virt. eigenvalues -- 1.83768 1.84654 1.89215 1.89620 1.92075 Alpha virt. eigenvalues -- 1.95421 1.99038 2.01628 2.02625 2.04960 Alpha virt. eigenvalues -- 2.08535 2.09561 2.11210 2.14383 2.14390 Alpha virt. eigenvalues -- 2.20659 2.26203 2.28297 2.29383 2.30126 Alpha virt. eigenvalues -- 2.30409 2.35833 2.36136 2.40550 2.40716 Alpha virt. eigenvalues -- 2.43232 2.46456 2.48223 2.49548 2.50458 Alpha virt. eigenvalues -- 2.52183 2.56056 2.56941 2.57622 2.61312 Alpha virt. eigenvalues -- 2.65853 2.66235 2.68949 2.70439 2.72368 Alpha virt. eigenvalues -- 2.78523 2.80509 2.80635 2.88151 2.89757 Alpha virt. eigenvalues -- 2.91133 2.94535 2.95321 2.97350 2.97779 Alpha virt. eigenvalues -- 3.00380 3.03625 3.03880 3.04566 3.05682 Alpha virt. eigenvalues -- 3.10619 3.12914 3.14536 3.15160 3.18509 Alpha virt. eigenvalues -- 3.23273 3.23379 3.24657 3.27181 3.29270 Alpha virt. eigenvalues -- 3.29765 3.30349 3.31889 3.32114 3.33638 Alpha virt. eigenvalues -- 3.37186 3.39077 3.41909 3.42471 3.43126 Alpha virt. eigenvalues -- 3.46960 3.48605 3.50891 3.52443 3.58000 Alpha virt. eigenvalues -- 3.59462 3.59612 3.62005 3.62034 3.67325 Alpha virt. eigenvalues -- 3.69338 3.71478 3.73497 3.86477 3.87434 Alpha virt. eigenvalues -- 3.90406 3.92729 3.93378 3.99179 3.99872 Alpha virt. eigenvalues -- 4.08272 4.13118 4.15419 4.17296 4.21427 Alpha virt. eigenvalues -- 4.25287 4.26147 4.30824 4.31715 4.34148 Alpha virt. eigenvalues -- 4.37625 4.42463 4.47452 4.52544 4.54219 Alpha virt. eigenvalues -- 4.63315 4.67403 4.82368 4.86583 4.90582 Alpha virt. eigenvalues -- 4.90596 4.91541 5.04582 5.06124 5.16393 Alpha virt. eigenvalues -- 5.19820 5.23351 5.25232 5.33687 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38580 5.41377 5.64676 5.70511 Alpha virt. eigenvalues -- 5.74388 5.78311 5.80470 5.81627 5.95255 Alpha virt. eigenvalues -- 6.12391 6.26634 6.27669 6.45230 6.45963 Alpha virt. eigenvalues -- 6.49133 6.56436 6.63459 6.64084 6.81811 Alpha virt. eigenvalues -- 6.89142 6.91034 6.98623 7.12334 7.16826 Alpha virt. eigenvalues -- 7.19560 7.20578 22.53681 22.55769 22.65973 Alpha virt. eigenvalues -- 23.29422 23.65169 32.94794 44.03443 44.04061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247612 0.064496 0.003992 -0.090650 0.267167 -0.076767 2 C 0.064496 5.264652 0.264811 -0.116178 0.019393 0.005068 3 C 0.003992 0.264811 4.650264 0.346023 -0.059451 0.001651 4 N -0.090650 -0.116178 0.346023 6.709049 0.309040 -0.112857 5 C 0.267167 0.019393 -0.059451 0.309040 4.658608 0.672368 6 O -0.076767 0.005068 0.001651 -0.112857 0.672368 7.831916 7 C 0.008970 0.002413 -0.050946 0.252728 -0.046332 0.014334 8 H -0.000323 -0.000102 0.004028 -0.033948 -0.006364 0.002065 9 H -0.000323 -0.000102 0.004028 -0.033948 -0.006364 0.002065 10 H -0.000859 0.003845 -0.016319 -0.035527 0.007968 0.000963 11 O 0.005992 -0.078497 0.669278 -0.103893 0.001558 -0.000164 12 H -0.008348 0.377236 -0.013354 0.002487 -0.001103 -0.000049 13 H -0.008348 0.377236 -0.013354 0.002487 -0.001103 -0.000049 14 H 0.375386 -0.008641 -0.000815 0.001769 -0.011422 0.002838 15 H 0.375386 -0.008641 -0.000815 0.001769 -0.011422 0.002838 7 8 9 10 11 12 1 C 0.008970 -0.000323 -0.000323 -0.000859 0.005992 -0.008348 2 C 0.002413 -0.000102 -0.000102 0.003845 -0.078497 0.377236 3 C -0.050946 0.004028 0.004028 -0.016319 0.669278 -0.013354 4 N 0.252728 -0.033948 -0.033948 -0.035527 -0.103893 0.002487 5 C -0.046332 -0.006364 -0.006364 0.007968 0.001558 -0.001103 6 O 0.014334 0.002065 0.002065 0.000963 -0.000164 -0.000049 7 C 4.873002 0.410475 0.410475 0.407324 -0.010347 -0.000106 8 H 0.410475 0.530005 -0.027173 -0.021293 0.000411 -0.000019 9 H 0.410475 -0.027173 0.530005 -0.021293 0.000411 0.000069 10 H 0.407324 -0.021293 -0.021293 0.490051 0.019731 -0.000079 11 O -0.010347 0.000411 0.000411 0.019731 7.841162 0.002927 12 H -0.000106 -0.000019 0.000069 -0.000079 0.002927 0.528141 13 H -0.000106 0.000069 -0.000019 -0.000079 0.002927 -0.013889 14 H -0.000088 0.000112 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000088 -0.000068 0.000112 0.000028 -0.000058 -0.007735 13 14 15 1 C -0.008348 0.375386 0.375386 2 C 0.377236 -0.008641 -0.008641 3 C -0.013354 -0.000815 -0.000815 4 N 0.002487 0.001769 0.001769 5 C -0.001103 -0.011422 -0.011422 6 O -0.000049 0.002838 0.002838 7 C -0.000106 -0.000088 -0.000088 8 H 0.000069 0.000112 -0.000068 9 H -0.000019 -0.000068 0.000112 10 H -0.000079 0.000028 0.000028 11 O 0.002927 -0.000058 -0.000058 12 H -0.013889 0.000929 -0.007735 13 H 0.528141 -0.007735 0.000929 14 H -0.007735 0.530202 -0.014466 15 H 0.000929 -0.014466 0.530202 Mulliken charges: 1 1 C -0.163384 2 C -0.166990 3 C 0.210976 4 N -0.098352 5 C 0.207458 6 O -0.346218 7 C -0.271708 8 H 0.142125 9 H 0.142125 10 H 0.165511 11 O -0.351380 12 H 0.132892 13 H 0.132892 14 H 0.132027 15 H 0.132027 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100671 2 C 0.098793 3 C 0.210976 4 N -0.098352 5 C 0.207458 6 O -0.346218 7 C 0.178052 11 O -0.351380 APT charges: 1 1 C -0.055799 2 C -0.050693 3 C 1.123974 4 N -0.938604 5 C 1.114840 6 O -0.798623 7 C 0.267081 8 H 0.000925 9 H 0.000925 10 H 0.054574 11 O -0.809741 12 H 0.022896 13 H 0.022896 14 H 0.022675 15 H 0.022675 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010450 2 C -0.004901 3 C 1.123974 4 N -0.938604 5 C 1.114840 6 O -0.798623 7 C 0.323504 11 O -0.809741 Electronic spatial extent (au): = 870.7638 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0427 Y= -1.6182 Z= 0.0000 Tot= 1.6188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2847 YY= -38.8579 ZZ= -44.0622 XY= -0.0490 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5498 YY= 9.8770 ZZ= 4.6727 XY= -0.0490 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6630 YYY= 5.8220 ZZZ= 0.0000 XYY= -0.1813 XXY= -8.2352 XXZ= 0.0000 XZZ= 0.6983 YZZ= -1.1871 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5031 YYYY= -469.4556 ZZZZ= -60.1126 XXXY= -3.0858 XXXZ= 0.0000 YYYX= -1.4197 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9629 XXZZ= -96.1770 YYZZ= -83.7298 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5406 N-N= 3.783981419794D+02 E-N=-1.691765083499D+03 KE= 3.982470765306D+02 Exact polarizability: 80.614 0.690 73.330 -0.000 0.000 47.957 Approx polarizability: 92.064 0.651 72.705 -0.000 -0.000 57.800 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401495 0.000564198 0.000000000 2 6 -0.000344292 -0.000636681 -0.000000000 3 6 0.000697191 0.001464116 0.000000000 4 7 0.000064262 -0.000067694 -0.000000000 5 6 0.000637555 -0.001323394 -0.000000000 6 8 -0.000153086 0.000247554 0.000000000 7 6 -0.000966695 0.000033144 0.000000000 8 1 0.000134217 -0.000176861 -0.000052195 9 1 0.000134217 -0.000176861 0.000052195 10 1 0.000041171 0.000337069 -0.000000000 11 8 -0.000203813 -0.000269776 -0.000000000 12 1 0.000088692 -0.000122572 -0.000018352 13 1 0.000088692 -0.000122572 0.000018352 14 1 0.000091692 0.000125165 -0.000017786 15 1 0.000091692 0.000125165 0.000017786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464116 RMS 0.000401356 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040205032 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969377406 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 -0.000095 Rot= 1.000000 0.000063 0.000001 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014756854 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32484059D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32570 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48231 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19703 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25291 0.25356 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39360 0.39848 Alpha virt. eigenvalues -- 0.39913 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47720 0.49331 0.50018 0.50227 0.50959 Alpha virt. eigenvalues -- 0.53026 0.53047 0.54279 0.54402 0.57225 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64196 0.65680 0.66953 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93975 0.94091 Alpha virt. eigenvalues -- 0.95909 0.98421 1.01693 1.02974 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13736 1.18328 1.19969 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56391 Alpha virt. eigenvalues -- 1.57231 1.58218 1.59197 1.59972 1.62679 Alpha virt. eigenvalues -- 1.63117 1.64787 1.64828 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75037 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83767 1.84660 1.89207 1.89626 1.92080 Alpha virt. eigenvalues -- 1.95416 1.99039 2.01632 2.02550 2.04944 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11236 2.14232 2.14483 Alpha virt. eigenvalues -- 2.20752 2.26213 2.28285 2.29410 2.30215 Alpha virt. eigenvalues -- 2.30439 2.35801 2.36152 2.40494 2.40686 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48226 2.49563 2.50474 Alpha virt. eigenvalues -- 2.52170 2.56099 2.56836 2.57674 2.61297 Alpha virt. eigenvalues -- 2.65886 2.66252 2.68933 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78486 2.80499 2.80682 2.88152 2.89754 Alpha virt. eigenvalues -- 2.91123 2.94539 2.95291 2.97296 2.97809 Alpha virt. eigenvalues -- 3.00360 3.03625 3.03902 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12883 3.14584 3.15129 3.18494 Alpha virt. eigenvalues -- 3.23291 3.23454 3.24659 3.27194 3.29190 Alpha virt. eigenvalues -- 3.29778 3.30308 3.31881 3.32117 3.33631 Alpha virt. eigenvalues -- 3.37077 3.39052 3.41930 3.42538 3.43006 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50963 3.52375 3.58070 Alpha virt. eigenvalues -- 3.59456 3.59759 3.61993 3.62041 3.67365 Alpha virt. eigenvalues -- 3.69362 3.71522 3.73505 3.86463 3.87429 Alpha virt. eigenvalues -- 3.90370 3.92727 3.93381 3.99181 3.99876 Alpha virt. eigenvalues -- 4.08266 4.13093 4.15430 4.17163 4.21470 Alpha virt. eigenvalues -- 4.25298 4.26092 4.30773 4.31703 4.34109 Alpha virt. eigenvalues -- 4.37590 4.42638 4.47415 4.52554 4.54220 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86544 4.90586 Alpha virt. eigenvalues -- 4.90724 4.91531 5.04586 5.06112 5.16429 Alpha virt. eigenvalues -- 5.19842 5.23361 5.25221 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78339 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12362 6.26628 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64078 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20569 22.53680 22.55757 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94785 44.03434 44.04076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249623 0.063812 0.003699 -0.090232 0.265946 -0.076416 2 C 0.063812 5.264750 0.265229 -0.116700 0.020108 0.005008 3 C 0.003699 0.265229 4.649386 0.346255 -0.059477 0.001648 4 N -0.090232 -0.116700 0.346255 6.709111 0.309116 -0.113031 5 C 0.265946 0.020108 -0.059477 0.309116 4.659379 0.672308 6 O -0.076416 0.005008 0.001648 -0.113031 0.672308 7.831509 7 C 0.008852 0.002565 -0.051085 0.252408 -0.046153 0.014402 8 H -0.000312 -0.000104 0.003966 -0.033581 -0.006298 0.002049 9 H -0.000339 -0.000103 0.004087 -0.034633 -0.006443 0.002121 10 H -0.000859 0.003834 -0.016163 -0.035262 0.007894 0.000962 11 O 0.006082 -0.079015 0.669572 -0.103825 0.001545 -0.000163 12 H -0.008469 0.377333 -0.013154 0.002468 -0.001126 -0.000049 13 H -0.008351 0.377288 -0.013242 0.002489 -0.001134 -0.000050 14 H 0.375142 -0.008465 -0.000813 0.001791 -0.011568 0.002850 15 H 0.375303 -0.008599 -0.000789 0.001766 -0.011525 0.002818 7 8 9 10 11 12 1 C 0.008852 -0.000312 -0.000339 -0.000859 0.006082 -0.008469 2 C 0.002565 -0.000104 -0.000103 0.003834 -0.079015 0.377333 3 C -0.051085 0.003966 0.004087 -0.016163 0.669572 -0.013154 4 N 0.252408 -0.033581 -0.034633 -0.035262 -0.103825 0.002468 5 C -0.046153 -0.006298 -0.006443 0.007894 0.001545 -0.001126 6 O 0.014402 0.002049 0.002121 0.000962 -0.000163 -0.000049 7 C 4.873104 0.410297 0.410766 0.407300 -0.010206 -0.000109 8 H 0.410297 0.529534 -0.027266 -0.021106 0.000407 -0.000018 9 H 0.410766 -0.027266 0.530812 -0.021371 0.000415 0.000070 10 H 0.407300 -0.021106 -0.021371 0.489450 0.019582 -0.000078 11 O -0.010206 0.000407 0.000415 0.019582 7.841558 0.002935 12 H -0.000109 -0.000018 0.000070 -0.000078 0.002935 0.528156 13 H -0.000106 0.000068 -0.000019 -0.000078 0.002947 -0.013924 14 H -0.000090 0.000112 -0.000069 0.000028 -0.000058 0.000929 15 H -0.000082 -0.000068 0.000115 0.000028 -0.000058 -0.007733 13 14 15 1 C -0.008351 0.375142 0.375303 2 C 0.377288 -0.008465 -0.008599 3 C -0.013242 -0.000813 -0.000789 4 N 0.002489 0.001791 0.001766 5 C -0.001134 -0.011568 -0.011525 6 O -0.000050 0.002850 0.002818 7 C -0.000106 -0.000090 -0.000082 8 H 0.000068 0.000112 -0.000068 9 H -0.000019 -0.000069 0.000115 10 H -0.000078 0.000028 0.000028 11 O 0.002947 -0.000058 -0.000058 12 H -0.013924 0.000929 -0.007733 13 H 0.528138 -0.007742 0.000929 14 H -0.007742 0.530343 -0.014438 15 H 0.000929 -0.014438 0.530155 Mulliken charges: 1 1 C -0.163481 2 C -0.166942 3 C 0.210880 4 N -0.098140 5 C 0.207426 6 O -0.345966 7 C -0.271862 8 H 0.142321 9 H 0.141857 10 H 0.165839 11 O -0.351717 12 H 0.132769 13 H 0.132788 14 H 0.132048 15 H 0.132179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100747 2 C 0.098616 3 C 0.210880 4 N -0.098140 5 C 0.207426 6 O -0.345966 7 C 0.178154 11 O -0.351717 APT charges: 1 1 C -0.056493 2 C -0.049934 3 C 1.123805 4 N -0.938534 5 C 1.115229 6 O -0.798202 7 C 0.266907 8 H 0.001281 9 H 0.000446 10 H 0.054658 11 O -0.810240 12 H 0.022776 13 H 0.022813 14 H 0.022714 15 H 0.022774 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004346 3 C 1.123805 4 N -0.938534 5 C 1.115229 6 O -0.798202 7 C 0.323292 11 O -0.810240 Electronic spatial extent (au): = 870.7655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0014 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= 0.0051 YZ= 0.0103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0051 YZ= 0.0103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= -0.0004 XYY= -0.2028 XXY= -8.2208 XXZ= 0.0039 XZZ= 0.7100 YZZ= -1.1975 YYZ= 0.0318 XYZ= 0.0228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4441 ZZZZ= -60.1148 XXXY= -3.0643 XXXZ= 0.0005 YYYX= -1.4624 YYYZ= 0.1621 ZZZX= -0.0063 ZZZY= -0.0237 XXYY= -166.9235 XXZZ= -96.1766 YYZZ= -83.7685 XXYZ= -0.0133 YYXZ= 0.0607 ZZXY= 1.5466 N-N= 3.783969377406D+02 E-N=-1.691762598983D+03 KE= 3.982469369350D+02 Exact polarizability: 80.626 0.678 73.325 -0.000 0.017 47.958 Approx polarizability: 92.075 0.646 72.700 -0.004 0.016 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000122 -0.000000667 0.000166720 2 6 -0.000000194 0.000000833 -0.000019825 3 6 -0.000000311 -0.000000134 -0.000129992 4 7 -0.000000445 -0.000003390 0.000964512 5 6 0.000000125 -0.000000521 -0.000278299 6 8 0.000000098 -0.000000667 0.000084225 7 6 0.000003762 0.000006765 -0.001428247 8 1 -0.000100299 -0.000515965 0.000149267 9 1 0.000095866 0.000513806 0.000163984 10 1 0.000004368 -0.000000695 0.000270812 11 8 0.000000038 0.000000722 0.000052023 12 1 -0.000064116 0.000043475 0.000005656 13 1 0.000062632 -0.000043104 0.000005203 14 1 -0.000027386 -0.000053681 -0.000003028 15 1 0.000025985 0.000053221 -0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428247 RMS 0.000290348 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040205033 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969377406 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000000 0.000095 Rot= 1.000000 -0.000063 -0.000001 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014756854 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32484059D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32570 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48231 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19703 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25291 0.25356 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39360 0.39848 Alpha virt. eigenvalues -- 0.39913 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47720 0.49331 0.50018 0.50227 0.50959 Alpha virt. eigenvalues -- 0.53026 0.53047 0.54279 0.54402 0.57225 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64003 Alpha virt. eigenvalues -- 0.64196 0.65680 0.66953 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93975 0.94091 Alpha virt. eigenvalues -- 0.95909 0.98421 1.01693 1.02974 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13736 1.18328 1.19969 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50563 1.51763 1.56391 Alpha virt. eigenvalues -- 1.57231 1.58218 1.59197 1.59972 1.62679 Alpha virt. eigenvalues -- 1.63117 1.64787 1.64828 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75037 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83767 1.84660 1.89207 1.89626 1.92080 Alpha virt. eigenvalues -- 1.95416 1.99039 2.01632 2.02550 2.04944 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11236 2.14232 2.14483 Alpha virt. eigenvalues -- 2.20752 2.26213 2.28285 2.29410 2.30215 Alpha virt. eigenvalues -- 2.30439 2.35801 2.36152 2.40494 2.40686 Alpha virt. eigenvalues -- 2.43202 2.46505 2.48226 2.49563 2.50474 Alpha virt. eigenvalues -- 2.52170 2.56099 2.56836 2.57674 2.61297 Alpha virt. eigenvalues -- 2.65886 2.66252 2.68933 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78486 2.80499 2.80682 2.88152 2.89754 Alpha virt. eigenvalues -- 2.91123 2.94539 2.95291 2.97296 2.97809 Alpha virt. eigenvalues -- 3.00360 3.03625 3.03902 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10667 3.12883 3.14584 3.15129 3.18494 Alpha virt. eigenvalues -- 3.23291 3.23454 3.24659 3.27194 3.29190 Alpha virt. eigenvalues -- 3.29778 3.30308 3.31881 3.32117 3.33631 Alpha virt. eigenvalues -- 3.37077 3.39052 3.41930 3.42538 3.43006 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50963 3.52375 3.58070 Alpha virt. eigenvalues -- 3.59456 3.59759 3.61993 3.62041 3.67365 Alpha virt. eigenvalues -- 3.69362 3.71522 3.73505 3.86463 3.87429 Alpha virt. eigenvalues -- 3.90370 3.92727 3.93381 3.99181 3.99876 Alpha virt. eigenvalues -- 4.08266 4.13093 4.15430 4.17163 4.21470 Alpha virt. eigenvalues -- 4.25298 4.26092 4.30773 4.31703 4.34109 Alpha virt. eigenvalues -- 4.37590 4.42638 4.47415 4.52554 4.54220 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86544 4.90586 Alpha virt. eigenvalues -- 4.90724 4.91531 5.04586 5.06112 5.16429 Alpha virt. eigenvalues -- 5.19842 5.23361 5.25221 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78339 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12362 6.26628 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64078 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20569 22.53680 22.55757 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94785 44.03434 44.04076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249623 0.063812 0.003699 -0.090232 0.265946 -0.076416 2 C 0.063812 5.264750 0.265229 -0.116700 0.020108 0.005008 3 C 0.003699 0.265229 4.649386 0.346255 -0.059477 0.001648 4 N -0.090232 -0.116700 0.346255 6.709111 0.309116 -0.113031 5 C 0.265946 0.020108 -0.059477 0.309116 4.659379 0.672308 6 O -0.076416 0.005008 0.001648 -0.113031 0.672308 7.831509 7 C 0.008852 0.002565 -0.051085 0.252408 -0.046153 0.014402 8 H -0.000339 -0.000103 0.004087 -0.034633 -0.006443 0.002121 9 H -0.000312 -0.000104 0.003966 -0.033581 -0.006298 0.002049 10 H -0.000859 0.003834 -0.016163 -0.035262 0.007894 0.000962 11 O 0.006082 -0.079015 0.669572 -0.103825 0.001545 -0.000163 12 H -0.008351 0.377288 -0.013242 0.002489 -0.001134 -0.000050 13 H -0.008469 0.377333 -0.013154 0.002468 -0.001126 -0.000049 14 H 0.375303 -0.008599 -0.000789 0.001766 -0.011525 0.002818 15 H 0.375142 -0.008465 -0.000813 0.001791 -0.011568 0.002850 7 8 9 10 11 12 1 C 0.008852 -0.000339 -0.000312 -0.000859 0.006082 -0.008351 2 C 0.002565 -0.000103 -0.000104 0.003834 -0.079015 0.377288 3 C -0.051085 0.004087 0.003966 -0.016163 0.669572 -0.013242 4 N 0.252408 -0.034633 -0.033581 -0.035262 -0.103825 0.002489 5 C -0.046153 -0.006443 -0.006298 0.007894 0.001545 -0.001134 6 O 0.014402 0.002121 0.002049 0.000962 -0.000163 -0.000050 7 C 4.873104 0.410766 0.410297 0.407300 -0.010206 -0.000106 8 H 0.410766 0.530812 -0.027266 -0.021371 0.000415 -0.000019 9 H 0.410297 -0.027266 0.529534 -0.021106 0.000407 0.000068 10 H 0.407300 -0.021371 -0.021106 0.489450 0.019582 -0.000078 11 O -0.010206 0.000415 0.000407 0.019582 7.841558 0.002947 12 H -0.000106 -0.000019 0.000068 -0.000078 0.002947 0.528138 13 H -0.000109 0.000070 -0.000018 -0.000078 0.002935 -0.013924 14 H -0.000082 0.000115 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000090 -0.000069 0.000112 0.000028 -0.000058 -0.007742 13 14 15 1 C -0.008469 0.375303 0.375142 2 C 0.377333 -0.008599 -0.008465 3 C -0.013154 -0.000789 -0.000813 4 N 0.002468 0.001766 0.001791 5 C -0.001126 -0.011525 -0.011568 6 O -0.000049 0.002818 0.002850 7 C -0.000109 -0.000082 -0.000090 8 H 0.000070 0.000115 -0.000069 9 H -0.000018 -0.000068 0.000112 10 H -0.000078 0.000028 0.000028 11 O 0.002935 -0.000058 -0.000058 12 H -0.013924 0.000929 -0.007742 13 H 0.528156 -0.007733 0.000929 14 H -0.007733 0.530155 -0.014438 15 H 0.000929 -0.014438 0.530343 Mulliken charges: 1 1 C -0.163481 2 C -0.166942 3 C 0.210880 4 N -0.098140 5 C 0.207426 6 O -0.345966 7 C -0.271862 8 H 0.141857 9 H 0.142321 10 H 0.165839 11 O -0.351717 12 H 0.132788 13 H 0.132769 14 H 0.132179 15 H 0.132048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100747 2 C 0.098616 3 C 0.210880 4 N -0.098140 5 C 0.207426 6 O -0.345966 7 C 0.178154 11 O -0.351717 APT charges: 1 1 C -0.056493 2 C -0.049934 3 C 1.123805 4 N -0.938534 5 C 1.115229 6 O -0.798202 7 C 0.266907 8 H 0.000446 9 H 0.001281 10 H 0.054658 11 O -0.810240 12 H 0.022813 13 H 0.022776 14 H 0.022774 15 H 0.022714 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004346 3 C 1.123805 4 N -0.938534 5 C 1.115229 6 O -0.798202 7 C 0.323292 11 O -0.810240 Electronic spatial extent (au): = 870.7655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0014 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= -0.0051 YZ= -0.0103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0051 YZ= -0.0103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8353 ZZZ= 0.0004 XYY= -0.2028 XXY= -8.2208 XXZ= -0.0039 XZZ= 0.7100 YZZ= -1.1975 YYZ= -0.0318 XYZ= -0.0228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4441 ZZZZ= -60.1148 XXXY= -3.0643 XXXZ= -0.0005 YYYX= -1.4624 YYYZ= -0.1621 ZZZX= 0.0063 ZZZY= 0.0237 XXYY= -166.9235 XXZZ= -96.1766 YYZZ= -83.7685 XXYZ= 0.0133 YYXZ= -0.0607 ZZXY= 1.5466 N-N= 3.783969377406D+02 E-N=-1.691762598983D+03 KE= 3.982469369350D+02 Exact polarizability: 80.626 0.678 73.325 0.000 -0.017 47.958 Approx polarizability: 92.075 0.646 72.700 0.004 -0.016 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000122 -0.000000667 -0.000166720 2 6 -0.000000194 0.000000833 0.000019825 3 6 -0.000000311 -0.000000134 0.000129992 4 7 -0.000000445 -0.000003390 -0.000964512 5 6 0.000000125 -0.000000521 0.000278299 6 8 0.000000098 -0.000000667 -0.000084225 7 6 0.000003762 0.000006765 0.001428247 8 1 0.000095866 0.000513806 -0.000163984 9 1 -0.000100299 -0.000515965 -0.000149267 10 1 0.000004368 -0.000000695 -0.000270812 11 8 0.000000038 0.000000722 -0.000052023 12 1 0.000062632 -0.000043104 -0.000005203 13 1 -0.000064116 0.000043475 -0.000005656 14 1 0.000025985 0.000053221 0.000003011 15 1 -0.000027386 -0.000053681 0.000003028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428247 RMS 0.000290348 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040248836 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969421595 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 -0.000000 0.000017 Rot= 1.000000 0.000018 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014756589 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32468835D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09789 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35101 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39846 Alpha virt. eigenvalues -- 0.39913 0.43301 0.44804 0.46433 0.47181 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53031 0.53042 0.54275 0.54407 0.57225 Alpha virt. eigenvalues -- 0.58394 0.60546 0.61655 0.62997 0.63980 Alpha virt. eigenvalues -- 0.64213 0.65681 0.66957 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75666 0.76906 0.79791 0.81155 0.82868 Alpha virt. eigenvalues -- 0.86085 0.88365 0.90040 0.93992 0.94076 Alpha virt. eigenvalues -- 0.95910 0.98422 1.01693 1.02973 1.05108 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09308 1.11547 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13741 1.18327 1.19970 1.22172 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33356 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57231 1.58218 1.59196 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64793 1.64821 1.67425 1.71063 Alpha virt. eigenvalues -- 1.73212 1.74417 1.75036 1.77182 1.79562 Alpha virt. eigenvalues -- 1.83735 1.84691 1.89198 1.89636 1.92077 Alpha virt. eigenvalues -- 1.95418 1.99040 2.01633 2.02553 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09565 2.11236 2.14303 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28288 2.29409 2.30214 Alpha virt. eigenvalues -- 2.30439 2.35804 2.36150 2.40530 2.40649 Alpha virt. eigenvalues -- 2.43201 2.46495 2.48226 2.49565 2.50479 Alpha virt. eigenvalues -- 2.52168 2.56099 2.56836 2.57675 2.61298 Alpha virt. eigenvalues -- 2.65885 2.66256 2.68931 2.70459 2.72330 Alpha virt. eigenvalues -- 2.78485 2.80529 2.80650 2.88147 2.89757 Alpha virt. eigenvalues -- 2.91120 2.94528 2.95292 2.97301 2.97809 Alpha virt. eigenvalues -- 3.00360 3.03631 3.03899 3.04532 3.05678 Alpha virt. eigenvalues -- 3.10665 3.12885 3.14591 3.15123 3.18494 Alpha virt. eigenvalues -- 3.23288 3.23451 3.24659 3.27189 3.29183 Alpha virt. eigenvalues -- 3.29781 3.30308 3.31886 3.32119 3.33637 Alpha virt. eigenvalues -- 3.37077 3.39052 3.41928 3.42540 3.43004 Alpha virt. eigenvalues -- 3.46961 3.48639 3.50964 3.52377 3.58071 Alpha virt. eigenvalues -- 3.59457 3.59763 3.61884 3.62148 3.67364 Alpha virt. eigenvalues -- 3.69362 3.71523 3.73504 3.86463 3.87428 Alpha virt. eigenvalues -- 3.90369 3.92727 3.93379 3.99186 3.99876 Alpha virt. eigenvalues -- 4.08265 4.13091 4.15430 4.17169 4.21470 Alpha virt. eigenvalues -- 4.25294 4.26091 4.30769 4.31706 4.34110 Alpha virt. eigenvalues -- 4.37591 4.42637 4.47417 4.52555 4.54223 Alpha virt. eigenvalues -- 4.63300 4.67396 4.82362 4.86542 4.90604 Alpha virt. eigenvalues -- 4.90704 4.91533 5.04586 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33837 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78337 5.80403 5.81635 5.95236 Alpha virt. eigenvalues -- 6.12361 6.26629 6.27670 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98625 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53676 22.55764 22.65970 Alpha virt. eigenvalues -- 23.29455 23.65151 32.94782 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249616 0.063836 0.003694 -0.090237 0.265957 -0.076417 2 C 0.063836 5.264736 0.265242 -0.116701 0.020100 0.005008 3 C 0.003694 0.265242 4.649379 0.346257 -0.059478 0.001648 4 N -0.090237 -0.116701 0.346257 6.709096 0.309120 -0.113031 5 C 0.265957 0.020100 -0.059478 0.309120 4.659369 0.672309 6 O -0.076417 0.005008 0.001648 -0.113031 0.672309 7.831509 7 C 0.008853 0.002564 -0.051084 0.252415 -0.046153 0.014403 8 H -0.000329 -0.000111 0.004008 -0.034181 -0.006403 0.002086 9 H -0.000322 -0.000096 0.004044 -0.034026 -0.006338 0.002084 10 H -0.000858 0.003833 -0.016163 -0.035262 0.007894 0.000962 11 O 0.006082 -0.079014 0.669570 -0.103824 0.001545 -0.000163 12 H -0.008567 0.377445 -0.012993 0.002439 -0.001128 -0.000049 13 H -0.008261 0.377181 -0.013408 0.002518 -0.001130 -0.000049 14 H 0.375139 -0.008421 -0.000784 0.001812 -0.011767 0.002876 15 H 0.375309 -0.008650 -0.000816 0.001745 -0.011330 0.002792 7 8 9 10 11 12 1 C 0.008853 -0.000329 -0.000322 -0.000858 0.006082 -0.008567 2 C 0.002564 -0.000111 -0.000096 0.003833 -0.079014 0.377445 3 C -0.051084 0.004008 0.004044 -0.016163 0.669570 -0.012993 4 N 0.252415 -0.034181 -0.034026 -0.035262 -0.103824 0.002439 5 C -0.046153 -0.006403 -0.006338 0.007894 0.001545 -0.001128 6 O 0.014403 0.002086 0.002084 0.000962 -0.000163 -0.000049 7 C 4.873073 0.410621 0.410447 0.407301 -0.010206 -0.000108 8 H 0.410621 0.530310 -0.027267 -0.021273 0.000413 -0.000018 9 H 0.410447 -0.027267 0.530034 -0.021203 0.000410 0.000068 10 H 0.407301 -0.021273 -0.021203 0.489452 0.019582 -0.000077 11 O -0.010206 0.000413 0.000410 0.019582 7.841559 0.002892 12 H -0.000108 -0.000018 0.000068 -0.000077 0.002892 0.527854 13 H -0.000108 0.000070 -0.000019 -0.000079 0.002989 -0.013924 14 H -0.000086 0.000114 -0.000069 0.000028 -0.000058 0.000931 15 H -0.000086 -0.000068 0.000112 0.000028 -0.000058 -0.007764 13 14 15 1 C -0.008261 0.375139 0.375309 2 C 0.377181 -0.008421 -0.008650 3 C -0.013408 -0.000784 -0.000816 4 N 0.002518 0.001812 0.001745 5 C -0.001130 -0.011767 -0.011330 6 O -0.000049 0.002876 0.002792 7 C -0.000108 -0.000086 -0.000086 8 H 0.000070 0.000114 -0.000068 9 H -0.000019 -0.000069 0.000112 10 H -0.000079 0.000028 0.000028 11 O 0.002989 -0.000058 -0.000058 12 H -0.013924 0.000931 -0.007764 13 H 0.528441 -0.007711 0.000928 14 H -0.007711 0.530513 -0.014438 15 H 0.000928 -0.014438 0.529986 Mulliken charges: 1 1 C -0.163495 2 C -0.166952 3 C 0.210884 4 N -0.098139 5 C 0.207434 6 O -0.345967 7 C -0.271848 8 H 0.142029 9 H 0.142141 10 H 0.165835 11 O -0.351717 12 H 0.132999 13 H 0.132563 14 H 0.131921 15 H 0.132311 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100737 2 C 0.098610 3 C 0.210884 4 N -0.098139 5 C 0.207434 6 O -0.345967 7 C 0.178157 11 O -0.351717 APT charges: 1 1 C -0.056498 2 C -0.049940 3 C 1.123809 4 N -0.938543 5 C 1.115233 6 O -0.798202 7 C 0.266927 8 H 0.000762 9 H 0.000956 10 H 0.054658 11 O -0.810240 12 H 0.022988 13 H 0.022602 14 H 0.022562 15 H 0.022927 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011009 2 C -0.004350 3 C 1.123809 4 N -0.938543 5 C 1.115233 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0016 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8560 ZZ= -44.0659 XY= -0.0602 XZ= -0.0009 YZ= 0.0136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0009 YZ= 0.0136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8354 ZZZ= -0.0032 XYY= -0.2030 XXY= -8.2205 XXZ= 0.0253 XZZ= 0.7100 YZZ= -1.1972 YYZ= -0.0797 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5314 YYYY= -469.4446 ZZZZ= -60.1149 XXXY= -3.0643 XXXZ= -0.0004 YYYX= -1.4629 YYYZ= 0.1450 ZZZX= 0.0007 ZZZY= -0.0165 XXYY= -166.9239 XXZZ= -96.1767 YYZZ= -83.7683 XXYZ= -0.0518 YYXZ= -0.0114 ZZXY= 1.5467 N-N= 3.783969421595D+02 E-N=-1.691762600158D+03 KE= 3.982469417674D+02 Exact polarizability: 80.626 0.678 73.324 -0.000 0.012 47.958 Approx polarizability: 92.075 0.646 72.700 0.000 0.011 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003845 -0.000004223 0.000539655 2 6 -0.000004023 -0.000002453 0.000579293 3 6 -0.000000175 0.000001718 -0.000923619 4 7 0.000000193 -0.000000335 0.000156163 5 6 0.000000081 0.000001194 -0.000914205 6 8 -0.000000051 -0.000000817 0.000186773 7 6 0.000000775 0.000000048 0.000295410 8 1 0.000018859 0.000099793 -0.000028652 9 1 -0.000017601 -0.000100296 -0.000028145 10 1 0.000000830 0.000000386 -0.000053215 11 8 0.000000245 0.000000585 0.000187937 12 1 -0.000277477 0.000332637 0.000003459 13 1 0.000277927 -0.000330103 -0.000003552 14 1 -0.000292265 -0.000330376 -0.000002103 15 1 0.000288838 0.000332242 0.000004799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923619 RMS 0.000270184 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040248837 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969421596 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 -0.000017 Rot= 1.000000 -0.000018 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014756589 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32468835D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09789 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35101 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39846 Alpha virt. eigenvalues -- 0.39913 0.43301 0.44804 0.46433 0.47181 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50018 0.50225 0.50959 Alpha virt. eigenvalues -- 0.53031 0.53042 0.54275 0.54407 0.57225 Alpha virt. eigenvalues -- 0.58394 0.60546 0.61655 0.62997 0.63980 Alpha virt. eigenvalues -- 0.64213 0.65681 0.66957 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75666 0.76906 0.79791 0.81155 0.82868 Alpha virt. eigenvalues -- 0.86085 0.88365 0.90040 0.93992 0.94076 Alpha virt. eigenvalues -- 0.95910 0.98422 1.01693 1.02973 1.05108 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09308 1.11547 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13741 1.18327 1.19970 1.22172 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33356 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57231 1.58218 1.59196 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63116 1.64793 1.64821 1.67425 1.71063 Alpha virt. eigenvalues -- 1.73212 1.74417 1.75036 1.77182 1.79562 Alpha virt. eigenvalues -- 1.83735 1.84691 1.89198 1.89636 1.92077 Alpha virt. eigenvalues -- 1.95418 1.99040 2.01633 2.02553 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09565 2.11236 2.14303 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26215 2.28288 2.29409 2.30214 Alpha virt. eigenvalues -- 2.30439 2.35804 2.36150 2.40530 2.40649 Alpha virt. eigenvalues -- 2.43201 2.46495 2.48226 2.49565 2.50479 Alpha virt. eigenvalues -- 2.52168 2.56099 2.56836 2.57675 2.61298 Alpha virt. eigenvalues -- 2.65885 2.66256 2.68931 2.70459 2.72330 Alpha virt. eigenvalues -- 2.78485 2.80529 2.80650 2.88147 2.89757 Alpha virt. eigenvalues -- 2.91120 2.94528 2.95292 2.97301 2.97809 Alpha virt. eigenvalues -- 3.00360 3.03631 3.03899 3.04532 3.05678 Alpha virt. eigenvalues -- 3.10665 3.12885 3.14591 3.15123 3.18494 Alpha virt. eigenvalues -- 3.23288 3.23451 3.24659 3.27189 3.29183 Alpha virt. eigenvalues -- 3.29781 3.30308 3.31886 3.32119 3.33637 Alpha virt. eigenvalues -- 3.37077 3.39052 3.41928 3.42540 3.43004 Alpha virt. eigenvalues -- 3.46961 3.48639 3.50964 3.52377 3.58071 Alpha virt. eigenvalues -- 3.59457 3.59763 3.61884 3.62148 3.67364 Alpha virt. eigenvalues -- 3.69362 3.71523 3.73504 3.86463 3.87428 Alpha virt. eigenvalues -- 3.90369 3.92727 3.93379 3.99186 3.99876 Alpha virt. eigenvalues -- 4.08265 4.13091 4.15430 4.17169 4.21470 Alpha virt. eigenvalues -- 4.25294 4.26091 4.30769 4.31706 4.34110 Alpha virt. eigenvalues -- 4.37591 4.42637 4.47417 4.52555 4.54223 Alpha virt. eigenvalues -- 4.63300 4.67396 4.82362 4.86542 4.90604 Alpha virt. eigenvalues -- 4.90704 4.91533 5.04586 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33837 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78337 5.80403 5.81635 5.95236 Alpha virt. eigenvalues -- 6.12361 6.26629 6.27670 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64078 6.81798 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98625 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20568 22.53676 22.55764 22.65970 Alpha virt. eigenvalues -- 23.29455 23.65151 32.94782 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249616 0.063836 0.003694 -0.090237 0.265957 -0.076417 2 C 0.063836 5.264736 0.265242 -0.116701 0.020100 0.005008 3 C 0.003694 0.265242 4.649379 0.346257 -0.059478 0.001648 4 N -0.090237 -0.116701 0.346257 6.709096 0.309120 -0.113031 5 C 0.265957 0.020100 -0.059478 0.309120 4.659369 0.672309 6 O -0.076417 0.005008 0.001648 -0.113031 0.672309 7.831509 7 C 0.008853 0.002564 -0.051084 0.252415 -0.046153 0.014403 8 H -0.000322 -0.000096 0.004044 -0.034026 -0.006338 0.002084 9 H -0.000329 -0.000111 0.004008 -0.034181 -0.006403 0.002086 10 H -0.000858 0.003833 -0.016163 -0.035262 0.007894 0.000962 11 O 0.006082 -0.079014 0.669570 -0.103824 0.001545 -0.000163 12 H -0.008261 0.377181 -0.013408 0.002518 -0.001130 -0.000049 13 H -0.008567 0.377445 -0.012993 0.002439 -0.001128 -0.000049 14 H 0.375309 -0.008650 -0.000816 0.001745 -0.011330 0.002792 15 H 0.375139 -0.008421 -0.000784 0.001812 -0.011767 0.002876 7 8 9 10 11 12 1 C 0.008853 -0.000322 -0.000329 -0.000858 0.006082 -0.008261 2 C 0.002564 -0.000096 -0.000111 0.003833 -0.079014 0.377181 3 C -0.051084 0.004044 0.004008 -0.016163 0.669570 -0.013408 4 N 0.252415 -0.034026 -0.034181 -0.035262 -0.103824 0.002518 5 C -0.046153 -0.006338 -0.006403 0.007894 0.001545 -0.001130 6 O 0.014403 0.002084 0.002086 0.000962 -0.000163 -0.000049 7 C 4.873073 0.410447 0.410621 0.407301 -0.010206 -0.000108 8 H 0.410447 0.530034 -0.027267 -0.021203 0.000410 -0.000019 9 H 0.410621 -0.027267 0.530310 -0.021273 0.000413 0.000070 10 H 0.407301 -0.021203 -0.021273 0.489452 0.019582 -0.000079 11 O -0.010206 0.000410 0.000413 0.019582 7.841559 0.002989 12 H -0.000108 -0.000019 0.000070 -0.000079 0.002989 0.528441 13 H -0.000108 0.000068 -0.000018 -0.000077 0.002892 -0.013924 14 H -0.000086 0.000112 -0.000068 0.000028 -0.000058 0.000928 15 H -0.000086 -0.000069 0.000114 0.000028 -0.000058 -0.007711 13 14 15 1 C -0.008567 0.375309 0.375139 2 C 0.377445 -0.008650 -0.008421 3 C -0.012993 -0.000816 -0.000784 4 N 0.002439 0.001745 0.001812 5 C -0.001128 -0.011330 -0.011767 6 O -0.000049 0.002792 0.002876 7 C -0.000108 -0.000086 -0.000086 8 H 0.000068 0.000112 -0.000069 9 H -0.000018 -0.000068 0.000114 10 H -0.000077 0.000028 0.000028 11 O 0.002892 -0.000058 -0.000058 12 H -0.013924 0.000928 -0.007711 13 H 0.527854 -0.007764 0.000931 14 H -0.007764 0.529986 -0.014438 15 H 0.000931 -0.014438 0.530513 Mulliken charges: 1 1 C -0.163495 2 C -0.166952 3 C 0.210884 4 N -0.098139 5 C 0.207434 6 O -0.345967 7 C -0.271848 8 H 0.142141 9 H 0.142029 10 H 0.165835 11 O -0.351717 12 H 0.132563 13 H 0.132999 14 H 0.132311 15 H 0.131921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100737 2 C 0.098610 3 C 0.210884 4 N -0.098139 5 C 0.207434 6 O -0.345967 7 C 0.178157 11 O -0.351717 APT charges: 1 1 C -0.056498 2 C -0.049940 3 C 1.123809 4 N -0.938543 5 C 1.115233 6 O -0.798202 7 C 0.266927 8 H 0.000956 9 H 0.000762 10 H 0.054658 11 O -0.810240 12 H 0.022602 13 H 0.022988 14 H 0.022927 15 H 0.022562 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011009 2 C -0.004350 3 C 1.123809 4 N -0.938543 5 C 1.115233 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0016 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8560 ZZ= -44.0659 XY= -0.0602 XZ= 0.0009 YZ= -0.0136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0009 YZ= -0.0136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8354 ZZZ= 0.0032 XYY= -0.2030 XXY= -8.2205 XXZ= -0.0253 XZZ= 0.7100 YZZ= -1.1972 YYZ= 0.0797 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5314 YYYY= -469.4446 ZZZZ= -60.1149 XXXY= -3.0643 XXXZ= 0.0004 YYYX= -1.4629 YYYZ= -0.1450 ZZZX= -0.0007 ZZZY= 0.0165 XXYY= -166.9239 XXZZ= -96.1767 YYZZ= -83.7683 XXYZ= 0.0518 YYXZ= 0.0114 ZZXY= 1.5467 N-N= 3.783969421596D+02 E-N=-1.691762600158D+03 KE= 3.982469417674D+02 Exact polarizability: 80.626 0.678 73.324 0.000 -0.012 47.958 Approx polarizability: 92.075 0.646 72.700 -0.000 -0.011 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003845 -0.000004223 -0.000539655 2 6 -0.000004023 -0.000002453 -0.000579293 3 6 -0.000000175 0.000001718 0.000923619 4 7 0.000000193 -0.000000335 -0.000156163 5 6 0.000000081 0.000001194 0.000914205 6 8 -0.000000051 -0.000000817 -0.000186773 7 6 0.000000775 0.000000048 -0.000295410 8 1 -0.000017601 -0.000100296 0.000028145 9 1 0.000018859 0.000099793 0.000028652 10 1 0.000000830 0.000000386 0.000053215 11 8 0.000000245 0.000000585 -0.000187937 12 1 0.000277927 -0.000330103 0.000003552 13 1 -0.000277477 0.000332637 -0.000003459 14 1 0.000288838 0.000332242 -0.000004799 15 1 -0.000292265 -0.000330376 0.000002103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923619 RMS 0.000270184 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040198243 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969370557 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 -0.000000 -0.000003 Rot= 1.000000 0.000001 -0.000033 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014755293 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32484346D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50051 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21856 0.22557 0.23703 0.25292 0.25355 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32266 0.32791 0.35102 Alpha virt. eigenvalues -- 0.36500 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49332 0.50017 0.50226 0.50959 Alpha virt. eigenvalues -- 0.53027 0.53048 0.54277 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64002 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75659 0.76906 0.79795 0.81157 0.82869 Alpha virt. eigenvalues -- 0.86086 0.88368 0.90040 0.93992 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01691 1.02974 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09311 1.11550 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13737 1.18326 1.19971 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33354 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47650 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63115 1.64769 1.64845 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73211 1.74415 1.75037 1.77181 1.79562 Alpha virt. eigenvalues -- 1.83766 1.84657 1.89207 1.89628 1.92085 Alpha virt. eigenvalues -- 1.95416 1.99039 2.01632 2.02550 2.04946 Alpha virt. eigenvalues -- 2.08533 2.09564 2.11237 2.14297 2.14419 Alpha virt. eigenvalues -- 2.20748 2.26215 2.28289 2.29412 2.30212 Alpha virt. eigenvalues -- 2.30437 2.35803 2.36151 2.40530 2.40647 Alpha virt. eigenvalues -- 2.43201 2.46499 2.48224 2.49565 2.50473 Alpha virt. eigenvalues -- 2.52169 2.56102 2.56837 2.57677 2.61297 Alpha virt. eigenvalues -- 2.65885 2.66257 2.68930 2.70459 2.72329 Alpha virt. eigenvalues -- 2.78484 2.80534 2.80643 2.88150 2.89749 Alpha virt. eigenvalues -- 2.91119 2.94535 2.95293 2.97302 2.97804 Alpha virt. eigenvalues -- 3.00360 3.03629 3.03901 3.04530 3.05683 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14593 3.15119 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23452 3.24657 3.27193 3.29187 Alpha virt. eigenvalues -- 3.29779 3.30311 3.31883 3.32116 3.33632 Alpha virt. eigenvalues -- 3.37080 3.39051 3.41926 3.42542 3.43006 Alpha virt. eigenvalues -- 3.46959 3.48642 3.50964 3.52376 3.58071 Alpha virt. eigenvalues -- 3.59455 3.59762 3.62000 3.62037 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71519 3.73502 3.86464 3.87426 Alpha virt. eigenvalues -- 3.90372 3.92727 3.93381 3.99179 3.99881 Alpha virt. eigenvalues -- 4.08267 4.13089 4.15420 4.17169 4.21467 Alpha virt. eigenvalues -- 4.25295 4.26091 4.30771 4.31694 4.34130 Alpha virt. eigenvalues -- 4.37592 4.42641 4.47417 4.52557 4.54225 Alpha virt. eigenvalues -- 4.63301 4.67390 4.82359 4.86543 4.90606 Alpha virt. eigenvalues -- 4.90704 4.91531 5.04579 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23359 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80403 5.81635 5.95236 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98625 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20568 22.53677 22.55764 22.65965 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249630 0.063831 0.003687 -0.090234 0.265962 -0.076415 2 C 0.063831 5.264751 0.265247 -0.116698 0.020094 0.005008 3 C 0.003687 0.265247 4.649375 0.346254 -0.059472 0.001648 4 N -0.090234 -0.116698 0.346254 6.709100 0.309116 -0.113032 5 C 0.265962 0.020094 -0.059472 0.309116 4.659366 0.672308 6 O -0.076415 0.005008 0.001648 -0.113032 0.672308 7.831510 7 C 0.008853 0.002565 -0.051084 0.252415 -0.046153 0.014403 8 H -0.000331 -0.000100 0.004036 -0.034074 -0.006372 0.002083 9 H -0.000319 -0.000108 0.004016 -0.034133 -0.006369 0.002086 10 H -0.000858 0.003833 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079013 0.669570 -0.103825 0.001544 -0.000163 12 H -0.008227 0.377627 -0.013549 0.002520 -0.001164 -0.000047 13 H -0.008605 0.377003 -0.012855 0.002436 -0.001092 -0.000051 14 H 0.375557 -0.008349 -0.000828 0.001824 -0.011926 0.002877 15 H 0.374896 -0.008725 -0.000770 0.001733 -0.011174 0.002791 7 8 9 10 11 12 1 C 0.008853 -0.000331 -0.000319 -0.000858 0.006082 -0.008227 2 C 0.002565 -0.000100 -0.000108 0.003833 -0.079013 0.377627 3 C -0.051084 0.004036 0.004016 -0.016162 0.669570 -0.013549 4 N 0.252415 -0.034074 -0.034133 -0.035263 -0.103825 0.002520 5 C -0.046153 -0.006372 -0.006369 0.007894 0.001544 -0.001164 6 O 0.014403 0.002083 0.002086 0.000962 -0.000163 -0.000047 7 C 4.873073 0.410508 0.410561 0.407301 -0.010206 -0.000110 8 H 0.410508 0.530146 -0.027267 -0.021227 0.000411 -0.000019 9 H 0.410561 -0.027267 0.530199 -0.021249 0.000411 0.000069 10 H 0.407301 -0.021227 -0.021249 0.489452 0.019582 -0.000079 11 O -0.010206 0.000411 0.000411 0.019582 7.841560 0.002983 12 H -0.000110 -0.000019 0.000069 -0.000079 0.002983 0.527776 13 H -0.000106 0.000069 -0.000018 -0.000077 0.002898 -0.013924 14 H -0.000090 0.000114 -0.000069 0.000028 -0.000056 0.000900 15 H -0.000082 -0.000068 0.000112 0.000029 -0.000060 -0.007736 13 14 15 1 C -0.008605 0.375557 0.374896 2 C 0.377003 -0.008349 -0.008725 3 C -0.012855 -0.000828 -0.000770 4 N 0.002436 0.001824 0.001733 5 C -0.001092 -0.011926 -0.011174 6 O -0.000051 0.002877 0.002791 7 C -0.000106 -0.000090 -0.000082 8 H 0.000069 0.000114 -0.000068 9 H -0.000018 -0.000069 0.000112 10 H -0.000077 0.000028 0.000029 11 O 0.002898 -0.000056 -0.000060 12 H -0.013924 0.000900 -0.007736 13 H 0.528512 -0.007739 0.000958 14 H -0.007739 0.529879 -0.014439 15 H 0.000958 -0.014439 0.530614 Mulliken charges: 1 1 C -0.163507 2 C -0.166965 3 C 0.210889 4 N -0.098139 5 C 0.207438 6 O -0.345967 7 C -0.271848 8 H 0.142092 9 H 0.142077 10 H 0.165835 11 O -0.351718 12 H 0.132980 13 H 0.132591 14 H 0.132319 15 H 0.131922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100734 2 C 0.098606 3 C 0.210889 4 N -0.098139 5 C 0.207438 6 O -0.345967 7 C 0.178157 11 O -0.351718 APT charges: 1 1 C -0.056499 2 C -0.049940 3 C 1.123806 4 N -0.938544 5 C 1.115230 6 O -0.798203 7 C 0.266927 8 H 0.000904 9 H 0.000813 10 H 0.054658 11 O -0.810241 12 H 0.022792 13 H 0.022802 14 H 0.022751 15 H 0.022744 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004346 3 C 1.123806 4 N -0.938544 5 C 1.115230 6 O -0.798203 7 C 0.323302 11 O -0.810241 Electronic spatial extent (au): = 870.7656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0001 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8560 ZZ= -44.0659 XY= -0.0602 XZ= 0.0196 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= 0.0196 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8355 ZZZ= 0.0001 XYY= -0.2030 XXY= -8.2206 XXZ= -0.0003 XZZ= 0.7100 YZZ= -1.1972 YYZ= 0.0030 XYZ= -0.0265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5315 YYYY= -469.4456 ZZZZ= -60.1149 XXXY= -3.0643 XXXZ= 0.0289 YYYX= -1.4629 YYYZ= 0.0059 ZZZX= -0.0316 ZZZY= -0.0001 XXYY= -166.9239 XXZZ= -96.1767 YYZZ= -83.7683 XXYZ= 0.0003 YYXZ= 0.0128 ZZXY= 1.5467 N-N= 3.783969370557D+02 E-N=-1.691762590517D+03 KE= 3.982469372345D+02 Exact polarizability: 80.626 0.678 73.324 0.030 0.000 47.958 Approx polarizability: 92.075 0.646 72.700 0.038 0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006209 -0.000003553 -0.000707812 2 6 -0.000006573 -0.000002065 0.000698660 3 6 0.000000545 0.000000843 0.000550075 4 7 0.000000218 -0.000000187 0.000036281 5 6 -0.000000536 0.000000321 -0.000542994 6 8 0.000000365 -0.000000669 0.000128356 7 6 0.000000668 -0.000000287 -0.000053392 8 1 -0.000001345 -0.000021283 0.000005724 9 1 0.000002796 0.000020844 0.000005774 10 1 0.000000717 0.000000423 0.000006902 11 8 -0.000000230 0.000000752 -0.000127497 12 1 0.000470932 -0.000263056 -0.000019970 13 1 -0.000469804 0.000265903 -0.000027346 14 1 -0.000469032 -0.000255585 0.000020195 15 1 0.000465069 0.000257599 0.000027045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707812 RMS 0.000248426 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4040198242 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969370557 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 0.000003 Rot= 1.000000 -0.000001 0.000033 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014755293 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32484346D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50051 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21856 0.22557 0.23703 0.25292 0.25355 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32266 0.32791 0.35102 Alpha virt. eigenvalues -- 0.36500 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47721 0.49332 0.50017 0.50226 0.50959 Alpha virt. eigenvalues -- 0.53027 0.53048 0.54277 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62997 0.64002 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75659 0.76906 0.79795 0.81157 0.82869 Alpha virt. eigenvalues -- 0.86086 0.88368 0.90040 0.93992 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01691 1.02974 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06816 1.09311 1.11550 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13737 1.18326 1.19971 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29325 1.33354 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47650 1.50562 1.51763 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59197 1.59973 1.62677 Alpha virt. eigenvalues -- 1.63115 1.64769 1.64845 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73211 1.74415 1.75037 1.77181 1.79562 Alpha virt. eigenvalues -- 1.83766 1.84657 1.89207 1.89628 1.92085 Alpha virt. eigenvalues -- 1.95416 1.99039 2.01632 2.02550 2.04946 Alpha virt. eigenvalues -- 2.08533 2.09564 2.11237 2.14297 2.14419 Alpha virt. eigenvalues -- 2.20748 2.26215 2.28289 2.29412 2.30212 Alpha virt. eigenvalues -- 2.30437 2.35803 2.36151 2.40530 2.40647 Alpha virt. eigenvalues -- 2.43201 2.46499 2.48224 2.49565 2.50473 Alpha virt. eigenvalues -- 2.52169 2.56102 2.56837 2.57677 2.61297 Alpha virt. eigenvalues -- 2.65885 2.66257 2.68930 2.70459 2.72329 Alpha virt. eigenvalues -- 2.78484 2.80534 2.80643 2.88150 2.89749 Alpha virt. eigenvalues -- 2.91119 2.94535 2.95293 2.97302 2.97804 Alpha virt. eigenvalues -- 3.00360 3.03629 3.03901 3.04530 3.05683 Alpha virt. eigenvalues -- 3.10667 3.12884 3.14593 3.15119 3.18494 Alpha virt. eigenvalues -- 3.23290 3.23452 3.24657 3.27193 3.29187 Alpha virt. eigenvalues -- 3.29779 3.30311 3.31883 3.32116 3.33632 Alpha virt. eigenvalues -- 3.37080 3.39051 3.41926 3.42542 3.43006 Alpha virt. eigenvalues -- 3.46959 3.48642 3.50964 3.52376 3.58071 Alpha virt. eigenvalues -- 3.59455 3.59762 3.62000 3.62037 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71519 3.73502 3.86464 3.87426 Alpha virt. eigenvalues -- 3.90372 3.92727 3.93381 3.99179 3.99881 Alpha virt. eigenvalues -- 4.08267 4.13089 4.15420 4.17169 4.21467 Alpha virt. eigenvalues -- 4.25295 4.26091 4.30771 4.31694 4.34130 Alpha virt. eigenvalues -- 4.37592 4.42641 4.47417 4.52557 4.54225 Alpha virt. eigenvalues -- 4.63301 4.67390 4.82359 4.86543 4.90606 Alpha virt. eigenvalues -- 4.90704 4.91531 5.04579 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23359 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80403 5.81635 5.95236 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98625 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20568 22.53677 22.55764 22.65965 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94783 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249630 0.063831 0.003687 -0.090234 0.265962 -0.076415 2 C 0.063831 5.264751 0.265247 -0.116698 0.020094 0.005008 3 C 0.003687 0.265247 4.649375 0.346254 -0.059472 0.001648 4 N -0.090234 -0.116698 0.346254 6.709100 0.309116 -0.113032 5 C 0.265962 0.020094 -0.059472 0.309116 4.659366 0.672308 6 O -0.076415 0.005008 0.001648 -0.113032 0.672308 7.831510 7 C 0.008853 0.002565 -0.051084 0.252415 -0.046153 0.014403 8 H -0.000319 -0.000108 0.004016 -0.034133 -0.006369 0.002086 9 H -0.000331 -0.000100 0.004036 -0.034074 -0.006372 0.002083 10 H -0.000858 0.003833 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006082 -0.079013 0.669570 -0.103825 0.001544 -0.000163 12 H -0.008605 0.377003 -0.012855 0.002436 -0.001092 -0.000051 13 H -0.008227 0.377627 -0.013549 0.002520 -0.001164 -0.000047 14 H 0.374896 -0.008725 -0.000770 0.001733 -0.011174 0.002791 15 H 0.375557 -0.008349 -0.000828 0.001824 -0.011926 0.002877 7 8 9 10 11 12 1 C 0.008853 -0.000319 -0.000331 -0.000858 0.006082 -0.008605 2 C 0.002565 -0.000108 -0.000100 0.003833 -0.079013 0.377003 3 C -0.051084 0.004016 0.004036 -0.016162 0.669570 -0.012855 4 N 0.252415 -0.034133 -0.034074 -0.035263 -0.103825 0.002436 5 C -0.046153 -0.006369 -0.006372 0.007894 0.001544 -0.001092 6 O 0.014403 0.002086 0.002083 0.000962 -0.000163 -0.000051 7 C 4.873073 0.410561 0.410508 0.407301 -0.010206 -0.000106 8 H 0.410561 0.530199 -0.027267 -0.021249 0.000411 -0.000018 9 H 0.410508 -0.027267 0.530146 -0.021227 0.000411 0.000069 10 H 0.407301 -0.021249 -0.021227 0.489452 0.019582 -0.000077 11 O -0.010206 0.000411 0.000411 0.019582 7.841560 0.002898 12 H -0.000106 -0.000018 0.000069 -0.000077 0.002898 0.528512 13 H -0.000110 0.000069 -0.000019 -0.000079 0.002983 -0.013924 14 H -0.000082 0.000112 -0.000068 0.000029 -0.000060 0.000958 15 H -0.000090 -0.000069 0.000114 0.000028 -0.000056 -0.007739 13 14 15 1 C -0.008227 0.374896 0.375557 2 C 0.377627 -0.008725 -0.008349 3 C -0.013549 -0.000770 -0.000828 4 N 0.002520 0.001733 0.001824 5 C -0.001164 -0.011174 -0.011926 6 O -0.000047 0.002791 0.002877 7 C -0.000110 -0.000082 -0.000090 8 H 0.000069 0.000112 -0.000069 9 H -0.000019 -0.000068 0.000114 10 H -0.000079 0.000029 0.000028 11 O 0.002983 -0.000060 -0.000056 12 H -0.013924 0.000958 -0.007739 13 H 0.527776 -0.007736 0.000900 14 H -0.007736 0.530614 -0.014439 15 H 0.000900 -0.014439 0.529879 Mulliken charges: 1 1 C -0.163507 2 C -0.166965 3 C 0.210889 4 N -0.098139 5 C 0.207438 6 O -0.345967 7 C -0.271848 8 H 0.142077 9 H 0.142092 10 H 0.165835 11 O -0.351718 12 H 0.132591 13 H 0.132980 14 H 0.131922 15 H 0.132319 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100734 2 C 0.098606 3 C 0.210889 4 N -0.098139 5 C 0.207438 6 O -0.345967 7 C 0.178157 11 O -0.351718 APT charges: 1 1 C -0.056499 2 C -0.049940 3 C 1.123806 4 N -0.938544 5 C 1.115230 6 O -0.798203 7 C 0.266927 8 H 0.000813 9 H 0.000904 10 H 0.054658 11 O -0.810241 12 H 0.022802 13 H 0.022792 14 H 0.022744 15 H 0.022751 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004346 3 C 1.123806 4 N -0.938544 5 C 1.115230 6 O -0.798203 7 C 0.323302 11 O -0.810241 Electronic spatial extent (au): = 870.7656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0001 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8560 ZZ= -44.0659 XY= -0.0602 XZ= -0.0196 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6695 XY= -0.0602 XZ= -0.0196 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8355 ZZZ= -0.0001 XYY= -0.2030 XXY= -8.2206 XXZ= 0.0003 XZZ= 0.7100 YZZ= -1.1972 YYZ= -0.0030 XYZ= 0.0265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5315 YYYY= -469.4456 ZZZZ= -60.1149 XXXY= -3.0643 XXXZ= -0.0289 YYYX= -1.4629 YYYZ= -0.0059 ZZZX= 0.0316 ZZZY= 0.0001 XXYY= -166.9239 XXZZ= -96.1767 YYZZ= -83.7683 XXYZ= -0.0003 YYXZ= -0.0128 ZZXY= 1.5467 N-N= 3.783969370557D+02 E-N=-1.691762590516D+03 KE= 3.982469372344D+02 Exact polarizability: 80.626 0.678 73.324 -0.030 -0.000 47.958 Approx polarizability: 92.075 0.646 72.700 -0.038 -0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006209 -0.000003553 0.000707812 2 6 -0.000006573 -0.000002065 -0.000698660 3 6 0.000000545 0.000000843 -0.000550075 4 7 0.000000218 -0.000000187 -0.000036281 5 6 -0.000000536 0.000000321 0.000542994 6 8 0.000000365 -0.000000669 -0.000128356 7 6 0.000000668 -0.000000287 0.000053392 8 1 0.000002796 0.000020844 -0.000005774 9 1 -0.000001345 -0.000021283 -0.000005724 10 1 0.000000717 0.000000423 -0.000006902 11 8 -0.000000230 0.000000752 0.000127497 12 1 -0.000469804 0.000265903 0.000027346 13 1 0.000470932 -0.000263056 0.000019970 14 1 0.000465069 0.000257599 -0.000027045 15 1 -0.000469032 -0.000255585 -0.000020195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707812 RMS 0.000248426 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4036798569 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3965979605 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.34D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000001 0.000192 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014754669 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32494700D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.58D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.23D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.45D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.85D-05 8.18D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.32D-10 4.59D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.54D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.90D-14 2.99D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.46D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24154 -19.24096 -14.49554 -10.41040 -10.40875 Alpha occ. eigenvalues -- -10.32572 -10.31588 -10.31549 -1.18318 -1.16120 Alpha occ. eigenvalues -- -1.06935 -0.93117 -0.82039 -0.80143 -0.72710 Alpha occ. eigenvalues -- -0.64978 -0.61337 -0.57879 -0.56589 -0.55130 Alpha occ. eigenvalues -- -0.52991 -0.51870 -0.51014 -0.50126 -0.49144 Alpha occ. eigenvalues -- -0.48230 -0.44116 -0.38014 -0.36691 -0.35138 Alpha virt. eigenvalues -- 0.04877 0.08731 0.09790 0.12876 0.14740 Alpha virt. eigenvalues -- 0.16088 0.18162 0.18744 0.19717 0.20245 Alpha virt. eigenvalues -- 0.21838 0.22606 0.23679 0.25302 0.25355 Alpha virt. eigenvalues -- 0.26515 0.29004 0.32260 0.32775 0.35099 Alpha virt. eigenvalues -- 0.36429 0.37348 0.37826 0.39375 0.39860 Alpha virt. eigenvalues -- 0.39921 0.43264 0.44817 0.46429 0.47161 Alpha virt. eigenvalues -- 0.47720 0.49332 0.50017 0.50308 0.50978 Alpha virt. eigenvalues -- 0.53023 0.53044 0.54285 0.54426 0.57278 Alpha virt. eigenvalues -- 0.58395 0.60552 0.61650 0.62985 0.63974 Alpha virt. eigenvalues -- 0.64183 0.65688 0.66929 0.68999 0.74347 Alpha virt. eigenvalues -- 0.75707 0.76924 0.79805 0.81150 0.82870 Alpha virt. eigenvalues -- 0.86069 0.88348 0.90041 0.93967 0.94061 Alpha virt. eigenvalues -- 0.95913 0.98434 1.01697 1.02967 1.05138 Alpha virt. eigenvalues -- 1.06186 1.06827 1.09199 1.11547 1.12047 Alpha virt. eigenvalues -- 1.12233 1.13821 1.18326 1.19973 1.22192 Alpha virt. eigenvalues -- 1.27819 1.29323 1.33426 1.38890 1.41976 Alpha virt. eigenvalues -- 1.44574 1.47738 1.50552 1.51799 1.56395 Alpha virt. eigenvalues -- 1.57217 1.58212 1.59143 1.59969 1.62691 Alpha virt. eigenvalues -- 1.63154 1.64780 1.64808 1.67403 1.71072 Alpha virt. eigenvalues -- 1.73205 1.74348 1.75022 1.77108 1.79573 Alpha virt. eigenvalues -- 1.83715 1.84666 1.89273 1.89678 1.91874 Alpha virt. eigenvalues -- 1.95443 1.99093 2.01631 2.02519 2.04959 Alpha virt. eigenvalues -- 2.08510 2.09599 2.11251 2.14274 2.14426 Alpha virt. eigenvalues -- 2.20732 2.26205 2.28275 2.29425 2.30362 Alpha virt. eigenvalues -- 2.30438 2.35895 2.36114 2.40554 2.40623 Alpha virt. eigenvalues -- 2.43177 2.46525 2.48515 2.49589 2.50489 Alpha virt. eigenvalues -- 2.52236 2.55991 2.56878 2.57602 2.61399 Alpha virt. eigenvalues -- 2.65905 2.66267 2.68872 2.70452 2.72257 Alpha virt. eigenvalues -- 2.78417 2.80424 2.80635 2.88131 2.89649 Alpha virt. eigenvalues -- 2.91089 2.94664 2.95272 2.97285 2.97721 Alpha virt. eigenvalues -- 3.00432 3.03640 3.03867 3.04496 3.05590 Alpha virt. eigenvalues -- 3.10702 3.12844 3.14591 3.15235 3.18484 Alpha virt. eigenvalues -- 3.23310 3.23512 3.24704 3.27192 3.29183 Alpha virt. eigenvalues -- 3.29755 3.30313 3.31866 3.32067 3.33684 Alpha virt. eigenvalues -- 3.37076 3.39098 3.41897 3.42543 3.43002 Alpha virt. eigenvalues -- 3.46675 3.48668 3.50927 3.52341 3.58159 Alpha virt. eigenvalues -- 3.59498 3.59792 3.61893 3.61977 3.67344 Alpha virt. eigenvalues -- 3.69468 3.71526 3.73484 3.86293 3.87595 Alpha virt. eigenvalues -- 3.90485 3.92763 3.93484 3.99268 3.99833 Alpha virt. eigenvalues -- 4.08186 4.13034 4.15856 4.17149 4.21403 Alpha virt. eigenvalues -- 4.25325 4.26145 4.30888 4.31688 4.34126 Alpha virt. eigenvalues -- 4.37616 4.42681 4.47539 4.52710 4.54242 Alpha virt. eigenvalues -- 4.63279 4.67307 4.82455 4.86569 4.90517 Alpha virt. eigenvalues -- 4.90701 4.91594 5.04620 5.06022 5.16429 Alpha virt. eigenvalues -- 5.19823 5.23384 5.25225 5.33707 5.33806 Alpha virt. eigenvalues -- 5.34789 5.38607 5.41381 5.64624 5.70431 Alpha virt. eigenvalues -- 5.74356 5.78333 5.80429 5.81629 5.95166 Alpha virt. eigenvalues -- 6.12291 6.26570 6.27639 6.45168 6.45951 Alpha virt. eigenvalues -- 6.49112 6.56364 6.63416 6.64021 6.81702 Alpha virt. eigenvalues -- 6.89137 6.91042 6.98566 7.12305 7.16828 Alpha virt. eigenvalues -- 7.19499 7.20523 22.53624 22.55632 22.66156 Alpha virt. eigenvalues -- 23.29426 23.65049 32.94727 44.03437 44.04073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249871 0.062896 0.003825 -0.090552 0.265810 -0.076356 2 C 0.062896 5.265173 0.264964 -0.116993 0.020253 0.005011 3 C 0.003825 0.264964 4.650897 0.346117 -0.059730 0.001644 4 N -0.090552 -0.116993 0.346117 6.709234 0.309029 -0.113070 5 C 0.265810 0.020253 -0.059730 0.309029 4.660761 0.672323 6 O -0.076356 0.005011 0.001644 -0.113070 0.672323 7.831818 7 C 0.008850 0.002570 -0.051037 0.252508 -0.046120 0.014375 8 H -0.000326 -0.000104 0.004023 -0.034049 -0.006365 0.002081 9 H -0.000326 -0.000104 0.004023 -0.034049 -0.006365 0.002081 10 H -0.000854 0.003831 -0.016150 -0.035199 0.007875 0.000961 11 O 0.006076 -0.078914 0.669524 -0.103829 0.001541 -0.000163 12 H -0.008185 0.377246 -0.013463 0.002525 -0.001151 -0.000048 13 H -0.008185 0.377246 -0.013463 0.002525 -0.001151 -0.000048 14 H 0.375193 -0.008323 -0.000816 0.001827 -0.011824 0.002884 15 H 0.375193 -0.008323 -0.000816 0.001827 -0.011824 0.002884 7 8 9 10 11 12 1 C 0.008850 -0.000326 -0.000326 -0.000854 0.006076 -0.008185 2 C 0.002570 -0.000104 -0.000104 0.003831 -0.078914 0.377246 3 C -0.051037 0.004023 0.004023 -0.016150 0.669524 -0.013463 4 N 0.252508 -0.034049 -0.034049 -0.035199 -0.103829 0.002525 5 C -0.046120 -0.006365 -0.006365 0.007875 0.001541 -0.001151 6 O 0.014375 0.002081 0.002081 0.000961 -0.000163 -0.000048 7 C 4.873059 0.410500 0.410500 0.407304 -0.010189 -0.000109 8 H 0.410500 0.530118 -0.027255 -0.021240 0.000411 -0.000018 9 H 0.410500 -0.027255 0.530118 -0.021240 0.000411 0.000069 10 H 0.407304 -0.021240 -0.021240 0.489402 0.019545 -0.000079 11 O -0.010189 0.000411 0.000411 0.019545 7.841778 0.002988 12 H -0.000109 -0.000018 0.000069 -0.000079 0.002988 0.527937 13 H -0.000109 0.000069 -0.000018 -0.000079 0.002988 -0.013755 14 H -0.000089 0.000114 -0.000069 0.000028 -0.000057 0.000887 15 H -0.000089 -0.000069 0.000114 0.000028 -0.000057 -0.007701 13 14 15 1 C -0.008185 0.375193 0.375193 2 C 0.377246 -0.008323 -0.008323 3 C -0.013463 -0.000816 -0.000816 4 N 0.002525 0.001827 0.001827 5 C -0.001151 -0.011824 -0.011824 6 O -0.000048 0.002884 0.002884 7 C -0.000109 -0.000089 -0.000089 8 H 0.000069 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000079 0.000028 0.000028 11 O 0.002988 -0.000057 -0.000057 12 H -0.013755 0.000887 -0.007701 13 H 0.527937 -0.007701 0.000887 14 H -0.007701 0.530035 -0.014272 15 H 0.000887 -0.014272 0.530035 Mulliken charges: 1 1 C -0.162931 2 C -0.166428 3 C 0.210459 4 N -0.097850 5 C 0.206938 6 O -0.346378 7 C -0.271925 8 H 0.142108 9 H 0.142108 10 H 0.165867 11 O -0.352051 12 H 0.132858 13 H 0.132858 14 H 0.132183 15 H 0.132183 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101435 2 C 0.099288 3 C 0.210459 4 N -0.097850 5 C 0.206938 6 O -0.346378 7 C 0.178158 11 O -0.352051 APT charges: 1 1 C -0.056464 2 C -0.049982 3 C 1.123839 4 N -0.938875 5 C 1.115248 6 O -0.798378 7 C 0.266909 8 H 0.000882 9 H 0.000882 10 H 0.054591 11 O -0.810282 12 H 0.022936 13 H 0.022936 14 H 0.022880 15 H 0.022880 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010704 2 C -0.004111 3 C 1.123839 4 N -0.938875 5 C 1.115248 6 O -0.798378 7 C 0.323263 11 O -0.810282 Electronic spatial extent (au): = 870.7550 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0279 Y= -1.6118 Z= 0.0000 Tot= 1.6120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2718 YY= -38.8864 ZZ= -44.0642 XY= -0.0600 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5310 YY= 9.8544 ZZ= 4.6766 XY= -0.0600 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5882 YYY= 5.9556 ZZZ= 0.0000 XYY= -0.2029 XXY= -8.2606 XXZ= 0.0000 XZZ= 0.7097 YZZ= -1.1985 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5985 YYYY= -469.7298 ZZZZ= -60.1112 XXXY= -3.0661 XXXZ= -0.0000 YYYX= -1.4641 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.8770 XXZZ= -96.1622 YYZZ= -83.7911 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5468 N-N= 3.783965979605D+02 E-N=-1.691760447713D+03 KE= 3.982458522740D+02 Exact polarizability: 80.646 0.677 73.312 0.000 0.000 47.957 Approx polarizability: 92.097 0.644 72.696 0.000 0.000 57.807 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001697580 0.000643953 -0.000000000 2 6 -0.001724807 0.000587577 0.000000000 3 6 0.000167896 0.000297815 0.000000000 4 7 -0.000190572 0.000760157 0.000000000 5 6 -0.000063829 0.000154224 -0.000000000 6 8 -0.000348129 -0.000302864 0.000000000 7 6 0.000035151 -0.000340567 -0.000000000 8 1 -0.000005557 -0.000021896 0.000003302 9 1 -0.000005557 -0.000021896 -0.000003302 10 1 0.000000953 -0.000034414 -0.000000000 11 8 0.000434162 -0.000331404 0.000000000 12 1 0.000276736 -0.000349307 0.000012823 13 1 0.000276736 -0.000349307 -0.000012823 14 1 -0.000275381 -0.000346035 -0.000017543 15 1 -0.000275381 -0.000346035 0.000017543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724807 RMS 0.000442105 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044710374 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973874634 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.38D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000001 -0.000192 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014754689 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32471054D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.13D+00 5.63D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.16D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.42D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.82D-05 8.00D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.27D-10 4.56D-06. 18 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.48D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.86D-14 2.94D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.44D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 338 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24139 -19.24094 -14.49557 -10.41031 -10.40876 Alpha occ. eigenvalues -- -10.32566 -10.31583 -10.31545 -1.18338 -1.16144 Alpha occ. eigenvalues -- -1.06948 -0.93081 -0.82041 -0.80112 -0.72706 Alpha occ. eigenvalues -- -0.65022 -0.61318 -0.57851 -0.56642 -0.55131 Alpha occ. eigenvalues -- -0.53041 -0.51864 -0.51062 -0.49977 -0.49156 Alpha occ. eigenvalues -- -0.48234 -0.44121 -0.37983 -0.36687 -0.35159 Alpha virt. eigenvalues -- 0.04875 0.08680 0.09787 0.12867 0.14762 Alpha virt. eigenvalues -- 0.16119 0.18203 0.18751 0.19691 0.20254 Alpha virt. eigenvalues -- 0.21876 0.22507 0.23726 0.25283 0.25354 Alpha virt. eigenvalues -- 0.26547 0.29016 0.32274 0.32808 0.35104 Alpha virt. eigenvalues -- 0.36569 0.37351 0.37878 0.39346 0.39835 Alpha virt. eigenvalues -- 0.39902 0.43337 0.44790 0.46438 0.47202 Alpha virt. eigenvalues -- 0.47721 0.49331 0.50020 0.50141 0.50941 Alpha virt. eigenvalues -- 0.53029 0.53054 0.54273 0.54379 0.57176 Alpha virt. eigenvalues -- 0.58393 0.60542 0.61660 0.63009 0.64033 Alpha virt. eigenvalues -- 0.64206 0.65671 0.66980 0.68994 0.74417 Alpha virt. eigenvalues -- 0.75626 0.76889 0.79777 0.81161 0.82867 Alpha virt. eigenvalues -- 0.86099 0.88385 0.90039 0.94019 0.94088 Alpha virt. eigenvalues -- 0.95907 0.98409 1.01688 1.02979 1.05080 Alpha virt. eigenvalues -- 1.06137 1.06807 1.09418 1.11554 1.12055 Alpha virt. eigenvalues -- 1.12279 1.13648 1.18331 1.19967 1.22154 Alpha virt. eigenvalues -- 1.27617 1.29326 1.33284 1.38930 1.42006 Alpha virt. eigenvalues -- 1.44577 1.47565 1.50573 1.51728 1.56389 Alpha virt. eigenvalues -- 1.57243 1.58225 1.59250 1.59977 1.62664 Alpha virt. eigenvalues -- 1.63078 1.64780 1.64860 1.67447 1.71055 Alpha virt. eigenvalues -- 1.73218 1.74485 1.75049 1.77259 1.79551 Alpha virt. eigenvalues -- 1.83819 1.84650 1.89143 1.89574 1.92283 Alpha virt. eigenvalues -- 1.95392 1.98986 2.01635 2.02587 2.04927 Alpha virt. eigenvalues -- 2.08560 2.09528 2.11222 2.14331 2.14400 Alpha virt. eigenvalues -- 2.20765 2.26225 2.28299 2.29397 2.30059 Alpha virt. eigenvalues -- 2.30439 2.35716 2.36187 2.40511 2.40668 Alpha virt. eigenvalues -- 2.43231 2.46484 2.47933 2.49540 2.50462 Alpha virt. eigenvalues -- 2.52104 2.56193 2.56800 2.57754 2.61187 Alpha virt. eigenvalues -- 2.65870 2.66245 2.68986 2.70476 2.72407 Alpha virt. eigenvalues -- 2.78552 2.80649 2.80653 2.88171 2.89858 Alpha virt. eigenvalues -- 2.91151 2.94412 2.95311 2.97301 2.97903 Alpha virt. eigenvalues -- 3.00289 3.03619 3.03925 3.04565 3.05767 Alpha virt. eigenvalues -- 3.10629 3.12924 3.14599 3.14997 3.18504 Alpha virt. eigenvalues -- 3.23262 3.23402 3.24600 3.27198 3.29193 Alpha virt. eigenvalues -- 3.29795 3.30315 3.31896 3.32164 3.33578 Alpha virt. eigenvalues -- 3.37085 3.39004 3.41962 3.42537 3.43011 Alpha virt. eigenvalues -- 3.47235 3.48610 3.51003 3.52413 3.57965 Alpha virt. eigenvalues -- 3.59436 3.59731 3.62094 3.62096 3.67385 Alpha virt. eigenvalues -- 3.69268 3.71509 3.73529 3.86638 3.87267 Alpha virt. eigenvalues -- 3.90251 3.92688 3.93280 3.99093 3.99920 Alpha virt. eigenvalues -- 4.08340 4.13147 4.15021 4.17186 4.21532 Alpha virt. eigenvalues -- 4.25263 4.26037 4.30660 4.31717 4.34094 Alpha virt. eigenvalues -- 4.37566 4.42594 4.47294 4.52405 4.54209 Alpha virt. eigenvalues -- 4.63323 4.67483 4.82272 4.86517 4.90697 Alpha virt. eigenvalues -- 4.90701 4.91467 5.04554 5.06194 5.16430 Alpha virt. eigenvalues -- 5.19863 5.23336 5.25219 5.33712 5.33868 Alpha virt. eigenvalues -- 5.34807 5.38549 5.41334 5.64707 5.70579 Alpha virt. eigenvalues -- 5.74417 5.78343 5.80379 5.81641 5.95307 Alpha virt. eigenvalues -- 6.12435 6.26686 6.27698 6.45289 6.45975 Alpha virt. eigenvalues -- 6.49156 6.56508 6.63485 6.64135 6.81895 Alpha virt. eigenvalues -- 6.89156 6.91025 6.98685 7.12365 7.16889 Alpha virt. eigenvalues -- 7.19584 7.20614 22.53729 22.55899 22.65790 Alpha virt. eigenvalues -- 23.29485 23.65255 32.94839 44.03432 44.04078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249422 0.064732 0.003566 -0.089916 0.266084 -0.076477 2 C 0.064732 5.264362 0.265503 -0.116408 0.019954 0.005005 3 C 0.003566 0.265503 4.647873 0.346395 -0.059224 0.001652 4 N -0.089916 -0.116408 0.346395 6.708963 0.309205 -0.112993 5 C 0.266084 0.019954 -0.059224 0.309205 4.657994 0.672293 6 O -0.076477 0.005005 0.001652 -0.112993 0.672293 7.831198 7 C 0.008856 0.002559 -0.051131 0.252322 -0.046185 0.014432 8 H -0.000325 -0.000104 0.004029 -0.034158 -0.006376 0.002088 9 H -0.000325 -0.000104 0.004029 -0.034158 -0.006376 0.002088 10 H -0.000863 0.003836 -0.016175 -0.035326 0.007912 0.000962 11 O 0.006087 -0.079115 0.669617 -0.103821 0.001548 -0.000163 12 H -0.008638 0.377374 -0.012937 0.002432 -0.001107 -0.000050 13 H -0.008638 0.377374 -0.012937 0.002432 -0.001107 -0.000050 14 H 0.375250 -0.008743 -0.000784 0.001730 -0.011271 0.002784 15 H 0.375250 -0.008743 -0.000784 0.001730 -0.011271 0.002784 7 8 9 10 11 12 1 C 0.008856 -0.000325 -0.000325 -0.000863 0.006087 -0.008638 2 C 0.002559 -0.000104 -0.000104 0.003836 -0.079115 0.377374 3 C -0.051131 0.004029 0.004029 -0.016175 0.669617 -0.012937 4 N 0.252322 -0.034158 -0.034158 -0.035326 -0.103821 0.002432 5 C -0.046185 -0.006376 -0.006376 0.007912 0.001548 -0.001107 6 O 0.014432 0.002088 0.002088 0.000962 -0.000163 -0.000050 7 C 4.873087 0.410568 0.410568 0.407296 -0.010223 -0.000106 8 H 0.410568 0.530226 -0.027280 -0.021236 0.000411 -0.000018 9 H 0.410568 -0.027280 0.530226 -0.021236 0.000411 0.000069 10 H 0.407296 -0.021236 -0.021236 0.489503 0.019620 -0.000077 11 O -0.010223 0.000411 0.000411 0.019620 7.841338 0.002894 12 H -0.000106 -0.000018 0.000069 -0.000077 0.002894 0.528352 13 H -0.000106 0.000069 -0.000018 -0.000077 0.002894 -0.014092 14 H -0.000084 0.000113 -0.000068 0.000028 -0.000059 0.000971 15 H -0.000084 -0.000068 0.000113 0.000028 -0.000059 -0.007774 13 14 15 1 C -0.008638 0.375250 0.375250 2 C 0.377374 -0.008743 -0.008743 3 C -0.012937 -0.000784 -0.000784 4 N 0.002432 0.001730 0.001730 5 C -0.001107 -0.011271 -0.011271 6 O -0.000050 0.002784 0.002784 7 C -0.000106 -0.000084 -0.000084 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000077 0.000028 0.000028 11 O 0.002894 -0.000059 -0.000059 12 H -0.014092 0.000971 -0.007774 13 H 0.528352 -0.007774 0.000971 14 H -0.007774 0.530458 -0.014604 15 H 0.000971 -0.014604 0.530458 Mulliken charges: 1 1 C -0.164064 2 C -0.167483 3 C 0.211307 4 N -0.098429 5 C 0.207927 6 O -0.345554 7 C -0.271770 8 H 0.142061 9 H 0.142061 10 H 0.165803 11 O -0.351382 12 H 0.132708 13 H 0.132708 14 H 0.132053 15 H 0.132053 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100042 2 C 0.097933 3 C 0.211307 4 N -0.098429 5 C 0.207927 6 O -0.345554 7 C 0.178155 11 O -0.351382 APT charges: 1 1 C -0.056540 2 C -0.049902 3 C 1.123777 4 N -0.938213 5 C 1.115217 6 O -0.798027 7 C 0.266946 8 H 0.000835 9 H 0.000835 10 H 0.054725 11 O -0.810200 12 H 0.022658 13 H 0.022658 14 H 0.022614 15 H 0.022614 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011311 2 C -0.004585 3 C 1.123777 4 N -0.938213 5 C 1.115217 6 O -0.798027 7 C 0.323342 11 O -0.810200 Electronic spatial extent (au): = 870.7761 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0254 Y= -1.6198 Z= -0.0000 Tot= 1.6200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2967 YY= -38.8257 ZZ= -44.0675 XY= -0.0604 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5667 YY= 9.9043 ZZ= 4.6624 XY= -0.0604 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5721 YYY= 5.7156 ZZZ= -0.0000 XYY= -0.2031 XXY= -8.1803 XXZ= -0.0000 XZZ= 0.7103 YZZ= -1.1959 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.4648 YYYY= -469.1611 ZZZZ= -60.1185 XXXY= -3.0624 XXXZ= 0.0000 YYYX= -1.4617 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.9710 XXZZ= -96.1912 YYZZ= -83.7457 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5467 N-N= 3.783973874634D+02 E-N=-1.691764945974D+03 KE= 3.982480490450D+02 Exact polarizability: 80.606 0.679 73.337 -0.000 -0.000 47.958 Approx polarizability: 92.054 0.648 72.704 -0.000 -0.000 57.798 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001674577 -0.000657582 0.000000000 2 6 0.001701017 -0.000597517 -0.000000000 3 6 -0.000167011 -0.000294613 -0.000000000 4 7 0.000190900 -0.000762146 -0.000000000 5 6 0.000063167 -0.000151834 0.000000000 6 8 0.000349351 0.000301922 -0.000000000 7 6 -0.000033705 0.000341554 0.000000000 8 1 0.000007022 0.000021497 -0.000003281 9 1 0.000007022 0.000021497 0.000003281 10 1 0.000000403 0.000035312 0.000000000 11 8 -0.000435177 0.000333286 -0.000000000 12 1 -0.000273965 0.000354130 -0.000005431 13 1 -0.000273965 0.000354130 0.000005431 14 1 0.000269760 0.000350183 0.000010525 15 1 0.000269760 0.000350183 -0.000010525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701017 RMS 0.000438986 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044065844 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973232445 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000109 -0.000013 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000047 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014754140 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32426687D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.57D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.65D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 3.09D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24167 -19.24074 -14.49557 -10.41051 -10.40860 Alpha occ. eigenvalues -- -10.32572 -10.31586 -10.31544 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06944 -0.93097 -0.82042 -0.80127 -0.72712 Alpha occ. eigenvalues -- -0.65000 -0.61327 -0.57863 -0.56621 -0.55124 Alpha occ. eigenvalues -- -0.53014 -0.51865 -0.51038 -0.50049 -0.49177 Alpha occ. eigenvalues -- -0.48222 -0.44118 -0.37998 -0.36686 -0.35149 Alpha virt. eigenvalues -- 0.04875 0.08709 0.09789 0.12874 0.14751 Alpha virt. eigenvalues -- 0.16105 0.18179 0.18739 0.19708 0.20238 Alpha virt. eigenvalues -- 0.21867 0.22557 0.23696 0.25310 0.25345 Alpha virt. eigenvalues -- 0.26530 0.29018 0.32261 0.32776 0.35114 Alpha virt. eigenvalues -- 0.36505 0.37346 0.37858 0.39351 0.39850 Alpha virt. eigenvalues -- 0.39922 0.43303 0.44800 0.46436 0.47181 Alpha virt. eigenvalues -- 0.47723 0.49334 0.50022 0.50145 0.50957 Alpha virt. eigenvalues -- 0.53013 0.53038 0.54291 0.54406 0.57273 Alpha virt. eigenvalues -- 0.58394 0.60520 0.61674 0.63019 0.64020 Alpha virt. eigenvalues -- 0.64167 0.65691 0.66949 0.69000 0.74386 Alpha virt. eigenvalues -- 0.75642 0.76897 0.79794 0.81152 0.82864 Alpha virt. eigenvalues -- 0.86115 0.88371 0.90031 0.94066 0.94067 Alpha virt. eigenvalues -- 0.95908 0.98405 1.01612 1.02982 1.05102 Alpha virt. eigenvalues -- 1.06155 1.06824 1.09322 1.11527 1.12073 Alpha virt. eigenvalues -- 1.12274 1.13762 1.18304 1.19962 1.22174 Alpha virt. eigenvalues -- 1.27718 1.29323 1.33354 1.38911 1.42012 Alpha virt. eigenvalues -- 1.44518 1.47656 1.50570 1.51778 1.56393 Alpha virt. eigenvalues -- 1.57234 1.58221 1.59188 1.59975 1.62699 Alpha virt. eigenvalues -- 1.63110 1.64779 1.64780 1.67421 1.71047 Alpha virt. eigenvalues -- 1.73199 1.74412 1.75046 1.77216 1.79574 Alpha virt. eigenvalues -- 1.83772 1.84658 1.89197 1.89570 1.92083 Alpha virt. eigenvalues -- 1.95423 1.99030 2.01661 2.02587 2.04953 Alpha virt. eigenvalues -- 2.08535 2.09558 2.11228 2.14153 2.14457 Alpha virt. eigenvalues -- 2.20778 2.26212 2.28304 2.29411 2.30163 Alpha virt. eigenvalues -- 2.30444 2.35867 2.36154 2.40559 2.40563 Alpha virt. eigenvalues -- 2.43192 2.46507 2.48167 2.49566 2.50555 Alpha virt. eigenvalues -- 2.52085 2.56098 2.56910 2.57710 2.61329 Alpha virt. eigenvalues -- 2.65921 2.66227 2.68949 2.70474 2.72325 Alpha virt. eigenvalues -- 2.78622 2.80472 2.80641 2.88150 2.89713 Alpha virt. eigenvalues -- 2.91122 2.94532 2.95259 2.97323 2.97804 Alpha virt. eigenvalues -- 3.00318 3.03593 3.03844 3.04477 3.05681 Alpha virt. eigenvalues -- 3.10773 3.12880 3.14626 3.15173 3.18520 Alpha virt. eigenvalues -- 3.23299 3.23395 3.24634 3.27155 3.29192 Alpha virt. eigenvalues -- 3.29787 3.30233 3.31889 3.32170 3.33625 Alpha virt. eigenvalues -- 3.37018 3.39062 3.41949 3.42586 3.42981 Alpha virt. eigenvalues -- 3.46953 3.48632 3.50976 3.52327 3.58050 Alpha virt. eigenvalues -- 3.59456 3.59841 3.62001 3.62054 3.67472 Alpha virt. eigenvalues -- 3.69431 3.71470 3.73461 3.86448 3.87424 Alpha virt. eigenvalues -- 3.90435 3.92720 3.93282 3.99201 3.99884 Alpha virt. eigenvalues -- 4.08263 4.13016 4.15407 4.17142 4.21505 Alpha virt. eigenvalues -- 4.25332 4.26072 4.30646 4.31710 4.34231 Alpha virt. eigenvalues -- 4.37547 4.42640 4.47334 4.52519 4.54282 Alpha virt. eigenvalues -- 4.63310 4.67405 4.82351 4.86637 4.90600 Alpha virt. eigenvalues -- 4.90650 4.91536 5.04590 5.06183 5.16421 Alpha virt. eigenvalues -- 5.19847 5.23358 5.25223 5.33698 5.33815 Alpha virt. eigenvalues -- 5.34816 5.38576 5.41350 5.64652 5.70512 Alpha virt. eigenvalues -- 5.74384 5.78250 5.80496 5.81636 5.95222 Alpha virt. eigenvalues -- 6.12359 6.26605 6.27684 6.45223 6.45958 Alpha virt. eigenvalues -- 6.49140 6.56432 6.63445 6.64081 6.81786 Alpha virt. eigenvalues -- 6.89146 6.91036 6.98634 7.12328 7.16861 Alpha virt. eigenvalues -- 7.19559 7.20561 22.53679 22.55740 22.65966 Alpha virt. eigenvalues -- 23.29474 23.65179 32.94786 44.03401 44.04109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248756 0.063640 0.003297 -0.090472 0.266559 -0.076586 2 C 0.063640 5.266278 0.264588 -0.116510 0.020500 0.005013 3 C 0.003297 0.264588 4.651522 0.345377 -0.059372 0.001659 4 N -0.090472 -0.116510 0.345377 6.709231 0.310073 -0.113240 5 C 0.266559 0.020500 -0.059372 0.310073 4.656736 0.672707 6 O -0.076586 0.005013 0.001659 -0.113240 0.672707 7.831497 7 C 0.008837 0.002617 -0.051018 0.252246 -0.046137 0.014397 8 H -0.000325 -0.000108 0.004012 -0.034201 -0.006382 0.002108 9 H -0.000325 -0.000108 0.004012 -0.034201 -0.006382 0.002108 10 H -0.000844 0.003804 -0.016053 -0.035154 0.007859 0.000964 11 O 0.006093 -0.078950 0.669232 -0.103675 0.001530 -0.000163 12 H -0.008184 0.377333 -0.013440 0.002519 -0.001196 -0.000047 13 H -0.008184 0.377333 -0.013440 0.002519 -0.001196 -0.000047 14 H 0.375130 -0.008738 -0.000746 0.001733 -0.011251 0.002803 15 H 0.375130 -0.008738 -0.000746 0.001733 -0.011251 0.002803 7 8 9 10 11 12 1 C 0.008837 -0.000325 -0.000325 -0.000844 0.006093 -0.008184 2 C 0.002617 -0.000108 -0.000108 0.003804 -0.078950 0.377333 3 C -0.051018 0.004012 0.004012 -0.016053 0.669232 -0.013440 4 N 0.252246 -0.034201 -0.034201 -0.035154 -0.103675 0.002519 5 C -0.046137 -0.006382 -0.006382 0.007859 0.001530 -0.001196 6 O 0.014397 0.002108 0.002108 0.000964 -0.000163 -0.000047 7 C 4.873016 0.410584 0.410584 0.407255 -0.010087 -0.000111 8 H 0.410584 0.530365 -0.027426 -0.021175 0.000409 -0.000019 9 H 0.410584 -0.027426 0.530365 -0.021175 0.000409 0.000070 10 H 0.407255 -0.021175 -0.021175 0.489098 0.019505 -0.000079 11 O -0.010087 0.000409 0.000409 0.019505 7.841682 0.002975 12 H -0.000111 -0.000019 0.000070 -0.000079 0.002975 0.528056 13 H -0.000111 0.000070 -0.000019 -0.000079 0.002975 -0.013905 14 H -0.000082 0.000113 -0.000068 0.000028 -0.000060 0.000929 15 H -0.000082 -0.000068 0.000113 0.000028 -0.000060 -0.007738 13 14 15 1 C -0.008184 0.375130 0.375130 2 C 0.377333 -0.008738 -0.008738 3 C -0.013440 -0.000746 -0.000746 4 N 0.002519 0.001733 0.001733 5 C -0.001196 -0.011251 -0.011251 6 O -0.000047 0.002803 0.002803 7 C -0.000111 -0.000082 -0.000082 8 H 0.000070 0.000113 -0.000068 9 H -0.000019 -0.000068 0.000113 10 H -0.000079 0.000028 0.000028 11 O 0.002975 -0.000060 -0.000060 12 H -0.013905 0.000929 -0.007738 13 H 0.528056 -0.007738 0.000929 14 H -0.007738 0.530392 -0.014471 15 H 0.000929 -0.014471 0.530392 Mulliken charges: 1 1 C -0.162523 2 C -0.167953 3 C 0.211117 4 N -0.097977 5 C 0.207203 6 O -0.345975 7 C -0.271911 8 H 0.142042 9 H 0.142042 10 H 0.166017 11 O -0.351814 12 H 0.132838 13 H 0.132838 14 H 0.132027 15 H 0.132027 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101532 2 C 0.097722 3 C 0.211117 4 N -0.097977 5 C 0.207203 6 O -0.345975 7 C 0.178191 11 O -0.351814 APT charges: 1 1 C -0.056111 2 C -0.050256 3 C 1.123674 4 N -0.938531 5 C 1.115424 6 O -0.798471 7 C 0.266893 8 H 0.000755 9 H 0.000755 10 H 0.054896 11 O -0.810050 12 H 0.022682 13 H 0.022682 14 H 0.022829 15 H 0.022829 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010452 2 C -0.004891 3 C 1.123674 4 N -0.938531 5 C 1.115424 6 O -0.798471 7 C 0.323298 11 O -0.810050 Electronic spatial extent (au): = 870.7657 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0347 Y= -1.6146 Z= 0.0000 Tot= 1.6150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2822 YY= -38.8548 ZZ= -44.0706 XY= -0.0596 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5463 YY= 9.8810 ZZ= 4.6653 XY= -0.0596 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6258 YYY= 5.8342 ZZZ= 0.0000 XYY= -0.1952 XXY= -8.2046 XXZ= -0.0000 XZZ= 0.7057 YZZ= -1.2094 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5502 YYYY= -469.4409 ZZZZ= -60.1172 XXXY= -3.0097 XXXZ= 0.0000 YYYX= -1.6039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.8904 XXZZ= -96.1769 YYZZ= -83.8036 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5514 N-N= 3.783973232445D+02 E-N=-1.691763142897D+03 KE= 3.982469246964D+02 Exact polarizability: 80.634 0.677 73.325 0.000 -0.000 47.957 Approx polarizability: 92.085 0.635 72.700 0.000 -0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000927760 -0.001160137 -0.000000000 2 6 -0.000819373 0.001150863 0.000000000 3 6 0.000178890 0.000122191 0.000000000 4 7 -0.001990235 0.000075634 0.000000000 5 6 0.000288446 -0.000282396 -0.000000000 6 8 0.000745085 0.000253921 0.000000000 7 6 0.000869123 -0.000065027 -0.000000000 8 1 -0.000178708 0.000118515 0.000091102 9 1 -0.000178708 0.000118515 -0.000091102 10 1 0.000006870 -0.000180522 0.000000000 11 8 0.000773311 -0.000204256 -0.000000000 12 1 0.000298938 -0.000243289 0.000012967 13 1 0.000298938 -0.000243289 -0.000012967 14 1 0.000317592 0.000269638 0.000007280 15 1 0.000317592 0.000269638 -0.000007280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990235 RMS 0.000498531 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4037634471 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3966812770 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000109 0.000013 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014754103 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32539421D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.64D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.18D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.32D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 338 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24126 -19.24117 -14.49553 -10.41020 -10.40891 Alpha occ. eigenvalues -- -10.32566 -10.31585 -10.31549 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06939 -0.93101 -0.82039 -0.80129 -0.72704 Alpha occ. eigenvalues -- -0.65001 -0.61328 -0.57867 -0.56610 -0.55137 Alpha occ. eigenvalues -- -0.53018 -0.51869 -0.51037 -0.50055 -0.49124 Alpha occ. eigenvalues -- -0.48241 -0.44119 -0.37999 -0.36693 -0.35148 Alpha virt. eigenvalues -- 0.04877 0.08702 0.09788 0.12869 0.14751 Alpha virt. eigenvalues -- 0.16102 0.18188 0.18754 0.19700 0.20261 Alpha virt. eigenvalues -- 0.21847 0.22556 0.23710 0.25274 0.25364 Alpha virt. eigenvalues -- 0.26532 0.29002 0.32273 0.32807 0.35089 Alpha virt. eigenvalues -- 0.36492 0.37353 0.37844 0.39372 0.39846 Alpha virt. eigenvalues -- 0.39900 0.43298 0.44808 0.46431 0.47181 Alpha virt. eigenvalues -- 0.47718 0.49329 0.50015 0.50302 0.50961 Alpha virt. eigenvalues -- 0.53039 0.53061 0.54266 0.54398 0.57178 Alpha virt. eigenvalues -- 0.58393 0.60574 0.61636 0.62977 0.63987 Alpha virt. eigenvalues -- 0.64222 0.65668 0.66960 0.68994 0.74381 Alpha virt. eigenvalues -- 0.75687 0.76915 0.79789 0.81159 0.82872 Alpha virt. eigenvalues -- 0.86056 0.88363 0.90049 0.93917 0.94082 Alpha virt. eigenvalues -- 0.95911 0.98439 1.01774 1.02964 1.05116 Alpha virt. eigenvalues -- 1.06167 1.06809 1.09297 1.11574 1.12028 Alpha virt. eigenvalues -- 1.12239 1.13709 1.18349 1.19977 1.22171 Alpha virt. eigenvalues -- 1.27714 1.29326 1.33355 1.38909 1.41971 Alpha virt. eigenvalues -- 1.44632 1.47642 1.50555 1.51749 1.56391 Alpha virt. eigenvalues -- 1.57226 1.58216 1.59206 1.59971 1.62656 Alpha virt. eigenvalues -- 1.63122 1.64807 1.64862 1.67428 1.71079 Alpha virt. eigenvalues -- 1.73226 1.74424 1.75027 1.77151 1.79550 Alpha virt. eigenvalues -- 1.83766 1.84660 1.89218 1.89681 1.92076 Alpha virt. eigenvalues -- 1.95411 1.99049 2.01604 2.02517 2.04935 Alpha virt. eigenvalues -- 2.08534 2.09569 2.11246 2.14369 2.14451 Alpha virt. eigenvalues -- 2.20719 2.26218 2.28271 2.29412 2.30259 Alpha virt. eigenvalues -- 2.30432 2.35739 2.36146 2.40508 2.40728 Alpha virt. eigenvalues -- 2.43214 2.46502 2.48282 2.49564 2.50398 Alpha virt. eigenvalues -- 2.52249 2.56099 2.56769 2.57632 2.61259 Alpha virt. eigenvalues -- 2.65853 2.66283 2.68910 2.70447 2.72339 Alpha virt. eigenvalues -- 2.78349 2.80605 2.80645 2.88155 2.89796 Alpha virt. eigenvalues -- 2.91117 2.94544 2.95316 2.97273 2.97817 Alpha virt. eigenvalues -- 3.00393 3.03668 3.03953 3.04588 3.05682 Alpha virt. eigenvalues -- 3.10555 3.12886 3.14564 3.15060 3.18469 Alpha virt. eigenvalues -- 3.23281 3.23514 3.24672 3.27232 3.29184 Alpha virt. eigenvalues -- 3.29760 3.30392 3.31874 3.32059 3.33639 Alpha virt. eigenvalues -- 3.37140 3.39048 3.41908 3.42490 3.43036 Alpha virt. eigenvalues -- 3.46954 3.48652 3.50952 3.52426 3.58081 Alpha virt. eigenvalues -- 3.59455 3.59683 3.61988 3.62038 3.67256 Alpha virt. eigenvalues -- 3.69301 3.71573 3.73544 3.86477 3.87433 Alpha virt. eigenvalues -- 3.90303 3.92733 3.93479 3.99168 3.99869 Alpha virt. eigenvalues -- 4.08271 4.13164 4.15442 4.17193 4.21428 Alpha virt. eigenvalues -- 4.25258 4.26109 4.30895 4.31713 4.33997 Alpha virt. eigenvalues -- 4.37635 4.42634 4.47502 4.52592 4.54167 Alpha virt. eigenvalues -- 4.63297 4.67379 4.82369 4.86449 4.90615 Alpha virt. eigenvalues -- 4.90748 4.91531 5.04583 5.06035 5.16439 Alpha virt. eigenvalues -- 5.19839 5.23362 5.25220 5.33719 5.33845 Alpha virt. eigenvalues -- 5.34794 5.38576 5.41369 5.64677 5.70502 Alpha virt. eigenvalues -- 5.74387 5.78425 5.80316 5.81637 5.95250 Alpha virt. eigenvalues -- 6.12369 6.26628 6.27676 6.45232 6.45967 Alpha virt. eigenvalues -- 6.49129 6.56443 6.63442 6.64091 6.81806 Alpha virt. eigenvalues -- 6.89146 6.91032 6.98623 7.12340 7.16856 Alpha virt. eigenvalues -- 7.19522 7.20581 22.53676 22.55786 22.65978 Alpha virt. eigenvalues -- 23.29426 23.65140 32.94781 44.03461 44.04051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250523 0.063987 0.004098 -0.089997 0.265327 -0.076245 2 C 0.063987 5.263230 0.265879 -0.116890 0.019712 0.005003 3 C 0.004098 0.265879 4.647252 0.347134 -0.059582 0.001637 4 N -0.089997 -0.116890 0.347134 6.708960 0.308167 -0.112822 5 C 0.265327 0.019712 -0.059582 0.308167 4.662023 0.671908 6 O -0.076245 0.005003 0.001637 -0.112822 0.671908 7.831522 7 C 0.008869 0.002512 -0.051149 0.252583 -0.046170 0.014410 8 H -0.000326 -0.000100 0.004040 -0.034006 -0.006359 0.002062 9 H -0.000326 -0.000100 0.004040 -0.034006 -0.006359 0.002062 10 H -0.000873 0.003863 -0.016273 -0.035372 0.007928 0.000959 11 O 0.006070 -0.079076 0.669908 -0.103974 0.001559 -0.000164 12 H -0.008639 0.377289 -0.012959 0.002438 -0.001062 -0.000051 13 H -0.008639 0.377289 -0.012959 0.002438 -0.001062 -0.000051 14 H 0.375316 -0.008329 -0.000854 0.001824 -0.011844 0.002864 15 H 0.375316 -0.008329 -0.000854 0.001824 -0.011844 0.002864 7 8 9 10 11 12 1 C 0.008869 -0.000326 -0.000326 -0.000873 0.006070 -0.008639 2 C 0.002512 -0.000100 -0.000100 0.003863 -0.079076 0.377289 3 C -0.051149 0.004040 0.004040 -0.016273 0.669908 -0.012959 4 N 0.252583 -0.034006 -0.034006 -0.035372 -0.103974 0.002438 5 C -0.046170 -0.006359 -0.006359 0.007928 0.001559 -0.001062 6 O 0.014410 0.002062 0.002062 0.000959 -0.000164 -0.000051 7 C 4.873140 0.410483 0.410483 0.407344 -0.010325 -0.000105 8 H 0.410483 0.529979 -0.027110 -0.021300 0.000413 -0.000018 9 H 0.410483 -0.027110 0.529979 -0.021300 0.000413 0.000068 10 H 0.407344 -0.021300 -0.021300 0.489805 0.019660 -0.000078 11 O -0.010325 0.000413 0.000413 0.019660 7.841435 0.002907 12 H -0.000105 -0.000018 0.000068 -0.000078 0.002907 0.528241 13 H -0.000105 0.000068 -0.000018 -0.000078 0.002907 -0.013945 14 H -0.000091 0.000113 -0.000068 0.000028 -0.000056 0.000930 15 H -0.000091 -0.000068 0.000113 0.000028 -0.000056 -0.007739 13 14 15 1 C -0.008639 0.375316 0.375316 2 C 0.377289 -0.008329 -0.008329 3 C -0.012959 -0.000854 -0.000854 4 N 0.002438 0.001824 0.001824 5 C -0.001062 -0.011844 -0.011844 6 O -0.000051 0.002864 0.002864 7 C -0.000105 -0.000091 -0.000091 8 H 0.000068 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002907 -0.000056 -0.000056 12 H -0.013945 0.000930 -0.007739 13 H 0.528241 -0.007739 0.000930 14 H -0.007739 0.530109 -0.014408 15 H 0.000930 -0.014408 0.530109 Mulliken charges: 1 1 C -0.164459 2 C -0.165942 3 C 0.210643 4 N -0.098300 5 C 0.207657 6 O -0.345959 7 C -0.271790 8 H 0.142129 9 H 0.142129 10 H 0.165655 11 O -0.351620 12 H 0.132724 13 H 0.132724 14 H 0.132204 15 H 0.132204 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099950 2 C 0.099505 3 C 0.210643 4 N -0.098300 5 C 0.207657 6 O -0.345959 7 C 0.178124 11 O -0.351620 APT charges: 1 1 C -0.056884 2 C -0.049620 3 C 1.123937 4 N -0.938552 5 C 1.115035 6 O -0.797936 7 C 0.266956 8 H 0.000965 9 H 0.000965 10 H 0.054423 11 O -0.810434 12 H 0.022910 13 H 0.022910 14 H 0.022663 15 H 0.022663 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011558 2 C -0.003800 3 C 1.123937 4 N -0.938552 5 C 1.115035 6 O -0.797936 7 C 0.323308 11 O -0.810434 Electronic spatial extent (au): = 870.7653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0185 Y= -1.6169 Z= -0.0000 Tot= 1.6170 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2863 YY= -38.8572 ZZ= -44.0611 XY= -0.0608 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5514 YY= 9.8777 ZZ= 4.6737 XY= -0.0608 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5345 YYY= 5.8368 ZZZ= -0.0000 XYY= -0.2109 XXY= -8.2365 XXZ= 0.0000 XZZ= 0.7143 YZZ= -1.1852 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5131 YYYY= -469.4499 ZZZZ= -60.1123 XXXY= -3.1188 XXXZ= -0.0000 YYYX= -1.3221 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.9573 XXZZ= -96.1764 YYZZ= -83.7330 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5420 N-N= 3.783966812770D+02 E-N=-1.691762317329D+03 KE= 3.982469909773D+02 Exact polarizability: 80.618 0.680 73.324 0.000 0.000 47.958 Approx polarizability: 92.065 0.657 72.700 -0.000 0.000 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935247 0.001148875 0.000000000 2 6 0.000812369 -0.001157959 -0.000000000 3 6 -0.000181865 -0.000121853 -0.000000000 4 7 0.001989587 -0.000069896 -0.000000000 5 6 -0.000284485 0.000280909 0.000000000 6 8 -0.000742505 -0.000254842 -0.000000000 7 6 -0.000865422 0.000065499 0.000000000 8 1 0.000178759 -0.000119350 -0.000092630 9 1 0.000178759 -0.000119350 0.000092630 10 1 -0.000004964 0.000181744 -0.000000000 11 8 -0.000775706 0.000206171 0.000000000 12 1 -0.000298253 0.000246648 -0.000008193 13 1 -0.000298253 0.000246648 0.000008193 14 1 -0.000321634 -0.000266622 -0.000012421 15 1 -0.000321635 -0.000266622 0.000012421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989587 RMS 0.000498263 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4036825727 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3966004124 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.35D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000135 0.000017 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014753985 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32378274D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.67D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.13D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.11D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.20D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.38D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.89D-14 2.85D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24139 -19.24103 -14.49553 -10.41001 -10.40909 Alpha occ. eigenvalues -- -10.32567 -10.31582 -10.31551 -1.18327 -1.16133 Alpha occ. eigenvalues -- -1.06939 -0.93101 -0.82039 -0.80129 -0.72704 Alpha occ. eigenvalues -- -0.65000 -0.61329 -0.57863 -0.56614 -0.55138 Alpha occ. eigenvalues -- -0.53017 -0.51868 -0.51036 -0.50061 -0.49115 Alpha occ. eigenvalues -- -0.48244 -0.44120 -0.37997 -0.36693 -0.35149 Alpha virt. eigenvalues -- 0.04877 0.08705 0.09787 0.12869 0.14750 Alpha virt. eigenvalues -- 0.16101 0.18195 0.18738 0.19708 0.20251 Alpha virt. eigenvalues -- 0.21857 0.22564 0.23698 0.25286 0.25367 Alpha virt. eigenvalues -- 0.26529 0.29009 0.32269 0.32795 0.35100 Alpha virt. eigenvalues -- 0.36494 0.37348 0.37833 0.39379 0.39845 Alpha virt. eigenvalues -- 0.39940 0.43298 0.44803 0.46432 0.47179 Alpha virt. eigenvalues -- 0.47725 0.49318 0.50027 0.50153 0.50954 Alpha virt. eigenvalues -- 0.53038 0.53039 0.54283 0.54402 0.57295 Alpha virt. eigenvalues -- 0.58389 0.60571 0.61636 0.62975 0.64021 Alpha virt. eigenvalues -- 0.64212 0.65672 0.66958 0.68999 0.74387 Alpha virt. eigenvalues -- 0.75650 0.76912 0.79832 0.81151 0.82857 Alpha virt. eigenvalues -- 0.86055 0.88354 0.90045 0.94018 0.94084 Alpha virt. eigenvalues -- 0.95937 0.98414 1.01662 1.02973 1.05099 Alpha virt. eigenvalues -- 1.06163 1.06810 1.09308 1.11554 1.12039 Alpha virt. eigenvalues -- 1.12244 1.13756 1.18321 1.19969 1.22185 Alpha virt. eigenvalues -- 1.27720 1.29319 1.33360 1.38936 1.42004 Alpha virt. eigenvalues -- 1.44563 1.47659 1.50552 1.51779 1.56389 Alpha virt. eigenvalues -- 1.57229 1.58220 1.59194 1.59971 1.62629 Alpha virt. eigenvalues -- 1.63148 1.64771 1.64832 1.67421 1.71070 Alpha virt. eigenvalues -- 1.73210 1.74411 1.75051 1.77217 1.79571 Alpha virt. eigenvalues -- 1.83764 1.84642 1.89226 1.89634 1.92067 Alpha virt. eigenvalues -- 1.95423 1.99042 2.01602 2.02570 2.04943 Alpha virt. eigenvalues -- 2.08546 2.09560 2.11225 2.14397 2.14417 Alpha virt. eigenvalues -- 2.20727 2.26230 2.28232 2.29394 2.30232 Alpha virt. eigenvalues -- 2.30419 2.35838 2.36136 2.40539 2.40743 Alpha virt. eigenvalues -- 2.43235 2.46466 2.48267 2.49568 2.50377 Alpha virt. eigenvalues -- 2.52200 2.56056 2.56804 2.57657 2.61282 Alpha virt. eigenvalues -- 2.65806 2.66275 2.68911 2.70534 2.72276 Alpha virt. eigenvalues -- 2.78616 2.80402 2.80645 2.88149 2.89737 Alpha virt. eigenvalues -- 2.91158 2.94570 2.95277 2.97322 2.97831 Alpha virt. eigenvalues -- 3.00369 3.03613 3.03885 3.04527 3.05676 Alpha virt. eigenvalues -- 3.10702 3.12917 3.14511 3.15163 3.18452 Alpha virt. eigenvalues -- 3.23285 3.23439 3.24646 3.27157 3.29234 Alpha virt. eigenvalues -- 3.29793 3.30370 3.31915 3.32145 3.33641 Alpha virt. eigenvalues -- 3.37120 3.39019 3.41933 3.42429 3.43031 Alpha virt. eigenvalues -- 3.46927 3.48678 3.50929 3.52438 3.58040 Alpha virt. eigenvalues -- 3.59446 3.59747 3.61971 3.62053 3.67268 Alpha virt. eigenvalues -- 3.69331 3.71566 3.73524 3.86462 3.87446 Alpha virt. eigenvalues -- 3.90385 3.92730 3.93398 3.99184 3.99894 Alpha virt. eigenvalues -- 4.08246 4.13061 4.15453 4.17227 4.21481 Alpha virt. eigenvalues -- 4.25230 4.26099 4.30763 4.31704 4.34257 Alpha virt. eigenvalues -- 4.37569 4.42649 4.47473 4.52563 4.54166 Alpha virt. eigenvalues -- 4.63319 4.67394 4.82389 4.86329 4.90604 Alpha virt. eigenvalues -- 4.90866 4.91535 5.04577 5.05995 5.16442 Alpha virt. eigenvalues -- 5.19841 5.23370 5.25217 5.33739 5.33851 Alpha virt. eigenvalues -- 5.34788 5.38570 5.41374 5.64675 5.70507 Alpha virt. eigenvalues -- 5.74388 5.78455 5.80273 5.81641 5.95249 Alpha virt. eigenvalues -- 6.12354 6.26633 6.27668 6.45240 6.45967 Alpha virt. eigenvalues -- 6.49129 6.56440 6.63451 6.64083 6.81805 Alpha virt. eigenvalues -- 6.89146 6.91032 6.98625 7.12338 7.16859 Alpha virt. eigenvalues -- 7.19528 7.20572 22.53677 22.55772 22.65986 Alpha virt. eigenvalues -- 23.29426 23.65142 32.94780 44.03456 44.04057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249225 0.063877 0.003095 -0.089643 0.265934 -0.076221 2 C 0.063877 5.264667 0.265435 -0.117183 0.020593 0.004978 3 C 0.003095 0.265435 4.650641 0.346039 -0.059414 0.001627 4 N -0.089643 -0.117183 0.346039 6.708855 0.309249 -0.112760 5 C 0.265934 0.020593 -0.059414 0.309249 4.658226 0.672141 6 O -0.076221 0.004978 0.001627 -0.112760 0.672141 7.830590 7 C 0.008878 0.002489 -0.051094 0.252651 -0.046288 0.014442 8 H -0.000328 -0.000098 0.004052 -0.034005 -0.006349 0.002055 9 H -0.000328 -0.000098 0.004052 -0.034005 -0.006349 0.002055 10 H -0.000885 0.003867 -0.016240 -0.035404 0.007909 0.000958 11 O 0.006111 -0.079153 0.669769 -0.104022 0.001556 -0.000163 12 H -0.008296 0.377451 -0.013374 0.002526 -0.001192 -0.000048 13 H -0.008296 0.377451 -0.013374 0.002526 -0.001192 -0.000048 14 H 0.375072 -0.008624 -0.000745 0.001735 -0.011379 0.002787 15 H 0.375072 -0.008624 -0.000745 0.001735 -0.011379 0.002787 7 8 9 10 11 12 1 C 0.008878 -0.000328 -0.000328 -0.000885 0.006111 -0.008296 2 C 0.002489 -0.000098 -0.000098 0.003867 -0.079153 0.377451 3 C -0.051094 0.004052 0.004052 -0.016240 0.669769 -0.013374 4 N 0.252651 -0.034005 -0.034005 -0.035404 -0.104022 0.002526 5 C -0.046288 -0.006349 -0.006349 0.007909 0.001556 -0.001192 6 O 0.014442 0.002055 0.002055 0.000958 -0.000163 -0.000048 7 C 4.873191 0.410464 0.410464 0.407341 -0.010403 -0.000108 8 H 0.410464 0.530007 -0.027103 -0.021300 0.000416 -0.000018 9 H 0.410464 -0.027103 0.530007 -0.021300 0.000416 0.000069 10 H 0.407341 -0.021300 -0.021300 0.489774 0.019696 -0.000080 11 O -0.010403 0.000416 0.000416 0.019696 7.842315 0.002988 12 H -0.000108 -0.000018 0.000069 -0.000080 0.002988 0.528049 13 H -0.000108 0.000069 -0.000018 -0.000080 0.002988 -0.013884 14 H -0.000085 0.000112 -0.000068 0.000029 -0.000059 0.000926 15 H -0.000085 -0.000068 0.000112 0.000029 -0.000059 -0.007736 13 14 15 1 C -0.008296 0.375072 0.375072 2 C 0.377451 -0.008624 -0.008624 3 C -0.013374 -0.000745 -0.000745 4 N 0.002526 0.001735 0.001735 5 C -0.001192 -0.011379 -0.011379 6 O -0.000048 0.002787 0.002787 7 C -0.000108 -0.000085 -0.000085 8 H 0.000069 0.000112 -0.000068 9 H -0.000018 -0.000068 0.000112 10 H -0.000080 0.000029 0.000029 11 O 0.002988 -0.000059 -0.000059 12 H -0.013884 0.000926 -0.007736 13 H 0.528049 -0.007736 0.000926 14 H -0.007736 0.530285 -0.014444 15 H 0.000926 -0.014444 0.530285 Mulliken charges: 1 1 C -0.163268 2 C -0.167029 3 C 0.210274 4 N -0.098295 5 C 0.207932 6 O -0.345180 7 C -0.271748 8 H 0.142094 9 H 0.142094 10 H 0.165685 11 O -0.352397 12 H 0.132724 13 H 0.132724 14 H 0.132194 15 H 0.132194 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101121 2 C 0.098420 3 C 0.210274 4 N -0.098295 5 C 0.207932 6 O -0.345180 7 C 0.178125 11 O -0.352397 APT charges: 1 1 C -0.057017 2 C -0.049475 3 C 1.123437 4 N -0.938560 5 C 1.115529 6 O -0.797270 7 C 0.266954 8 H 0.000941 9 H 0.000941 10 H 0.054464 11 O -0.811094 12 H 0.022694 13 H 0.022694 14 H 0.022880 15 H 0.022880 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011256 2 C -0.004087 3 C 1.123437 4 N -0.938560 5 C 1.115529 6 O -0.797270 7 C 0.323300 11 O -0.811094 Electronic spatial extent (au): = 870.7653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0077 Y= -1.6168 Z= -0.0000 Tot= 1.6168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2871 YY= -38.8575 ZZ= -44.0603 XY= -0.0595 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5522 YY= 9.8775 ZZ= 4.6747 XY= -0.0595 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4660 YYY= 5.8390 ZZZ= -0.0000 XYY= -0.1628 XXY= -8.2392 XXZ= 0.0000 XZZ= 0.7154 YZZ= -1.1832 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5143 YYYY= -469.4515 ZZZZ= -60.1119 XXXY= -2.9920 XXXZ= -0.0000 YYYX= -1.5019 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.9634 XXZZ= -96.1766 YYZZ= -83.7281 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5598 N-N= 3.783966004124D+02 E-N=-1.691762209194D+03 KE= 3.982470098281D+02 Exact polarizability: 80.617 0.683 73.326 -0.000 -0.000 47.958 Approx polarizability: 92.064 0.656 72.702 -0.000 0.000 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284761 -0.001295308 0.000000000 2 6 -0.000451088 0.001310820 -0.000000000 3 6 -0.000673191 -0.000917521 -0.000000000 4 7 0.002666123 -0.000031146 -0.000000000 5 6 -0.000770218 0.001074319 0.000000000 6 8 -0.000309467 -0.000124516 -0.000000000 7 6 -0.000947853 0.000052352 0.000000000 8 1 0.000211773 -0.000128679 -0.000112118 9 1 0.000211773 -0.000128679 0.000112118 10 1 -0.000006587 0.000192307 -0.000000000 11 8 -0.000332669 0.000068981 0.000000000 12 1 0.000185885 -0.000203859 0.000061872 13 1 0.000185885 -0.000203859 -0.000061872 14 1 0.000157198 0.000167393 0.000059432 15 1 0.000157198 0.000167393 -0.000059432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666123 RMS 0.000585330 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4046328736 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3975495272 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000135 -0.000017 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014753977 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32587442D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.52D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.21D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.07D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.15D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.62D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.87D-14 3.06D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24190 -19.24051 -14.49557 -10.41070 -10.40842 Alpha occ. eigenvalues -- -10.32572 -10.31588 -10.31542 -1.18329 -1.16132 Alpha occ. eigenvalues -- -1.06944 -0.93097 -0.82042 -0.80126 -0.72712 Alpha occ. eigenvalues -- -0.65000 -0.61327 -0.57869 -0.56616 -0.55122 Alpha occ. eigenvalues -- -0.53018 -0.51866 -0.51036 -0.50044 -0.49186 Alpha occ. eigenvalues -- -0.48219 -0.44117 -0.38001 -0.36685 -0.35146 Alpha virt. eigenvalues -- 0.04874 0.08708 0.09789 0.12874 0.14752 Alpha virt. eigenvalues -- 0.16105 0.18171 0.18755 0.19700 0.20248 Alpha virt. eigenvalues -- 0.21856 0.22550 0.23708 0.25298 0.25341 Alpha virt. eigenvalues -- 0.26533 0.29011 0.32265 0.32788 0.35103 Alpha virt. eigenvalues -- 0.36504 0.37350 0.37867 0.39349 0.39850 Alpha virt. eigenvalues -- 0.39883 0.43304 0.44806 0.46435 0.47184 Alpha virt. eigenvalues -- 0.47716 0.49345 0.50010 0.50294 0.50964 Alpha virt. eigenvalues -- 0.53035 0.53039 0.54275 0.54403 0.57156 Alpha virt. eigenvalues -- 0.58398 0.60522 0.61674 0.63022 0.63987 Alpha virt. eigenvalues -- 0.64177 0.65687 0.66951 0.68995 0.74379 Alpha virt. eigenvalues -- 0.75678 0.76900 0.79751 0.81160 0.82879 Alpha virt. eigenvalues -- 0.86117 0.88379 0.90035 0.93968 0.94064 Alpha virt. eigenvalues -- 0.95882 0.98429 1.01723 1.02974 1.05119 Alpha virt. eigenvalues -- 1.06159 1.06823 1.09311 1.11546 1.12064 Alpha virt. eigenvalues -- 1.12268 1.13714 1.18333 1.19971 1.22161 Alpha virt. eigenvalues -- 1.27714 1.29330 1.33350 1.38884 1.41980 Alpha virt. eigenvalues -- 1.44587 1.47639 1.50575 1.51748 1.56395 Alpha virt. eigenvalues -- 1.57230 1.58217 1.59200 1.59976 1.62724 Alpha virt. eigenvalues -- 1.63081 1.64757 1.64875 1.67429 1.71058 Alpha virt. eigenvalues -- 1.73214 1.74424 1.75021 1.77148 1.79554 Alpha virt. eigenvalues -- 1.83773 1.84675 1.89190 1.89616 1.92093 Alpha virt. eigenvalues -- 1.95411 1.99036 2.01660 2.02534 2.04946 Alpha virt. eigenvalues -- 2.08525 2.09568 2.11249 2.14189 2.14428 Alpha virt. eigenvalues -- 2.20771 2.26200 2.28344 2.29429 2.30191 Alpha virt. eigenvalues -- 2.30456 2.35769 2.36164 2.40527 2.40547 Alpha virt. eigenvalues -- 2.43171 2.46541 2.48185 2.49559 2.50580 Alpha virt. eigenvalues -- 2.52137 2.56142 2.56872 2.57686 2.61312 Alpha virt. eigenvalues -- 2.65968 2.66235 2.68949 2.70380 2.72405 Alpha virt. eigenvalues -- 2.78357 2.80637 2.80675 2.88155 2.89773 Alpha virt. eigenvalues -- 2.91083 2.94508 2.95302 2.97262 2.97801 Alpha virt. eigenvalues -- 3.00347 3.03643 3.03910 3.04541 3.05680 Alpha virt. eigenvalues -- 3.10629 3.12852 3.14676 3.15072 3.18537 Alpha virt. eigenvalues -- 3.23296 3.23471 3.24665 3.27232 3.29135 Alpha virt. eigenvalues -- 3.29760 3.30244 3.31855 3.32082 3.33632 Alpha virt. eigenvalues -- 3.37032 3.39082 3.41925 3.42656 3.42987 Alpha virt. eigenvalues -- 3.46977 3.48607 3.50997 3.52315 3.58100 Alpha virt. eigenvalues -- 3.59463 3.59778 3.62017 3.62033 3.67463 Alpha virt. eigenvalues -- 3.69401 3.71476 3.73481 3.86461 3.87411 Alpha virt. eigenvalues -- 3.90353 3.92722 3.93367 3.99179 3.99856 Alpha virt. eigenvalues -- 4.08290 4.13118 4.15406 4.17105 4.21454 Alpha virt. eigenvalues -- 4.25359 4.26083 4.30785 4.31705 4.33961 Alpha virt. eigenvalues -- 4.37614 4.42623 4.47366 4.52548 4.54285 Alpha virt. eigenvalues -- 4.63287 4.67398 4.82334 4.86756 4.90533 Alpha virt. eigenvalues -- 4.90614 4.91528 5.04596 5.06223 5.16418 Alpha virt. eigenvalues -- 5.19846 5.23347 5.25229 5.33678 5.33818 Alpha virt. eigenvalues -- 5.34814 5.38579 5.41350 5.64654 5.70509 Alpha virt. eigenvalues -- 5.74385 5.78220 5.80542 5.81632 5.95224 Alpha virt. eigenvalues -- 6.12373 6.26623 6.27670 6.45218 6.45958 Alpha virt. eigenvalues -- 6.49139 6.56433 6.63447 6.64079 6.81791 Alpha virt. eigenvalues -- 6.89146 6.91036 6.98628 7.12331 7.16855 Alpha virt. eigenvalues -- 7.19559 7.20565 22.53682 22.55754 22.65959 Alpha virt. eigenvalues -- 23.29479 23.65179 32.94788 44.03410 44.04099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250039 0.063753 0.004298 -0.090826 0.265962 -0.076612 2 C 0.063753 5.264838 0.265035 -0.116218 0.019618 0.005038 3 C 0.004298 0.265035 4.648136 0.346474 -0.059542 0.001669 4 N -0.090826 -0.116218 0.346474 6.709323 0.308991 -0.113303 5 C 0.265962 0.019618 -0.059542 0.308991 4.660535 0.672473 6 O -0.076612 0.005038 0.001669 -0.113303 0.672473 7.832432 7 C 0.008828 0.002640 -0.051075 0.252179 -0.046019 0.014364 8 H -0.000323 -0.000109 0.004000 -0.034202 -0.006392 0.002115 9 H -0.000323 -0.000109 0.004000 -0.034202 -0.006392 0.002115 10 H -0.000832 0.003800 -0.016085 -0.035122 0.007878 0.000966 11 O 0.006053 -0.078876 0.669370 -0.103627 0.001533 -0.000163 12 H -0.008526 0.377170 -0.013024 0.002430 -0.001067 -0.000050 13 H -0.008526 0.377170 -0.013024 0.002430 -0.001067 -0.000050 14 H 0.375372 -0.008441 -0.000856 0.001822 -0.011714 0.002881 15 H 0.375372 -0.008441 -0.000856 0.001822 -0.011714 0.002881 7 8 9 10 11 12 1 C 0.008828 -0.000323 -0.000323 -0.000832 0.006053 -0.008526 2 C 0.002640 -0.000109 -0.000109 0.003800 -0.078876 0.377170 3 C -0.051075 0.004000 0.004000 -0.016085 0.669370 -0.013024 4 N 0.252179 -0.034202 -0.034202 -0.035122 -0.103627 0.002430 5 C -0.046019 -0.006392 -0.006392 0.007878 0.001533 -0.001067 6 O 0.014364 0.002115 0.002115 0.000966 -0.000163 -0.000050 7 C 4.872971 0.410603 0.410603 0.407258 -0.010009 -0.000108 8 H 0.410603 0.530336 -0.027433 -0.021175 0.000407 -0.000018 9 H 0.410603 -0.027433 0.530336 -0.021175 0.000407 0.000069 10 H 0.407258 -0.021175 -0.021175 0.489129 0.019469 -0.000077 11 O -0.010009 0.000407 0.000407 0.019469 7.840804 0.002893 12 H -0.000108 -0.000018 0.000069 -0.000077 0.002893 0.528240 13 H -0.000108 0.000069 -0.000018 -0.000077 0.002893 -0.013963 14 H -0.000087 0.000115 -0.000069 0.000028 -0.000057 0.000931 15 H -0.000087 -0.000069 0.000115 0.000028 -0.000057 -0.007739 13 14 15 1 C -0.008526 0.375372 0.375372 2 C 0.377170 -0.008441 -0.008441 3 C -0.013024 -0.000856 -0.000856 4 N 0.002430 0.001822 0.001822 5 C -0.001067 -0.011714 -0.011714 6 O -0.000050 0.002881 0.002881 7 C -0.000108 -0.000087 -0.000087 8 H 0.000069 0.000115 -0.000069 9 H -0.000018 -0.000069 0.000115 10 H -0.000077 0.000028 0.000028 11 O 0.002893 -0.000057 -0.000057 12 H -0.013963 0.000931 -0.007739 13 H 0.528240 -0.007739 0.000931 14 H -0.007739 0.530209 -0.014432 15 H 0.000931 -0.014432 0.530209 Mulliken charges: 1 1 C -0.163709 2 C -0.166868 3 C 0.211481 4 N -0.097969 5 C 0.206918 6 O -0.346756 7 C -0.271954 8 H 0.142078 9 H 0.142078 10 H 0.165988 11 O -0.351039 12 H 0.132838 13 H 0.132838 14 H 0.132038 15 H 0.132038 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100368 2 C 0.098809 3 C 0.211481 4 N -0.097969 5 C 0.206918 6 O -0.346756 7 C 0.178189 11 O -0.351039 APT charges: 1 1 C -0.055983 2 C -0.050413 3 C 1.124177 4 N -0.938510 5 C 1.114930 6 O -0.799139 7 C 0.266888 8 H 0.000780 9 H 0.000780 10 H 0.054855 11 O -0.809392 12 H 0.022901 13 H 0.022901 14 H 0.022613 15 H 0.022613 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010757 2 C -0.004611 3 C 1.124177 4 N -0.938510 5 C 1.114930 6 O -0.799139 7 C 0.323302 11 O -0.809392 Electronic spatial extent (au): = 870.7655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0456 Y= -1.6148 Z= 0.0000 Tot= 1.6154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2814 YY= -38.8544 ZZ= -44.0714 XY= -0.0609 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5457 YY= 9.8813 ZZ= 4.6643 XY= -0.0609 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6943 YYY= 5.8317 ZZZ= 0.0000 XYY= -0.2432 XXY= -8.2021 XXZ= -0.0000 XZZ= 0.7046 YZZ= -1.2115 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5492 YYYY= -469.4383 ZZZZ= -60.1173 XXXY= -3.1366 XXXZ= 0.0000 YYYX= -1.4245 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.8836 XXZZ= -96.1766 YYZZ= -83.8081 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5335 N-N= 3.783975495272D+02 E-N=-1.691763617789D+03 KE= 3.982469792719D+02 Exact polarizability: 80.634 0.673 73.323 0.000 -0.000 47.957 Approx polarizability: 92.086 0.636 72.698 0.000 -0.000 57.801 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284856 0.001285822 -0.000000000 2 6 0.000449472 -0.001318296 0.000000000 3 6 0.000658566 0.000915567 0.000000000 4 7 -0.002667415 0.000048111 0.000000000 5 6 0.000786704 -0.001078518 -0.000000000 6 8 0.000310314 0.000122475 0.000000000 7 6 0.000952356 -0.000051792 -0.000000000 8 1 -0.000212121 0.000127702 0.000110187 9 1 -0.000212121 0.000127702 -0.000110187 10 1 0.000008509 -0.000190976 0.000000000 11 8 0.000331974 -0.000068237 -0.000000000 12 1 -0.000186171 0.000206406 -0.000058781 13 1 -0.000186171 0.000206406 0.000058781 14 1 -0.000159376 -0.000166186 -0.000061430 15 1 -0.000159376 -0.000166186 0.000061430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667415 RMS 0.000585760 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4018195997 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3947395049 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.34D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000016 0.000177 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014751970 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32568074D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.13D+00 5.62D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 7.87D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.07D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.59D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.53D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.98D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.44D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24151 -19.24094 -14.49543 -10.41041 -10.40878 Alpha occ. eigenvalues -- -10.32535 -10.31600 -10.31561 -1.18326 -1.16142 Alpha occ. eigenvalues -- -1.06920 -0.93125 -0.82031 -0.80141 -0.72665 Alpha occ. eigenvalues -- -0.65047 -0.61323 -0.57884 -0.56610 -0.55113 Alpha occ. eigenvalues -- -0.53069 -0.51880 -0.51041 -0.50074 -0.49093 Alpha occ. eigenvalues -- -0.48204 -0.44124 -0.38014 -0.36666 -0.35147 Alpha virt. eigenvalues -- 0.04886 0.08674 0.09787 0.12876 0.14742 Alpha virt. eigenvalues -- 0.16096 0.18207 0.18742 0.19691 0.20274 Alpha virt. eigenvalues -- 0.21852 0.22549 0.23730 0.25298 0.25368 Alpha virt. eigenvalues -- 0.26555 0.29039 0.32281 0.32792 0.35104 Alpha virt. eigenvalues -- 0.36484 0.37363 0.37879 0.39318 0.39849 Alpha virt. eigenvalues -- 0.39919 0.43309 0.44811 0.46437 0.47168 Alpha virt. eigenvalues -- 0.47753 0.49347 0.49999 0.50205 0.50940 Alpha virt. eigenvalues -- 0.53027 0.53047 0.54274 0.54391 0.57282 Alpha virt. eigenvalues -- 0.58414 0.60526 0.61696 0.63003 0.64007 Alpha virt. eigenvalues -- 0.64178 0.65668 0.66992 0.68998 0.74376 Alpha virt. eigenvalues -- 0.75681 0.76921 0.79793 0.81171 0.82875 Alpha virt. eigenvalues -- 0.86047 0.88373 0.90002 0.93950 0.94025 Alpha virt. eigenvalues -- 0.95915 0.98426 1.01718 1.02944 1.05128 Alpha virt. eigenvalues -- 1.06167 1.06822 1.09292 1.11530 1.12043 Alpha virt. eigenvalues -- 1.12328 1.13744 1.18386 1.20038 1.22173 Alpha virt. eigenvalues -- 1.27759 1.29335 1.33373 1.38967 1.41959 Alpha virt. eigenvalues -- 1.44573 1.47630 1.50579 1.51733 1.56465 Alpha virt. eigenvalues -- 1.57240 1.58208 1.59174 1.60121 1.62639 Alpha virt. eigenvalues -- 1.63135 1.64753 1.64790 1.67401 1.71115 Alpha virt. eigenvalues -- 1.73258 1.74403 1.75066 1.77151 1.79455 Alpha virt. eigenvalues -- 1.83757 1.84704 1.89180 1.89619 1.92050 Alpha virt. eigenvalues -- 1.95417 1.99060 2.01701 2.02518 2.04905 Alpha virt. eigenvalues -- 2.08536 2.09563 2.11264 2.14235 2.14432 Alpha virt. eigenvalues -- 2.20775 2.26206 2.28298 2.29404 2.30276 Alpha virt. eigenvalues -- 2.30472 2.35866 2.36202 2.40605 2.40773 Alpha virt. eigenvalues -- 2.43234 2.46550 2.48268 2.49598 2.50638 Alpha virt. eigenvalues -- 2.52116 2.56091 2.56703 2.57688 2.61275 Alpha virt. eigenvalues -- 2.65944 2.66263 2.69019 2.70483 2.72350 Alpha virt. eigenvalues -- 2.78474 2.80511 2.80800 2.88131 2.89732 Alpha virt. eigenvalues -- 2.91086 2.94564 2.95285 2.97339 2.97771 Alpha virt. eigenvalues -- 3.00372 3.03596 3.03859 3.04549 3.05685 Alpha virt. eigenvalues -- 3.10630 3.12876 3.14464 3.15105 3.18436 Alpha virt. eigenvalues -- 3.23307 3.23457 3.24668 3.27194 3.29215 Alpha virt. eigenvalues -- 3.29743 3.30251 3.31837 3.32091 3.33577 Alpha virt. eigenvalues -- 3.37030 3.39007 3.41879 3.42180 3.42926 Alpha virt. eigenvalues -- 3.46916 3.48703 3.50927 3.52335 3.58193 Alpha virt. eigenvalues -- 3.59442 3.59940 3.61889 3.62047 3.67412 Alpha virt. eigenvalues -- 3.69447 3.71584 3.73589 3.86549 3.87484 Alpha virt. eigenvalues -- 3.90448 3.92761 3.93432 3.99180 3.99853 Alpha virt. eigenvalues -- 4.08299 4.13028 4.15486 4.17148 4.21411 Alpha virt. eigenvalues -- 4.25549 4.26014 4.30828 4.31762 4.34344 Alpha virt. eigenvalues -- 4.37640 4.42683 4.47592 4.52515 4.53890 Alpha virt. eigenvalues -- 4.63258 4.67429 4.82393 4.86469 4.90523 Alpha virt. eigenvalues -- 4.90568 4.91572 5.04555 5.06323 5.16455 Alpha virt. eigenvalues -- 5.19845 5.23276 5.25194 5.33681 5.33884 Alpha virt. eigenvalues -- 5.34763 5.38525 5.41290 5.64750 5.70496 Alpha virt. eigenvalues -- 5.74394 5.78334 5.80326 5.81586 5.95334 Alpha virt. eigenvalues -- 6.12492 6.26690 6.27637 6.45259 6.45974 Alpha virt. eigenvalues -- 6.49134 6.56450 6.63468 6.64075 6.81901 Alpha virt. eigenvalues -- 6.89138 6.91037 6.98523 7.12332 7.16786 Alpha virt. eigenvalues -- 7.19519 7.20605 22.53700 22.56335 22.66006 Alpha virt. eigenvalues -- 23.29073 23.64993 32.94695 44.03437 44.04071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247208 0.064530 0.003744 -0.089777 0.266340 -0.076082 2 C 0.064530 5.264450 0.264786 -0.116868 0.020178 0.004950 3 C 0.003744 0.264786 4.649573 0.346595 -0.059500 0.001662 4 N -0.089777 -0.116868 0.346595 6.708815 0.309411 -0.113310 5 C 0.266340 0.020178 -0.059500 0.309411 4.659246 0.672147 6 O -0.076082 0.004950 0.001662 -0.113310 0.672147 7.831199 7 C 0.008783 0.002702 -0.051295 0.252375 -0.046240 0.014573 8 H -0.000319 -0.000103 0.004033 -0.034078 -0.006398 0.002091 9 H -0.000319 -0.000103 0.004033 -0.034078 -0.006398 0.002091 10 H -0.000849 0.003801 -0.016217 -0.035031 0.007871 0.000956 11 O 0.006057 -0.078924 0.669775 -0.104064 0.001545 -0.000164 12 H -0.008384 0.377350 -0.013221 0.002474 -0.001143 -0.000048 13 H -0.008384 0.377350 -0.013221 0.002474 -0.001143 -0.000048 14 H 0.375291 -0.008518 -0.000819 0.001768 -0.011583 0.002815 15 H 0.375291 -0.008518 -0.000819 0.001768 -0.011583 0.002815 7 8 9 10 11 12 1 C 0.008783 -0.000319 -0.000319 -0.000849 0.006057 -0.008384 2 C 0.002702 -0.000103 -0.000103 0.003801 -0.078924 0.377350 3 C -0.051295 0.004033 0.004033 -0.016217 0.669775 -0.013221 4 N 0.252375 -0.034078 -0.034078 -0.035031 -0.104064 0.002474 5 C -0.046240 -0.006398 -0.006398 0.007871 0.001545 -0.001143 6 O 0.014573 0.002091 0.002091 0.000956 -0.000164 -0.000048 7 C 4.873602 0.410571 0.410571 0.407455 -0.009875 -0.000109 8 H 0.410571 0.530627 -0.027486 -0.021426 0.000410 -0.000018 9 H 0.410571 -0.027486 0.530627 -0.021426 0.000410 0.000069 10 H 0.407455 -0.021426 -0.021426 0.489588 0.019436 -0.000078 11 O -0.009875 0.000410 0.000410 0.019436 7.840829 0.002930 12 H -0.000109 -0.000018 0.000069 -0.000078 0.002930 0.528008 13 H -0.000109 0.000069 -0.000018 -0.000078 0.002930 -0.013941 14 H -0.000085 0.000113 -0.000069 0.000028 -0.000058 0.000921 15 H -0.000085 -0.000069 0.000113 0.000028 -0.000058 -0.007724 13 14 15 1 C -0.008384 0.375291 0.375291 2 C 0.377350 -0.008518 -0.008518 3 C -0.013221 -0.000819 -0.000819 4 N 0.002474 0.001768 0.001768 5 C -0.001143 -0.011583 -0.011583 6 O -0.000048 0.002815 0.002815 7 C -0.000109 -0.000085 -0.000085 8 H 0.000069 0.000113 -0.000069 9 H -0.000018 -0.000069 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002930 -0.000058 -0.000058 12 H -0.013941 0.000921 -0.007724 13 H 0.528008 -0.007724 0.000921 14 H -0.007724 0.530138 -0.014446 15 H 0.000921 -0.014446 0.530138 Mulliken charges: 1 1 C -0.163130 2 C -0.167064 3 C 0.210892 4 N -0.098476 5 C 0.207250 6 O -0.345646 7 C -0.272834 8 H 0.141983 9 H 0.141983 10 H 0.165940 11 O -0.351179 12 H 0.132915 13 H 0.132915 14 H 0.132226 15 H 0.132226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101322 2 C 0.098766 3 C 0.210892 4 N -0.098476 5 C 0.207250 6 O -0.345646 7 C 0.177072 11 O -0.351179 APT charges: 1 1 C -0.056381 2 C -0.049883 3 C 1.123729 4 N -0.937909 5 C 1.115206 6 O -0.797967 7 C 0.267179 8 H 0.000136 9 H 0.000136 10 H 0.053957 11 O -0.809748 12 H 0.022901 13 H 0.022901 14 H 0.022871 15 H 0.022871 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010639 2 C -0.004080 3 C 1.123729 4 N -0.937909 5 C 1.115206 6 O -0.797967 7 C 0.321407 11 O -0.809748 Electronic spatial extent (au): = 870.8127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0294 Y= -1.6277 Z= -0.0000 Tot= 1.6280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2700 YY= -38.8338 ZZ= -44.0740 XY= -0.0656 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5441 YY= 9.8921 ZZ= 4.6520 XY= -0.0656 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5838 YYY= 5.8797 ZZZ= -0.0000 XYY= -0.2240 XXY= -8.2572 XXZ= -0.0000 XZZ= 0.7026 YZZ= -1.2222 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.4290 YYYY= -469.1233 ZZZZ= -60.1209 XXXY= -3.0525 XXXZ= -0.0000 YYYX= -1.5139 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.9169 XXZZ= -96.1640 YYZZ= -83.8049 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5301 N-N= 3.783947395049D+02 E-N=-1.691758574572D+03 KE= 3.982475803031D+02 Exact polarizability: 80.606 0.679 73.346 -0.000 -0.000 47.960 Approx polarizability: 92.027 0.644 72.729 -0.000 -0.000 57.801 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041660 -0.000132247 -0.000000000 2 6 -0.000120002 -0.000147087 -0.000000000 3 6 0.000671323 0.001090341 -0.000000000 4 7 -0.000346186 -0.002189408 -0.000000000 5 6 -0.000592351 0.001060317 0.000000000 6 8 0.000346936 -0.000163894 -0.000000000 7 6 0.000079098 0.002352011 -0.000000000 8 1 0.000186155 -0.000471421 0.000151468 9 1 0.000186155 -0.000471421 -0.000151468 10 1 -0.000281651 -0.000680205 0.000000000 11 8 -0.000231374 -0.000175905 0.000000000 12 1 0.000069869 -0.000009586 -0.000038940 13 1 0.000069869 -0.000009586 0.000038940 14 1 -0.000039751 -0.000025955 0.000012453 15 1 -0.000039751 -0.000025955 -0.000012453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352011 RMS 0.000576824 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4064138145 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3993284144 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.37D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000016 -0.000177 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014752008 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32397510D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 4.00D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.15D+00 5.54D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.46D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.11D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.56D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.49D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.95D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24142 -19.24096 -14.49567 -10.41030 -10.40873 Alpha occ. eigenvalues -- -10.32604 -10.31570 -10.31532 -1.18330 -1.16122 Alpha occ. eigenvalues -- -1.06964 -0.93073 -0.82049 -0.80115 -0.72751 Alpha occ. eigenvalues -- -0.64954 -0.61332 -0.57846 -0.56622 -0.55147 Alpha occ. eigenvalues -- -0.52962 -0.51855 -0.51035 -0.50030 -0.49206 Alpha occ. eigenvalues -- -0.48260 -0.44114 -0.37984 -0.36712 -0.35150 Alpha virt. eigenvalues -- 0.04865 0.08738 0.09790 0.12866 0.14760 Alpha virt. eigenvalues -- 0.16110 0.18156 0.18753 0.19717 0.20225 Alpha virt. eigenvalues -- 0.21862 0.22566 0.23675 0.25286 0.25341 Alpha virt. eigenvalues -- 0.26508 0.28982 0.32253 0.32791 0.35100 Alpha virt. eigenvalues -- 0.36514 0.37327 0.37834 0.39404 0.39847 Alpha virt. eigenvalues -- 0.39904 0.43293 0.44797 0.46429 0.47195 Alpha virt. eigenvalues -- 0.47688 0.49316 0.50038 0.50245 0.50978 Alpha virt. eigenvalues -- 0.53030 0.53046 0.54284 0.54413 0.57170 Alpha virt. eigenvalues -- 0.58373 0.60565 0.61612 0.62994 0.64000 Alpha virt. eigenvalues -- 0.64211 0.65692 0.66917 0.68996 0.74391 Alpha virt. eigenvalues -- 0.75648 0.76891 0.79789 0.81140 0.82861 Alpha virt. eigenvalues -- 0.86125 0.88360 0.90078 0.94036 0.94124 Alpha virt. eigenvalues -- 0.95904 0.98417 1.01667 1.03003 1.05090 Alpha virt. eigenvalues -- 1.06156 1.06812 1.09328 1.11568 1.12058 Alpha virt. eigenvalues -- 1.12187 1.13725 1.18269 1.19901 1.22173 Alpha virt. eigenvalues -- 1.27676 1.29315 1.33337 1.38853 1.42023 Alpha virt. eigenvalues -- 1.44578 1.47672 1.50546 1.51792 1.56321 Alpha virt. eigenvalues -- 1.57216 1.58229 1.59219 1.59829 1.62714 Alpha virt. eigenvalues -- 1.63097 1.64799 1.64890 1.67449 1.71011 Alpha virt. eigenvalues -- 1.73166 1.74435 1.75007 1.77218 1.79668 Alpha virt. eigenvalues -- 1.83779 1.84613 1.89236 1.89631 1.92110 Alpha virt. eigenvalues -- 1.95417 1.99019 2.01567 2.02587 2.04982 Alpha virt. eigenvalues -- 2.08533 2.09565 2.11211 2.14367 2.14393 Alpha virt. eigenvalues -- 2.20721 2.26225 2.28275 2.29415 2.30144 Alpha virt. eigenvalues -- 2.30403 2.35721 2.36099 2.40462 2.40534 Alpha virt. eigenvalues -- 2.43171 2.46458 2.48188 2.49529 2.50310 Alpha virt. eigenvalues -- 2.52227 2.56109 2.56973 2.57665 2.61319 Alpha virt. eigenvalues -- 2.65825 2.66248 2.68850 2.70440 2.72319 Alpha virt. eigenvalues -- 2.78499 2.80484 2.80567 2.88173 2.89779 Alpha virt. eigenvalues -- 2.91155 2.94515 2.95298 2.97256 2.97848 Alpha virt. eigenvalues -- 3.00344 3.03653 3.03933 3.04528 3.05671 Alpha virt. eigenvalues -- 3.10703 3.12890 3.14724 3.15133 3.18549 Alpha virt. eigenvalues -- 3.23267 3.23461 3.24646 3.27194 3.29160 Alpha virt. eigenvalues -- 3.29809 3.30369 3.31926 3.32141 3.33686 Alpha virt. eigenvalues -- 3.37113 3.39096 3.41972 3.42910 3.43092 Alpha virt. eigenvalues -- 3.46993 3.48577 3.50997 3.52423 3.57948 Alpha virt. eigenvalues -- 3.59470 3.59570 3.62028 3.62103 3.67319 Alpha virt. eigenvalues -- 3.69284 3.71455 3.73420 3.86374 3.87376 Alpha virt. eigenvalues -- 3.90288 3.92688 3.93335 3.99181 3.99898 Alpha virt. eigenvalues -- 4.08234 4.13151 4.15373 4.17183 4.21527 Alpha virt. eigenvalues -- 4.25037 4.26166 4.30712 4.31643 4.33859 Alpha virt. eigenvalues -- 4.37558 4.42595 4.47237 4.52538 4.54621 Alpha virt. eigenvalues -- 4.63345 4.67367 4.82334 4.86616 4.90652 Alpha virt. eigenvalues -- 4.90878 4.91490 5.04620 5.05894 5.16405 Alpha virt. eigenvalues -- 5.19841 5.23444 5.25249 5.33738 5.33791 Alpha virt. eigenvalues -- 5.34832 5.38631 5.41425 5.64582 5.70514 Alpha virt. eigenvalues -- 5.74380 5.78334 5.80489 5.81684 5.95142 Alpha virt. eigenvalues -- 6.12236 6.26566 6.27701 6.45198 6.45953 Alpha virt. eigenvalues -- 6.49133 6.56424 6.63433 6.64082 6.81696 Alpha virt. eigenvalues -- 6.89155 6.91030 6.98728 7.12337 7.16932 Alpha virt. eigenvalues -- 7.19563 7.20532 22.53641 22.55201 22.65941 Alpha virt. eigenvalues -- 23.29840 23.65314 32.94872 44.03432 44.04080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.252037 0.063109 0.003648 -0.090693 0.265556 -0.076753 2 C 0.063109 5.265012 0.265692 -0.116527 0.020030 0.005066 3 C 0.003648 0.265692 4.649201 0.345916 -0.059453 0.001634 4 N -0.090693 -0.116527 0.345916 6.709380 0.308825 -0.112755 5 C 0.265556 0.020030 -0.059453 0.308825 4.659514 0.672472 6 O -0.076753 0.005066 0.001634 -0.112755 0.672472 7.831816 7 C 0.008922 0.002429 -0.050877 0.252451 -0.046068 0.014235 8 H -0.000332 -0.000104 0.004019 -0.034128 -0.006343 0.002079 9 H -0.000332 -0.000104 0.004019 -0.034128 -0.006343 0.002079 10 H -0.000869 0.003866 -0.016109 -0.035493 0.007917 0.000967 11 O 0.006106 -0.079103 0.669362 -0.103586 0.001544 -0.000163 12 H -0.008436 0.377272 -0.013176 0.002482 -0.001117 -0.000050 13 H -0.008436 0.377272 -0.013176 0.002482 -0.001117 -0.000050 14 H 0.375154 -0.008546 -0.000782 0.001788 -0.011510 0.002853 15 H 0.375154 -0.008546 -0.000782 0.001788 -0.011510 0.002853 7 8 9 10 11 12 1 C 0.008922 -0.000332 -0.000332 -0.000869 0.006106 -0.008436 2 C 0.002429 -0.000104 -0.000104 0.003866 -0.079103 0.377272 3 C -0.050877 0.004019 0.004019 -0.016109 0.669362 -0.013176 4 N 0.252451 -0.034128 -0.034128 -0.035493 -0.103586 0.002482 5 C -0.046068 -0.006343 -0.006343 0.007917 0.001544 -0.001117 6 O 0.014235 0.002079 0.002079 0.000967 -0.000163 -0.000050 7 C 4.872592 0.410492 0.410492 0.407137 -0.010535 -0.000106 8 H 0.410492 0.529727 -0.027054 -0.021053 0.000413 -0.000018 9 H 0.410492 -0.027054 0.529727 -0.021053 0.000413 0.000069 10 H 0.407137 -0.021053 -0.021053 0.489323 0.019731 -0.000078 11 O -0.010535 0.000413 0.000413 0.019731 7.842285 0.002952 12 H -0.000106 -0.000018 0.000069 -0.000078 0.002952 0.528285 13 H -0.000106 0.000069 -0.000018 -0.000078 0.002952 -0.013906 14 H -0.000088 0.000113 -0.000068 0.000029 -0.000059 0.000937 15 H -0.000088 -0.000068 0.000113 0.000029 -0.000059 -0.007752 13 14 15 1 C -0.008436 0.375154 0.375154 2 C 0.377272 -0.008546 -0.008546 3 C -0.013176 -0.000782 -0.000782 4 N 0.002482 0.001788 0.001788 5 C -0.001117 -0.011510 -0.011510 6 O -0.000050 0.002853 0.002853 7 C -0.000106 -0.000088 -0.000088 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000029 0.000029 11 O 0.002952 -0.000059 -0.000059 12 H -0.013906 0.000937 -0.007752 13 H 0.528285 -0.007752 0.000937 14 H -0.007752 0.530360 -0.014431 15 H 0.000937 -0.014431 0.530360 Mulliken charges: 1 1 C -0.163834 2 C -0.166816 3 C 0.210863 4 N -0.097803 5 C 0.207603 6 O -0.346284 7 C -0.270882 8 H 0.142189 9 H 0.142189 10 H 0.165737 11 O -0.352252 12 H 0.132643 13 H 0.132643 14 H 0.132002 15 H 0.132002 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100170 2 C 0.098470 3 C 0.210863 4 N -0.097803 5 C 0.207603 6 O -0.346284 7 C 0.179233 11 O -0.352252 APT charges: 1 1 C -0.056607 2 C -0.049990 3 C 1.123885 4 N -0.939192 5 C 1.115257 6 O -0.798432 7 C 0.266659 8 H 0.001585 9 H 0.001585 10 H 0.055372 11 O -0.810733 12 H 0.022687 13 H 0.022687 14 H 0.022618 15 H 0.022618 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011372 2 C -0.004615 3 C 1.123885 4 N -0.939192 5 C 1.115257 6 O -0.798432 7 C 0.325202 11 O -0.810733 Electronic spatial extent (au): = 870.7183 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0238 Y= -1.6040 Z= 0.0000 Tot= 1.6042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2984 YY= -38.8783 ZZ= -44.0578 XY= -0.0548 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5536 YY= 9.8665 ZZ= 4.6871 XY= -0.0548 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5765 YYY= 5.7903 ZZZ= 0.0000 XYY= -0.1820 XXY= -8.1847 XXZ= 0.0000 XZZ= 0.7175 YZZ= -1.1730 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.6330 YYYY= -469.7672 ZZZZ= -60.1085 XXXY= -3.0758 XXXZ= 0.0000 YYYX= -1.4122 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9309 XXZZ= -96.1892 YYZZ= -83.7324 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5633 N-N= 3.783993284144D+02 E-N=-1.691767011189D+03 KE= 3.982463552865D+02 Exact polarizability: 80.645 0.677 73.304 0.000 0.000 47.955 Approx polarizability: 92.123 0.648 72.672 0.000 0.000 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042148 0.000129995 0.000000000 2 6 0.000119810 0.000147913 0.000000000 3 6 -0.000678017 -0.001093457 0.000000000 4 7 0.000348796 0.002175964 0.000000000 5 6 0.000597424 -0.001062296 -0.000000000 6 8 -0.000347161 0.000162442 0.000000000 7 6 -0.000083437 -0.002318467 0.000000000 8 1 -0.000187477 0.000466928 -0.000156856 9 1 -0.000187477 0.000466928 0.000156856 10 1 0.000293480 0.000675292 -0.000000000 11 8 0.000232204 0.000178221 -0.000000000 12 1 -0.000071374 0.000009861 0.000039215 13 1 -0.000071374 0.000009861 -0.000039215 14 1 0.000038376 0.000025409 -0.000012312 15 1 0.000038376 0.000025409 0.000012312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318467 RMS 0.000573152 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 25 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4035085151 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3964260110 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000180 -0.000002 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014751489 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32627719D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.18D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.54D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.99D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24157 -19.24086 -14.49553 -10.41041 -10.40870 Alpha occ. eigenvalues -- -10.32567 -10.31595 -10.31541 -1.18327 -1.16132 Alpha occ. eigenvalues -- -1.06938 -0.93102 -0.82039 -0.80129 -0.72703 Alpha occ. eigenvalues -- -0.65000 -0.61327 -0.57868 -0.56617 -0.55129 Alpha occ. eigenvalues -- -0.53019 -0.51863 -0.51043 -0.50043 -0.49161 Alpha occ. eigenvalues -- -0.48230 -0.44117 -0.38001 -0.36685 -0.35148 Alpha virt. eigenvalues -- 0.04876 0.08703 0.09788 0.12874 0.14748 Alpha virt. eigenvalues -- 0.16103 0.18185 0.18749 0.19700 0.20246 Alpha virt. eigenvalues -- 0.21857 0.22555 0.23707 0.25285 0.25355 Alpha virt. eigenvalues -- 0.26554 0.28987 0.32264 0.32805 0.35096 Alpha virt. eigenvalues -- 0.36522 0.37353 0.37857 0.39354 0.39850 Alpha virt. eigenvalues -- 0.39886 0.43300 0.44805 0.46434 0.47180 Alpha virt. eigenvalues -- 0.47719 0.49336 0.50013 0.50238 0.50962 Alpha virt. eigenvalues -- 0.53030 0.53039 0.54273 0.54401 0.57238 Alpha virt. eigenvalues -- 0.58390 0.60554 0.61656 0.63010 0.63999 Alpha virt. eigenvalues -- 0.64173 0.65682 0.66955 0.68994 0.74364 Alpha virt. eigenvalues -- 0.75666 0.76910 0.79792 0.81157 0.82883 Alpha virt. eigenvalues -- 0.86137 0.88365 0.90027 0.93925 0.94070 Alpha virt. eigenvalues -- 0.95920 0.98417 1.01747 1.02967 1.05111 Alpha virt. eigenvalues -- 1.06168 1.06815 1.09310 1.11552 1.12048 Alpha virt. eigenvalues -- 1.12248 1.13717 1.18350 1.19977 1.22167 Alpha virt. eigenvalues -- 1.27722 1.29324 1.33355 1.38911 1.41995 Alpha virt. eigenvalues -- 1.44555 1.47634 1.50559 1.51780 1.56390 Alpha virt. eigenvalues -- 1.57248 1.58209 1.59193 1.59976 1.62686 Alpha virt. eigenvalues -- 1.63144 1.64768 1.64791 1.67425 1.71074 Alpha virt. eigenvalues -- 1.73196 1.74423 1.75059 1.77227 1.79552 Alpha virt. eigenvalues -- 1.83763 1.84516 1.89207 1.89751 1.92070 Alpha virt. eigenvalues -- 1.95406 1.99034 2.01647 2.02562 2.04951 Alpha virt. eigenvalues -- 2.08507 2.09570 2.11228 2.14308 2.14462 Alpha virt. eigenvalues -- 2.20738 2.26211 2.28254 2.29390 2.30149 Alpha virt. eigenvalues -- 2.30426 2.35862 2.36167 2.40439 2.40631 Alpha virt. eigenvalues -- 2.43329 2.46530 2.48218 2.49473 2.50556 Alpha virt. eigenvalues -- 2.52183 2.56093 2.56831 2.57683 2.61287 Alpha virt. eigenvalues -- 2.65809 2.66231 2.68968 2.70657 2.72230 Alpha virt. eigenvalues -- 2.78498 2.80544 2.80648 2.88200 2.89745 Alpha virt. eigenvalues -- 2.91146 2.94586 2.95282 2.97264 2.97808 Alpha virt. eigenvalues -- 3.00329 3.03573 3.03884 3.04546 3.05673 Alpha virt. eigenvalues -- 3.10694 3.12903 3.14554 3.15135 3.18504 Alpha virt. eigenvalues -- 3.23338 3.23372 3.24666 3.27133 3.29200 Alpha virt. eigenvalues -- 3.29827 3.30314 3.31853 3.32160 3.33623 Alpha virt. eigenvalues -- 3.37058 3.39083 3.41890 3.42530 3.42999 Alpha virt. eigenvalues -- 3.46950 3.48708 3.50958 3.52361 3.58076 Alpha virt. eigenvalues -- 3.59464 3.59749 3.61993 3.62029 3.67380 Alpha virt. eigenvalues -- 3.69371 3.71517 3.73521 3.86442 3.87431 Alpha virt. eigenvalues -- 3.90451 3.92733 3.93291 3.99189 3.99871 Alpha virt. eigenvalues -- 4.08271 4.13047 4.15435 4.17195 4.21473 Alpha virt. eigenvalues -- 4.25336 4.26090 4.30805 4.31714 4.33989 Alpha virt. eigenvalues -- 4.37584 4.42763 4.47336 4.52541 4.54255 Alpha virt. eigenvalues -- 4.63301 4.67403 4.82351 4.86556 4.90613 Alpha virt. eigenvalues -- 4.90657 4.91529 5.04583 5.06140 5.16432 Alpha virt. eigenvalues -- 5.19840 5.23352 5.25222 5.33706 5.33840 Alpha virt. eigenvalues -- 5.34794 5.38573 5.41354 5.64668 5.70498 Alpha virt. eigenvalues -- 5.74383 5.78353 5.80378 5.81623 5.95247 Alpha virt. eigenvalues -- 6.12366 6.26626 6.27661 6.45224 6.45962 Alpha virt. eigenvalues -- 6.49134 6.56432 6.63452 6.64078 6.81804 Alpha virt. eigenvalues -- 6.89144 6.91035 6.98607 7.12332 7.16845 Alpha virt. eigenvalues -- 7.19540 7.20569 22.53677 22.55790 22.65971 Alpha virt. eigenvalues -- 23.29399 23.65138 32.94789 44.03429 44.04077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253659 0.063842 0.004165 -0.090479 0.265907 -0.076502 2 C 0.063842 5.260552 0.265224 -0.116440 0.019706 0.004985 3 C 0.004165 0.265224 4.650806 0.345983 -0.059457 0.001664 4 N -0.090479 -0.116440 0.345983 6.709152 0.309482 -0.113087 5 C 0.265907 0.019706 -0.059457 0.309482 4.657879 0.672294 6 O -0.076502 0.004985 0.001664 -0.113087 0.672294 7.831763 7 C 0.008908 0.002510 -0.051020 0.252389 -0.046211 0.014421 8 H -0.000321 -0.000106 0.004017 -0.034125 -0.006377 0.002091 9 H -0.000321 -0.000106 0.004017 -0.034125 -0.006377 0.002091 10 H -0.000854 0.003831 -0.016162 -0.035278 0.007901 0.000962 11 O 0.006088 -0.078864 0.669508 -0.103815 0.001536 -0.000163 12 H -0.008618 0.377340 -0.013306 0.002493 -0.001083 -0.000050 13 H -0.008618 0.377340 -0.013306 0.002493 -0.001083 -0.000050 14 H 0.375214 -0.008327 -0.000847 0.001767 -0.011458 0.002846 15 H 0.375214 -0.008327 -0.000847 0.001767 -0.011458 0.002846 7 8 9 10 11 12 1 C 0.008908 -0.000321 -0.000321 -0.000854 0.006088 -0.008618 2 C 0.002510 -0.000106 -0.000106 0.003831 -0.078864 0.377340 3 C -0.051020 0.004017 0.004017 -0.016162 0.669508 -0.013306 4 N 0.252389 -0.034125 -0.034125 -0.035278 -0.103815 0.002493 5 C -0.046211 -0.006377 -0.006377 0.007901 0.001536 -0.001083 6 O 0.014421 0.002091 0.002091 0.000962 -0.000163 -0.000050 7 C 4.873063 0.410560 0.410560 0.407278 -0.010208 -0.000107 8 H 0.410560 0.530241 -0.027348 -0.021212 0.000412 -0.000018 9 H 0.410560 -0.027348 0.530241 -0.021212 0.000412 0.000070 10 H 0.407278 -0.021212 -0.021212 0.489439 0.019585 -0.000079 11 O -0.010208 0.000412 0.000412 0.019585 7.841380 0.002922 12 H -0.000107 -0.000018 0.000070 -0.000079 0.002922 0.528299 13 H -0.000107 0.000070 -0.000018 -0.000079 0.002922 -0.013554 14 H -0.000087 0.000112 -0.000068 0.000028 -0.000057 0.000929 15 H -0.000087 -0.000068 0.000112 0.000028 -0.000057 -0.007738 13 14 15 1 C -0.008618 0.375214 0.375214 2 C 0.377340 -0.008327 -0.008327 3 C -0.013306 -0.000847 -0.000847 4 N 0.002493 0.001767 0.001767 5 C -0.001083 -0.011458 -0.011458 6 O -0.000050 0.002846 0.002846 7 C -0.000107 -0.000087 -0.000087 8 H 0.000070 0.000112 -0.000068 9 H -0.000018 -0.000068 0.000112 10 H -0.000079 0.000028 0.000028 11 O 0.002922 -0.000057 -0.000057 12 H -0.013554 0.000929 -0.007738 13 H 0.528299 -0.007738 0.000929 14 H -0.007738 0.530081 -0.014818 15 H 0.000929 -0.014818 0.530081 Mulliken charges: 1 1 C -0.167283 2 C -0.163159 3 C 0.209564 4 N -0.098176 5 C 0.208800 6 O -0.346110 7 C -0.271861 8 H 0.142074 9 H 0.142074 10 H 0.165824 11 O -0.351598 12 H 0.132501 13 H 0.132501 14 H 0.132424 15 H 0.132424 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097566 2 C 0.101844 3 C 0.209564 4 N -0.098176 5 C 0.208800 6 O -0.346110 7 C 0.178111 11 O -0.351598 APT charges: 1 1 C -0.056814 2 C -0.049612 3 C 1.123625 4 N -0.938524 5 C 1.115332 6 O -0.798245 7 C 0.266930 8 H 0.000808 9 H 0.000808 10 H 0.054727 11 O -0.810188 12 H 0.023129 13 H 0.023129 14 H 0.022448 15 H 0.022448 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011919 2 C -0.003353 3 C 1.123625 4 N -0.938524 5 C 1.115332 6 O -0.798245 7 C 0.323273 11 O -0.810188 Electronic spatial extent (au): = 870.7657 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0261 Y= -1.6175 Z= -0.0000 Tot= 1.6177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2815 YY= -38.8565 ZZ= -44.0679 XY= -0.0841 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5462 YY= 9.8788 ZZ= 4.6674 XY= -0.0841 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5690 YYY= 5.8256 ZZZ= -0.0000 XYY= -0.1143 XXY= -8.2184 XXZ= -0.0000 XZZ= 0.6718 YZZ= -1.2027 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5383 YYYY= -469.4527 ZZZZ= -60.1156 XXXY= -3.1614 XXXZ= -0.0000 YYYX= -1.6816 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.9105 XXZZ= -96.1759 YYZZ= -83.7798 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.6110 N-N= 3.783964260110D+02 E-N=-1.691761501388D+03 KE= 3.982468126688D+02 Exact polarizability: 80.627 0.633 73.326 0.000 -0.000 47.957 Approx polarizability: 92.077 0.595 72.704 -0.000 -0.000 57.801 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000756785 -0.000454656 0.000000000 2 6 0.000739455 0.000407670 -0.000000000 3 6 0.000233247 0.000440516 -0.000000000 4 7 -0.000327470 -0.000273552 -0.000000000 5 6 0.000120249 -0.000154047 0.000000000 6 8 0.000067485 0.000028937 -0.000000000 7 6 0.000135096 0.000068088 0.000000000 8 1 -0.000067113 -0.000005720 0.000047939 9 1 -0.000067113 -0.000005720 -0.000047939 10 1 0.000019611 0.000033984 -0.000000000 11 8 0.000052709 -0.000084647 0.000000000 12 1 -0.000409823 -0.000407890 0.000456115 13 1 -0.000409823 -0.000407890 -0.000456115 14 1 -0.000421648 0.000407464 0.000455656 15 1 -0.000421648 0.000407464 -0.000455656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756785 RMS 0.000305585 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044880917 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3974050449 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000180 0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014751514 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32296476D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.22D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.48D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.94D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24136 -19.24105 -14.49557 -10.41029 -10.40881 Alpha occ. eigenvalues -- -10.32572 -10.31577 -10.31552 -1.18329 -1.16132 Alpha occ. eigenvalues -- -1.06945 -0.93096 -0.82041 -0.80126 -0.72713 Alpha occ. eigenvalues -- -0.65000 -0.61329 -0.57862 -0.56615 -0.55133 Alpha occ. eigenvalues -- -0.53013 -0.51870 -0.51034 -0.50059 -0.49139 Alpha occ. eigenvalues -- -0.48234 -0.44119 -0.37997 -0.36693 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08709 0.09788 0.12868 0.14753 Alpha virt. eigenvalues -- 0.16104 0.18182 0.18743 0.19708 0.20253 Alpha virt. eigenvalues -- 0.21856 0.22558 0.23699 0.25299 0.25353 Alpha virt. eigenvalues -- 0.26508 0.29034 0.32270 0.32779 0.35108 Alpha virt. eigenvalues -- 0.36476 0.37347 0.37848 0.39367 0.39846 Alpha virt. eigenvalues -- 0.39938 0.43301 0.44803 0.46432 0.47183 Alpha virt. eigenvalues -- 0.47722 0.49327 0.50023 0.50213 0.50956 Alpha virt. eigenvalues -- 0.53037 0.53044 0.54284 0.54404 0.57215 Alpha virt. eigenvalues -- 0.58397 0.60539 0.61653 0.62985 0.64008 Alpha virt. eigenvalues -- 0.64216 0.65677 0.66953 0.69000 0.74403 Alpha virt. eigenvalues -- 0.75664 0.76902 0.79790 0.81154 0.82853 Alpha virt. eigenvalues -- 0.86036 0.88365 0.90057 0.94061 0.94080 Alpha virt. eigenvalues -- 0.95900 0.98426 1.01638 1.02980 1.05105 Alpha virt. eigenvalues -- 1.06155 1.06818 1.09311 1.11550 1.12054 Alpha virt. eigenvalues -- 1.12264 1.13752 1.18304 1.19962 1.22178 Alpha virt. eigenvalues -- 1.27707 1.29325 1.33354 1.38909 1.41988 Alpha virt. eigenvalues -- 1.44595 1.47666 1.50566 1.51746 1.56394 Alpha virt. eigenvalues -- 1.57211 1.58226 1.59201 1.59970 1.62669 Alpha virt. eigenvalues -- 1.63080 1.64796 1.64892 1.67434 1.71053 Alpha virt. eigenvalues -- 1.73227 1.74412 1.75015 1.77137 1.79572 Alpha virt. eigenvalues -- 1.83780 1.84795 1.89208 1.89508 1.92094 Alpha virt. eigenvalues -- 1.95427 1.99044 2.01617 2.02543 2.04936 Alpha virt. eigenvalues -- 2.08558 2.09556 2.11247 2.14297 2.14365 Alpha virt. eigenvalues -- 2.20761 2.26218 2.28321 2.29433 2.30276 Alpha virt. eigenvalues -- 2.30446 2.35745 2.36135 2.40620 2.40661 Alpha virt. eigenvalues -- 2.43058 2.46474 2.48232 2.49666 2.50400 Alpha virt. eigenvalues -- 2.52162 2.56088 2.56843 2.57647 2.61352 Alpha virt. eigenvalues -- 2.65951 2.66281 2.68883 2.69983 2.72780 Alpha virt. eigenvalues -- 2.78472 2.80529 2.80635 2.88102 2.89765 Alpha virt. eigenvalues -- 2.91097 2.94491 2.95298 2.97289 2.97858 Alpha virt. eigenvalues -- 3.00389 3.03691 3.03911 3.04513 3.05684 Alpha virt. eigenvalues -- 3.10643 3.12864 3.14632 3.15099 3.18483 Alpha virt. eigenvalues -- 3.23218 3.23555 3.24649 3.27254 3.29176 Alpha virt. eigenvalues -- 3.29731 3.30309 3.31910 3.32078 3.33643 Alpha virt. eigenvalues -- 3.37095 3.39018 3.41974 3.42546 3.43016 Alpha virt. eigenvalues -- 3.46958 3.48565 3.50971 3.52392 3.58062 Alpha virt. eigenvalues -- 3.59437 3.59775 3.61995 3.62051 3.67352 Alpha virt. eigenvalues -- 3.69355 3.71524 3.73487 3.86477 3.87420 Alpha virt. eigenvalues -- 3.90284 3.92720 3.93466 3.99179 3.99880 Alpha virt. eigenvalues -- 4.08253 4.13135 4.15410 4.17140 4.21465 Alpha virt. eigenvalues -- 4.25255 4.26093 4.30728 4.31704 4.34227 Alpha virt. eigenvalues -- 4.37599 4.42505 4.47510 4.52571 4.54193 Alpha virt. eigenvalues -- 4.63304 4.67381 4.82369 4.86531 4.90604 Alpha virt. eigenvalues -- 4.90742 4.91535 5.04589 5.06076 5.16428 Alpha virt. eigenvalues -- 5.19845 5.23368 5.25222 5.33713 5.33834 Alpha virt. eigenvalues -- 5.34802 5.38582 5.41362 5.64663 5.70512 Alpha virt. eigenvalues -- 5.74391 5.78323 5.80430 5.81647 5.95227 Alpha virt. eigenvalues -- 6.12360 6.26627 6.27680 6.45233 6.45964 Alpha virt. eigenvalues -- 6.49133 6.56441 6.63450 6.64079 6.81794 Alpha virt. eigenvalues -- 6.89149 6.91033 6.98645 7.12338 7.16873 Alpha virt. eigenvalues -- 7.19543 7.20568 22.53677 22.55739 22.65963 Alpha virt. eigenvalues -- 23.29512 23.65170 32.94778 44.03441 44.04074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245621 0.063781 0.003225 -0.089987 0.265999 -0.076331 2 C 0.063781 5.268966 0.265255 -0.116960 0.020500 0.005031 3 C 0.003225 0.265255 4.647953 0.346526 -0.059492 0.001632 4 N -0.089987 -0.116960 0.346526 6.709052 0.308750 -0.112977 5 C 0.265999 0.020500 -0.059492 0.308750 4.660866 0.672324 6 O -0.076331 0.005031 0.001632 -0.112977 0.672324 7.831257 7 C 0.008798 0.002619 -0.051147 0.252440 -0.046094 0.014386 8 H -0.000330 -0.000101 0.004035 -0.034082 -0.006364 0.002079 9 H -0.000330 -0.000101 0.004035 -0.034082 -0.006364 0.002079 10 H -0.000863 0.003836 -0.016163 -0.035247 0.007886 0.000961 11 O 0.006075 -0.079165 0.669635 -0.103835 0.001553 -0.000163 12 H -0.008202 0.377273 -0.013089 0.002463 -0.001176 -0.000048 13 H -0.008202 0.377273 -0.013089 0.002463 -0.001176 -0.000048 14 H 0.375220 -0.008736 -0.000754 0.001790 -0.011633 0.002821 15 H 0.375220 -0.008736 -0.000754 0.001790 -0.011633 0.002821 7 8 9 10 11 12 1 C 0.008798 -0.000330 -0.000330 -0.000863 0.006075 -0.008202 2 C 0.002619 -0.000101 -0.000101 0.003836 -0.079165 0.377273 3 C -0.051147 0.004035 0.004035 -0.016163 0.669635 -0.013089 4 N 0.252440 -0.034082 -0.034082 -0.035247 -0.103835 0.002463 5 C -0.046094 -0.006364 -0.006364 0.007886 0.001553 -0.001176 6 O 0.014386 0.002079 0.002079 0.000961 -0.000163 -0.000048 7 C 4.873084 0.410509 0.410509 0.407323 -0.010203 -0.000108 8 H 0.410509 0.530104 -0.027188 -0.021264 0.000411 -0.000018 9 H 0.410509 -0.027188 0.530104 -0.021264 0.000411 0.000068 10 H 0.407323 -0.021264 -0.021264 0.489466 0.019581 -0.000078 11 O -0.010203 0.000411 0.000411 0.019581 7.841739 0.002960 12 H -0.000108 -0.000018 0.000068 -0.000078 0.002960 0.528001 13 H -0.000108 0.000068 -0.000018 -0.000078 0.002960 -0.014299 14 H -0.000085 0.000114 -0.000069 0.000029 -0.000059 0.000929 15 H -0.000085 -0.000069 0.000114 0.000029 -0.000059 -0.007738 13 14 15 1 C -0.008202 0.375220 0.375220 2 C 0.377273 -0.008736 -0.008736 3 C -0.013089 -0.000754 -0.000754 4 N 0.002463 0.001790 0.001790 5 C -0.001176 -0.011633 -0.011633 6 O -0.000048 0.002821 0.002821 7 C -0.000108 -0.000085 -0.000085 8 H 0.000068 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000078 0.000029 0.000029 11 O 0.002960 -0.000059 -0.000059 12 H -0.014299 0.000929 -0.007738 13 H 0.528001 -0.007738 0.000929 14 H -0.007738 0.530423 -0.014064 15 H 0.000929 -0.014064 0.530423 Mulliken charges: 1 1 C -0.159695 2 C -0.170735 3 C 0.212191 4 N -0.098103 5 C 0.206054 6 O -0.345824 7 C -0.271837 8 H 0.142095 9 H 0.142095 10 H 0.165846 11 O -0.351837 12 H 0.133064 13 H 0.133064 14 H 0.131811 15 H 0.131811 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103928 2 C 0.095392 3 C 0.212191 4 N -0.098103 5 C 0.206054 6 O -0.345824 7 C 0.178200 11 O -0.351837 APT charges: 1 1 C -0.056199 2 C -0.050284 3 C 1.123994 4 N -0.938566 5 C 1.115136 6 O -0.798163 7 C 0.266925 8 H 0.000909 9 H 0.000909 10 H 0.054588 11 O -0.810296 12 H 0.022471 13 H 0.022471 14 H 0.023053 15 H 0.023053 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010093 2 C -0.005342 3 C 1.123994 4 N -0.938566 5 C 1.115136 6 O -0.798163 7 C 0.323332 11 O -0.810296 Electronic spatial extent (au): = 870.7654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0271 Y= -1.6141 Z= 0.0000 Tot= 1.6144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2870 YY= -38.8554 ZZ= -44.0638 XY= -0.0363 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5516 YY= 9.8801 ZZ= 4.6716 XY= -0.0363 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5913 YYY= 5.8451 ZZZ= 0.0000 XYY= -0.2916 XXY= -8.2232 XXZ= 0.0000 XZZ= 0.7482 YZZ= -1.1915 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5255 YYYY= -469.4377 ZZZZ= -60.1140 XXXY= -2.9671 XXXZ= 0.0000 YYYX= -1.2443 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.9353 XXZZ= -96.1781 YYZZ= -83.7578 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.4824 N-N= 3.783974050449D+02 E-N=-1.691763571405D+03 KE= 3.982470353178D+02 Exact polarizability: 80.625 0.723 73.323 0.000 -0.000 47.959 Approx polarizability: 92.074 0.697 72.696 0.000 0.000 57.804 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000748904 0.000447026 -0.000000000 2 6 -0.000747768 -0.000412132 0.000000000 3 6 -0.000234032 -0.000440786 0.000000000 4 7 0.000328484 0.000273702 0.000000000 5 6 -0.000120194 0.000152886 -0.000000000 6 8 -0.000066820 -0.000030327 0.000000000 7 6 -0.000133554 -0.000068444 -0.000000000 8 1 0.000068502 0.000005274 -0.000048003 9 1 0.000068502 0.000005274 0.000048003 10 1 -0.000018218 -0.000033148 0.000000000 11 8 -0.000053018 0.000086041 -0.000000000 12 1 0.000411418 0.000411667 -0.000451880 13 1 0.000411418 0.000411667 0.000451880 14 1 0.000417092 -0.000404351 -0.000459705 15 1 0.000417092 -0.000404351 0.000459705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748904 RMS 0.000305376 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 26 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4106242709 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4035386531 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000028 0.000162 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014751267 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32463625D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.53D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.47D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.07D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.56D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24151 -19.24092 -14.49590 -10.41036 -10.40871 Alpha occ. eigenvalues -- -10.32592 -10.31569 -10.31529 -1.18347 -1.16137 Alpha occ. eigenvalues -- -1.06990 -0.93066 -0.82053 -0.80109 -0.72765 Alpha occ. eigenvalues -- -0.65019 -0.61347 -0.57858 -0.56592 -0.55147 Alpha occ. eigenvalues -- -0.52997 -0.51869 -0.51029 -0.50011 -0.49128 Alpha occ. eigenvalues -- -0.48263 -0.44134 -0.37984 -0.36728 -0.35147 Alpha virt. eigenvalues -- 0.04871 0.08741 0.09788 0.12856 0.14768 Alpha virt. eigenvalues -- 0.16106 0.18149 0.18736 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21859 0.22571 0.23716 0.25286 0.25355 Alpha virt. eigenvalues -- 0.26510 0.29010 0.32285 0.32772 0.35102 Alpha virt. eigenvalues -- 0.36519 0.37350 0.37827 0.39403 0.39847 Alpha virt. eigenvalues -- 0.39919 0.43302 0.44801 0.46437 0.47206 Alpha virt. eigenvalues -- 0.47720 0.49345 0.50018 0.50185 0.50936 Alpha virt. eigenvalues -- 0.53017 0.53038 0.54309 0.54434 0.57224 Alpha virt. eigenvalues -- 0.58399 0.60531 0.61628 0.63025 0.64009 Alpha virt. eigenvalues -- 0.64186 0.65657 0.66969 0.68993 0.74397 Alpha virt. eigenvalues -- 0.75652 0.76869 0.79784 0.81152 0.82888 Alpha virt. eigenvalues -- 0.86124 0.88353 0.90042 0.93982 0.94062 Alpha virt. eigenvalues -- 0.95916 0.98433 1.01701 1.02976 1.05081 Alpha virt. eigenvalues -- 1.06193 1.06835 1.09334 1.11575 1.12008 Alpha virt. eigenvalues -- 1.12254 1.13709 1.18344 1.19955 1.22191 Alpha virt. eigenvalues -- 1.27608 1.29405 1.33330 1.38883 1.42019 Alpha virt. eigenvalues -- 1.44596 1.47685 1.50568 1.51739 1.56425 Alpha virt. eigenvalues -- 1.57216 1.58176 1.59221 1.60035 1.62605 Alpha virt. eigenvalues -- 1.63142 1.64732 1.64807 1.67454 1.71079 Alpha virt. eigenvalues -- 1.73180 1.74445 1.75036 1.77175 1.79546 Alpha virt. eigenvalues -- 1.83750 1.84626 1.89249 1.89541 1.92134 Alpha virt. eigenvalues -- 1.95435 1.99046 2.01586 2.02529 2.04907 Alpha virt. eigenvalues -- 2.08467 2.09570 2.11211 2.14244 2.14378 Alpha virt. eigenvalues -- 2.20820 2.26196 2.28249 2.29402 2.30249 Alpha virt. eigenvalues -- 2.30455 2.35893 2.36165 2.40421 2.40799 Alpha virt. eigenvalues -- 2.43215 2.46416 2.48261 2.49539 2.50444 Alpha virt. eigenvalues -- 2.52142 2.56182 2.56708 2.57780 2.61422 Alpha virt. eigenvalues -- 2.65833 2.66234 2.68831 2.70244 2.72080 Alpha virt. eigenvalues -- 2.78495 2.80541 2.80697 2.88266 2.89763 Alpha virt. eigenvalues -- 2.91090 2.94582 2.95266 2.97377 2.97867 Alpha virt. eigenvalues -- 3.00404 3.03560 3.03961 3.04450 3.05658 Alpha virt. eigenvalues -- 3.10648 3.12858 3.14571 3.15096 3.18436 Alpha virt. eigenvalues -- 3.23336 3.23485 3.24649 3.27202 3.29256 Alpha virt. eigenvalues -- 3.29805 3.30285 3.31988 3.32079 3.33734 Alpha virt. eigenvalues -- 3.37014 3.39056 3.41967 3.42275 3.42970 Alpha virt. eigenvalues -- 3.47041 3.48561 3.51039 3.52391 3.58041 Alpha virt. eigenvalues -- 3.59520 3.59810 3.61974 3.62033 3.67296 Alpha virt. eigenvalues -- 3.69386 3.71546 3.73428 3.86401 3.87417 Alpha virt. eigenvalues -- 3.90465 3.92674 3.93460 3.99099 3.99893 Alpha virt. eigenvalues -- 4.08161 4.13101 4.15265 4.17096 4.21467 Alpha virt. eigenvalues -- 4.25331 4.26073 4.30835 4.31510 4.34320 Alpha virt. eigenvalues -- 4.37630 4.42671 4.47450 4.52528 4.53938 Alpha virt. eigenvalues -- 4.63395 4.67195 4.82404 4.86673 4.90641 Alpha virt. eigenvalues -- 4.90829 4.91462 5.04643 5.05957 5.16416 Alpha virt. eigenvalues -- 5.19756 5.23407 5.25261 5.33690 5.33793 Alpha virt. eigenvalues -- 5.34855 5.38598 5.41405 5.64650 5.70600 Alpha virt. eigenvalues -- 5.74427 5.78388 5.80502 5.81756 5.95124 Alpha virt. eigenvalues -- 6.12366 6.26600 6.27791 6.45291 6.45957 Alpha virt. eigenvalues -- 6.49135 6.56482 6.63449 6.64074 6.81738 Alpha virt. eigenvalues -- 6.89154 6.91024 6.98838 7.12335 7.17006 Alpha virt. eigenvalues -- 7.19616 7.20557 22.53661 22.55580 22.65868 Alpha virt. eigenvalues -- 23.30049 23.65385 32.94694 44.03449 44.04103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249742 0.063641 0.003161 -0.090098 0.266725 -0.076569 2 C 0.063641 5.266039 0.265404 -0.117345 0.019686 0.005053 3 C 0.003161 0.265404 4.650008 0.345845 -0.059664 0.001622 4 N -0.090098 -0.117345 0.345845 6.708103 0.308316 -0.112806 5 C 0.266725 0.019686 -0.059664 0.308316 4.659892 0.672458 6 O -0.076569 0.005053 0.001622 -0.112806 0.672458 7.831252 7 C 0.008836 0.002688 -0.051238 0.252884 -0.046097 0.014380 8 H -0.000332 -0.000098 0.004061 -0.033800 -0.006371 0.002046 9 H -0.000332 -0.000098 0.004061 -0.033800 -0.006371 0.002046 10 H -0.000847 0.003799 -0.016137 -0.034938 0.007894 0.000966 11 O 0.006178 -0.079413 0.670148 -0.103600 0.001499 -0.000163 12 H -0.008475 0.377218 -0.013225 0.002498 -0.001085 -0.000051 13 H -0.008475 0.377218 -0.013225 0.002498 -0.001085 -0.000051 14 H 0.375169 -0.008573 -0.000764 0.001782 -0.011555 0.002842 15 H 0.375169 -0.008573 -0.000764 0.001782 -0.011555 0.002842 7 8 9 10 11 12 1 C 0.008836 -0.000332 -0.000332 -0.000847 0.006178 -0.008475 2 C 0.002688 -0.000098 -0.000098 0.003799 -0.079413 0.377218 3 C -0.051238 0.004061 0.004061 -0.016137 0.670148 -0.013225 4 N 0.252884 -0.033800 -0.033800 -0.034938 -0.103600 0.002498 5 C -0.046097 -0.006371 -0.006371 0.007894 0.001499 -0.001085 6 O 0.014380 0.002046 0.002046 0.000966 -0.000163 -0.000051 7 C 4.873837 0.410364 0.410364 0.407350 -0.010090 -0.000110 8 H 0.410364 0.529704 -0.027013 -0.021414 0.000412 -0.000018 9 H 0.410364 -0.027013 0.529704 -0.021414 0.000412 0.000068 10 H 0.407350 -0.021414 -0.021414 0.489363 0.019401 -0.000077 11 O -0.010090 0.000412 0.000412 0.019401 7.840860 0.002954 12 H -0.000110 -0.000018 0.000068 -0.000077 0.002954 0.528355 13 H -0.000110 0.000068 -0.000018 -0.000077 0.002954 -0.013748 14 H -0.000086 0.000112 -0.000067 0.000028 -0.000060 0.000943 15 H -0.000086 -0.000067 0.000112 0.000028 -0.000060 -0.007776 13 14 15 1 C -0.008475 0.375169 0.375169 2 C 0.377218 -0.008573 -0.008573 3 C -0.013225 -0.000764 -0.000764 4 N 0.002498 0.001782 0.001782 5 C -0.001085 -0.011555 -0.011555 6 O -0.000051 0.002842 0.002842 7 C -0.000110 -0.000086 -0.000086 8 H 0.000068 0.000112 -0.000067 9 H -0.000018 -0.000067 0.000112 10 H -0.000077 0.000028 0.000028 11 O 0.002954 -0.000060 -0.000060 12 H -0.013748 0.000943 -0.007776 13 H 0.528355 -0.007776 0.000943 14 H -0.007776 0.530424 -0.014319 15 H 0.000943 -0.014319 0.530424 Mulliken charges: 1 1 C -0.163495 2 C -0.166645 3 C 0.210707 4 N -0.097321 5 C 0.207312 6 O -0.345867 7 C -0.272885 8 H 0.142346 9 H 0.142346 10 H 0.166076 11 O -0.351433 12 H 0.132529 13 H 0.132529 14 H 0.131900 15 H 0.131900 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100306 2 C 0.098413 3 C 0.210707 4 N -0.097321 5 C 0.207312 6 O -0.345867 7 C 0.177883 11 O -0.351433 APT charges: 1 1 C -0.056397 2 C -0.049916 3 C 1.124024 4 N -0.938538 5 C 1.115679 6 O -0.798329 7 C 0.266858 8 H 0.000939 9 H 0.000939 10 H 0.054085 11 O -0.809997 12 H 0.022711 13 H 0.022711 14 H 0.022616 15 H 0.022616 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011166 2 C -0.004494 3 C 1.124024 4 N -0.938538 5 C 1.115679 6 O -0.798329 7 C 0.322820 11 O -0.809997 Electronic spatial extent (au): = 870.7836 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0294 Y= -1.5955 Z= 0.0000 Tot= 1.5958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3094 YY= -38.8501 ZZ= -44.0511 XY= -0.0688 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5725 YY= 9.8868 ZZ= 4.6857 XY= -0.0688 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5812 YYY= 6.0314 ZZZ= 0.0000 XYY= -0.2183 XXY= -8.1964 XXZ= 0.0000 XZZ= 0.7047 YZZ= -1.2007 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.4433 YYYY= -469.2860 ZZZZ= -60.1133 XXXY= -3.0641 XXXZ= 0.0000 YYYX= -1.5425 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.0693 XXZZ= -96.1704 YYZZ= -83.7226 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5506 N-N= 3.784035386531D+02 E-N=-1.691774737968D+03 KE= 3.982483311542D+02 Exact polarizability: 80.608 0.663 73.305 0.000 -0.000 47.966 Approx polarizability: 92.059 0.627 72.657 0.000 -0.000 57.813 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312187 0.000464455 -0.000000000 2 6 0.000402013 0.000476812 0.000000000 3 6 -0.000544698 -0.001540599 0.000000000 4 7 -0.000370895 0.003083153 0.000000000 5 6 0.000677452 -0.001751764 -0.000000000 6 8 0.000037242 0.000364057 0.000000000 7 6 -0.000279227 0.000212813 -0.000000000 8 1 0.000316809 -0.000315927 -0.000053373 9 1 0.000316809 -0.000315927 0.000053373 10 1 -0.000234013 -0.000609720 0.000000000 11 8 0.000112551 0.000320423 -0.000000000 12 1 -0.000217506 -0.000128585 0.000207571 13 1 -0.000217506 -0.000128585 -0.000207571 14 1 0.000156579 -0.000065303 -0.000141106 15 1 0.000156579 -0.000065303 0.000141106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083153 RMS 0.000633502 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3976196547 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3905397576 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.35D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000028 -0.000162 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014751279 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32502580D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.63D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 7.89D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.11D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.31D-10 4.59D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.96D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24142 -19.24099 -14.49521 -10.41035 -10.40880 Alpha occ. eigenvalues -- -10.32547 -10.31602 -10.31564 -1.18309 -1.16127 Alpha occ. eigenvalues -- -1.06894 -0.93132 -0.82027 -0.80147 -0.72651 Alpha occ. eigenvalues -- -0.64981 -0.61308 -0.57872 -0.56640 -0.55114 Alpha occ. eigenvalues -- -0.53035 -0.51865 -0.51047 -0.50093 -0.49172 Alpha occ. eigenvalues -- -0.48201 -0.44104 -0.38013 -0.36650 -0.35149 Alpha virt. eigenvalues -- 0.04881 0.08671 0.09789 0.12886 0.14735 Alpha virt. eigenvalues -- 0.16101 0.18217 0.18757 0.19704 0.20249 Alpha virt. eigenvalues -- 0.21855 0.22543 0.23690 0.25298 0.25353 Alpha virt. eigenvalues -- 0.26552 0.29010 0.32249 0.32811 0.35102 Alpha virt. eigenvalues -- 0.36480 0.37340 0.37887 0.39318 0.39849 Alpha virt. eigenvalues -- 0.39904 0.43299 0.44807 0.46429 0.47157 Alpha virt. eigenvalues -- 0.47722 0.49318 0.50019 0.50265 0.50981 Alpha virt. eigenvalues -- 0.53035 0.53059 0.54249 0.54370 0.57228 Alpha virt. eigenvalues -- 0.58387 0.60563 0.61682 0.62970 0.63998 Alpha virt. eigenvalues -- 0.64205 0.65702 0.66940 0.69001 0.74370 Alpha virt. eigenvalues -- 0.75677 0.76943 0.79798 0.81160 0.82848 Alpha virt. eigenvalues -- 0.86047 0.88380 0.90037 0.94004 0.94087 Alpha virt. eigenvalues -- 0.95903 0.98410 1.01685 1.02970 1.05138 Alpha virt. eigenvalues -- 1.06129 1.06798 1.09286 1.11527 1.12093 Alpha virt. eigenvalues -- 1.12258 1.13760 1.18310 1.19984 1.22156 Alpha virt. eigenvalues -- 1.27827 1.29245 1.33380 1.38937 1.41963 Alpha virt. eigenvalues -- 1.44554 1.47616 1.50556 1.51786 1.56359 Alpha virt. eigenvalues -- 1.57243 1.58260 1.59172 1.59913 1.62750 Alpha virt. eigenvalues -- 1.63092 1.64830 1.64856 1.67404 1.71045 Alpha virt. eigenvalues -- 1.73247 1.74393 1.75037 1.77193 1.79578 Alpha virt. eigenvalues -- 1.83787 1.84690 1.89167 1.89710 1.92025 Alpha virt. eigenvalues -- 1.95398 1.99032 2.01679 2.02576 2.04980 Alpha virt. eigenvalues -- 2.08602 2.09558 2.11263 2.14359 2.14448 Alpha virt. eigenvalues -- 2.20678 2.26235 2.28326 2.29421 2.30172 Alpha virt. eigenvalues -- 2.30420 2.35704 2.36136 2.40497 2.40645 Alpha virt. eigenvalues -- 2.43188 2.46594 2.48190 2.49591 2.50506 Alpha virt. eigenvalues -- 2.52196 2.56016 2.56970 2.57573 2.61172 Alpha virt. eigenvalues -- 2.65935 2.66280 2.69032 2.70682 2.72594 Alpha virt. eigenvalues -- 2.78478 2.80538 2.80585 2.88037 2.89748 Alpha virt. eigenvalues -- 2.91147 2.94497 2.95319 2.97217 2.97752 Alpha virt. eigenvalues -- 3.00312 3.03697 3.03832 3.04618 3.05697 Alpha virt. eigenvalues -- 3.10687 3.12910 3.14616 3.15140 3.18550 Alpha virt. eigenvalues -- 3.23241 3.23429 3.24664 3.27186 3.29122 Alpha virt. eigenvalues -- 3.29736 3.30342 3.31776 3.32153 3.33538 Alpha virt. eigenvalues -- 3.37140 3.39047 3.41884 3.42801 3.43052 Alpha virt. eigenvalues -- 3.46868 3.48719 3.50887 3.52364 3.58103 Alpha virt. eigenvalues -- 3.59393 3.59710 3.61948 3.62099 3.67442 Alpha virt. eigenvalues -- 3.69346 3.71496 3.73584 3.86515 3.87451 Alpha virt. eigenvalues -- 3.90271 3.92779 3.93300 3.99262 3.99859 Alpha virt. eigenvalues -- 4.08373 4.13079 4.15594 4.17241 4.21469 Alpha virt. eigenvalues -- 4.25256 4.26105 4.30713 4.31894 4.33894 Alpha virt. eigenvalues -- 4.37551 4.42602 4.47389 4.52567 4.54522 Alpha virt. eigenvalues -- 4.63211 4.67599 4.82324 4.86410 4.90574 Alpha virt. eigenvalues -- 4.90579 4.91600 5.04531 5.06260 5.16443 Alpha virt. eigenvalues -- 5.19930 5.23313 5.25182 5.33727 5.33882 Alpha virt. eigenvalues -- 5.34740 5.38558 5.41312 5.64681 5.70411 Alpha virt. eigenvalues -- 5.74348 5.78279 5.80316 5.81514 5.95350 Alpha virt. eigenvalues -- 6.12361 6.26657 6.27547 6.45167 6.45970 Alpha virt. eigenvalues -- 6.49132 6.56392 6.63452 6.64083 6.81859 Alpha virt. eigenvalues -- 6.89140 6.91043 6.98410 7.12335 7.16715 Alpha virt. eigenvalues -- 7.19467 7.20580 22.53698 22.55942 22.66078 Alpha virt. eigenvalues -- 23.28867 23.64923 32.94875 44.03421 44.04049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249519 0.063983 0.004232 -0.090368 0.265163 -0.076263 2 C 0.063983 5.263457 0.265071 -0.116057 0.020528 0.004963 3 C 0.004232 0.265071 4.648763 0.346670 -0.059295 0.001674 4 N -0.090368 -0.116057 0.346670 6.710091 0.309923 -0.113256 5 C 0.265163 0.020528 -0.059295 0.309923 4.658880 0.672154 6 O -0.076263 0.004963 0.001674 -0.113256 0.672154 7.831769 7 C 0.008868 0.002444 -0.050930 0.251936 -0.046209 0.014427 8 H -0.000319 -0.000109 0.003991 -0.034409 -0.006370 0.002124 9 H -0.000319 -0.000109 0.003991 -0.034409 -0.006370 0.002124 10 H -0.000871 0.003869 -0.016190 -0.035588 0.007894 0.000958 11 O 0.005986 -0.078617 0.668990 -0.104049 0.001589 -0.000164 12 H -0.008344 0.377400 -0.013171 0.002459 -0.001174 -0.000048 13 H -0.008344 0.377400 -0.013171 0.002459 -0.001174 -0.000048 14 H 0.375273 -0.008490 -0.000837 0.001774 -0.011537 0.002826 15 H 0.375273 -0.008490 -0.000837 0.001774 -0.011537 0.002826 7 8 9 10 11 12 1 C 0.008868 -0.000319 -0.000319 -0.000871 0.005986 -0.008344 2 C 0.002444 -0.000109 -0.000109 0.003869 -0.078617 0.377400 3 C -0.050930 0.003991 0.003991 -0.016190 0.668990 -0.013171 4 N 0.251936 -0.034409 -0.034409 -0.035588 -0.104049 0.002459 5 C -0.046209 -0.006370 -0.006370 0.007894 0.001589 -0.001174 6 O 0.014427 0.002124 0.002124 0.000958 -0.000164 -0.000048 7 C 4.872339 0.410703 0.410703 0.407247 -0.010322 -0.000105 8 H 0.410703 0.530647 -0.027524 -0.021063 0.000410 -0.000019 9 H 0.410703 -0.027524 0.530647 -0.021063 0.000410 0.000070 10 H 0.407247 -0.021063 -0.021063 0.489548 0.019765 -0.000079 11 O -0.010322 0.000410 0.000410 0.019765 7.842259 0.002927 12 H -0.000105 -0.000019 0.000070 -0.000079 0.002927 0.527939 13 H -0.000105 0.000070 -0.000019 -0.000079 0.002927 -0.014100 14 H -0.000086 0.000114 -0.000069 0.000029 -0.000056 0.000915 15 H -0.000086 -0.000069 0.000114 0.000029 -0.000056 -0.007700 13 14 15 1 C -0.008344 0.375273 0.375273 2 C 0.377400 -0.008490 -0.008490 3 C -0.013171 -0.000837 -0.000837 4 N 0.002459 0.001774 0.001774 5 C -0.001174 -0.011537 -0.011537 6 O -0.000048 0.002826 0.002826 7 C -0.000105 -0.000086 -0.000086 8 H 0.000070 0.000114 -0.000069 9 H -0.000019 -0.000069 0.000114 10 H -0.000079 0.000029 0.000029 11 O 0.002927 -0.000056 -0.000056 12 H -0.014100 0.000915 -0.007700 13 H 0.527939 -0.007700 0.000915 14 H -0.007700 0.530074 -0.014558 15 H 0.000915 -0.014558 0.530074 Mulliken charges: 1 1 C -0.163469 2 C -0.167243 3 C 0.211049 4 N -0.098949 5 C 0.207536 6 O -0.346066 7 C -0.270822 8 H 0.141823 9 H 0.141823 10 H 0.165597 11 O -0.351999 12 H 0.133031 13 H 0.133031 14 H 0.132329 15 H 0.132329 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101189 2 C 0.098819 3 C 0.211049 4 N -0.098949 5 C 0.207536 6 O -0.346066 7 C 0.178421 11 O -0.351999 APT charges: 1 1 C -0.056595 2 C -0.049962 3 C 1.123590 4 N -0.938527 5 C 1.114781 6 O -0.798075 7 C 0.266969 8 H 0.000780 9 H 0.000780 10 H 0.055239 11 O -0.810489 12 H 0.022881 13 H 0.022881 14 H 0.022874 15 H 0.022874 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010847 2 C -0.004200 3 C 1.123590 4 N -0.938527 5 C 1.114781 6 O -0.798075 7 C 0.323767 11 O -0.810489 Electronic spatial extent (au): = 870.7474 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0239 Y= -1.6362 Z= -0.0000 Tot= 1.6363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2591 YY= -38.8619 ZZ= -44.0806 XY= -0.0516 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5252 YY= 9.8719 ZZ= 4.6533 XY= -0.0516 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5792 YYY= 5.6388 ZZZ= -0.0000 XYY= -0.1878 XXY= -8.2454 XXZ= -0.0000 XZZ= 0.7153 YZZ= -1.1942 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.6191 YYYY= -469.6043 ZZZZ= -60.1160 XXXY= -3.0642 XXXZ= -0.0000 YYYX= -1.3838 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.7777 XXZZ= -96.1829 YYZZ= -83.8139 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5427 N-N= 3.783905397576D+02 E-N=-1.691750885308D+03 KE= 3.982456257287D+02 Exact polarizability: 80.643 0.694 73.344 -0.000 0.000 47.949 Approx polarizability: 92.092 0.665 72.743 -0.000 0.000 57.791 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312354 -0.000469100 0.000000000 2 6 -0.000403697 -0.000478202 -0.000000000 3 6 0.000537359 0.001540299 -0.000000000 4 7 0.000366882 -0.003083974 -0.000000000 5 6 -0.000664968 0.001748958 0.000000000 6 8 -0.000037492 -0.000365803 -0.000000000 7 6 0.000279176 -0.000202075 0.000000000 8 1 -0.000316144 0.000314794 0.000051724 9 1 -0.000316144 0.000314794 -0.000051724 10 1 0.000237875 0.000609684 -0.000000000 11 8 -0.000111990 -0.000318719 0.000000000 12 1 0.000216569 0.000129581 -0.000206311 13 1 0.000216569 0.000129581 0.000206311 14 1 -0.000158175 0.000065091 0.000140705 15 1 -0.000158175 0.000065091 -0.000140705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083974 RMS 0.000632939 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 27 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4147689578 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4076906095 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.41D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000017 -0.000127 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014751021 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32441454D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.59D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.31D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.31D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.52D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.98D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24092 -14.49568 -10.41038 -10.40876 Alpha occ. eigenvalues -- -10.32579 -10.31577 -10.31538 -1.18337 -1.16135 Alpha occ. eigenvalues -- -1.06964 -0.93090 -0.82049 -0.80131 -0.72743 Alpha occ. eigenvalues -- -0.65026 -0.61292 -0.57870 -0.56631 -0.55101 Alpha occ. eigenvalues -- -0.53015 -0.51824 -0.51060 -0.50117 -0.49150 Alpha occ. eigenvalues -- -0.48232 -0.44066 -0.37996 -0.36705 -0.35156 Alpha virt. eigenvalues -- 0.04869 0.08705 0.09810 0.12862 0.14739 Alpha virt. eigenvalues -- 0.16126 0.18174 0.18757 0.19703 0.20253 Alpha virt. eigenvalues -- 0.21877 0.22564 0.23685 0.25297 0.25354 Alpha virt. eigenvalues -- 0.26557 0.29043 0.32238 0.32824 0.35102 Alpha virt. eigenvalues -- 0.36484 0.37355 0.37846 0.39378 0.39851 Alpha virt. eigenvalues -- 0.39900 0.43306 0.44814 0.46444 0.47159 Alpha virt. eigenvalues -- 0.47722 0.49340 0.50027 0.50208 0.50960 Alpha virt. eigenvalues -- 0.53043 0.53045 0.54289 0.54349 0.57203 Alpha virt. eigenvalues -- 0.58397 0.60526 0.61639 0.63020 0.64021 Alpha virt. eigenvalues -- 0.64209 0.65682 0.66981 0.69003 0.74337 Alpha virt. eigenvalues -- 0.75669 0.76883 0.79807 0.81194 0.82877 Alpha virt. eigenvalues -- 0.86000 0.88367 0.90011 0.93960 0.94072 Alpha virt. eigenvalues -- 0.95906 0.98414 1.01734 1.02989 1.05095 Alpha virt. eigenvalues -- 1.06128 1.06817 1.09278 1.11577 1.12032 Alpha virt. eigenvalues -- 1.12263 1.13759 1.18372 1.19959 1.22148 Alpha virt. eigenvalues -- 1.27862 1.29342 1.33346 1.38894 1.41989 Alpha virt. eigenvalues -- 1.44565 1.47625 1.50563 1.51719 1.56402 Alpha virt. eigenvalues -- 1.57221 1.58221 1.59161 1.59980 1.62655 Alpha virt. eigenvalues -- 1.63113 1.64761 1.64796 1.67418 1.71071 Alpha virt. eigenvalues -- 1.73207 1.74435 1.75053 1.77212 1.79578 Alpha virt. eigenvalues -- 1.83868 1.84832 1.89213 1.89792 1.92044 Alpha virt. eigenvalues -- 1.95389 1.99009 2.01595 2.02530 2.04966 Alpha virt. eigenvalues -- 2.08563 2.09555 2.11243 2.14240 2.14399 Alpha virt. eigenvalues -- 2.20816 2.26203 2.28203 2.29467 2.30122 Alpha virt. eigenvalues -- 2.30445 2.35767 2.36159 2.40588 2.40686 Alpha virt. eigenvalues -- 2.43279 2.46630 2.48191 2.49667 2.50441 Alpha virt. eigenvalues -- 2.52234 2.55954 2.56843 2.57582 2.60921 Alpha virt. eigenvalues -- 2.65925 2.66225 2.68895 2.71119 2.72881 Alpha virt. eigenvalues -- 2.78463 2.80507 2.80642 2.87894 2.89750 Alpha virt. eigenvalues -- 2.91138 2.94492 2.95279 2.97248 2.97794 Alpha virt. eigenvalues -- 3.00275 3.03562 3.03739 3.04520 3.05662 Alpha virt. eigenvalues -- 3.10604 3.12840 3.14572 3.15113 3.18472 Alpha virt. eigenvalues -- 3.23183 3.23396 3.24639 3.27169 3.29190 Alpha virt. eigenvalues -- 3.29697 3.30275 3.31700 3.32099 3.33475 Alpha virt. eigenvalues -- 3.37083 3.39085 3.41841 3.42487 3.43016 Alpha virt. eigenvalues -- 3.46817 3.48706 3.50972 3.52349 3.58053 Alpha virt. eigenvalues -- 3.59388 3.59786 3.62018 3.62122 3.67359 Alpha virt. eigenvalues -- 3.69362 3.71512 3.73547 3.86573 3.87523 Alpha virt. eigenvalues -- 3.90235 3.92736 3.93241 3.99398 3.99893 Alpha virt. eigenvalues -- 4.08270 4.13103 4.15665 4.17146 4.21487 Alpha virt. eigenvalues -- 4.25259 4.26094 4.30583 4.31988 4.34163 Alpha virt. eigenvalues -- 4.37616 4.42569 4.47213 4.52520 4.54157 Alpha virt. eigenvalues -- 4.63361 4.67826 4.82020 4.86689 4.90588 Alpha virt. eigenvalues -- 4.90804 4.91513 5.04585 5.06050 5.16428 Alpha virt. eigenvalues -- 5.19815 5.23390 5.25243 5.33714 5.33841 Alpha virt. eigenvalues -- 5.34822 5.38604 5.41369 5.64658 5.70566 Alpha virt. eigenvalues -- 5.74419 5.78362 5.80459 5.81726 5.95199 Alpha virt. eigenvalues -- 6.12369 6.26668 6.27765 6.45270 6.45967 Alpha virt. eigenvalues -- 6.49143 6.56472 6.63462 6.64088 6.81806 Alpha virt. eigenvalues -- 6.89163 6.91040 6.98750 7.12345 7.16935 Alpha virt. eigenvalues -- 7.19577 7.20575 22.53676 22.55679 22.66114 Alpha virt. eigenvalues -- 23.29783 23.65213 32.94766 44.03443 44.04081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248729 0.064632 0.003233 -0.090342 0.267717 -0.076508 2 C 0.064632 5.264421 0.266576 -0.116905 0.019618 0.004999 3 C 0.003233 0.266576 4.647206 0.346350 -0.059264 0.001632 4 N -0.090342 -0.116905 0.346350 6.708160 0.309211 -0.112928 5 C 0.267717 0.019618 -0.059264 0.309211 4.656848 0.672373 6 O -0.076508 0.004999 0.001632 -0.112928 0.672373 7.831497 7 C 0.008864 0.002621 -0.051201 0.252669 -0.046207 0.014388 8 H -0.000327 -0.000101 0.004047 -0.033998 -0.006371 0.002066 9 H -0.000327 -0.000101 0.004047 -0.033998 -0.006371 0.002066 10 H -0.000844 0.003814 -0.016161 -0.035113 0.007889 0.000963 11 O 0.006083 -0.079171 0.669743 -0.103716 0.001521 -0.000163 12 H -0.008446 0.377607 -0.013172 0.002465 -0.001128 -0.000048 13 H -0.008446 0.377607 -0.013172 0.002465 -0.001128 -0.000048 14 H 0.375574 -0.008568 -0.000800 0.001768 -0.011536 0.002838 15 H 0.375574 -0.008568 -0.000800 0.001768 -0.011536 0.002838 7 8 9 10 11 12 1 C 0.008864 -0.000327 -0.000327 -0.000844 0.006083 -0.008446 2 C 0.002621 -0.000101 -0.000101 0.003814 -0.079171 0.377607 3 C -0.051201 0.004047 0.004047 -0.016161 0.669743 -0.013172 4 N 0.252669 -0.033998 -0.033998 -0.035113 -0.103716 0.002465 5 C -0.046207 -0.006371 -0.006371 0.007889 0.001521 -0.001128 6 O 0.014388 0.002066 0.002066 0.000963 -0.000163 -0.000048 7 C 4.873248 0.410459 0.410459 0.407325 -0.010162 -0.000107 8 H 0.410459 0.529948 -0.027108 -0.021311 0.000411 -0.000018 9 H 0.410459 -0.027108 0.529948 -0.021311 0.000411 0.000068 10 H 0.407325 -0.021311 -0.021311 0.489412 0.019505 -0.000077 11 O -0.010162 0.000411 0.000411 0.019505 7.841417 0.002948 12 H -0.000107 -0.000018 0.000068 -0.000077 0.002948 0.527981 13 H -0.000107 0.000068 -0.000018 -0.000077 0.002948 -0.014334 14 H -0.000086 0.000112 -0.000068 0.000028 -0.000058 0.000933 15 H -0.000086 -0.000068 0.000112 0.000028 -0.000058 -0.007698 13 14 15 1 C -0.008446 0.375574 0.375574 2 C 0.377607 -0.008568 -0.008568 3 C -0.013172 -0.000800 -0.000800 4 N 0.002465 0.001768 0.001768 5 C -0.001128 -0.011536 -0.011536 6 O -0.000048 0.002838 0.002838 7 C -0.000107 -0.000086 -0.000086 8 H 0.000068 0.000112 -0.000068 9 H -0.000018 -0.000068 0.000112 10 H -0.000077 0.000028 0.000028 11 O 0.002948 -0.000058 -0.000058 12 H -0.014334 0.000933 -0.007698 13 H 0.527981 -0.007698 0.000933 14 H -0.007698 0.530054 -0.014867 15 H 0.000933 -0.014867 0.530054 Mulliken charges: 1 1 C -0.165167 2 C -0.168482 3 C 0.211737 4 N -0.097854 5 C 0.208362 6 O -0.345964 7 C -0.272078 8 H 0.142189 9 H 0.142189 10 H 0.165931 11 O -0.351662 12 H 0.133026 13 H 0.133026 14 H 0.132373 15 H 0.132373 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099580 2 C 0.097569 3 C 0.211737 4 N -0.097854 5 C 0.208362 6 O -0.345964 7 C 0.178232 11 O -0.351662 APT charges: 1 1 C -0.056756 2 C -0.050251 3 C 1.124562 4 N -0.938620 5 C 1.116110 6 O -0.798326 7 C 0.266942 8 H 0.000956 9 H 0.000956 10 H 0.054463 11 O -0.810196 12 H 0.022577 13 H 0.022577 14 H 0.022503 15 H 0.022503 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011750 2 C -0.005096 3 C 1.124562 4 N -0.938620 5 C 1.116110 6 O -0.798326 7 C 0.323317 11 O -0.810196 Electronic spatial extent (au): = 870.8160 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0280 Y= -1.6148 Z= 0.0000 Tot= 1.6150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2676 YY= -38.8102 ZZ= -44.0927 XY= -0.0644 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5441 YY= 9.9133 ZZ= 4.6307 XY= -0.0644 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5817 YYY= 5.7598 ZZZ= -0.0000 XYY= -0.2125 XXY= -8.2884 XXZ= -0.0000 XZZ= 0.7090 YZZ= -1.1284 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.4412 YYYY= -469.0098 ZZZZ= -60.1148 XXXY= -3.0623 XXXZ= -0.0000 YYYX= -1.5042 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.7782 XXZZ= -96.1918 YYZZ= -83.8455 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5500 N-N= 3.784076906095D+02 E-N=-1.691783938447D+03 KE= 3.982484278255D+02 Exact polarizability: 80.637 0.670 73.361 0.000 0.000 47.941 Approx polarizability: 92.083 0.636 72.730 -0.000 0.000 57.768 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793930 -0.000684537 -0.000000000 2 6 -0.000764395 -0.000674515 0.000000000 3 6 -0.000236381 -0.000689856 -0.000000000 4 7 -0.000198803 0.001323191 0.000000000 5 6 0.000289645 -0.000789594 0.000000000 6 8 0.000080787 0.000164586 -0.000000000 7 6 -0.000148369 -0.000093253 0.000000000 8 1 0.000152373 -0.000057586 -0.000069370 9 1 0.000152373 -0.000057586 0.000069370 10 1 -0.000084119 -0.000222337 -0.000000000 11 8 0.000009684 0.000140575 0.000000000 12 1 0.000351536 0.000396270 -0.000430385 13 1 0.000351536 0.000396270 0.000430385 14 1 -0.000374899 0.000424185 0.000456596 15 1 -0.000374899 0.000424185 -0.000456596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323191 RMS 0.000404438 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3932740205 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3861868572 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.30D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000017 0.000127 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014751034 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32521945D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.07D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.50D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.95D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.44D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24146 -19.24099 -14.49543 -10.41032 -10.40875 Alpha occ. eigenvalues -- -10.32559 -10.31594 -10.31556 -1.18318 -1.16129 Alpha occ. eigenvalues -- -1.06919 -0.93108 -0.82030 -0.80124 -0.72673 Alpha occ. eigenvalues -- -0.64974 -0.61364 -0.57859 -0.56600 -0.55159 Alpha occ. eigenvalues -- -0.53017 -0.51911 -0.51016 -0.49987 -0.49151 Alpha occ. eigenvalues -- -0.48231 -0.44170 -0.38001 -0.36674 -0.35141 Alpha virt. eigenvalues -- 0.04883 0.08706 0.09766 0.12880 0.14763 Alpha virt. eigenvalues -- 0.16080 0.18191 0.18737 0.19705 0.20246 Alpha virt. eigenvalues -- 0.21836 0.22549 0.23721 0.25287 0.25354 Alpha virt. eigenvalues -- 0.26505 0.28977 0.32296 0.32760 0.35102 Alpha virt. eigenvalues -- 0.36515 0.37343 0.37860 0.39343 0.39845 Alpha virt. eigenvalues -- 0.39923 0.43295 0.44794 0.46422 0.47204 Alpha virt. eigenvalues -- 0.47719 0.49323 0.50009 0.50242 0.50958 Alpha virt. eigenvalues -- 0.53030 0.53032 0.54269 0.54456 0.57251 Alpha virt. eigenvalues -- 0.58391 0.60567 0.61671 0.62975 0.63986 Alpha virt. eigenvalues -- 0.64180 0.65678 0.66927 0.68990 0.74429 Alpha virt. eigenvalues -- 0.75662 0.76929 0.79775 0.81118 0.82859 Alpha virt. eigenvalues -- 0.86172 0.88366 0.90069 0.94026 0.94077 Alpha virt. eigenvalues -- 0.95913 0.98429 1.01650 1.02958 1.05125 Alpha virt. eigenvalues -- 1.06196 1.06816 1.09342 1.11523 1.12070 Alpha virt. eigenvalues -- 1.12250 1.13709 1.18281 1.19980 1.22197 Alpha virt. eigenvalues -- 1.27569 1.29307 1.33363 1.38925 1.41994 Alpha virt. eigenvalues -- 1.44585 1.47676 1.50561 1.51807 1.56382 Alpha virt. eigenvalues -- 1.57237 1.58217 1.59232 1.59966 1.62700 Alpha virt. eigenvalues -- 1.63125 1.64791 1.64862 1.67465 1.71055 Alpha virt. eigenvalues -- 1.73217 1.74401 1.75020 1.77152 1.79546 Alpha virt. eigenvalues -- 1.83670 1.84485 1.89205 1.89460 1.92117 Alpha virt. eigenvalues -- 1.95441 1.99070 2.01670 2.02574 2.04919 Alpha virt. eigenvalues -- 2.08509 2.09572 2.11232 2.14365 2.14427 Alpha virt. eigenvalues -- 2.20682 2.26226 2.28371 2.29355 2.30302 Alpha virt. eigenvalues -- 2.30430 2.35840 2.36141 2.40473 2.40607 Alpha virt. eigenvalues -- 2.43117 2.46376 2.48258 2.49457 2.50510 Alpha virt. eigenvalues -- 2.52110 2.56227 2.56834 2.57787 2.61678 Alpha virt. eigenvalues -- 2.65838 2.66288 2.68960 2.69829 2.71814 Alpha virt. eigenvalues -- 2.78510 2.80571 2.80640 2.88408 2.89763 Alpha virt. eigenvalues -- 2.91107 2.94589 2.95301 2.97350 2.97826 Alpha virt. eigenvalues -- 3.00439 3.03702 3.04049 3.04540 3.05694 Alpha virt. eigenvalues -- 3.10732 3.12924 3.14615 3.15129 3.18516 Alpha virt. eigenvalues -- 3.23312 3.23589 3.24677 3.27221 3.29188 Alpha virt. eigenvalues -- 3.29857 3.30343 3.32062 3.32133 3.33793 Alpha virt. eigenvalues -- 3.37069 3.39022 3.42014 3.42588 3.43006 Alpha virt. eigenvalues -- 3.47087 3.48571 3.50957 3.52406 3.58083 Alpha virt. eigenvalues -- 3.59526 3.59738 3.61949 3.61961 3.67379 Alpha virt. eigenvalues -- 3.69366 3.71528 3.73461 3.86346 3.87336 Alpha virt. eigenvalues -- 3.90489 3.92717 3.93525 3.98956 3.99857 Alpha virt. eigenvalues -- 4.08264 4.13078 4.15200 4.17190 4.21452 Alpha virt. eigenvalues -- 4.25330 4.26088 4.30942 4.31413 4.34073 Alpha virt. eigenvalues -- 4.37568 4.42710 4.47603 4.52601 4.54297 Alpha virt. eigenvalues -- 4.63245 4.66958 4.82696 4.86401 4.90597 Alpha virt. eigenvalues -- 4.90632 4.91549 5.04589 5.06166 5.16431 Alpha virt. eigenvalues -- 5.19870 5.23331 5.25201 5.33705 5.33833 Alpha virt. eigenvalues -- 5.34774 5.38552 5.41346 5.64673 5.70444 Alpha virt. eigenvalues -- 5.74355 5.78311 5.80352 5.81544 5.95275 Alpha virt. eigenvalues -- 6.12357 6.26589 6.27572 6.45187 6.45959 Alpha virt. eigenvalues -- 6.49124 6.56402 6.63440 6.64070 6.81792 Alpha virt. eigenvalues -- 6.89130 6.91027 6.98501 7.12325 7.16784 Alpha virt. eigenvalues -- 7.19507 7.20563 22.53675 22.55851 22.65824 Alpha virt. eigenvalues -- 23.29129 23.65095 32.94801 44.03426 44.04070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250584 0.062978 0.004164 -0.090127 0.264167 -0.076326 2 C 0.062978 5.265123 0.263884 -0.116497 0.020595 0.005018 3 C 0.004164 0.263884 4.651564 0.346161 -0.059687 0.001664 4 N -0.090127 -0.116497 0.346161 6.710043 0.309022 -0.113136 5 C 0.264167 0.020595 -0.059687 0.309022 4.661910 0.672245 6 O -0.076326 0.005018 0.001664 -0.113136 0.672245 7.831523 7 C 0.008841 0.002508 -0.050966 0.252160 -0.046099 0.014419 8 H -0.000324 -0.000107 0.004005 -0.034209 -0.006370 0.002104 9 H -0.000324 -0.000107 0.004005 -0.034209 -0.006370 0.002104 10 H -0.000874 0.003853 -0.016164 -0.035413 0.007899 0.000961 11 O 0.006080 -0.078859 0.669400 -0.103934 0.001568 -0.000164 12 H -0.008372 0.377001 -0.013221 0.002492 -0.001132 -0.000050 13 H -0.008372 0.377001 -0.013221 0.002492 -0.001132 -0.000050 14 H 0.374855 -0.008491 -0.000802 0.001789 -0.011553 0.002830 15 H 0.374855 -0.008491 -0.000802 0.001789 -0.011553 0.002830 7 8 9 10 11 12 1 C 0.008841 -0.000324 -0.000324 -0.000874 0.006080 -0.008372 2 C 0.002508 -0.000107 -0.000107 0.003853 -0.078859 0.377001 3 C -0.050966 0.004005 0.004005 -0.016164 0.669400 -0.013221 4 N 0.252160 -0.034209 -0.034209 -0.035413 -0.103934 0.002492 5 C -0.046099 -0.006370 -0.006370 0.007899 0.001568 -0.001132 6 O 0.014419 0.002104 0.002104 0.000961 -0.000164 -0.000050 7 C 4.872902 0.410609 0.410609 0.407275 -0.010250 -0.000108 8 H 0.410609 0.530398 -0.027427 -0.021165 0.000411 -0.000018 9 H 0.410609 -0.027427 0.530398 -0.021165 0.000411 0.000070 10 H 0.407275 -0.021165 -0.021165 0.489493 0.019660 -0.000079 11 O -0.010250 0.000411 0.000411 0.019660 7.841701 0.002933 12 H -0.000108 -0.000018 0.000070 -0.000079 0.002933 0.528322 13 H -0.000108 0.000070 -0.000018 -0.000079 0.002933 -0.013520 14 H -0.000086 0.000115 -0.000069 0.000029 -0.000059 0.000926 15 H -0.000086 -0.000069 0.000115 0.000029 -0.000059 -0.007780 13 14 15 1 C -0.008372 0.374855 0.374855 2 C 0.377001 -0.008491 -0.008491 3 C -0.013221 -0.000802 -0.000802 4 N 0.002492 0.001789 0.001789 5 C -0.001132 -0.011553 -0.011553 6 O -0.000050 0.002830 0.002830 7 C -0.000108 -0.000086 -0.000086 8 H 0.000070 0.000115 -0.000069 9 H -0.000018 -0.000069 0.000115 10 H -0.000079 0.000029 0.000029 11 O 0.002933 -0.000059 -0.000059 12 H -0.013520 0.000926 -0.007780 13 H 0.528322 -0.007780 0.000926 14 H -0.007780 0.530455 -0.014016 15 H 0.000926 -0.014016 0.530455 Mulliken charges: 1 1 C -0.161807 2 C -0.165408 3 C 0.210017 4 N -0.098423 5 C 0.206490 6 O -0.345970 7 C -0.271620 8 H 0.141980 9 H 0.141980 10 H 0.165740 11 O -0.351772 12 H 0.132537 13 H 0.132537 14 H 0.131860 15 H 0.131860 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101913 2 C 0.099666 3 C 0.210017 4 N -0.098423 5 C 0.206490 6 O -0.345970 7 C 0.178080 11 O -0.351772 APT charges: 1 1 C -0.056255 2 C -0.049642 3 C 1.123057 4 N -0.938469 5 C 1.114357 6 O -0.798081 7 C 0.266911 8 H 0.000761 9 H 0.000761 10 H 0.054853 11 O -0.810289 12 H 0.023022 13 H 0.023022 14 H 0.022997 15 H 0.022997 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010262 2 C -0.003598 3 C 1.123057 4 N -0.938469 5 C 1.114357 6 O -0.798081 7 C 0.323286 11 O -0.810289 Electronic spatial extent (au): = 870.7151 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0252 Y= -1.6169 Z= -0.0000 Tot= 1.6171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3010 YY= -38.9017 ZZ= -44.0390 XY= -0.0559 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5537 YY= 9.8455 ZZ= 4.7082 XY= -0.0559 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5787 YYY= 5.9108 ZZZ= 0.0000 XYY= -0.1934 XXY= -8.1532 XXZ= 0.0000 XZZ= 0.7110 YZZ= -1.2659 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.6224 YYYY= -469.8803 ZZZZ= -60.1148 XXXY= -3.0662 XXXZ= 0.0000 YYYX= -1.4218 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.0678 XXZZ= -96.1621 YYZZ= -83.6920 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5435 N-N= 3.783861868572D+02 E-N=-1.691741235516D+03 KE= 3.982454399998D+02 Exact polarizability: 80.615 0.686 73.288 0.000 -0.000 47.975 Approx polarizability: 92.067 0.656 72.670 0.000 -0.000 57.837 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000785475 0.000676793 0.000000000 2 6 0.000756048 0.000670694 -0.000000000 3 6 0.000235206 0.000689650 0.000000000 4 7 0.000198238 -0.001323170 -0.000000000 5 6 -0.000287377 0.000787881 -0.000000000 6 8 -0.000080253 -0.000165990 0.000000000 7 6 0.000149762 0.000094662 -0.000000000 8 1 -0.000151050 0.000057066 0.000069216 9 1 -0.000151050 0.000057066 -0.000069216 10 1 0.000085682 0.000223188 0.000000000 11 8 -0.000009916 -0.000139080 -0.000000000 12 1 -0.000350715 -0.000393032 0.000434340 13 1 -0.000350715 -0.000393032 -0.000434340 14 1 0.000370808 -0.000421348 -0.000460604 15 1 0.000370808 -0.000421348 0.000460604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323170 RMS 0.000403076 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 28 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039974015 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969146332 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000000 -0.000125 Rot= 1.000000 0.000034 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014750866 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32481227D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32570 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49153 Alpha occ. eigenvalues -- -0.48227 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18746 0.19702 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25291 0.25355 Alpha virt. eigenvalues -- 0.26532 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47720 0.49331 0.50014 0.50229 0.50959 Alpha virt. eigenvalues -- 0.53029 0.53045 0.54278 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61654 0.62997 0.64002 Alpha virt. eigenvalues -- 0.64195 0.65679 0.66954 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75664 0.76906 0.79793 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93990 0.94077 Alpha virt. eigenvalues -- 0.95910 0.98420 1.01693 1.02973 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18325 1.19971 1.22172 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33354 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44574 1.47651 1.50562 1.51761 1.56388 Alpha virt. eigenvalues -- 1.57232 1.58219 1.59195 1.59978 1.62686 Alpha virt. eigenvalues -- 1.63117 1.64784 1.64833 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75037 1.77184 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99038 2.01624 2.02558 2.04944 Alpha virt. eigenvalues -- 2.08535 2.09564 2.11230 2.14310 2.14412 Alpha virt. eigenvalues -- 2.20750 2.26210 2.28288 2.29412 2.30211 Alpha virt. eigenvalues -- 2.30436 2.35766 2.36178 2.40415 2.40752 Alpha virt. eigenvalues -- 2.43212 2.46505 2.48217 2.49566 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56090 2.56835 2.57706 2.61297 Alpha virt. eigenvalues -- 2.65836 2.66311 2.68931 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78485 2.80513 2.80672 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91118 2.94535 2.95292 2.97300 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03624 3.03901 3.04531 3.05678 Alpha virt. eigenvalues -- 3.10666 3.12880 3.14588 3.15116 3.18503 Alpha virt. eigenvalues -- 3.23291 3.23457 3.24658 3.27194 3.29189 Alpha virt. eigenvalues -- 3.29777 3.30310 3.31881 3.32117 3.33629 Alpha virt. eigenvalues -- 3.37078 3.39052 3.41915 3.42561 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48640 3.50964 3.52377 3.58067 Alpha virt. eigenvalues -- 3.59456 3.59764 3.61994 3.62038 3.67362 Alpha virt. eigenvalues -- 3.69367 3.71521 3.73502 3.86463 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92726 3.93380 3.99181 3.99875 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15430 4.17165 4.21469 Alpha virt. eigenvalues -- 4.25237 4.26115 4.30776 4.31701 4.34119 Alpha virt. eigenvalues -- 4.37594 4.42638 4.47416 4.52555 4.54220 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86544 4.90608 Alpha virt. eigenvalues -- 4.90702 4.91531 5.04587 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33708 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80403 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64078 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53680 22.55753 22.65974 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94784 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249636 0.063807 0.003702 -0.090235 0.265941 -0.076417 2 C 0.063807 5.264754 0.265226 -0.116701 0.020111 0.005008 3 C 0.003702 0.265226 4.649388 0.346256 -0.059478 0.001648 4 N -0.090235 -0.116701 0.346256 6.709100 0.309119 -0.113032 5 C 0.265941 0.020111 -0.059478 0.309119 4.659380 0.672310 6 O -0.076417 0.005008 0.001648 -0.113032 0.672310 7.831508 7 C 0.008853 0.002567 -0.051085 0.252414 -0.046156 0.014404 8 H -0.000332 -0.000114 0.003967 -0.034307 -0.006286 0.002094 9 H -0.000318 -0.000094 0.004084 -0.033904 -0.006453 0.002075 10 H -0.000859 0.003833 -0.016162 -0.035261 0.007894 0.000962 11 O 0.006082 -0.079015 0.669572 -0.103825 0.001545 -0.000163 12 H -0.008413 0.377302 -0.013187 0.002477 -0.001134 -0.000049 13 H -0.008406 0.377319 -0.013209 0.002480 -0.001126 -0.000049 14 H 0.375185 -0.008528 -0.000805 0.001782 -0.011526 0.002839 15 H 0.375258 -0.008535 -0.000796 0.001775 -0.011566 0.002829 7 8 9 10 11 12 1 C 0.008853 -0.000332 -0.000318 -0.000859 0.006082 -0.008413 2 C 0.002567 -0.000114 -0.000094 0.003833 -0.079015 0.377302 3 C -0.051085 0.003967 0.004084 -0.016162 0.669572 -0.013187 4 N 0.252414 -0.034307 -0.033904 -0.035261 -0.103825 0.002477 5 C -0.046156 -0.006286 -0.006453 0.007894 0.001545 -0.001134 6 O 0.014404 0.002094 0.002075 0.000962 -0.000163 -0.000049 7 C 4.873111 0.410554 0.410512 0.407290 -0.010205 -0.000104 8 H 0.410554 0.529655 -0.027268 -0.020618 0.000395 -0.000018 9 H 0.410512 -0.027268 0.530691 -0.021864 0.000427 0.000069 10 H 0.407290 -0.020618 -0.021864 0.489460 0.019582 -0.000079 11 O -0.010205 0.000395 0.000427 0.019582 7.841558 0.002936 12 H -0.000104 -0.000018 0.000069 -0.000079 0.002936 0.528159 13 H -0.000111 0.000070 -0.000018 -0.000077 0.002945 -0.013924 14 H -0.000089 0.000114 -0.000068 0.000029 -0.000058 0.000929 15 H -0.000083 -0.000069 0.000113 0.000028 -0.000059 -0.007739 13 14 15 1 C -0.008406 0.375185 0.375258 2 C 0.377319 -0.008528 -0.008535 3 C -0.013209 -0.000805 -0.000796 4 N 0.002480 0.001782 0.001775 5 C -0.001126 -0.011526 -0.011566 6 O -0.000049 0.002839 0.002829 7 C -0.000111 -0.000089 -0.000083 8 H 0.000070 0.000114 -0.000069 9 H -0.000018 -0.000068 0.000113 10 H -0.000077 0.000029 0.000028 11 O 0.002945 -0.000058 -0.000059 12 H -0.013924 0.000929 -0.007739 13 H 0.528135 -0.007737 0.000928 14 H -0.007737 0.530269 -0.014438 15 H 0.000928 -0.014438 0.530229 Mulliken charges: 1 1 C -0.163483 2 C -0.166940 3 C 0.210880 4 N -0.098138 5 C 0.207426 6 O -0.345966 7 C -0.271872 8 H 0.142163 9 H 0.142019 10 H 0.165842 11 O -0.351716 12 H 0.132776 13 H 0.132781 14 H 0.132102 15 H 0.132125 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100745 2 C 0.098617 3 C 0.210880 4 N -0.098138 5 C 0.207426 6 O -0.345966 7 C 0.178152 11 O -0.351716 APT charges: 1 1 C -0.056493 2 C -0.049934 3 C 1.123803 4 N -0.938546 5 C 1.115229 6 O -0.798203 7 C 0.266904 8 H 0.001606 9 H 0.000122 10 H 0.054673 11 O -0.810239 12 H 0.022788 13 H 0.022801 14 H 0.022720 15 H 0.022768 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011005 2 C -0.004345 3 C 1.123803 4 N -0.938546 5 C 1.115229 6 O -0.798203 7 C 0.323305 11 O -0.810239 Electronic spatial extent (au): = 870.7656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= -0.0053 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= 0.0201 YZ= -0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6696 XY= -0.0602 XZ= 0.0201 YZ= -0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5800 YYY= 5.8349 ZZZ= 0.0072 XYY= -0.2031 XXY= -8.2210 XXZ= 0.0025 XZZ= 0.7099 YZZ= -1.1974 YYZ= -0.0701 XYZ= 0.0493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5317 YYYY= -469.4462 ZZZZ= -60.1150 XXXY= -3.0639 XXXZ= -0.0029 YYYX= -1.4633 YYYZ= -0.1892 ZZZX= -0.0101 ZZZY= 0.0255 XXYY= -166.9240 XXZZ= -96.1765 YYZZ= -83.7680 XXYZ= 0.0079 YYXZ= 0.1057 ZZXY= 1.5464 N-N= 3.783969146332D+02 E-N=-1.691762539101D+03 KE= 3.982469267394D+02 Exact polarizability: 80.626 0.678 73.325 0.015 -0.040 47.958 Approx polarizability: 92.075 0.646 72.700 0.027 -0.040 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000151 -0.000000613 0.000016179 2 6 -0.000000059 0.000000982 0.000014034 3 6 -0.000000500 0.000000249 0.000022190 4 7 0.000000344 -0.000000000 -0.000367262 5 6 -0.000000155 -0.000000655 -0.000010781 6 8 0.000000220 -0.000000486 0.000008982 7 6 -0.000006728 0.000004638 -0.000932112 8 1 -0.000571326 0.000515654 0.000072232 9 1 0.000574131 -0.000517175 0.000077341 10 1 0.000007100 -0.000002802 0.001137938 11 8 0.000000024 0.000000420 -0.000037824 12 1 -0.000001405 0.000002951 0.000000142 13 1 -0.000000138 -0.000002654 -0.000000087 14 1 -0.000005218 -0.000007187 -0.000000421 15 1 0.000003860 0.000006680 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137938 RMS 0.000278970 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4039974013 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3969146330 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 0.000125 Rot= 1.000000 -0.000034 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014750866 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32481227D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32570 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49153 Alpha occ. eigenvalues -- -0.48227 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08706 0.09788 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18746 0.19702 0.20250 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25291 0.25355 Alpha virt. eigenvalues -- 0.26532 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39912 0.43301 0.44804 0.46433 0.47182 Alpha virt. eigenvalues -- 0.47720 0.49331 0.50014 0.50229 0.50959 Alpha virt. eigenvalues -- 0.53029 0.53045 0.54278 0.54403 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61654 0.62997 0.64002 Alpha virt. eigenvalues -- 0.64195 0.65679 0.66954 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75664 0.76906 0.79793 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93990 0.94077 Alpha virt. eigenvalues -- 0.95910 0.98420 1.01693 1.02973 1.05110 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12050 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18325 1.19971 1.22172 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33354 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44574 1.47651 1.50562 1.51761 1.56388 Alpha virt. eigenvalues -- 1.57232 1.58219 1.59195 1.59978 1.62686 Alpha virt. eigenvalues -- 1.63117 1.64784 1.64833 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75037 1.77184 1.79562 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89208 1.89625 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99038 2.01624 2.02558 2.04944 Alpha virt. eigenvalues -- 2.08535 2.09564 2.11230 2.14310 2.14412 Alpha virt. eigenvalues -- 2.20750 2.26210 2.28288 2.29412 2.30211 Alpha virt. eigenvalues -- 2.30436 2.35766 2.36178 2.40415 2.40752 Alpha virt. eigenvalues -- 2.43212 2.46505 2.48217 2.49566 2.50475 Alpha virt. eigenvalues -- 2.52169 2.56090 2.56835 2.57706 2.61297 Alpha virt. eigenvalues -- 2.65836 2.66311 2.68931 2.70462 2.72334 Alpha virt. eigenvalues -- 2.78485 2.80513 2.80672 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91118 2.94535 2.95292 2.97300 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03624 3.03901 3.04531 3.05678 Alpha virt. eigenvalues -- 3.10666 3.12880 3.14588 3.15116 3.18503 Alpha virt. eigenvalues -- 3.23291 3.23457 3.24658 3.27194 3.29189 Alpha virt. eigenvalues -- 3.29777 3.30310 3.31881 3.32117 3.33629 Alpha virt. eigenvalues -- 3.37078 3.39052 3.41915 3.42561 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48640 3.50964 3.52377 3.58067 Alpha virt. eigenvalues -- 3.59456 3.59764 3.61994 3.62038 3.67362 Alpha virt. eigenvalues -- 3.69367 3.71521 3.73502 3.86463 3.87429 Alpha virt. eigenvalues -- 3.90369 3.92726 3.93380 3.99181 3.99875 Alpha virt. eigenvalues -- 4.08267 4.13091 4.15430 4.17165 4.21469 Alpha virt. eigenvalues -- 4.25237 4.26115 4.30776 4.31701 4.34119 Alpha virt. eigenvalues -- 4.37594 4.42638 4.47416 4.52555 4.54220 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86544 4.90608 Alpha virt. eigenvalues -- 4.90702 4.91531 5.04587 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33708 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80403 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64078 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53680 22.55753 22.65974 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94784 44.03435 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249636 0.063807 0.003702 -0.090235 0.265941 -0.076417 2 C 0.063807 5.264754 0.265226 -0.116701 0.020111 0.005008 3 C 0.003702 0.265226 4.649388 0.346256 -0.059478 0.001648 4 N -0.090235 -0.116701 0.346256 6.709100 0.309119 -0.113032 5 C 0.265941 0.020111 -0.059478 0.309119 4.659380 0.672310 6 O -0.076417 0.005008 0.001648 -0.113032 0.672310 7.831508 7 C 0.008853 0.002567 -0.051085 0.252414 -0.046156 0.014404 8 H -0.000318 -0.000094 0.004084 -0.033904 -0.006453 0.002075 9 H -0.000332 -0.000114 0.003967 -0.034307 -0.006286 0.002094 10 H -0.000859 0.003833 -0.016162 -0.035261 0.007894 0.000962 11 O 0.006082 -0.079015 0.669572 -0.103825 0.001545 -0.000163 12 H -0.008406 0.377319 -0.013209 0.002480 -0.001126 -0.000049 13 H -0.008413 0.377302 -0.013187 0.002477 -0.001134 -0.000049 14 H 0.375258 -0.008535 -0.000796 0.001775 -0.011566 0.002829 15 H 0.375185 -0.008528 -0.000805 0.001782 -0.011526 0.002839 7 8 9 10 11 12 1 C 0.008853 -0.000318 -0.000332 -0.000859 0.006082 -0.008406 2 C 0.002567 -0.000094 -0.000114 0.003833 -0.079015 0.377319 3 C -0.051085 0.004084 0.003967 -0.016162 0.669572 -0.013209 4 N 0.252414 -0.033904 -0.034307 -0.035261 -0.103825 0.002480 5 C -0.046156 -0.006453 -0.006286 0.007894 0.001545 -0.001126 6 O 0.014404 0.002075 0.002094 0.000962 -0.000163 -0.000049 7 C 4.873111 0.410512 0.410554 0.407290 -0.010205 -0.000111 8 H 0.410512 0.530691 -0.027268 -0.021864 0.000427 -0.000018 9 H 0.410554 -0.027268 0.529655 -0.020618 0.000395 0.000070 10 H 0.407290 -0.021864 -0.020618 0.489460 0.019582 -0.000077 11 O -0.010205 0.000427 0.000395 0.019582 7.841558 0.002945 12 H -0.000111 -0.000018 0.000070 -0.000077 0.002945 0.528135 13 H -0.000104 0.000069 -0.000018 -0.000079 0.002936 -0.013924 14 H -0.000083 0.000113 -0.000069 0.000028 -0.000059 0.000928 15 H -0.000089 -0.000068 0.000114 0.000029 -0.000058 -0.007737 13 14 15 1 C -0.008413 0.375258 0.375185 2 C 0.377302 -0.008535 -0.008528 3 C -0.013187 -0.000796 -0.000805 4 N 0.002477 0.001775 0.001782 5 C -0.001134 -0.011566 -0.011526 6 O -0.000049 0.002829 0.002839 7 C -0.000104 -0.000083 -0.000089 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000069 0.000114 10 H -0.000079 0.000028 0.000029 11 O 0.002936 -0.000059 -0.000058 12 H -0.013924 0.000928 -0.007737 13 H 0.528159 -0.007739 0.000929 14 H -0.007739 0.530229 -0.014438 15 H 0.000929 -0.014438 0.530269 Mulliken charges: 1 1 C -0.163483 2 C -0.166940 3 C 0.210880 4 N -0.098138 5 C 0.207426 6 O -0.345966 7 C -0.271872 8 H 0.142019 9 H 0.142163 10 H 0.165842 11 O -0.351716 12 H 0.132781 13 H 0.132776 14 H 0.132125 15 H 0.132102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100745 2 C 0.098617 3 C 0.210880 4 N -0.098138 5 C 0.207426 6 O -0.345966 7 C 0.178152 11 O -0.351716 APT charges: 1 1 C -0.056493 2 C -0.049934 3 C 1.123803 4 N -0.938546 5 C 1.115229 6 O -0.798203 7 C 0.266904 8 H 0.000122 9 H 0.001606 10 H 0.054673 11 O -0.810239 12 H 0.022801 13 H 0.022788 14 H 0.022768 15 H 0.022720 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011005 2 C -0.004345 3 C 1.123803 4 N -0.938546 5 C 1.115229 6 O -0.798203 7 C 0.323305 11 O -0.810239 Electronic spatial extent (au): = 870.7656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6158 Z= 0.0053 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= -0.0201 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6696 XY= -0.0602 XZ= -0.0201 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5800 YYY= 5.8349 ZZZ= -0.0072 XYY= -0.2031 XXY= -8.2210 XXZ= -0.0025 XZZ= 0.7099 YZZ= -1.1974 YYZ= 0.0701 XYZ= -0.0493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5317 YYYY= -469.4462 ZZZZ= -60.1150 XXXY= -3.0639 XXXZ= 0.0029 YYYX= -1.4633 YYYZ= 0.1892 ZZZX= 0.0101 ZZZY= -0.0255 XXYY= -166.9240 XXZZ= -96.1765 YYZZ= -83.7680 XXYZ= -0.0079 YYXZ= -0.1057 ZZXY= 1.5464 N-N= 3.783969146330D+02 E-N=-1.691762539101D+03 KE= 3.982469267394D+02 Exact polarizability: 80.626 0.678 73.325 -0.015 0.040 47.958 Approx polarizability: 92.075 0.646 72.700 -0.027 0.040 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000151 -0.000000613 -0.000016179 2 6 -0.000000059 0.000000982 -0.000014034 3 6 -0.000000500 0.000000249 -0.000022190 4 7 0.000000344 -0.000000000 0.000367262 5 6 -0.000000155 -0.000000655 0.000010781 6 8 0.000000220 -0.000000486 -0.000008982 7 6 -0.000006728 0.000004638 0.000932112 8 1 0.000574131 -0.000517175 -0.000077341 9 1 -0.000571326 0.000515654 -0.000072232 10 1 0.000007100 -0.000002802 -0.001137938 11 8 0.000000024 0.000000420 0.000037824 12 1 -0.000000138 -0.000002654 0.000000087 13 1 -0.000001405 0.000002951 -0.000000142 14 1 0.000003860 0.000006680 0.000000552 15 1 -0.000005218 -0.000007187 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137938 RMS 0.000278970 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 29 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4095656546 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4024854975 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000098 0.000064 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014750449 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32385331D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.29D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.20D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.02D-12 3.46D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.86D-14 2.92D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.44D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24143 -19.24111 -14.49575 -10.41034 -10.40887 Alpha occ. eigenvalues -- -10.32574 -10.31582 -10.31545 -1.18340 -1.16139 Alpha occ. eigenvalues -- -1.06963 -0.93092 -0.82045 -0.80128 -0.72739 Alpha occ. eigenvalues -- -0.65021 -0.61320 -0.57871 -0.56634 -0.55073 Alpha occ. eigenvalues -- -0.53022 -0.51865 -0.51047 -0.50064 -0.49206 Alpha occ. eigenvalues -- -0.48192 -0.44118 -0.37999 -0.36696 -0.35157 Alpha virt. eigenvalues -- 0.04869 0.08706 0.09794 0.12874 0.14752 Alpha virt. eigenvalues -- 0.16107 0.18205 0.18750 0.19686 0.20250 Alpha virt. eigenvalues -- 0.21863 0.22555 0.23690 0.25313 0.25333 Alpha virt. eigenvalues -- 0.26540 0.28996 0.32274 0.32783 0.35134 Alpha virt. eigenvalues -- 0.36502 0.37355 0.37836 0.39368 0.39854 Alpha virt. eigenvalues -- 0.39900 0.43296 0.44817 0.46443 0.47181 Alpha virt. eigenvalues -- 0.47711 0.49312 0.50026 0.50167 0.50994 Alpha virt. eigenvalues -- 0.52981 0.53031 0.54300 0.54400 0.57242 Alpha virt. eigenvalues -- 0.58381 0.60543 0.61615 0.63022 0.64002 Alpha virt. eigenvalues -- 0.64214 0.65665 0.66990 0.68991 0.74380 Alpha virt. eigenvalues -- 0.75692 0.76896 0.79801 0.81142 0.82868 Alpha virt. eigenvalues -- 0.86066 0.88369 0.90052 0.93986 0.94084 Alpha virt. eigenvalues -- 0.95894 0.98408 1.01674 1.02962 1.05124 Alpha virt. eigenvalues -- 1.06162 1.06820 1.09305 1.11565 1.12054 Alpha virt. eigenvalues -- 1.12221 1.13742 1.18347 1.19990 1.22161 Alpha virt. eigenvalues -- 1.27713 1.29327 1.33322 1.38897 1.41992 Alpha virt. eigenvalues -- 1.44567 1.47662 1.50545 1.51746 1.56410 Alpha virt. eigenvalues -- 1.57239 1.58228 1.59198 1.60058 1.62679 Alpha virt. eigenvalues -- 1.63120 1.64748 1.64792 1.67416 1.70994 Alpha virt. eigenvalues -- 1.73199 1.74428 1.75027 1.77215 1.79550 Alpha virt. eigenvalues -- 1.83777 1.84662 1.89248 1.89643 1.92083 Alpha virt. eigenvalues -- 1.95399 1.99040 2.01726 2.02461 2.04930 Alpha virt. eigenvalues -- 2.08534 2.09557 2.11181 2.14273 2.14434 Alpha virt. eigenvalues -- 2.20648 2.26166 2.28214 2.29482 2.30188 Alpha virt. eigenvalues -- 2.30499 2.35720 2.36167 2.40468 2.40561 Alpha virt. eigenvalues -- 2.43228 2.46574 2.48159 2.49589 2.50898 Alpha virt. eigenvalues -- 2.52199 2.55926 2.56896 2.57470 2.61252 Alpha virt. eigenvalues -- 2.65962 2.66112 2.69143 2.70485 2.72384 Alpha virt. eigenvalues -- 2.78461 2.80495 2.80686 2.88164 2.89759 Alpha virt. eigenvalues -- 2.91195 2.94507 2.95339 2.97290 2.97814 Alpha virt. eigenvalues -- 3.00348 3.03600 3.03890 3.04499 3.05668 Alpha virt. eigenvalues -- 3.10680 3.12888 3.14559 3.15129 3.18491 Alpha virt. eigenvalues -- 3.23206 3.23360 3.24620 3.27158 3.29154 Alpha virt. eigenvalues -- 3.29758 3.30297 3.31884 3.32055 3.33607 Alpha virt. eigenvalues -- 3.36823 3.39030 3.41952 3.42578 3.43064 Alpha virt. eigenvalues -- 3.46950 3.48667 3.50974 3.52430 3.58183 Alpha virt. eigenvalues -- 3.59456 3.59753 3.61976 3.62024 3.67268 Alpha virt. eigenvalues -- 3.69459 3.71508 3.73465 3.86498 3.87468 Alpha virt. eigenvalues -- 3.90332 3.92706 3.93342 3.99194 3.99881 Alpha virt. eigenvalues -- 4.08234 4.12994 4.15426 4.17148 4.21347 Alpha virt. eigenvalues -- 4.25941 4.26089 4.30663 4.31705 4.33918 Alpha virt. eigenvalues -- 4.37533 4.42605 4.47195 4.52396 4.54260 Alpha virt. eigenvalues -- 4.63305 4.67413 4.82320 4.86596 4.90601 Alpha virt. eigenvalues -- 4.90846 4.91509 5.04598 5.05988 5.16456 Alpha virt. eigenvalues -- 5.19754 5.23376 5.25219 5.33703 5.33851 Alpha virt. eigenvalues -- 5.34801 5.38570 5.41383 5.64655 5.70534 Alpha virt. eigenvalues -- 5.74392 5.78357 5.80446 5.81684 5.95205 Alpha virt. eigenvalues -- 6.12356 6.26618 6.27704 6.45242 6.45955 Alpha virt. eigenvalues -- 6.49129 6.56446 6.63448 6.64080 6.81777 Alpha virt. eigenvalues -- 6.89146 6.91028 6.98694 7.12337 7.16912 Alpha virt. eigenvalues -- 7.19552 7.20562 22.53676 22.55675 22.65973 Alpha virt. eigenvalues -- 23.29649 23.65221 32.94749 44.03438 44.04064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249630 0.064264 0.003383 -0.090400 0.266219 -0.076523 2 C 0.064264 5.263439 0.266365 -0.116492 0.019708 0.005042 3 C 0.003383 0.266365 4.648522 0.346148 -0.059280 0.001630 4 N -0.090400 -0.116492 0.346148 6.707065 0.309183 -0.112826 5 C 0.266219 0.019708 -0.059280 0.309183 4.659222 0.672211 6 O -0.076523 0.005042 0.001630 -0.112826 0.672211 7.831478 7 C 0.008919 0.002483 -0.050984 0.253120 -0.046412 0.014402 8 H -0.000330 -0.000090 0.003951 -0.033841 -0.006353 0.002099 9 H -0.000330 -0.000090 0.003951 -0.033841 -0.006353 0.002099 10 H -0.000851 0.003825 -0.016078 -0.035409 0.007913 0.000966 11 O 0.006086 -0.078989 0.669460 -0.103765 0.001538 -0.000163 12 H -0.008445 0.377424 -0.013226 0.002477 -0.001115 -0.000050 13 H -0.008445 0.377424 -0.013226 0.002477 -0.001115 -0.000050 14 H 0.375232 -0.008551 -0.000790 0.001778 -0.011545 0.002836 15 H 0.375232 -0.008551 -0.000790 0.001778 -0.011545 0.002836 7 8 9 10 11 12 1 C 0.008919 -0.000330 -0.000330 -0.000851 0.006086 -0.008445 2 C 0.002483 -0.000090 -0.000090 0.003825 -0.078989 0.377424 3 C -0.050984 0.003951 0.003951 -0.016078 0.669460 -0.013226 4 N 0.253120 -0.033841 -0.033841 -0.035409 -0.103765 0.002477 5 C -0.046412 -0.006353 -0.006353 0.007913 0.001538 -0.001115 6 O 0.014402 0.002099 0.002099 0.000966 -0.000163 -0.000050 7 C 4.873875 0.410514 0.410514 0.407041 -0.010332 -0.000107 8 H 0.410514 0.530341 -0.028082 -0.020944 0.000422 -0.000018 9 H 0.410514 -0.028082 0.530341 -0.020944 0.000422 0.000068 10 H 0.407041 -0.020944 -0.020944 0.489024 0.019644 -0.000078 11 O -0.010332 0.000422 0.000422 0.019644 7.841686 0.002944 12 H -0.000107 -0.000018 0.000068 -0.000078 0.002944 0.528123 13 H -0.000107 0.000068 -0.000018 -0.000078 0.002944 -0.013979 14 H -0.000087 0.000113 -0.000069 0.000028 -0.000058 0.000932 15 H -0.000087 -0.000069 0.000113 0.000028 -0.000058 -0.007737 13 14 15 1 C -0.008445 0.375232 0.375232 2 C 0.377424 -0.008551 -0.008551 3 C -0.013226 -0.000790 -0.000790 4 N 0.002477 0.001778 0.001778 5 C -0.001115 -0.011545 -0.011545 6 O -0.000050 0.002836 0.002836 7 C -0.000107 -0.000087 -0.000087 8 H 0.000068 0.000113 -0.000069 9 H -0.000018 -0.000069 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002944 -0.000058 -0.000058 12 H -0.013979 0.000932 -0.007737 13 H 0.528123 -0.007737 0.000932 14 H -0.007737 0.530258 -0.014451 15 H 0.000932 -0.014451 0.530258 Mulliken charges: 1 1 C -0.163640 2 C -0.167212 3 C 0.210963 4 N -0.097452 5 C 0.207726 6 O -0.345986 7 C -0.272753 8 H 0.142217 9 H 0.142217 10 H 0.165910 11 O -0.351782 12 H 0.132786 13 H 0.132786 14 H 0.132110 15 H 0.132110 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100579 2 C 0.098361 3 C 0.210963 4 N -0.097452 5 C 0.207726 6 O -0.345986 7 C 0.177592 11 O -0.351782 APT charges: 1 1 C -0.056600 2 C -0.049879 3 C 1.124346 4 N -0.938539 5 C 1.115128 6 O -0.797863 7 C 0.266754 8 H 0.000547 9 H 0.000547 10 H 0.055147 11 O -0.810495 12 H 0.022733 13 H 0.022733 14 H 0.022721 15 H 0.022721 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011157 2 C -0.004413 3 C 1.124346 4 N -0.938539 5 C 1.115128 6 O -0.797863 7 C 0.322994 11 O -0.810495 Electronic spatial extent (au): = 870.8042 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0194 Y= -1.6129 Z= -0.0000 Tot= 1.6131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2678 YY= -38.8441 ZZ= -44.0898 XY= -0.0391 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5339 YY= 9.8898 ZZ= 4.6441 XY= -0.0391 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5703 YYY= 5.8805 ZZZ= 0.0000 XYY= -0.1378 XXY= -8.1885 XXZ= 0.0000 XZZ= 0.7065 YZZ= -1.2434 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.4985 YYYY= -469.2849 ZZZZ= -60.1219 XXXY= -3.0761 XXXZ= -0.0000 YYYX= -1.2551 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.8472 XXZZ= -96.1717 YYZZ= -83.8846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5294 N-N= 3.784024854975D+02 E-N=-1.691770826070D+03 KE= 3.982470739611D+02 Exact polarizability: 80.638 0.715 73.350 0.000 -0.000 47.944 Approx polarizability: 92.102 0.690 72.718 0.000 -0.000 57.774 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038368 0.000003982 0.000000000 2 6 -0.000052387 0.000023581 -0.000000000 3 6 -0.000289078 -0.000721331 -0.000000000 4 7 0.001074993 0.001109551 -0.000000000 5 6 0.000144853 -0.000393985 0.000000000 6 8 -0.000283165 0.000068584 -0.000000000 7 6 0.000622974 0.000415090 -0.000000000 8 1 -0.000621525 -0.000599693 0.000623396 9 1 -0.000621525 -0.000599693 -0.000623396 10 1 0.000144062 0.000355210 0.000000000 11 8 -0.000216152 0.000175247 0.000000000 12 1 0.000028212 0.000064026 -0.000048675 13 1 0.000028212 0.000064026 0.000048675 14 1 0.000001079 0.000017702 0.000009674 15 1 0.000001079 0.000017702 -0.000009674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109551 RMS 0.000374927 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3984840265 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3913986147 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.35D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000098 -0.000064 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014750469 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32578937D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.11D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.15D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.56D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.05D-12 3.56D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.89D-14 3.01D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24150 -19.24080 -14.49536 -10.41037 -10.40864 Alpha occ. eigenvalues -- -10.32565 -10.31589 -10.31548 -1.18316 -1.16125 Alpha occ. eigenvalues -- -1.06920 -0.93106 -0.82035 -0.80128 -0.72677 Alpha occ. eigenvalues -- -0.64979 -0.61335 -0.57859 -0.56597 -0.55188 Alpha occ. eigenvalues -- -0.53010 -0.51869 -0.51029 -0.50041 -0.49093 Alpha occ. eigenvalues -- -0.48270 -0.44120 -0.37998 -0.36682 -0.35140 Alpha virt. eigenvalues -- 0.04883 0.08706 0.09783 0.12868 0.14750 Alpha virt. eigenvalues -- 0.16100 0.18159 0.18744 0.19722 0.20248 Alpha virt. eigenvalues -- 0.21850 0.22559 0.23715 0.25271 0.25377 Alpha virt. eigenvalues -- 0.26522 0.29024 0.32260 0.32800 0.35070 Alpha virt. eigenvalues -- 0.36496 0.37343 0.37869 0.39353 0.39843 Alpha virt. eigenvalues -- 0.39923 0.43306 0.44792 0.46424 0.47183 Alpha virt. eigenvalues -- 0.47730 0.49351 0.50011 0.50282 0.50924 Alpha virt. eigenvalues -- 0.53046 0.53093 0.54257 0.54405 0.57210 Alpha virt. eigenvalues -- 0.58406 0.60550 0.61694 0.62974 0.64005 Alpha virt. eigenvalues -- 0.64175 0.65693 0.66921 0.69003 0.74387 Alpha virt. eigenvalues -- 0.75637 0.76916 0.79780 0.81170 0.82868 Alpha virt. eigenvalues -- 0.86106 0.88365 0.90028 0.93999 0.94065 Alpha virt. eigenvalues -- 0.95925 0.98436 1.01708 1.02984 1.05096 Alpha virt. eigenvalues -- 1.06160 1.06813 1.09315 1.11537 1.12048 Alpha virt. eigenvalues -- 1.12291 1.13726 1.18304 1.19950 1.22185 Alpha virt. eigenvalues -- 1.27722 1.29322 1.33387 1.38923 1.41991 Alpha virt. eigenvalues -- 1.44582 1.47640 1.50578 1.51779 1.56374 Alpha virt. eigenvalues -- 1.57212 1.58204 1.59196 1.59911 1.62675 Alpha virt. eigenvalues -- 1.63116 1.64796 1.64901 1.67436 1.71132 Alpha virt. eigenvalues -- 1.73225 1.74408 1.75045 1.77151 1.79575 Alpha virt. eigenvalues -- 1.83760 1.84654 1.89168 1.89607 1.92077 Alpha virt. eigenvalues -- 1.95434 1.99038 2.01537 2.02645 2.04957 Alpha virt. eigenvalues -- 2.08534 2.09571 2.11290 2.14333 2.14394 Alpha virt. eigenvalues -- 2.20849 2.26264 2.28363 2.29337 2.30235 Alpha virt. eigenvalues -- 2.30378 2.35886 2.36128 2.40506 2.40824 Alpha virt. eigenvalues -- 2.43172 2.46416 2.48290 2.49506 2.50098 Alpha virt. eigenvalues -- 2.52142 2.56238 2.56795 2.57913 2.61342 Alpha virt. eigenvalues -- 2.65796 2.66398 2.68732 2.70439 2.72284 Alpha virt. eigenvalues -- 2.78511 2.80583 2.80605 2.88140 2.89753 Alpha virt. eigenvalues -- 2.91050 2.94571 2.95237 2.97307 2.97806 Alpha virt. eigenvalues -- 3.00370 3.03656 3.03903 3.04567 3.05688 Alpha virt. eigenvalues -- 3.10653 3.12880 3.14627 3.15106 3.18489 Alpha virt. eigenvalues -- 3.23324 3.23600 3.24694 3.27234 3.29220 Alpha virt. eigenvalues -- 3.29799 3.30323 3.31879 3.32177 3.33658 Alpha virt. eigenvalues -- 3.37327 3.39074 3.41905 3.42511 3.42959 Alpha virt. eigenvalues -- 3.46960 3.48613 3.50954 3.52324 3.57955 Alpha virt. eigenvalues -- 3.59457 3.59772 3.62008 3.62051 3.67466 Alpha virt. eigenvalues -- 3.69270 3.71530 3.73544 3.86423 3.87394 Alpha virt. eigenvalues -- 3.90406 3.92747 3.93420 3.99167 3.99871 Alpha virt. eigenvalues -- 4.08299 4.13182 4.15433 4.17186 4.21589 Alpha virt. eigenvalues -- 4.24636 4.26092 4.30871 4.31701 4.34291 Alpha virt. eigenvalues -- 4.37657 4.42669 4.47635 4.52720 4.54192 Alpha virt. eigenvalues -- 4.63301 4.67383 4.82406 4.86492 4.90550 Alpha virt. eigenvalues -- 4.90620 4.91553 5.04576 5.06226 5.16399 Alpha virt. eigenvalues -- 5.19935 5.23344 5.25225 5.33716 5.33823 Alpha virt. eigenvalues -- 5.34795 5.38584 5.41332 5.64675 5.70476 Alpha virt. eigenvalues -- 5.74382 5.78317 5.80364 5.81586 5.95269 Alpha virt. eigenvalues -- 6.12370 6.26635 6.27635 6.45215 6.45971 Alpha virt. eigenvalues -- 6.49139 6.56428 6.63454 6.64078 6.81820 Alpha virt. eigenvalues -- 6.89147 6.91039 6.98558 7.12333 7.16806 Alpha virt. eigenvalues -- 7.19531 7.20576 22.53684 22.55835 22.65974 Alpha virt. eigenvalues -- 23.29262 23.65087 32.94819 44.03431 44.04087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249615 0.063363 0.004018 -0.090067 0.265674 -0.076310 2 C 0.063363 5.266042 0.264101 -0.116904 0.020505 0.004975 3 C 0.004018 0.264101 4.650257 0.346362 -0.059675 0.001666 4 N -0.090067 -0.116904 0.346362 6.711150 0.309051 -0.113239 5 C 0.265674 0.020505 -0.059675 0.309051 4.659532 0.672406 6 O -0.076310 0.004975 0.001666 -0.113239 0.672406 7.831540 7 C 0.008788 0.002648 -0.051191 0.251698 -0.045891 0.014407 8 H -0.000321 -0.000118 0.004102 -0.034367 -0.006388 0.002071 9 H -0.000321 -0.000118 0.004102 -0.034367 -0.006388 0.002071 10 H -0.000866 0.003841 -0.016247 -0.035120 0.007874 0.000958 11 O 0.006077 -0.079038 0.669678 -0.103886 0.001551 -0.000164 12 H -0.008375 0.377197 -0.013170 0.002479 -0.001145 -0.000049 13 H -0.008375 0.377197 -0.013170 0.002479 -0.001145 -0.000049 14 H 0.375212 -0.008512 -0.000812 0.001778 -0.011547 0.002832 15 H 0.375212 -0.008512 -0.000812 0.001778 -0.011547 0.002832 7 8 9 10 11 12 1 C 0.008788 -0.000321 -0.000321 -0.000866 0.006077 -0.008375 2 C 0.002648 -0.000118 -0.000118 0.003841 -0.079038 0.377197 3 C -0.051191 0.004102 0.004102 -0.016247 0.669678 -0.013170 4 N 0.251698 -0.034367 -0.034367 -0.035120 -0.103886 0.002479 5 C -0.045891 -0.006388 -0.006388 0.007874 0.001551 -0.001145 6 O 0.014407 0.002071 0.002071 0.000958 -0.000164 -0.000049 7 C 4.872336 0.410539 0.410539 0.407569 -0.010075 -0.000109 8 H 0.410539 0.530020 -0.026462 -0.021533 0.000400 -0.000018 9 H 0.410539 -0.026462 0.530020 -0.021533 0.000400 0.000070 10 H 0.407569 -0.021533 -0.021533 0.489867 0.019520 -0.000078 11 O -0.010075 0.000400 0.000400 0.019520 7.841432 0.002937 12 H -0.000109 -0.000018 0.000070 -0.000078 0.002937 0.528171 13 H -0.000109 0.000070 -0.000018 -0.000078 0.002937 -0.013869 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000058 0.000926 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000058 -0.007739 13 14 15 1 C -0.008375 0.375212 0.375212 2 C 0.377197 -0.008512 -0.008512 3 C -0.013170 -0.000812 -0.000812 4 N 0.002479 0.001778 0.001778 5 C -0.001145 -0.011547 -0.011547 6 O -0.000049 0.002832 0.002832 7 C -0.000109 -0.000086 -0.000086 8 H 0.000070 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002937 -0.000058 -0.000058 12 H -0.013869 0.000926 -0.007739 13 H 0.528171 -0.007739 0.000926 14 H -0.007739 0.530241 -0.014426 15 H 0.000926 -0.014426 0.530241 Mulliken charges: 1 1 C -0.163323 2 C -0.166667 3 C 0.210793 4 N -0.098826 5 C 0.207130 6 O -0.345947 7 C -0.270977 8 H 0.141960 9 H 0.141960 10 H 0.165772 11 O -0.351653 12 H 0.132771 13 H 0.132771 14 H 0.132118 15 H 0.132118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100912 2 C 0.098876 3 C 0.210793 4 N -0.098826 5 C 0.207130 6 O -0.345947 7 C 0.178715 11 O -0.351653 APT charges: 1 1 C -0.056385 2 C -0.049991 3 C 1.123267 4 N -0.938548 5 C 1.115331 6 O -0.798540 7 C 0.267052 8 H 0.001193 9 H 0.001193 10 H 0.054170 11 O -0.809988 12 H 0.022856 13 H 0.022856 14 H 0.022767 15 H 0.022767 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010851 2 C -0.004279 3 C 1.123267 4 N -0.938548 5 C 1.115331 6 O -0.798540 7 C 0.323608 11 O -0.809988 Electronic spatial extent (au): = 870.7269 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0338 Y= -1.6187 Z= 0.0000 Tot= 1.6190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3007 YY= -38.8679 ZZ= -44.0420 XY= -0.0812 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5638 YY= 9.8690 ZZ= 4.6949 XY= -0.0812 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5900 YYY= 5.7896 ZZZ= -0.0000 XYY= -0.2677 XXY= -8.2530 XXZ= -0.0000 XZZ= 0.7133 YZZ= -1.1521 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5645 YYYY= -469.6061 ZZZZ= -60.1078 XXXY= -3.0524 XXXZ= 0.0000 YYYX= -1.6695 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9990 XXZZ= -96.1818 YYZZ= -83.6536 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5633 N-N= 3.783913986147D+02 E-N=-1.691754356371D+03 KE= 3.982467978772D+02 Exact polarizability: 80.613 0.642 73.299 -0.000 0.000 47.972 Approx polarizability: 92.048 0.602 72.682 -0.000 0.000 57.831 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038835 -0.000005283 -0.000000000 2 6 0.000052321 -0.000022101 0.000000000 3 6 0.000286054 0.000719948 0.000000000 4 7 -0.001071176 -0.001111575 0.000000000 5 6 -0.000145061 0.000393622 -0.000000000 6 8 0.000283878 -0.000069783 0.000000000 7 6 -0.000608826 -0.000403956 0.000000000 8 1 0.000616173 0.000595044 -0.000629300 9 1 0.000616173 0.000595044 0.000629300 10 1 -0.000142117 -0.000353649 -0.000000000 11 8 0.000215758 -0.000173451 -0.000000000 12 1 -0.000029731 -0.000063724 0.000048888 13 1 -0.000029731 -0.000063724 -0.000048888 14 1 -0.000002439 -0.000018206 -0.000009526 15 1 -0.000002439 -0.000018206 0.000009526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111575 RMS 0.000373577 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 30 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4037806336 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3966978877 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000010 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014743681 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32464275D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.57D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.07D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.12D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.29D-10 4.55D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.30D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 338 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24197 -19.24045 -14.49555 -10.41038 -10.40872 Alpha occ. eigenvalues -- -10.32570 -10.31585 -10.31547 -1.18342 -1.16119 Alpha occ. eigenvalues -- -1.06939 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57872 -0.56611 -0.55129 Alpha occ. eigenvalues -- -0.53018 -0.51874 -0.51043 -0.50041 -0.49153 Alpha occ. eigenvalues -- -0.48230 -0.44113 -0.38004 -0.36690 -0.35145 Alpha virt. eigenvalues -- 0.04875 0.08707 0.09789 0.12875 0.14750 Alpha virt. eigenvalues -- 0.16105 0.18183 0.18738 0.19702 0.20254 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23701 0.25301 0.25343 Alpha virt. eigenvalues -- 0.26529 0.29018 0.32274 0.32779 0.35109 Alpha virt. eigenvalues -- 0.36514 0.37355 0.37858 0.39342 0.39845 Alpha virt. eigenvalues -- 0.39890 0.43303 0.44820 0.46428 0.47182 Alpha virt. eigenvalues -- 0.47713 0.49351 0.50002 0.50226 0.50961 Alpha virt. eigenvalues -- 0.53032 0.53040 0.54280 0.54407 0.57229 Alpha virt. eigenvalues -- 0.58373 0.60592 0.61619 0.63010 0.63999 Alpha virt. eigenvalues -- 0.64184 0.65685 0.66948 0.68999 0.74378 Alpha virt. eigenvalues -- 0.75665 0.76902 0.79793 0.81145 0.82896 Alpha virt. eigenvalues -- 0.86094 0.88361 0.90052 0.94000 0.94048 Alpha virt. eigenvalues -- 0.95913 0.98430 1.01684 1.02961 1.05110 Alpha virt. eigenvalues -- 1.06166 1.06822 1.09310 1.11551 1.12027 Alpha virt. eigenvalues -- 1.12274 1.13720 1.18337 1.19984 1.22175 Alpha virt. eigenvalues -- 1.27723 1.29313 1.33359 1.38898 1.42035 Alpha virt. eigenvalues -- 1.44557 1.47651 1.50566 1.51726 1.56397 Alpha virt. eigenvalues -- 1.57256 1.58193 1.59193 1.59971 1.62696 Alpha virt. eigenvalues -- 1.63112 1.64817 1.64826 1.67425 1.71006 Alpha virt. eigenvalues -- 1.73247 1.74394 1.75036 1.77231 1.79556 Alpha virt. eigenvalues -- 1.83767 1.84650 1.89205 1.89613 1.92081 Alpha virt. eigenvalues -- 1.95415 1.99039 2.01638 2.02582 2.04945 Alpha virt. eigenvalues -- 2.08529 2.09564 2.11249 2.14261 2.14417 Alpha virt. eigenvalues -- 2.20709 2.26221 2.28313 2.29391 2.30213 Alpha virt. eigenvalues -- 2.30442 2.35805 2.36150 2.40503 2.40644 Alpha virt. eigenvalues -- 2.43254 2.46500 2.48212 2.49556 2.50452 Alpha virt. eigenvalues -- 2.52173 2.56103 2.56878 2.57691 2.61301 Alpha virt. eigenvalues -- 2.65870 2.66258 2.68939 2.70472 2.72331 Alpha virt. eigenvalues -- 2.78502 2.80520 2.80642 2.88158 2.89788 Alpha virt. eigenvalues -- 2.91136 2.94518 2.95297 2.97278 2.97806 Alpha virt. eigenvalues -- 3.00324 3.03573 3.03897 3.04532 3.05684 Alpha virt. eigenvalues -- 3.10678 3.12887 3.14600 3.15141 3.18502 Alpha virt. eigenvalues -- 3.23258 3.23463 3.24688 3.27178 3.29176 Alpha virt. eigenvalues -- 3.29784 3.30302 3.31858 3.32118 3.33625 Alpha virt. eigenvalues -- 3.37091 3.39060 3.41933 3.42542 3.43033 Alpha virt. eigenvalues -- 3.46946 3.48656 3.50993 3.52329 3.58079 Alpha virt. eigenvalues -- 3.59440 3.59782 3.61987 3.62035 3.67331 Alpha virt. eigenvalues -- 3.69362 3.71629 3.73447 3.86470 3.87430 Alpha virt. eigenvalues -- 3.90291 3.92722 3.93427 3.99186 3.99879 Alpha virt. eigenvalues -- 4.08269 4.13100 4.15428 4.17135 4.21350 Alpha virt. eigenvalues -- 4.25271 4.26160 4.30760 4.31704 4.34109 Alpha virt. eigenvalues -- 4.37728 4.42667 4.47396 4.52603 4.54175 Alpha virt. eigenvalues -- 4.63271 4.67405 4.82362 4.86634 4.90547 Alpha virt. eigenvalues -- 4.90599 4.91599 5.04592 5.06181 5.16386 Alpha virt. eigenvalues -- 5.19857 5.23342 5.25241 5.33698 5.33831 Alpha virt. eigenvalues -- 5.34797 5.38570 5.41359 5.64669 5.70494 Alpha virt. eigenvalues -- 5.74369 5.78290 5.80466 5.81646 5.95241 Alpha virt. eigenvalues -- 6.12375 6.26390 6.27901 6.45146 6.45964 Alpha virt. eigenvalues -- 6.49132 6.56496 6.63452 6.64085 6.81789 Alpha virt. eigenvalues -- 6.89140 6.91036 6.98632 7.12325 7.16891 Alpha virt. eigenvalues -- 7.19417 7.20666 22.53681 22.55759 22.65979 Alpha virt. eigenvalues -- 23.29462 23.65133 32.94786 44.03472 44.04042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248320 0.064042 0.003451 -0.089786 0.265453 -0.076555 2 C 0.064042 5.265352 0.266062 -0.117121 0.020121 0.005024 3 C 0.003451 0.266062 4.649448 0.345805 -0.059438 0.001660 4 N -0.089786 -0.117121 0.345805 6.709132 0.309463 -0.113317 5 C 0.265453 0.020121 -0.059438 0.309463 4.659398 0.671388 6 O -0.076555 0.005024 0.001660 -0.113317 0.671388 7.836591 7 C 0.008810 0.002646 -0.051100 0.252470 -0.046116 0.014393 8 H -0.000320 -0.000115 0.004027 -0.034079 -0.006363 0.002097 9 H -0.000320 -0.000115 0.004027 -0.034079 -0.006363 0.002097 10 H -0.000837 0.003816 -0.016233 -0.035322 0.007922 0.000971 11 O 0.006060 -0.078800 0.670361 -0.103578 0.001544 -0.000163 12 H -0.008378 0.377257 -0.013264 0.002501 -0.001137 -0.000049 13 H -0.008378 0.377257 -0.013264 0.002501 -0.001137 -0.000049 14 H 0.375281 -0.008563 -0.000793 0.001755 -0.011488 0.002830 15 H 0.375281 -0.008563 -0.000793 0.001755 -0.011488 0.002830 7 8 9 10 11 12 1 C 0.008810 -0.000320 -0.000320 -0.000837 0.006060 -0.008378 2 C 0.002646 -0.000115 -0.000115 0.003816 -0.078800 0.377257 3 C -0.051100 0.004027 0.004027 -0.016233 0.670361 -0.013264 4 N 0.252470 -0.034079 -0.034079 -0.035322 -0.103578 0.002501 5 C -0.046116 -0.006363 -0.006363 0.007922 0.001544 -0.001137 6 O 0.014393 0.002097 0.002097 0.000971 -0.000163 -0.000049 7 C 4.872687 0.410543 0.410543 0.407348 -0.010085 -0.000109 8 H 0.410543 0.530045 -0.027184 -0.021313 0.000405 -0.000018 9 H 0.410543 -0.027184 0.530045 -0.021313 0.000405 0.000069 10 H 0.407348 -0.021313 -0.021313 0.489975 0.019498 -0.000078 11 O -0.010085 0.000405 0.000405 0.019498 7.836541 0.002943 12 H -0.000109 -0.000018 0.000069 -0.000078 0.002943 0.528296 13 H -0.000109 0.000069 -0.000018 -0.000078 0.002943 -0.013933 14 H -0.000085 0.000113 -0.000069 0.000028 -0.000058 0.000929 15 H -0.000085 -0.000069 0.000113 0.000028 -0.000058 -0.007738 13 14 15 1 C -0.008378 0.375281 0.375281 2 C 0.377257 -0.008563 -0.008563 3 C -0.013264 -0.000793 -0.000793 4 N 0.002501 0.001755 0.001755 5 C -0.001137 -0.011488 -0.011488 6 O -0.000049 0.002830 0.002830 7 C -0.000109 -0.000085 -0.000085 8 H 0.000069 0.000113 -0.000069 9 H -0.000018 -0.000069 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002943 -0.000058 -0.000058 12 H -0.013933 0.000929 -0.007738 13 H 0.528296 -0.007738 0.000929 14 H -0.007738 0.530108 -0.014433 15 H 0.000929 -0.014433 0.530108 Mulliken charges: 1 1 C -0.162123 2 C -0.168299 3 C 0.210044 4 N -0.098100 5 C 0.208243 6 O -0.349747 7 C -0.271752 8 H 0.142160 9 H 0.142160 10 H 0.165587 11 O -0.347955 12 H 0.132710 13 H 0.132710 14 H 0.132181 15 H 0.132181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102240 2 C 0.097121 3 C 0.210044 4 N -0.098100 5 C 0.208243 6 O -0.349747 7 C 0.178155 11 O -0.347955 APT charges: 1 1 C -0.056164 2 C -0.050230 3 C 1.126820 4 N -0.938561 5 C 1.112022 6 O -0.797550 7 C 0.267141 8 H 0.000896 9 H 0.000896 10 H 0.054485 11 O -0.810826 12 H 0.022554 13 H 0.022554 14 H 0.022982 15 H 0.022982 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010201 2 C -0.005122 3 C 1.126820 4 N -0.938561 5 C 1.112022 6 O -0.797550 7 C 0.323418 11 O -0.810826 Electronic spatial extent (au): = 870.7652 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0710 Y= -1.6159 Z= 0.0000 Tot= 1.6174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2845 YY= -38.8559 ZZ= -44.0653 XY= -0.0867 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5493 YY= 9.8793 ZZ= 4.6699 XY= -0.0867 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9235 YYY= 5.8340 ZZZ= 0.0000 XYY= -0.2023 XXY= -8.2214 XXZ= 0.0000 XZZ= 0.6709 YZZ= -1.1962 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5289 YYYY= -469.4438 ZZZZ= -60.1134 XXXY= -3.1628 XXXZ= 0.0000 YYYX= -1.5884 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -166.9253 XXZZ= -96.1764 YYZZ= -83.7657 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5190 N-N= 3.783966978877D+02 E-N=-1.691762155873D+03 KE= 3.982470082182D+02 Exact polarizability: 80.625 0.674 73.325 0.000 -0.000 47.958 Approx polarizability: 92.073 0.645 72.701 -0.000 -0.000 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000380394 -0.000246946 -0.000000000 2 6 -0.000377036 0.000237522 0.000000000 3 6 0.004122981 -0.002068638 0.000000000 4 7 -0.000619894 0.000019456 0.000000000 5 6 0.004130950 0.002067962 -0.000000000 6 8 -0.003605724 -0.001569398 0.000000000 7 6 0.000181350 -0.000032758 -0.000000000 8 1 0.000016525 0.000036609 -0.000009862 9 1 0.000016525 0.000036609 0.000009862 10 1 0.000008944 -0.000046390 -0.000000000 11 8 -0.003613086 0.001564755 -0.000000000 12 1 0.000029593 -0.000044784 0.000007806 13 1 0.000029593 -0.000044784 -0.000007806 14 1 0.000029837 0.000045392 0.000008589 15 1 0.000029837 0.000045392 -0.000008589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130950 RMS 0.001286053 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4049713816 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3978886112 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000010 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014743675 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32501058D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.64D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.18D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.22D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.31D-10 4.59D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.81D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 3.21D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24146 -19.24096 -14.49555 -10.41032 -10.40879 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31546 -1.18337 -1.16126 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80127 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57862 -0.56618 -0.55132 Alpha occ. eigenvalues -- -0.53017 -0.51863 -0.51034 -0.50059 -0.49149 Alpha occ. eigenvalues -- -0.48234 -0.44123 -0.37994 -0.36687 -0.35151 Alpha virt. eigenvalues -- 0.04877 0.08705 0.09788 0.12868 0.14752 Alpha virt. eigenvalues -- 0.16102 0.18184 0.18756 0.19706 0.20245 Alpha virt. eigenvalues -- 0.21856 0.22557 0.23706 0.25283 0.25365 Alpha virt. eigenvalues -- 0.26532 0.29002 0.32260 0.32804 0.35095 Alpha virt. eigenvalues -- 0.36484 0.37344 0.37845 0.39380 0.39851 Alpha virt. eigenvalues -- 0.39933 0.43298 0.44788 0.46439 0.47182 Alpha virt. eigenvalues -- 0.47727 0.49312 0.50035 0.50224 0.50957 Alpha virt. eigenvalues -- 0.53034 0.53045 0.54278 0.54398 0.57223 Alpha virt. eigenvalues -- 0.58413 0.60500 0.61690 0.62988 0.64008 Alpha virt. eigenvalues -- 0.64206 0.65674 0.66961 0.68995 0.74390 Alpha virt. eigenvalues -- 0.75665 0.76910 0.79789 0.81165 0.82842 Alpha virt. eigenvalues -- 0.86078 0.88372 0.90027 0.93985 0.94101 Alpha virt. eigenvalues -- 0.95908 0.98414 1.01702 1.02986 1.05109 Alpha virt. eigenvalues -- 1.06155 1.06812 1.09310 1.11550 1.12071 Alpha virt. eigenvalues -- 1.12244 1.13750 1.18317 1.19956 1.22171 Alpha virt. eigenvalues -- 1.27712 1.29336 1.33350 1.38923 1.41948 Alpha virt. eigenvalues -- 1.44593 1.47649 1.50560 1.51801 1.56386 Alpha virt. eigenvalues -- 1.57203 1.58243 1.59201 1.59975 1.62658 Alpha virt. eigenvalues -- 1.63120 1.64762 1.64823 1.67425 1.71121 Alpha virt. eigenvalues -- 1.73177 1.74444 1.75036 1.77138 1.79570 Alpha virt. eigenvalues -- 1.83770 1.84667 1.89212 1.89637 1.92079 Alpha virt. eigenvalues -- 1.95418 1.99037 2.01628 2.02523 2.04943 Alpha virt. eigenvalues -- 2.08541 2.09563 2.11225 2.14345 2.14409 Alpha virt. eigenvalues -- 2.20789 2.26208 2.28263 2.29428 2.30211 Alpha virt. eigenvalues -- 2.30437 2.35804 2.36143 2.40564 2.40647 Alpha virt. eigenvalues -- 2.43155 2.46511 2.48240 2.49575 2.50498 Alpha virt. eigenvalues -- 2.52165 2.56096 2.56799 2.57654 2.61293 Alpha virt. eigenvalues -- 2.65904 2.66253 2.68922 2.70452 2.72337 Alpha virt. eigenvalues -- 2.78471 2.80558 2.80641 2.88146 2.89723 Alpha virt. eigenvalues -- 2.91105 2.94562 2.95285 2.97315 2.97814 Alpha virt. eigenvalues -- 3.00393 3.03689 3.03895 3.04529 3.05672 Alpha virt. eigenvalues -- 3.10657 3.12881 3.14588 3.15095 3.18486 Alpha virt. eigenvalues -- 3.23323 3.23448 3.24625 3.27211 3.29202 Alpha virt. eigenvalues -- 3.29770 3.30320 3.31907 3.32113 3.33637 Alpha virt. eigenvalues -- 3.37065 3.39044 3.41924 3.42536 3.42983 Alpha virt. eigenvalues -- 3.46960 3.48625 3.50935 3.52423 3.58064 Alpha virt. eigenvalues -- 3.59476 3.59743 3.61999 3.62042 3.67398 Alpha virt. eigenvalues -- 3.69369 3.71412 3.73559 3.86456 3.87427 Alpha virt. eigenvalues -- 3.90443 3.92729 3.93341 3.99175 3.99873 Alpha virt. eigenvalues -- 4.08266 4.13082 4.15432 4.17194 4.21569 Alpha virt. eigenvalues -- 4.25319 4.26026 4.30787 4.31702 4.34111 Alpha virt. eigenvalues -- 4.37479 4.42612 4.47441 4.52501 4.54273 Alpha virt. eigenvalues -- 4.63348 4.67390 4.82368 4.86455 4.90611 Alpha virt. eigenvalues -- 4.90802 4.91528 5.04582 5.06034 5.16476 Alpha virt. eigenvalues -- 5.19829 5.23370 5.25211 5.33722 5.33844 Alpha virt. eigenvalues -- 5.34799 5.38582 5.41362 5.64658 5.70511 Alpha virt. eigenvalues -- 5.74372 5.78392 5.80345 5.81661 5.95232 Alpha virt. eigenvalues -- 6.12360 6.26348 6.27959 6.45224 6.45963 Alpha virt. eigenvalues -- 6.49136 6.56462 6.63453 6.64083 6.81784 Alpha virt. eigenvalues -- 6.89147 6.91030 6.98647 7.12339 7.16806 Alpha virt. eigenvalues -- 7.19567 7.20602 22.53678 22.55770 22.65971 Alpha virt. eigenvalues -- 23.29431 23.65161 32.94780 44.03341 44.04174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250947 0.063568 0.003947 -0.090683 0.266440 -0.076271 2 C 0.063568 5.264161 0.264400 -0.116283 0.020093 0.004992 3 C 0.003947 0.264400 4.649375 0.346704 -0.059512 0.001636 4 N -0.090683 -0.116283 0.346704 6.709076 0.308765 -0.112743 5 C 0.266440 0.020093 -0.059512 0.308765 4.659411 0.673226 6 O -0.076271 0.004992 0.001636 -0.112743 0.673226 7.826369 7 C 0.008896 0.002483 -0.051067 0.252359 -0.046190 0.014414 8 H -0.000331 -0.000093 0.004024 -0.034129 -0.006377 0.002073 9 H -0.000331 -0.000093 0.004024 -0.034129 -0.006377 0.002073 10 H -0.000880 0.003851 -0.016091 -0.035205 0.007866 0.000952 11 O 0.006103 -0.079223 0.668778 -0.104069 0.001546 -0.000163 12 H -0.008441 0.377363 -0.013132 0.002455 -0.001122 -0.000049 13 H -0.008441 0.377363 -0.013132 0.002455 -0.001122 -0.000049 14 H 0.375161 -0.008499 -0.000808 0.001801 -0.011604 0.002837 15 H 0.375161 -0.008499 -0.000808 0.001801 -0.011604 0.002837 7 8 9 10 11 12 1 C 0.008896 -0.000331 -0.000331 -0.000880 0.006103 -0.008441 2 C 0.002483 -0.000093 -0.000093 0.003851 -0.079223 0.377363 3 C -0.051067 0.004024 0.004024 -0.016091 0.668778 -0.013132 4 N 0.252359 -0.034129 -0.034129 -0.035205 -0.104069 0.002455 5 C -0.046190 -0.006377 -0.006377 0.007866 0.001546 -0.001122 6 O 0.014414 0.002073 0.002073 0.000952 -0.000163 -0.000049 7 C 4.873464 0.410525 0.410525 0.407251 -0.010327 -0.000106 8 H 0.410525 0.530299 -0.027351 -0.021163 0.000418 -0.000018 9 H 0.410525 -0.027351 0.530299 -0.021163 0.000418 0.000069 10 H 0.407251 -0.021163 -0.021163 0.488932 0.019668 -0.000078 11 O -0.010327 0.000418 0.000418 0.019668 7.846520 0.002939 12 H -0.000106 -0.000018 0.000069 -0.000078 0.002939 0.527999 13 H -0.000106 0.000069 -0.000018 -0.000078 0.002939 -0.013915 14 H -0.000088 0.000113 -0.000068 0.000029 -0.000058 0.000929 15 H -0.000088 -0.000068 0.000113 0.000029 -0.000058 -0.007738 13 14 15 1 C -0.008441 0.375161 0.375161 2 C 0.377363 -0.008499 -0.008499 3 C -0.013132 -0.000808 -0.000808 4 N 0.002455 0.001801 0.001801 5 C -0.001122 -0.011604 -0.011604 6 O -0.000049 0.002837 0.002837 7 C -0.000106 -0.000088 -0.000088 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000029 0.000029 11 O 0.002939 -0.000058 -0.000058 12 H -0.013915 0.000929 -0.007738 13 H 0.527999 -0.007738 0.000929 14 H -0.007738 0.530392 -0.014444 15 H 0.000929 -0.014444 0.530392 Mulliken charges: 1 1 C -0.164844 2 C -0.165584 3 C 0.211664 4 N -0.098177 5 C 0.206562 6 O -0.342134 7 C -0.271944 8 H 0.142010 9 H 0.142010 10 H 0.166082 11 O -0.355428 12 H 0.132847 13 H 0.132847 14 H 0.132045 15 H 0.132045 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099247 2 C 0.100110 3 C 0.211664 4 N -0.098177 5 C 0.206562 6 O -0.342134 7 C 0.178157 11 O -0.355428 APT charges: 1 1 C -0.056829 2 C -0.049645 3 C 1.120802 4 N -0.938530 5 C 1.118449 6 O -0.798857 7 C 0.266711 8 H 0.000822 9 H 0.000822 10 H 0.054829 11 O -0.809657 12 H 0.023034 13 H 0.023034 14 H 0.022507 15 H 0.022507 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011816 2 C -0.003576 3 C 1.120802 4 N -0.938530 5 C 1.118449 6 O -0.798857 7 C 0.323184 11 O -0.809657 Electronic spatial extent (au): = 870.7653 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0178 Y= -1.6157 Z= -0.0000 Tot= 1.6158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2837 YY= -38.8561 ZZ= -44.0663 XY= -0.0336 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5484 YY= 9.8793 ZZ= 4.6691 XY= -0.0336 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2368 YYY= 5.8368 ZZZ= -0.0000 XYY= -0.2036 XXY= -8.2200 XXZ= -0.0000 XZZ= 0.7492 YZZ= -1.1986 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5325 YYYY= -469.4464 ZZZZ= -60.1156 XXXY= -2.9657 XXXZ= -0.0000 YYYX= -1.3374 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.9212 XXZZ= -96.1767 YYZZ= -83.7703 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5744 N-N= 3.783978886112D+02 E-N=-1.691764685719D+03 KE= 3.982472217992D+02 Exact polarizability: 80.626 0.682 73.323 -0.000 0.000 47.957 Approx polarizability: 92.076 0.647 72.698 0.000 0.000 57.801 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379140 0.000241061 0.000000000 2 6 0.000377608 -0.000240115 -0.000000000 3 6 -0.004061887 0.002045025 -0.000000000 4 7 0.000620430 -0.000015256 -0.000000000 5 6 -0.004193994 -0.002093601 0.000000000 6 8 0.003674271 0.001595797 -0.000000000 7 6 -0.000180025 0.000031922 0.000000000 8 1 -0.000015011 -0.000037040 0.000009903 9 1 -0.000015011 -0.000037040 -0.000009903 10 1 -0.000007709 0.000047357 0.000000000 11 8 0.003546816 -0.001536705 0.000000000 12 1 -0.000031155 0.000045142 -0.000007575 13 1 -0.000031155 0.000045142 0.000007575 14 1 -0.000031158 -0.000045845 -0.000008421 15 1 -0.000031158 -0.000045845 0.000008421 ------------------------------------------------------------------- Cartesian Forces: Max 0.004193994 RMS 0.001286518 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 31 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4610772685 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4539944555 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.39D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000003 -0.000005 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014741884 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32259621D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.71D+01 3.97D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.09D+00 5.59D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.02D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.42D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 7.98D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.20D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.28D-10 4.51D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.01D-12 3.52D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.85D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.43D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24158 -19.24105 -14.49490 -10.41003 -10.40843 Alpha occ. eigenvalues -- -10.32547 -10.31559 -10.31520 -1.18415 -1.16287 Alpha occ. eigenvalues -- -1.06926 -0.93048 -0.81992 -0.80087 -0.72671 Alpha occ. eigenvalues -- -0.64954 -0.61304 -0.57868 -0.56630 -0.55105 Alpha occ. eigenvalues -- -0.53024 -0.51905 -0.51074 -0.50039 -0.49144 Alpha occ. eigenvalues -- -0.48263 -0.44154 -0.38026 -0.36685 -0.35140 Alpha virt. eigenvalues -- 0.04954 0.08765 0.09802 0.12881 0.14756 Alpha virt. eigenvalues -- 0.16118 0.18191 0.18757 0.19719 0.20257 Alpha virt. eigenvalues -- 0.21865 0.22581 0.23713 0.25300 0.25358 Alpha virt. eigenvalues -- 0.26536 0.29016 0.32273 0.32795 0.35108 Alpha virt. eigenvalues -- 0.36499 0.37358 0.37850 0.39361 0.39822 Alpha virt. eigenvalues -- 0.39900 0.43281 0.44828 0.46442 0.47200 Alpha virt. eigenvalues -- 0.47736 0.49325 0.50015 0.50241 0.50973 Alpha virt. eigenvalues -- 0.53014 0.53050 0.54283 0.54426 0.57242 Alpha virt. eigenvalues -- 0.58414 0.60626 0.61779 0.63012 0.64007 Alpha virt. eigenvalues -- 0.64207 0.65694 0.66977 0.69002 0.74405 Alpha virt. eigenvalues -- 0.75689 0.76938 0.79808 0.81259 0.82911 Alpha virt. eigenvalues -- 0.86079 0.88383 0.90052 0.94011 0.94134 Alpha virt. eigenvalues -- 0.95934 0.98431 1.01702 1.03009 1.05083 Alpha virt. eigenvalues -- 1.06191 1.06825 1.09320 1.11549 1.12029 Alpha virt. eigenvalues -- 1.12272 1.13763 1.18351 1.19948 1.22198 Alpha virt. eigenvalues -- 1.27758 1.29394 1.33389 1.38954 1.41968 Alpha virt. eigenvalues -- 1.44534 1.47610 1.50588 1.51708 1.56402 Alpha virt. eigenvalues -- 1.57231 1.58206 1.59212 1.59968 1.62676 Alpha virt. eigenvalues -- 1.63156 1.64758 1.64838 1.67447 1.71037 Alpha virt. eigenvalues -- 1.73191 1.74427 1.75080 1.77163 1.79599 Alpha virt. eigenvalues -- 1.83763 1.84682 1.89271 1.89662 1.92095 Alpha virt. eigenvalues -- 1.95420 1.99010 2.01633 2.02591 2.04978 Alpha virt. eigenvalues -- 2.08573 2.09589 2.11242 2.14311 2.14407 Alpha virt. eigenvalues -- 2.20763 2.26225 2.28268 2.29434 2.30226 Alpha virt. eigenvalues -- 2.30402 2.35821 2.36338 2.40552 2.40627 Alpha virt. eigenvalues -- 2.43277 2.46566 2.48245 2.49654 2.50448 Alpha virt. eigenvalues -- 2.52148 2.56115 2.56837 2.57681 2.61340 Alpha virt. eigenvalues -- 2.65915 2.66281 2.68933 2.70478 2.72310 Alpha virt. eigenvalues -- 2.78543 2.80595 2.80632 2.88131 2.89803 Alpha virt. eigenvalues -- 2.91164 2.94541 2.95291 2.97307 2.97850 Alpha virt. eigenvalues -- 3.00393 3.03723 3.03899 3.04549 3.05639 Alpha virt. eigenvalues -- 3.10720 3.12886 3.14626 3.15185 3.18511 Alpha virt. eigenvalues -- 3.23328 3.23518 3.24677 3.27209 3.29184 Alpha virt. eigenvalues -- 3.29831 3.30323 3.31930 3.32165 3.33608 Alpha virt. eigenvalues -- 3.37109 3.39059 3.41956 3.42594 3.43069 Alpha virt. eigenvalues -- 3.46943 3.48722 3.50991 3.52369 3.58100 Alpha virt. eigenvalues -- 3.59617 3.59780 3.61893 3.62040 3.67409 Alpha virt. eigenvalues -- 3.69325 3.71567 3.73521 3.86493 3.87492 Alpha virt. eigenvalues -- 3.90375 3.92861 3.93395 3.99203 3.99838 Alpha virt. eigenvalues -- 4.08217 4.13099 4.15413 4.17190 4.21283 Alpha virt. eigenvalues -- 4.25285 4.25747 4.30800 4.31618 4.34127 Alpha virt. eigenvalues -- 4.37306 4.42542 4.47449 4.52862 4.54234 Alpha virt. eigenvalues -- 4.63655 4.67322 4.82479 4.86493 4.90545 Alpha virt. eigenvalues -- 4.90619 4.91368 5.04615 5.06011 5.16385 Alpha virt. eigenvalues -- 5.19866 5.23320 5.25226 5.33695 5.33875 Alpha virt. eigenvalues -- 5.34869 5.38738 5.41411 5.64825 5.70707 Alpha virt. eigenvalues -- 5.74786 5.78404 5.80402 5.82034 5.95477 Alpha virt. eigenvalues -- 6.12672 6.27206 6.28338 6.46006 6.46119 Alpha virt. eigenvalues -- 6.49187 6.57009 6.63672 6.64211 6.82359 Alpha virt. eigenvalues -- 6.89137 6.91018 6.99138 7.12401 7.17034 Alpha virt. eigenvalues -- 7.19858 7.20895 22.53561 22.55706 22.65924 Alpha virt. eigenvalues -- 23.29946 23.65244 32.94727 44.03631 44.04234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249622 0.064690 0.003363 -0.091056 0.266929 -0.076326 2 C 0.064690 5.264468 0.266224 -0.117257 0.019667 0.004978 3 C 0.003363 0.266224 4.648215 0.346596 -0.058943 0.001646 4 N -0.091056 -0.117257 0.346596 6.711424 0.309603 -0.112892 5 C 0.266929 0.019667 -0.058943 0.309603 4.658048 0.673406 6 O -0.076326 0.004978 0.001646 -0.112892 0.673406 7.826866 7 C 0.008888 0.002625 -0.051017 0.252017 -0.046118 0.014375 8 H -0.000313 -0.000117 0.004015 -0.034212 -0.006374 0.002090 9 H -0.000313 -0.000117 0.004015 -0.034212 -0.006374 0.002090 10 H -0.000871 0.003854 -0.016199 -0.035290 0.007866 0.000951 11 O 0.006032 -0.078807 0.670500 -0.103715 0.001552 -0.000163 12 H -0.008397 0.377228 -0.013246 0.002494 -0.001119 -0.000049 13 H -0.008397 0.377228 -0.013246 0.002494 -0.001119 -0.000049 14 H 0.375157 -0.008533 -0.000783 0.001799 -0.011606 0.002847 15 H 0.375157 -0.008533 -0.000783 0.001799 -0.011606 0.002847 7 8 9 10 11 12 1 C 0.008888 -0.000313 -0.000313 -0.000871 0.006032 -0.008397 2 C 0.002625 -0.000117 -0.000117 0.003854 -0.078807 0.377228 3 C -0.051017 0.004015 0.004015 -0.016199 0.670500 -0.013246 4 N 0.252017 -0.034212 -0.034212 -0.035290 -0.103715 0.002494 5 C -0.046118 -0.006374 -0.006374 0.007866 0.001552 -0.001119 6 O 0.014375 0.002090 0.002090 0.000951 -0.000163 -0.000049 7 C 4.872814 0.410632 0.410632 0.407392 -0.010136 -0.000109 8 H 0.410632 0.530537 -0.027368 -0.021245 0.000405 -0.000018 9 H 0.410632 -0.027368 0.530537 -0.021245 0.000405 0.000070 10 H 0.407392 -0.021245 -0.021245 0.489815 0.019552 -0.000079 11 O -0.010136 0.000405 0.000405 0.019552 7.836931 0.002950 12 H -0.000109 -0.000018 0.000070 -0.000079 0.002950 0.528470 13 H -0.000109 0.000070 -0.000018 -0.000079 0.002950 -0.013942 14 H -0.000089 0.000113 -0.000069 0.000029 -0.000058 0.000923 15 H -0.000089 -0.000069 0.000113 0.000029 -0.000058 -0.007745 13 14 15 1 C -0.008397 0.375157 0.375157 2 C 0.377228 -0.008533 -0.008533 3 C -0.013246 -0.000783 -0.000783 4 N 0.002494 0.001799 0.001799 5 C -0.001119 -0.011606 -0.011606 6 O -0.000049 0.002847 0.002847 7 C -0.000109 -0.000089 -0.000089 8 H 0.000070 0.000113 -0.000069 9 H -0.000018 -0.000069 0.000113 10 H -0.000079 0.000029 0.000029 11 O 0.002950 -0.000058 -0.000058 12 H -0.013942 0.000923 -0.007745 13 H 0.528470 -0.007745 0.000923 14 H -0.007745 0.530562 -0.014456 15 H 0.000923 -0.014456 0.530562 Mulliken charges: 1 1 C -0.164164 2 C -0.167598 3 C 0.209647 4 N -0.099592 5 C 0.206187 6 O -0.342617 7 C -0.271706 8 H 0.141853 9 H 0.141853 10 H 0.165521 11 O -0.348341 12 H 0.132570 13 H 0.132570 14 H 0.131908 15 H 0.131908 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099653 2 C 0.097543 3 C 0.209647 4 N -0.099592 5 C 0.206187 6 O -0.342617 7 C 0.177521 11 O -0.348341 APT charges: 1 1 C -0.056616 2 C -0.050010 3 C 1.126587 4 N -0.939938 5 C 1.118073 6 O -0.799064 7 C 0.267137 8 H 0.000499 9 H 0.000499 10 H 0.054374 11 O -0.811094 12 H 0.022409 13 H 0.022409 14 H 0.022368 15 H 0.022368 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011880 2 C -0.005193 3 C 1.126587 4 N -0.939938 5 C 1.118073 6 O -0.799064 7 C 0.322509 11 O -0.811094 Electronic spatial extent (au): = 870.6191 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0272 Y= -1.6070 Z= -0.0000 Tot= 1.6073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1905 YY= -38.9088 ZZ= -44.0631 XY= -0.0607 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4697 YY= 9.8120 ZZ= 4.6577 XY= -0.0607 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5855 YYY= 5.8526 ZZZ= -0.0000 XYY= -0.2036 XXY= -8.1813 XXZ= -0.0000 XZZ= 0.7090 YZZ= -1.1880 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -658.7217 YYYY= -469.9671 ZZZZ= -60.1212 XXXY= -3.0653 XXXZ= -0.0000 YYYX= -1.4667 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9126 XXZZ= -96.0886 YYZZ= -83.8247 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5440 N-N= 3.784539944555D+02 E-N=-1.691890536077D+03 KE= 3.982609562438D+02 Exact polarizability: 80.514 0.679 73.329 -0.000 0.000 47.957 Approx polarizability: 91.905 0.647 72.685 -0.000 0.000 57.799 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265722 0.000302715 0.000000000 2 6 -0.000269188 0.000309238 -0.000000000 3 6 0.004756035 -0.001934432 -0.000000000 4 7 -0.000020456 0.000228242 -0.000000000 5 6 -0.004683153 -0.001899870 0.000000000 6 8 0.003779835 0.001568865 -0.000000000 7 6 0.000055257 -0.000238467 0.000000000 8 1 -0.000050380 0.000082310 -0.000023695 9 1 -0.000050380 0.000082310 0.000023695 10 1 0.000055681 0.000096519 0.000000000 11 8 -0.003837006 0.001587090 0.000000000 12 1 0.000038363 -0.000046211 0.000018546 13 1 0.000038363 -0.000046211 -0.000018546 14 1 -0.000039347 -0.000046050 -0.000018366 15 1 -0.000039347 -0.000046050 0.000018366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756035 RMS 0.001385513 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3476927077 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3406099998 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.33D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000003 0.000005 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014742116 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32704680D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.73D+01 4.01D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.18D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.82D-01 8.34D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.45D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.20D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.13D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.31D-10 4.62D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.06D-12 3.50D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.90D-14 2.96D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.47D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24135 -19.24085 -14.49620 -10.41067 -10.40907 Alpha occ. eigenvalues -- -10.32591 -10.31611 -10.31573 -1.18243 -1.15978 Alpha occ. eigenvalues -- -1.06955 -0.93150 -0.82088 -0.80169 -0.72745 Alpha occ. eigenvalues -- -0.65046 -0.61352 -0.57863 -0.56602 -0.55156 Alpha occ. eigenvalues -- -0.53009 -0.51831 -0.51001 -0.50064 -0.49158 Alpha occ. eigenvalues -- -0.48202 -0.44082 -0.37971 -0.36693 -0.35156 Alpha virt. eigenvalues -- 0.04798 0.08647 0.09775 0.12862 0.14746 Alpha virt. eigenvalues -- 0.16089 0.18176 0.18736 0.19690 0.20242 Alpha virt. eigenvalues -- 0.21848 0.22533 0.23693 0.25284 0.25350 Alpha virt. eigenvalues -- 0.26525 0.29004 0.32262 0.32789 0.35096 Alpha virt. eigenvalues -- 0.36499 0.37338 0.37857 0.39361 0.39874 Alpha virt. eigenvalues -- 0.39922 0.43319 0.44779 0.46425 0.47164 Alpha virt. eigenvalues -- 0.47705 0.49339 0.50021 0.50209 0.50945 Alpha virt. eigenvalues -- 0.53023 0.53063 0.54274 0.54379 0.57210 Alpha virt. eigenvalues -- 0.58372 0.60463 0.61536 0.62983 0.64000 Alpha virt. eigenvalues -- 0.64182 0.65664 0.66932 0.68992 0.74361 Alpha virt. eigenvalues -- 0.75641 0.76875 0.79775 0.81053 0.82825 Alpha virt. eigenvalues -- 0.86093 0.88351 0.90027 0.93975 0.94014 Alpha virt. eigenvalues -- 0.95887 0.98413 1.01683 1.02937 1.05136 Alpha virt. eigenvalues -- 1.06131 1.06808 1.09300 1.11550 1.12070 Alpha virt. eigenvalues -- 1.12246 1.13707 1.18304 1.19992 1.22148 Alpha virt. eigenvalues -- 1.27676 1.29256 1.33321 1.38867 1.42015 Alpha virt. eigenvalues -- 1.44616 1.47691 1.50537 1.51818 1.56382 Alpha virt. eigenvalues -- 1.57228 1.58230 1.59182 1.59978 1.62681 Alpha virt. eigenvalues -- 1.63075 1.64803 1.64830 1.67403 1.71090 Alpha virt. eigenvalues -- 1.73232 1.74413 1.74992 1.77206 1.79526 Alpha virt. eigenvalues -- 1.83774 1.84635 1.89146 1.89589 1.92064 Alpha virt. eigenvalues -- 1.95414 1.99068 2.01633 2.02513 2.04908 Alpha virt. eigenvalues -- 2.08497 2.09539 2.11231 2.14294 2.14419 Alpha virt. eigenvalues -- 2.20734 2.26205 2.28309 2.29389 2.30198 Alpha virt. eigenvalues -- 2.30472 2.35787 2.35963 2.40515 2.40664 Alpha virt. eigenvalues -- 2.43123 2.46443 2.48206 2.49480 2.50501 Alpha virt. eigenvalues -- 2.52191 2.56083 2.56841 2.57664 2.61254 Alpha virt. eigenvalues -- 2.65859 2.66230 2.68928 2.70446 2.72358 Alpha virt. eigenvalues -- 2.78429 2.80484 2.80652 2.88172 2.89708 Alpha virt. eigenvalues -- 2.91077 2.94538 2.95292 2.97285 2.97770 Alpha virt. eigenvalues -- 3.00325 3.03539 3.03893 3.04515 3.05719 Alpha virt. eigenvalues -- 3.10614 3.12883 3.14562 3.15051 3.18477 Alpha virt. eigenvalues -- 3.23253 3.23393 3.24636 3.27180 3.29193 Alpha virt. eigenvalues -- 3.29721 3.30300 3.31835 3.32068 3.33654 Alpha virt. eigenvalues -- 3.37047 3.39045 3.41899 3.42483 3.42949 Alpha virt. eigenvalues -- 3.46965 3.48557 3.50925 3.52394 3.58048 Alpha virt. eigenvalues -- 3.59296 3.59744 3.61948 3.62183 3.67321 Alpha virt. eigenvalues -- 3.69406 3.71474 3.73486 3.86413 3.87386 Alpha virt. eigenvalues -- 3.90362 3.92589 3.93368 3.99159 3.99915 Alpha virt. eigenvalues -- 4.08317 4.13082 4.15448 4.17142 4.21656 Alpha virt. eigenvalues -- 4.25305 4.26433 4.30750 4.31788 4.34093 Alpha virt. eigenvalues -- 4.37885 4.42733 4.47382 4.52255 4.54225 Alpha virt. eigenvalues -- 4.62953 4.67474 4.82251 4.86594 4.90677 Alpha virt. eigenvalues -- 4.90781 4.91695 5.04560 5.06205 5.16474 Alpha virt. eigenvalues -- 5.19821 5.23400 5.25218 5.33724 5.33801 Alpha virt. eigenvalues -- 5.34726 5.38419 5.41306 5.64506 5.70302 Alpha virt. eigenvalues -- 5.73991 5.78268 5.80407 5.81238 5.95002 Alpha virt. eigenvalues -- 6.12058 6.26052 6.27001 6.44347 6.45920 Alpha virt. eigenvalues -- 6.49081 6.55855 6.63246 6.63945 6.81242 Alpha virt. eigenvalues -- 6.89152 6.91045 6.98111 7.12263 7.16680 Alpha virt. eigenvalues -- 7.19231 7.20251 22.53800 22.55823 22.66024 Alpha virt. eigenvalues -- 23.28955 23.65044 32.94839 44.03243 44.03922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249654 0.062916 0.004039 -0.089414 0.264957 -0.076501 2 C 0.062916 5.265050 0.264235 -0.116150 0.020552 0.005038 3 C 0.004039 0.264235 4.650616 0.345915 -0.060014 0.001651 4 N -0.089414 -0.116150 0.345915 6.706782 0.308627 -0.113168 5 C 0.264957 0.020552 -0.060014 0.308627 4.660767 0.671208 6 O -0.076501 0.005038 0.001651 -0.113168 0.671208 7.836096 7 C 0.008818 0.002504 -0.051150 0.252812 -0.046188 0.014432 8 H -0.000338 -0.000091 0.004037 -0.033996 -0.006367 0.002079 9 H -0.000338 -0.000091 0.004037 -0.033996 -0.006367 0.002079 10 H -0.000846 0.003813 -0.016127 -0.035236 0.007921 0.000973 11 O 0.006131 -0.079217 0.668639 -0.103932 0.001537 -0.000163 12 H -0.008422 0.377391 -0.013150 0.002463 -0.001141 -0.000050 13 H -0.008422 0.377391 -0.013150 0.002463 -0.001141 -0.000050 14 H 0.375284 -0.008529 -0.000818 0.001757 -0.011485 0.002821 15 H 0.375284 -0.008529 -0.000818 0.001757 -0.011485 0.002821 7 8 9 10 11 12 1 C 0.008818 -0.000338 -0.000338 -0.000846 0.006131 -0.008422 2 C 0.002504 -0.000091 -0.000091 0.003813 -0.079217 0.377391 3 C -0.051150 0.004037 0.004037 -0.016127 0.668639 -0.013150 4 N 0.252812 -0.033996 -0.033996 -0.035236 -0.103932 0.002463 5 C -0.046188 -0.006367 -0.006367 0.007921 0.001537 -0.001141 6 O 0.014432 0.002079 0.002079 0.000973 -0.000163 -0.000050 7 C 4.873334 0.410437 0.410437 0.407208 -0.010275 -0.000106 8 H 0.410437 0.529809 -0.027168 -0.021231 0.000417 -0.000018 9 H 0.410437 -0.027168 0.529809 -0.021231 0.000417 0.000069 10 H 0.407208 -0.021231 -0.021231 0.489093 0.019613 -0.000077 11 O -0.010275 0.000417 0.000417 0.019613 7.846128 0.002932 12 H -0.000106 -0.000018 0.000069 -0.000077 0.002932 0.527825 13 H -0.000106 0.000069 -0.000018 -0.000077 0.002932 -0.013906 14 H -0.000084 0.000113 -0.000068 0.000028 -0.000059 0.000934 15 H -0.000084 -0.000068 0.000113 0.000028 -0.000059 -0.007730 13 14 15 1 C -0.008422 0.375284 0.375284 2 C 0.377391 -0.008529 -0.008529 3 C -0.013150 -0.000818 -0.000818 4 N 0.002463 0.001757 0.001757 5 C -0.001141 -0.011485 -0.011485 6 O -0.000050 0.002821 0.002821 7 C -0.000106 -0.000084 -0.000084 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000077 0.000028 0.000028 11 O 0.002932 -0.000059 -0.000059 12 H -0.013906 0.000934 -0.007730 13 H 0.527825 -0.007730 0.000934 14 H -0.007730 0.529938 -0.014420 15 H 0.000934 -0.014420 0.529938 Mulliken charges: 1 1 C -0.162802 2 C -0.166284 3 C 0.212058 4 N -0.096685 5 C 0.208620 6 O -0.349265 7 C -0.271990 8 H 0.142315 9 H 0.142315 10 H 0.166148 11 O -0.355040 12 H 0.132987 13 H 0.132987 14 H 0.132319 15 H 0.132319 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101836 2 C 0.099689 3 C 0.212058 4 N -0.096685 5 C 0.208620 6 O -0.349265 7 C 0.178789 11 O -0.355040 APT charges: 1 1 C -0.056377 2 C -0.049866 3 C 1.121038 4 N -0.937154 5 C 1.112401 6 O -0.797343 7 C 0.266715 8 H 0.001217 9 H 0.001217 10 H 0.054940 11 O -0.809388 12 H 0.023180 13 H 0.023180 14 H 0.023120 15 H 0.023120 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010136 2 C -0.003506 3 C 1.121038 4 N -0.937154 5 C 1.112401 6 O -0.797343 7 C 0.324089 11 O -0.809388 Electronic spatial extent (au): = 870.9113 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0260 Y= -1.6245 Z= 0.0000 Tot= 1.6247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3776 YY= -38.8033 ZZ= -44.0685 XY= -0.0597 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.6278 YY= 9.9465 ZZ= 4.6813 XY= -0.0597 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5749 YYY= 5.8180 ZZZ= 0.0000 XYY= -0.2023 XXY= -8.2600 XXZ= 0.0000 XZZ= 0.7111 YZZ= -1.2068 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.3381 YYYY= -468.9238 ZZZZ= -60.1079 XXXY= -3.0631 XXXZ= 0.0000 YYYX= -1.4591 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.9338 XXZZ= -96.2643 YYZZ= -83.7114 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5495 N-N= 3.783406099998D+02 E-N=-1.691636339504D+03 KE= 3.982332745079D+02 Exact polarizability: 80.738 0.677 73.319 0.000 0.000 47.958 Approx polarizability: 92.245 0.645 72.714 0.000 -0.000 57.804 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266240 -0.000307233 -0.000000000 2 6 0.000269193 -0.000310657 0.000000000 3 6 -0.004694441 0.001908268 0.000000000 4 7 0.000021026 -0.000224531 0.000000000 5 6 0.004623698 0.001873312 -0.000000000 6 8 -0.003712924 -0.001542764 0.000000000 7 6 -0.000053850 0.000238028 -0.000000000 8 1 0.000051829 -0.000082645 0.000023721 9 1 0.000051829 -0.000082645 -0.000023721 10 1 -0.000054311 -0.000095546 -0.000000000 11 8 0.003768045 -0.001557562 -0.000000000 12 1 -0.000039957 0.000046469 -0.000018379 13 1 -0.000039957 0.000046469 0.000018379 14 1 0.000038031 0.000045519 0.000018554 15 1 0.000038031 0.000045519 -0.000018554 ------------------------------------------------------------------- Cartesian Forces: Max 0.004694441 RMS 0.001365040 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 32 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4711133340 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4640342941 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000021 -0.000086 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014701339 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32449936D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 4.00D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.13D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.19D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.60D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.87D-14 2.96D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24140 -19.24090 -14.49543 -10.41029 -10.40871 Alpha occ. eigenvalues -- -10.32402 -10.31580 -10.31543 -1.18322 -1.16128 Alpha occ. eigenvalues -- -1.06933 -0.93107 -0.82130 -0.80122 -0.72703 Alpha occ. eigenvalues -- -0.65051 -0.61331 -0.57863 -0.56630 -0.55190 Alpha occ. eigenvalues -- -0.53014 -0.51863 -0.51037 -0.50051 -0.49247 Alpha occ. eigenvalues -- -0.48289 -0.44115 -0.37996 -0.36696 -0.35142 Alpha virt. eigenvalues -- 0.04881 0.08726 0.09794 0.12925 0.14754 Alpha virt. eigenvalues -- 0.16121 0.18196 0.18776 0.19765 0.20328 Alpha virt. eigenvalues -- 0.21863 0.22556 0.23713 0.25305 0.25349 Alpha virt. eigenvalues -- 0.26540 0.29012 0.32266 0.32801 0.35104 Alpha virt. eigenvalues -- 0.36507 0.37355 0.37860 0.39378 0.39852 Alpha virt. eigenvalues -- 0.39913 0.43319 0.44813 0.46472 0.47188 Alpha virt. eigenvalues -- 0.47735 0.49348 0.50026 0.50263 0.51029 Alpha virt. eigenvalues -- 0.53043 0.53238 0.54303 0.54406 0.57250 Alpha virt. eigenvalues -- 0.58457 0.60649 0.61728 0.63035 0.64009 Alpha virt. eigenvalues -- 0.64217 0.65735 0.66999 0.69001 0.74386 Alpha virt. eigenvalues -- 0.75654 0.76920 0.79833 0.81155 0.82881 Alpha virt. eigenvalues -- 0.86095 0.88373 0.90046 0.93990 0.94077 Alpha virt. eigenvalues -- 0.95907 0.98426 1.01704 1.02981 1.05114 Alpha virt. eigenvalues -- 1.06165 1.06818 1.09317 1.11553 1.12065 Alpha virt. eigenvalues -- 1.12234 1.13731 1.18326 1.19954 1.22173 Alpha virt. eigenvalues -- 1.27725 1.29329 1.33360 1.38911 1.42001 Alpha virt. eigenvalues -- 1.44573 1.47654 1.50580 1.51785 1.56235 Alpha virt. eigenvalues -- 1.57307 1.58223 1.59201 1.60339 1.62685 Alpha virt. eigenvalues -- 1.63111 1.64806 1.64817 1.67425 1.71097 Alpha virt. eigenvalues -- 1.73239 1.74430 1.75076 1.77217 1.79590 Alpha virt. eigenvalues -- 1.83772 1.84688 1.89208 1.89670 1.92083 Alpha virt. eigenvalues -- 1.95428 1.99060 2.01657 2.02734 2.05045 Alpha virt. eigenvalues -- 2.08607 2.09567 2.11240 2.14376 2.14452 Alpha virt. eigenvalues -- 2.20754 2.26268 2.28331 2.29463 2.30212 Alpha virt. eigenvalues -- 2.30420 2.35865 2.36180 2.40558 2.41040 Alpha virt. eigenvalues -- 2.43246 2.46509 2.48309 2.49580 2.50840 Alpha virt. eigenvalues -- 2.52265 2.56214 2.57086 2.57967 2.61303 Alpha virt. eigenvalues -- 2.66208 2.66561 2.69216 2.70476 2.72379 Alpha virt. eigenvalues -- 2.78516 2.80547 2.81016 2.88158 2.89753 Alpha virt. eigenvalues -- 2.91225 2.94643 2.95375 2.97421 2.97823 Alpha virt. eigenvalues -- 3.00381 3.03723 3.03906 3.04562 3.05683 Alpha virt. eigenvalues -- 3.10771 3.12950 3.14368 3.15130 3.18663 Alpha virt. eigenvalues -- 3.23310 3.23538 3.24706 3.27178 3.29302 Alpha virt. eigenvalues -- 3.29798 3.30348 3.31892 3.32222 3.33670 Alpha virt. eigenvalues -- 3.37310 3.39057 3.42016 3.43017 3.43040 Alpha virt. eigenvalues -- 3.46961 3.48688 3.50986 3.52395 3.58209 Alpha virt. eigenvalues -- 3.59463 3.59944 3.61982 3.62067 3.67403 Alpha virt. eigenvalues -- 3.69626 3.71598 3.73522 3.86488 3.87445 Alpha virt. eigenvalues -- 3.90380 3.92734 3.93397 3.99198 3.99915 Alpha virt. eigenvalues -- 4.08289 4.13200 4.15436 4.17320 4.21587 Alpha virt. eigenvalues -- 4.26119 4.26401 4.30911 4.31731 4.34396 Alpha virt. eigenvalues -- 4.37712 4.42717 4.47716 4.52746 4.55066 Alpha virt. eigenvalues -- 4.63327 4.67401 4.82365 4.86572 4.90629 Alpha virt. eigenvalues -- 4.90758 4.91573 5.04590 5.06216 5.16425 Alpha virt. eigenvalues -- 5.19887 5.23377 5.25232 5.33731 5.33855 Alpha virt. eigenvalues -- 5.34804 5.38579 5.41372 5.64680 5.70514 Alpha virt. eigenvalues -- 5.74395 5.78327 5.80408 5.81651 5.95249 Alpha virt. eigenvalues -- 6.12357 6.26638 6.27681 6.45241 6.45969 Alpha virt. eigenvalues -- 6.49140 6.56447 6.63463 6.64087 6.81808 Alpha virt. eigenvalues -- 6.89151 6.91038 6.98629 7.12339 7.16857 Alpha virt. eigenvalues -- 7.19548 7.20579 22.53739 22.58094 22.65974 Alpha virt. eigenvalues -- 23.29480 23.65156 32.94842 44.03442 44.04080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249111 0.064128 0.003613 -0.090176 0.266152 -0.076370 2 C 0.064128 5.264350 0.265449 -0.116672 0.019949 0.005003 3 C 0.003613 0.265449 4.649278 0.346117 -0.059382 0.001654 4 N -0.090176 -0.116672 0.346117 6.709696 0.309137 -0.113017 5 C 0.266152 0.019949 -0.059382 0.309137 4.659260 0.672167 6 O -0.076370 0.005003 0.001654 -0.113017 0.672167 7.831757 7 C 0.008866 0.002473 -0.051008 0.252680 -0.046173 0.014382 8 H -0.000322 -0.000096 0.004028 -0.034062 -0.006357 0.002096 9 H -0.000322 -0.000096 0.004028 -0.034062 -0.006357 0.002096 10 H -0.000862 0.003869 -0.016114 -0.035325 0.007944 0.000982 11 O 0.006078 -0.079006 0.669629 -0.103821 0.001544 -0.000164 12 H -0.008423 0.377319 -0.013207 0.002480 -0.001123 -0.000049 13 H -0.008423 0.377319 -0.013207 0.002480 -0.001123 -0.000049 14 H 0.375221 -0.008535 -0.000798 0.001777 -0.011554 0.002833 15 H 0.375221 -0.008535 -0.000798 0.001777 -0.011554 0.002833 7 8 9 10 11 12 1 C 0.008866 -0.000322 -0.000322 -0.000862 0.006078 -0.008423 2 C 0.002473 -0.000096 -0.000096 0.003869 -0.079006 0.377319 3 C -0.051008 0.004028 0.004028 -0.016114 0.669629 -0.013207 4 N 0.252680 -0.034062 -0.034062 -0.035325 -0.103821 0.002480 5 C -0.046173 -0.006357 -0.006357 0.007944 0.001544 -0.001123 6 O 0.014382 0.002096 0.002096 0.000982 -0.000164 -0.000049 7 C 4.868340 0.411514 0.411514 0.407828 -0.010312 -0.000107 8 H 0.411514 0.529399 -0.027361 -0.021303 0.000420 -0.000018 9 H 0.411514 -0.027361 0.529399 -0.021303 0.000420 0.000069 10 H 0.407828 -0.021303 -0.021303 0.489450 0.019690 -0.000078 11 O -0.010312 0.000420 0.000420 0.019690 7.841481 0.002941 12 H -0.000107 -0.000018 0.000069 -0.000078 0.002941 0.528181 13 H -0.000107 0.000069 -0.000018 -0.000078 0.002941 -0.013927 14 H -0.000088 0.000112 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000088 -0.000068 0.000112 0.000028 -0.000058 -0.007740 13 14 15 1 C -0.008423 0.375221 0.375221 2 C 0.377319 -0.008535 -0.008535 3 C -0.013207 -0.000798 -0.000798 4 N 0.002480 0.001777 0.001777 5 C -0.001123 -0.011554 -0.011554 6 O -0.000049 0.002833 0.002833 7 C -0.000107 -0.000088 -0.000088 8 H 0.000069 0.000112 -0.000068 9 H -0.000018 -0.000068 0.000112 10 H -0.000078 0.000028 0.000028 11 O 0.002941 -0.000058 -0.000058 12 H -0.013927 0.000929 -0.007740 13 H 0.528181 -0.007740 0.000929 14 H -0.007740 0.530289 -0.014440 15 H 0.000929 -0.014440 0.530289 Mulliken charges: 1 1 C -0.163492 2 C -0.166921 3 C 0.210719 4 N -0.099008 5 C 0.207469 6 O -0.346155 7 C -0.269716 8 H 0.141949 9 H 0.141949 10 H 0.165244 11 O -0.351726 12 H 0.132753 13 H 0.132753 14 H 0.132091 15 H 0.132091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100691 2 C 0.098586 3 C 0.210719 4 N -0.099008 5 C 0.207469 6 O -0.346155 7 C 0.179425 11 O -0.351726 APT charges: 1 1 C -0.056462 2 C -0.049994 3 C 1.124156 4 N -0.936958 5 C 1.115694 6 O -0.798880 7 C 0.263049 8 H 0.001973 9 H 0.001973 10 H 0.055017 11 O -0.810597 12 H 0.022784 13 H 0.022784 14 H 0.022730 15 H 0.022730 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011001 2 C -0.004425 3 C 1.124156 4 N -0.936958 5 C 1.115694 6 O -0.798880 7 C 0.322012 11 O -0.810597 Electronic spatial extent (au): = 870.5647 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0251 Y= -1.6089 Z= 0.0000 Tot= 1.6091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2833 YY= -38.8248 ZZ= -44.0574 XY= -0.0562 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5615 YY= 9.8971 ZZ= 4.6644 XY= -0.0562 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5612 YYY= 6.0115 ZZZ= 0.0000 XYY= -0.1905 XXY= -8.2054 XXZ= 0.0000 XZZ= 0.6991 YZZ= -1.1749 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.4805 YYYY= -468.6833 ZZZZ= -59.9890 XXXY= -3.0072 XXXZ= -0.0000 YYYX= -1.4187 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.8727 XXZZ= -96.1435 YYZZ= -83.6955 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5167 N-N= 3.784640342941D+02 E-N=-1.691914151821D+03 KE= 3.982700689950D+02 Exact polarizability: 80.543 0.656 73.188 0.000 -0.000 47.830 Approx polarizability: 91.957 0.627 72.597 0.000 -0.000 57.664 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026357 -0.000026223 0.000000000 2 6 -0.000009955 -0.000009427 -0.000000000 3 6 0.000132770 0.000042450 0.000000000 4 7 0.000029008 -0.000161950 0.000000000 5 6 -0.000149042 0.000022999 0.000000000 6 8 0.000073169 0.000031336 0.000000000 7 6 -0.000995624 -0.003746423 -0.000000000 8 1 0.001989708 0.001384214 0.003499339 9 1 0.001989708 0.001384214 -0.003499339 10 1 -0.003020647 0.001028241 -0.000000000 11 8 -0.000050541 0.000032474 -0.000000000 12 1 0.000002220 0.000000667 0.000005649 13 1 0.000002220 0.000000667 -0.000005649 14 1 -0.000009676 0.000008381 -0.000020626 15 1 -0.000009676 0.000008381 0.000020626 ------------------------------------------------------------------- Cartesian Forces: Max 0.003746423 RMS 0.001169342 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3377620517 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3306754529 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000021 0.000086 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014702767 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32515467D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.73D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.55D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.52D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24153 -19.24100 -14.49567 -10.41042 -10.40880 Alpha occ. eigenvalues -- -10.32735 -10.31590 -10.31550 -1.18334 -1.16136 Alpha occ. eigenvalues -- -1.06950 -0.93092 -0.81951 -0.80133 -0.72713 Alpha occ. eigenvalues -- -0.64948 -0.61324 -0.57867 -0.56602 -0.55072 Alpha occ. eigenvalues -- -0.53017 -0.51872 -0.51039 -0.50054 -0.49053 Alpha occ. eigenvalues -- -0.48174 -0.44123 -0.38001 -0.36683 -0.35155 Alpha virt. eigenvalues -- 0.04871 0.08685 0.09782 0.12816 0.14748 Alpha virt. eigenvalues -- 0.16085 0.18169 0.18716 0.19646 0.20171 Alpha virt. eigenvalues -- 0.21851 0.22558 0.23693 0.25280 0.25360 Alpha virt. eigenvalues -- 0.26521 0.29008 0.32268 0.32783 0.35100 Alpha virt. eigenvalues -- 0.36491 0.37344 0.37845 0.39344 0.39844 Alpha virt. eigenvalues -- 0.39910 0.43281 0.44795 0.46394 0.47176 Alpha virt. eigenvalues -- 0.47707 0.49314 0.50010 0.50185 0.50889 Alpha virt. eigenvalues -- 0.52839 0.53033 0.54255 0.54399 0.57204 Alpha virt. eigenvalues -- 0.58329 0.60430 0.61591 0.62962 0.63998 Alpha virt. eigenvalues -- 0.64174 0.65627 0.66914 0.68993 0.74382 Alpha virt. eigenvalues -- 0.75675 0.76892 0.79751 0.81156 0.82855 Alpha virt. eigenvalues -- 0.86077 0.88361 0.90034 0.93995 0.94071 Alpha virt. eigenvalues -- 0.95912 0.98416 1.01683 1.02966 1.05105 Alpha virt. eigenvalues -- 1.06158 1.06815 1.09303 1.11549 1.12037 Alpha virt. eigenvalues -- 1.12279 1.13738 1.18329 1.19986 1.22173 Alpha virt. eigenvalues -- 1.27709 1.29320 1.33350 1.38909 1.41981 Alpha virt. eigenvalues -- 1.44577 1.47647 1.50544 1.51741 1.56551 Alpha virt. eigenvalues -- 1.57146 1.58208 1.59193 1.59624 1.62670 Alpha virt. eigenvalues -- 1.63121 1.64781 1.64827 1.67426 1.71028 Alpha virt. eigenvalues -- 1.73187 1.74408 1.74996 1.77150 1.79536 Alpha virt. eigenvalues -- 1.83765 1.84629 1.89206 1.89580 1.92076 Alpha virt. eigenvalues -- 1.95405 1.99018 2.01605 2.02369 2.04837 Alpha virt. eigenvalues -- 2.08464 2.09561 2.11227 2.14221 2.14374 Alpha virt. eigenvalues -- 2.20742 2.26160 2.28247 2.29363 2.30211 Alpha virt. eigenvalues -- 2.30455 2.35737 2.36120 2.40260 2.40509 Alpha virt. eigenvalues -- 2.43155 2.46497 2.48136 2.49545 2.50093 Alpha virt. eigenvalues -- 2.52069 2.55938 2.56611 2.57415 2.61293 Alpha virt. eigenvalues -- 2.65541 2.65982 2.68690 2.70451 2.72292 Alpha virt. eigenvalues -- 2.78461 2.80272 2.80532 2.88145 2.89759 Alpha virt. eigenvalues -- 2.91012 2.94441 2.95223 2.97177 2.97796 Alpha virt. eigenvalues -- 3.00339 3.03539 3.03886 3.04502 3.05673 Alpha virt. eigenvalues -- 3.10566 3.12817 3.14824 3.15104 3.18322 Alpha virt. eigenvalues -- 3.23265 3.23392 3.24607 3.27213 3.29076 Alpha virt. eigenvalues -- 3.29757 3.30274 3.31870 3.32016 3.33596 Alpha virt. eigenvalues -- 3.36846 3.39044 3.41848 3.42064 3.42978 Alpha virt. eigenvalues -- 3.46949 3.48595 3.50943 3.52360 3.57935 Alpha virt. eigenvalues -- 3.59449 3.59581 3.62005 3.62008 3.67328 Alpha virt. eigenvalues -- 3.69107 3.71442 3.73486 3.86436 3.87412 Alpha virt. eigenvalues -- 3.90358 3.92718 3.93362 3.99163 3.99833 Alpha virt. eigenvalues -- 4.08244 4.12973 4.15423 4.17015 4.21346 Alpha virt. eigenvalues -- 4.24197 4.26061 4.30605 4.31682 4.33822 Alpha virt. eigenvalues -- 4.37491 4.42547 4.47130 4.52329 4.53477 Alpha virt. eigenvalues -- 4.63281 4.67395 4.82362 4.86517 4.90591 Alpha virt. eigenvalues -- 4.90641 4.91491 5.04584 5.06004 5.16434 Alpha virt. eigenvalues -- 5.19801 5.23343 5.25212 5.33688 5.33820 Alpha virt. eigenvalues -- 5.34791 5.38577 5.41343 5.64650 5.70497 Alpha virt. eigenvalues -- 5.74379 5.78349 5.80399 5.81618 5.95224 Alpha virt. eigenvalues -- 6.12368 6.26618 6.27655 6.45216 6.45958 Alpha virt. eigenvalues -- 6.49127 6.56426 6.63439 6.64071 6.81789 Alpha virt. eigenvalues -- 6.89142 6.91029 6.98622 7.12331 7.16860 Alpha virt. eigenvalues -- 7.19535 7.20559 22.53021 22.54078 22.65975 Alpha virt. eigenvalues -- 23.29434 23.65151 32.94723 44.03427 44.04070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250128 0.063504 0.003784 -0.090289 0.265743 -0.076461 2 C 0.063504 5.265130 0.265019 -0.116727 0.020265 0.005013 3 C 0.003784 0.265019 4.649498 0.346389 -0.059574 0.001642 4 N -0.090289 -0.116727 0.346389 6.708524 0.309090 -0.113046 5 C 0.265743 0.020265 -0.059574 0.309090 4.659502 0.672451 6 O -0.076461 0.005013 0.001642 -0.113046 0.672451 7.831258 7 C 0.008839 0.002655 -0.051161 0.252143 -0.046134 0.014421 8 H -0.000329 -0.000112 0.004024 -0.034145 -0.006384 0.002074 9 H -0.000329 -0.000112 0.004024 -0.034145 -0.006384 0.002074 10 H -0.000855 0.003798 -0.016211 -0.035198 0.007844 0.000942 11 O 0.006085 -0.079021 0.669512 -0.103829 0.001545 -0.000163 12 H -0.008398 0.377302 -0.013189 0.002477 -0.001136 -0.000049 13 H -0.008398 0.377302 -0.013189 0.002477 -0.001136 -0.000049 14 H 0.375224 -0.008528 -0.000804 0.001779 -0.011538 0.002835 15 H 0.375224 -0.008528 -0.000804 0.001779 -0.011538 0.002835 7 8 9 10 11 12 1 C 0.008839 -0.000329 -0.000329 -0.000855 0.006085 -0.008398 2 C 0.002655 -0.000112 -0.000112 0.003798 -0.079021 0.377302 3 C -0.051161 0.004024 0.004024 -0.016211 0.669512 -0.013189 4 N 0.252143 -0.034145 -0.034145 -0.035198 -0.103829 0.002477 5 C -0.046134 -0.006384 -0.006384 0.007844 0.001545 -0.001136 6 O 0.014421 0.002074 0.002074 0.000942 -0.000163 -0.000049 7 C 4.877871 0.409549 0.409549 0.406761 -0.010103 -0.000109 8 H 0.409549 0.530936 -0.027174 -0.021173 0.000402 -0.000018 9 H 0.409549 -0.027174 0.530936 -0.021173 0.000402 0.000069 10 H 0.406761 -0.021173 -0.021173 0.489457 0.019476 -0.000078 11 O -0.010103 0.000402 0.000402 0.019476 7.841634 0.002941 12 H -0.000109 -0.000018 0.000069 -0.000078 0.002941 0.528111 13 H -0.000109 0.000069 -0.000018 -0.000078 0.002941 -0.013921 14 H -0.000085 0.000115 -0.000069 0.000028 -0.000058 0.000928 15 H -0.000085 -0.000069 0.000115 0.000028 -0.000058 -0.007736 13 14 15 1 C -0.008398 0.375224 0.375224 2 C 0.377302 -0.008528 -0.008528 3 C -0.013189 -0.000804 -0.000804 4 N 0.002477 0.001779 0.001779 5 C -0.001136 -0.011538 -0.011538 6 O -0.000049 0.002835 0.002835 7 C -0.000109 -0.000085 -0.000085 8 H 0.000069 0.000115 -0.000069 9 H -0.000018 -0.000069 0.000115 10 H -0.000078 0.000028 0.000028 11 O 0.002941 -0.000058 -0.000058 12 H -0.013921 0.000928 -0.007736 13 H 0.528111 -0.007736 0.000928 14 H -0.007736 0.530209 -0.014436 15 H 0.000928 -0.014436 0.530209 Mulliken charges: 1 1 C -0.163472 2 C -0.166960 3 C 0.211039 4 N -0.097282 5 C 0.207385 6 O -0.345776 7 C -0.274006 8 H 0.142232 9 H 0.142232 10 H 0.166431 11 O -0.351706 12 H 0.132805 13 H 0.132805 14 H 0.132136 15 H 0.132136 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100801 2 C 0.098649 3 C 0.211039 4 N -0.097282 5 C 0.207385 6 O -0.345776 7 C 0.176889 11 O -0.351706 APT charges: 1 1 C -0.056524 2 C -0.049875 3 C 1.123457 4 N -0.940154 5 C 1.114764 6 O -0.797519 7 C 0.270784 8 H -0.000243 9 H -0.000243 10 H 0.054308 11 O -0.809882 12 H 0.022805 13 H 0.022805 14 H 0.022759 15 H 0.022759 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011007 2 C -0.004265 3 C 1.123457 4 N -0.940154 5 C 1.114764 6 O -0.797519 7 C 0.324606 11 O -0.809882 Electronic spatial extent (au): = 870.9661 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= -1.6228 Z= -0.0000 Tot= 1.6230 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2849 YY= -38.8873 ZZ= -44.0741 XY= -0.0643 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5362 YY= 9.8615 ZZ= 4.6746 XY= -0.0643 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5993 YYY= 5.6586 ZZZ= -0.0000 XYY= -0.2157 XXY= -8.2358 XXZ= -0.0000 XZZ= 0.7211 YZZ= -1.2198 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5816 YYYY= -470.2065 ZZZZ= -60.2409 XXXY= -3.1219 XXXZ= 0.0000 YYYX= -1.5080 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9729 XXZZ= -96.2096 YYZZ= -83.8402 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5770 N-N= 3.783306754529D+02 E-N=-1.691612830319D+03 KE= 3.982242848439D+02 Exact polarizability: 80.708 0.700 73.461 0.000 0.000 48.087 Approx polarizability: 92.193 0.665 72.802 -0.000 0.000 57.941 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026820 0.000025004 -0.000000000 2 6 0.000009886 0.000011388 0.000000000 3 6 -0.000134135 -0.000041806 -0.000000000 4 7 -0.000027962 0.000165113 -0.000000000 5 6 0.000150476 -0.000023359 -0.000000000 6 8 -0.000073237 -0.000033082 -0.000000000 7 6 0.000931041 0.003627121 0.000000000 8 1 -0.001917368 -0.001337997 -0.003376389 9 1 -0.001917368 -0.001337997 0.003376389 10 1 0.002945561 -0.001004814 0.000000000 11 8 0.000050859 -0.000031164 0.000000000 12 1 -0.000003787 -0.000000349 -0.000005440 13 1 -0.000003787 -0.000000349 0.000005440 14 1 0.000008320 -0.000008855 0.000020774 15 1 0.000008320 -0.000008855 -0.000020774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627121 RMS 0.001130641 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 33 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4038688290 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3967860319 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000115 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014701080 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32423275D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.19D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.10D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.47D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.93D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24142 -19.24100 -14.49555 -10.41034 -10.40877 Alpha occ. eigenvalues -- -10.32569 -10.31679 -10.31454 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82042 -0.80125 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57866 -0.56615 -0.55129 Alpha occ. eigenvalues -- -0.53015 -0.51872 -0.51042 -0.50043 -0.49156 Alpha occ. eigenvalues -- -0.48227 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08704 0.09788 0.12868 0.14753 Alpha virt. eigenvalues -- 0.16105 0.18182 0.18748 0.19706 0.20247 Alpha virt. eigenvalues -- 0.21860 0.22553 0.23705 0.25291 0.25348 Alpha virt. eigenvalues -- 0.26536 0.28999 0.32281 0.32803 0.35101 Alpha virt. eigenvalues -- 0.36485 0.37347 0.37851 0.39362 0.39847 Alpha virt. eigenvalues -- 0.39910 0.43301 0.44805 0.46434 0.47174 Alpha virt. eigenvalues -- 0.47720 0.49383 0.49937 0.50234 0.50980 Alpha virt. eigenvalues -- 0.53042 0.53043 0.54271 0.54393 0.57231 Alpha virt. eigenvalues -- 0.58397 0.60547 0.61649 0.63007 0.64003 Alpha virt. eigenvalues -- 0.64215 0.65679 0.66933 0.68999 0.74388 Alpha virt. eigenvalues -- 0.75663 0.76909 0.79799 0.81159 0.82857 Alpha virt. eigenvalues -- 0.86070 0.88369 0.90042 0.94007 0.94072 Alpha virt. eigenvalues -- 0.95911 0.98418 1.01688 1.02966 1.05108 Alpha virt. eigenvalues -- 1.06156 1.06819 1.09310 1.11553 1.12053 Alpha virt. eigenvalues -- 1.12264 1.13752 1.18308 1.19973 1.22172 Alpha virt. eigenvalues -- 1.27724 1.29327 1.33354 1.38899 1.41999 Alpha virt. eigenvalues -- 1.44581 1.47653 1.50562 1.51762 1.56391 Alpha virt. eigenvalues -- 1.57225 1.58228 1.59183 1.59975 1.62685 Alpha virt. eigenvalues -- 1.63126 1.64797 1.64804 1.67414 1.71062 Alpha virt. eigenvalues -- 1.73210 1.74404 1.75046 1.77212 1.79563 Alpha virt. eigenvalues -- 1.83765 1.84583 1.89201 1.89707 1.92094 Alpha virt. eigenvalues -- 1.95397 1.99056 2.01634 2.02513 2.04931 Alpha virt. eigenvalues -- 2.08494 2.09561 2.11270 2.14329 2.14404 Alpha virt. eigenvalues -- 2.20749 2.26242 2.28291 2.29421 2.30287 Alpha virt. eigenvalues -- 2.30409 2.35719 2.36145 2.40546 2.40630 Alpha virt. eigenvalues -- 2.43200 2.46483 2.48246 2.49556 2.50480 Alpha virt. eigenvalues -- 2.52176 2.56153 2.56841 2.57520 2.61442 Alpha virt. eigenvalues -- 2.65849 2.66243 2.68917 2.70655 2.72158 Alpha virt. eigenvalues -- 2.78502 2.80476 2.80638 2.88111 2.89770 Alpha virt. eigenvalues -- 2.91198 2.94453 2.95280 2.97260 2.97814 Alpha virt. eigenvalues -- 3.00446 3.03740 3.03916 3.04483 3.05683 Alpha virt. eigenvalues -- 3.10676 3.12904 3.14588 3.15148 3.18496 Alpha virt. eigenvalues -- 3.23294 3.23350 3.24681 3.27121 3.29188 Alpha virt. eigenvalues -- 3.29861 3.30391 3.31861 3.32043 3.33664 Alpha virt. eigenvalues -- 3.36958 3.39001 3.41994 3.42491 3.42971 Alpha virt. eigenvalues -- 3.46973 3.48790 3.50979 3.52397 3.58102 Alpha virt. eigenvalues -- 3.59444 3.59751 3.61991 3.62043 3.67352 Alpha virt. eigenvalues -- 3.69336 3.71532 3.73492 3.86439 3.87424 Alpha virt. eigenvalues -- 3.90322 3.92727 3.93433 3.99179 3.99861 Alpha virt. eigenvalues -- 4.08265 4.13096 4.15427 4.17173 4.21470 Alpha virt. eigenvalues -- 4.25311 4.26091 4.30736 4.31678 4.34266 Alpha virt. eigenvalues -- 4.37511 4.42442 4.47585 4.52556 4.54220 Alpha virt. eigenvalues -- 4.63281 4.67415 4.82409 4.86560 4.90600 Alpha virt. eigenvalues -- 4.90690 4.91522 5.04595 5.06112 5.16427 Alpha virt. eigenvalues -- 5.19841 5.23360 5.25222 5.33699 5.33838 Alpha virt. eigenvalues -- 5.34797 5.38583 5.41357 5.64665 5.70504 Alpha virt. eigenvalues -- 5.74387 5.78326 5.80417 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12364 6.26628 6.27670 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49133 6.56436 6.63451 6.64078 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98627 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19540 7.20570 22.53520 22.55741 22.66165 Alpha virt. eigenvalues -- 23.29459 23.65152 32.94782 44.03440 44.04070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245815 0.063797 0.003695 -0.090147 0.265783 -0.076475 2 C 0.063797 5.268619 0.265360 -0.116774 0.020143 0.005031 3 C 0.003695 0.265360 4.648648 0.346313 -0.059502 0.001650 4 N -0.090147 -0.116774 0.346313 6.709075 0.309078 -0.113031 5 C 0.265783 0.020143 -0.059502 0.309078 4.660165 0.672256 6 O -0.076475 0.005031 0.001650 -0.113031 0.672256 7.831497 7 C 0.008843 0.002570 -0.051112 0.252416 -0.046122 0.014394 8 H -0.000326 -0.000104 0.004028 -0.034108 -0.006368 0.002086 9 H -0.000326 -0.000104 0.004028 -0.034108 -0.006368 0.002086 10 H -0.000857 0.003834 -0.016167 -0.035251 0.007889 0.000962 11 O 0.006058 -0.078945 0.669615 -0.103818 0.001544 -0.000163 12 H -0.008554 0.376571 -0.013204 0.002459 -0.001079 -0.000050 13 H -0.008554 0.376571 -0.013204 0.002459 -0.001079 -0.000050 14 H 0.375967 -0.008400 -0.000844 0.001790 -0.011550 0.002888 15 H 0.375967 -0.008400 -0.000844 0.001790 -0.011550 0.002888 7 8 9 10 11 12 1 C 0.008843 -0.000326 -0.000326 -0.000857 0.006058 -0.008554 2 C 0.002570 -0.000104 -0.000104 0.003834 -0.078945 0.376571 3 C -0.051112 0.004028 0.004028 -0.016167 0.669615 -0.013204 4 N 0.252416 -0.034108 -0.034108 -0.035251 -0.103818 0.002459 5 C -0.046122 -0.006368 -0.006368 0.007889 0.001544 -0.001079 6 O 0.014394 0.002086 0.002086 0.000962 -0.000163 -0.000050 7 C 4.873075 0.410534 0.410534 0.407299 -0.010206 -0.000108 8 H 0.410534 0.530181 -0.027270 -0.021236 0.000411 -0.000018 9 H 0.410534 -0.027270 0.530181 -0.021236 0.000411 0.000069 10 H 0.407299 -0.021236 -0.021236 0.489427 0.019587 -0.000078 11 O -0.010206 0.000411 0.000411 0.019587 7.841571 0.002882 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002882 0.528625 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002882 -0.013856 14 H -0.000086 0.000115 -0.000069 0.000028 -0.000058 0.000928 15 H -0.000086 -0.000069 0.000115 0.000028 -0.000058 -0.007734 13 14 15 1 C -0.008554 0.375967 0.375967 2 C 0.376571 -0.008400 -0.008400 3 C -0.013204 -0.000844 -0.000844 4 N 0.002459 0.001790 0.001790 5 C -0.001079 -0.011550 -0.011550 6 O -0.000050 0.002888 0.002888 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000115 -0.000069 9 H -0.000018 -0.000069 0.000115 10 H -0.000078 0.000028 0.000028 11 O 0.002882 -0.000058 -0.000058 12 H -0.013856 0.000928 -0.007734 13 H 0.528625 -0.007734 0.000928 14 H -0.007734 0.529784 -0.014514 15 H 0.000928 -0.014514 0.529784 Mulliken charges: 1 1 C -0.160686 2 C -0.169769 3 C 0.211540 4 N -0.098141 5 C 0.206763 6 O -0.345967 7 C -0.271837 8 H 0.142077 9 H 0.142077 10 H 0.165846 11 O -0.351713 12 H 0.133149 13 H 0.133149 14 H 0.131757 15 H 0.131757 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102827 2 C 0.096529 3 C 0.211540 4 N -0.098141 5 C 0.206763 6 O -0.345967 7 C 0.178163 11 O -0.351713 APT charges: 1 1 C -0.059218 2 C -0.047203 3 C 1.123545 4 N -0.938546 5 C 1.115491 6 O -0.798594 7 C 0.266923 8 H 0.000848 9 H 0.000848 10 H 0.054687 11 O -0.809851 12 H 0.021936 13 H 0.021936 14 H 0.023600 15 H 0.023600 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012019 2 C -0.003331 3 C 1.123545 4 N -0.938546 5 C 1.115491 6 O -0.798594 7 C 0.323305 11 O -0.809851 Electronic spatial extent (au): = 870.7671 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0215 Y= -1.6157 Z= -0.0000 Tot= 1.6159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2843 YY= -38.8560 ZZ= -44.0658 XY= -0.0677 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8794 ZZ= 4.6696 XY= -0.0677 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4997 YYY= 5.8366 ZZZ= -0.0000 XYY= -0.1697 XXY= -8.2204 XXZ= -0.0000 XZZ= 0.7113 YZZ= -1.1975 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5344 YYYY= -469.4456 ZZZZ= -60.1164 XXXY= -3.2333 XXXZ= 0.0000 YYYX= -1.6374 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9236 XXZZ= -96.1766 YYZZ= -83.7679 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5539 N-N= 3.783967860319D+02 E-N=-1.691762233435D+03 KE= 3.982470068331D+02 Exact polarizability: 80.627 0.772 73.325 -0.000 0.000 47.959 Approx polarizability: 92.076 0.709 72.701 0.000 0.000 57.804 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002560439 0.002980921 -0.000000000 2 6 -0.002548175 -0.002939339 -0.000000000 3 6 -0.000039161 -0.000015840 0.000000000 4 7 0.000069203 -0.000000446 -0.000000000 5 6 -0.000036188 0.000016463 0.000000000 6 8 0.000005346 -0.000002439 -0.000000000 7 6 0.000003825 -0.000010505 0.000000000 8 1 0.000005102 0.000003368 0.000008513 9 1 0.000005102 0.000003368 -0.000008513 10 1 -0.000011252 0.000003456 0.000000000 11 8 0.000006610 0.000002423 -0.000000000 12 1 0.001271897 0.001431247 0.002730595 13 1 0.001271897 0.001431247 -0.002730595 14 1 0.001278116 -0.001451961 0.002761866 15 1 0.001278116 -0.001451961 -0.002761866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980921 RMS 0.001295869 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4050295835 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3979468061 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000115 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014701033 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32543882D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.07D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.55D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 3.00D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24151 -19.24091 -14.49555 -10.41037 -10.40874 Alpha occ. eigenvalues -- -10.32570 -10.31646 -10.31484 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93100 -0.82041 -0.80129 -0.72708 Alpha occ. eigenvalues -- -0.65000 -0.61329 -0.57864 -0.56616 -0.55134 Alpha occ. eigenvalues -- -0.53016 -0.51862 -0.51035 -0.50060 -0.49145 Alpha occ. eigenvalues -- -0.48237 -0.44117 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04875 0.08707 0.09787 0.12874 0.14749 Alpha virt. eigenvalues -- 0.16101 0.18184 0.18746 0.19702 0.20252 Alpha virt. eigenvalues -- 0.21854 0.22561 0.23702 0.25294 0.25360 Alpha virt. eigenvalues -- 0.26526 0.29021 0.32253 0.32781 0.35103 Alpha virt. eigenvalues -- 0.36513 0.37353 0.37853 0.39359 0.39848 Alpha virt. eigenvalues -- 0.39913 0.43300 0.44803 0.46432 0.47181 Alpha virt. eigenvalues -- 0.47720 0.49277 0.50101 0.50217 0.50940 Alpha virt. eigenvalues -- 0.53030 0.53034 0.54287 0.54422 0.57221 Alpha virt. eigenvalues -- 0.58391 0.60547 0.61660 0.62989 0.64004 Alpha virt. eigenvalues -- 0.64174 0.65680 0.66976 0.68995 0.74380 Alpha virt. eigenvalues -- 0.75666 0.76903 0.79785 0.81153 0.82879 Alpha virt. eigenvalues -- 0.86101 0.88365 0.90038 0.93979 0.94077 Alpha virt. eigenvalues -- 0.95908 0.98425 1.01698 1.02981 1.05111 Alpha virt. eigenvalues -- 1.06166 1.06814 1.09310 1.11550 1.12049 Alpha virt. eigenvalues -- 1.12247 1.13717 1.18345 1.19967 1.22174 Alpha virt. eigenvalues -- 1.27713 1.29322 1.33356 1.38921 1.41985 Alpha virt. eigenvalues -- 1.44570 1.47648 1.50563 1.51765 1.56392 Alpha virt. eigenvalues -- 1.57235 1.58206 1.59211 1.59971 1.62670 Alpha virt. eigenvalues -- 1.63103 1.64790 1.64836 1.67441 1.71065 Alpha virt. eigenvalues -- 1.73213 1.74434 1.75026 1.77154 1.79561 Alpha virt. eigenvalues -- 1.83773 1.84730 1.89210 1.89545 1.92070 Alpha virt. eigenvalues -- 1.95433 1.99022 2.01632 2.02592 2.04955 Alpha virt. eigenvalues -- 2.08575 2.09567 2.11203 2.14275 2.14418 Alpha virt. eigenvalues -- 2.20749 2.26187 2.28281 2.29401 2.30136 Alpha virt. eigenvalues -- 2.30466 2.35888 2.36156 2.40520 2.40660 Alpha virt. eigenvalues -- 2.43199 2.46526 2.48204 2.49568 2.50468 Alpha virt. eigenvalues -- 2.52165 2.55993 2.56834 2.57798 2.61272 Alpha virt. eigenvalues -- 2.65914 2.66273 2.68939 2.70079 2.72730 Alpha virt. eigenvalues -- 2.78472 2.80603 2.80643 2.88201 2.89736 Alpha virt. eigenvalues -- 2.91048 2.94625 2.95305 2.97313 2.97824 Alpha virt. eigenvalues -- 3.00277 3.03530 3.03872 3.04579 3.05674 Alpha virt. eigenvalues -- 3.10659 3.12860 3.14599 3.15093 3.18492 Alpha virt. eigenvalues -- 3.23277 3.23557 3.24634 3.27270 3.29190 Alpha virt. eigenvalues -- 3.29697 3.30234 3.31896 3.32196 3.33599 Alpha virt. eigenvalues -- 3.37195 3.39107 3.41878 3.42588 3.43048 Alpha virt. eigenvalues -- 3.46927 3.48492 3.50950 3.52356 3.58051 Alpha virt. eigenvalues -- 3.59474 3.59774 3.61998 3.62042 3.67379 Alpha virt. eigenvalues -- 3.69400 3.71509 3.73515 3.86482 3.87416 Alpha virt. eigenvalues -- 3.90416 3.92727 3.93328 3.99189 3.99888 Alpha virt. eigenvalues -- 4.08272 4.13088 4.15433 4.17163 4.21466 Alpha virt. eigenvalues -- 4.25279 4.26091 4.30800 4.31714 4.33945 Alpha virt. eigenvalues -- 4.37665 4.42807 4.47284 4.52568 4.54228 Alpha virt. eigenvalues -- 4.63325 4.67425 4.82338 4.86531 4.90620 Alpha virt. eigenvalues -- 4.90711 4.91552 5.04579 5.06104 5.16432 Alpha virt. eigenvalues -- 5.19844 5.23361 5.25221 5.33720 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38573 5.41358 5.64666 5.70506 Alpha virt. eigenvalues -- 5.74387 5.78351 5.80391 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12361 6.26628 6.27667 6.45229 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89146 6.91034 6.98624 7.12335 7.16859 Alpha virt. eigenvalues -- 7.19542 7.20567 22.53559 22.55770 22.66124 Alpha virt. eigenvalues -- 23.29455 23.65155 32.94784 44.03429 44.04081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253479 0.063800 0.003707 -0.090316 0.266092 -0.076356 2 C 0.063800 5.260921 0.265088 -0.116624 0.020076 0.004985 3 C 0.003707 0.265088 4.650144 0.346198 -0.059459 0.001646 4 N -0.090316 -0.116624 0.346198 6.709121 0.309154 -0.113031 5 C 0.266092 0.020076 -0.059459 0.309154 4.658613 0.672358 6 O -0.076356 0.004985 0.001646 -0.113031 0.672358 7.831520 7 C 0.008862 0.002559 -0.051055 0.252412 -0.046183 0.014413 8 H -0.000325 -0.000103 0.004024 -0.034099 -0.006372 0.002084 9 H -0.000325 -0.000103 0.004024 -0.034099 -0.006372 0.002084 10 H -0.000860 0.003833 -0.016158 -0.035274 0.007899 0.000962 11 O 0.006105 -0.079083 0.669524 -0.103832 0.001545 -0.000163 12 H -0.008266 0.378053 -0.013192 0.002498 -0.001180 -0.000048 13 H -0.008266 0.378053 -0.013192 0.002498 -0.001180 -0.000048 14 H 0.374480 -0.008663 -0.000757 0.001767 -0.011541 0.002780 15 H 0.374480 -0.008663 -0.000757 0.001767 -0.011541 0.002780 7 8 9 10 11 12 1 C 0.008862 -0.000325 -0.000325 -0.000860 0.006105 -0.008266 2 C 0.002559 -0.000103 -0.000103 0.003833 -0.079083 0.378053 3 C -0.051055 0.004024 0.004024 -0.016158 0.669524 -0.013192 4 N 0.252412 -0.034099 -0.034099 -0.035274 -0.103832 0.002498 5 C -0.046183 -0.006372 -0.006372 0.007899 0.001545 -0.001180 6 O 0.014413 0.002084 0.002084 0.000962 -0.000163 -0.000048 7 C 4.873073 0.410534 0.410534 0.407302 -0.010206 -0.000107 8 H 0.410534 0.530163 -0.027264 -0.021240 0.000411 -0.000019 9 H 0.410534 -0.027264 0.530163 -0.021240 0.000411 0.000069 10 H 0.407302 -0.021240 -0.021240 0.489476 0.019578 -0.000079 11 O -0.010206 0.000411 0.000411 0.019578 7.841545 0.003000 12 H -0.000107 -0.000019 0.000069 -0.000079 0.003000 0.527655 13 H -0.000107 0.000069 -0.000019 -0.000079 0.003000 -0.013990 14 H -0.000087 0.000112 -0.000068 0.000028 -0.000059 0.000929 15 H -0.000087 -0.000068 0.000112 0.000028 -0.000059 -0.007738 13 14 15 1 C -0.008266 0.374480 0.374480 2 C 0.378053 -0.008663 -0.008663 3 C -0.013192 -0.000757 -0.000757 4 N 0.002498 0.001767 0.001767 5 C -0.001180 -0.011541 -0.011541 6 O -0.000048 0.002780 0.002780 7 C -0.000107 -0.000087 -0.000087 8 H 0.000069 0.000112 -0.000068 9 H -0.000019 -0.000068 0.000112 10 H -0.000079 0.000028 0.000028 11 O 0.003000 -0.000059 -0.000059 12 H -0.013990 0.000929 -0.007738 13 H 0.527655 -0.007738 0.000929 14 H -0.007738 0.530702 -0.014362 15 H 0.000929 -0.014362 0.530702 Mulliken charges: 1 1 C -0.166292 2 C -0.164128 3 C 0.210216 4 N -0.098139 5 C 0.208092 6 O -0.345964 7 C -0.271859 8 H 0.142093 9 H 0.142093 10 H 0.165824 11 O -0.351718 12 H 0.132415 13 H 0.132415 14 H 0.132476 15 H 0.132476 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098660 2 C 0.100702 3 C 0.210216 4 N -0.098139 5 C 0.208092 6 O -0.345964 7 C 0.178151 11 O -0.351718 APT charges: 1 1 C -0.053770 2 C -0.052667 3 C 1.124063 4 N -0.938545 5 C 1.114966 6 O -0.797810 7 C 0.266931 8 H 0.000870 9 H 0.000870 10 H 0.054628 11 O -0.810630 12 H 0.023655 13 H 0.023655 14 H 0.021891 15 H 0.021891 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009987 2 C -0.005358 3 C 1.124063 4 N -0.938545 5 C 1.114966 6 O -0.797810 7 C 0.323300 11 O -0.810630 Electronic spatial extent (au): = 870.7638 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0317 Y= -1.6157 Z= 0.0000 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2840 YY= -38.8560 ZZ= -44.0658 XY= -0.0527 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5487 YY= 9.8792 ZZ= 4.6695 XY= -0.0527 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6606 YYY= 5.8345 ZZZ= 0.0000 XYY= -0.2362 XXY= -8.2209 XXZ= 0.0000 XZZ= 0.7087 YZZ= -1.1973 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5276 YYYY= -469.4447 ZZZZ= -60.1138 XXXY= -2.8952 XXXZ= -0.0000 YYYX= -1.2885 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.9227 XXZZ= -96.1764 YYZZ= -83.7680 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.5395 N-N= 3.783979468061D+02 E-N=-1.691764774592D+03 KE= 3.982473623918D+02 Exact polarizability: 80.624 0.584 73.324 0.000 -0.000 47.957 Approx polarizability: 92.074 0.583 72.699 -0.000 -0.000 57.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002482701 -0.002900523 0.000000000 2 6 0.002628745 0.003025779 0.000000000 3 6 0.000038324 0.000016641 -0.000000000 4 7 -0.000068767 -0.000000186 0.000000000 5 6 0.000036857 -0.000016684 -0.000000000 6 8 -0.000005268 0.000000729 0.000000000 7 6 -0.000002490 0.000010104 -0.000000000 8 1 -0.000003643 -0.000003821 -0.000008509 9 1 -0.000003643 -0.000003821 0.000008509 10 1 0.000012686 -0.000002629 -0.000000000 11 8 -0.000006314 -0.000001344 0.000000000 12 1 -0.001312133 -0.001472975 -0.002813513 13 1 -0.001312133 -0.001472975 0.002813513 14 1 -0.001242461 0.001410853 -0.002681686 15 1 -0.001242461 0.001410853 0.002681686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025779 RMS 0.001297149 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 34 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4842826792 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4771994457 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000001 0.000129 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014700121 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32544404D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.71D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.12D+00 5.59D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.80D-01 8.23D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.42D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.04D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.24D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 4.99D-12 3.50D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.84D-14 2.95D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.43D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49551 -10.41032 -10.40872 Alpha occ. eigenvalues -- -10.32566 -10.31482 -10.31442 -1.18326 -1.16133 Alpha occ. eigenvalues -- -1.06936 -0.93122 -0.82064 -0.80184 -0.72740 Alpha occ. eigenvalues -- -0.65020 -0.61370 -0.57861 -0.56653 -0.55171 Alpha occ. eigenvalues -- -0.53017 -0.51915 -0.51052 -0.50063 -0.49156 Alpha occ. eigenvalues -- -0.48248 -0.44187 -0.37995 -0.36688 -0.35146 Alpha virt. eigenvalues -- 0.04892 0.08763 0.09832 0.12884 0.14789 Alpha virt. eigenvalues -- 0.16156 0.18195 0.18747 0.19707 0.20255 Alpha virt. eigenvalues -- 0.21897 0.22574 0.23722 0.25294 0.25362 Alpha virt. eigenvalues -- 0.26544 0.29028 0.32280 0.32812 0.35113 Alpha virt. eigenvalues -- 0.36503 0.37355 0.37860 0.39369 0.39848 Alpha virt. eigenvalues -- 0.39928 0.43330 0.44818 0.46449 0.47341 Alpha virt. eigenvalues -- 0.47731 0.49382 0.50119 0.50217 0.50998 Alpha virt. eigenvalues -- 0.53045 0.53047 0.54289 0.54608 0.57235 Alpha virt. eigenvalues -- 0.58426 0.60549 0.61657 0.63025 0.64015 Alpha virt. eigenvalues -- 0.64255 0.65722 0.66990 0.69006 0.74418 Alpha virt. eigenvalues -- 0.75659 0.76919 0.79855 0.81186 0.82884 Alpha virt. eigenvalues -- 0.86090 0.88380 0.90039 0.94008 0.94063 Alpha virt. eigenvalues -- 0.95907 0.98422 1.01712 1.02966 1.05102 Alpha virt. eigenvalues -- 1.06152 1.06810 1.09319 1.11557 1.12051 Alpha virt. eigenvalues -- 1.12254 1.13742 1.18305 1.19978 1.22176 Alpha virt. eigenvalues -- 1.27712 1.29330 1.33359 1.38896 1.41967 Alpha virt. eigenvalues -- 1.44567 1.47657 1.50567 1.51755 1.56393 Alpha virt. eigenvalues -- 1.57212 1.58229 1.59115 1.59972 1.62672 Alpha virt. eigenvalues -- 1.63253 1.64798 1.64833 1.67554 1.71070 Alpha virt. eigenvalues -- 1.73212 1.74339 1.75055 1.77237 1.79571 Alpha virt. eigenvalues -- 1.83952 1.84802 1.89249 1.89816 1.92225 Alpha virt. eigenvalues -- 1.95380 1.99064 2.01658 2.02587 2.04943 Alpha virt. eigenvalues -- 2.08647 2.09593 2.11272 2.14347 2.14423 Alpha virt. eigenvalues -- 2.20745 2.26236 2.28335 2.29386 2.30358 Alpha virt. eigenvalues -- 2.30437 2.35894 2.36159 2.40521 2.40657 Alpha virt. eigenvalues -- 2.43366 2.46453 2.48385 2.49668 2.50504 Alpha virt. eigenvalues -- 2.52214 2.56416 2.56890 2.57945 2.61870 Alpha virt. eigenvalues -- 2.65946 2.66338 2.68962 2.70932 2.72965 Alpha virt. eigenvalues -- 2.78506 2.80647 2.80723 2.88421 2.89794 Alpha virt. eigenvalues -- 2.91220 2.94661 2.95481 2.97642 2.97860 Alpha virt. eigenvalues -- 3.00607 3.03767 3.03866 3.04575 3.05713 Alpha virt. eigenvalues -- 3.10782 3.12933 3.14649 3.15145 3.18500 Alpha virt. eigenvalues -- 3.23297 3.23525 3.24869 3.27308 3.29188 Alpha virt. eigenvalues -- 3.29773 3.30368 3.31860 3.32107 3.33783 Alpha virt. eigenvalues -- 3.37138 3.39215 3.42029 3.42570 3.42998 Alpha virt. eigenvalues -- 3.46573 3.48857 3.50938 3.52365 3.58180 Alpha virt. eigenvalues -- 3.59555 3.59767 3.61992 3.62031 3.67418 Alpha virt. eigenvalues -- 3.69437 3.71544 3.73471 3.86593 3.87739 Alpha virt. eigenvalues -- 3.90462 3.92682 3.93486 3.99491 3.99869 Alpha virt. eigenvalues -- 4.08460 4.13135 4.15658 4.17166 4.21539 Alpha virt. eigenvalues -- 4.25324 4.26092 4.30917 4.32503 4.34271 Alpha virt. eigenvalues -- 4.37662 4.42916 4.47588 4.52634 4.54226 Alpha virt. eigenvalues -- 4.63352 4.68181 4.82979 4.86631 4.90657 Alpha virt. eigenvalues -- 4.90750 4.91514 5.04585 5.06110 5.16429 Alpha virt. eigenvalues -- 5.19848 5.23364 5.25222 5.33709 5.33845 Alpha virt. eigenvalues -- 5.34800 5.38550 5.41346 5.64676 5.70495 Alpha virt. eigenvalues -- 5.74402 5.78349 5.80399 5.81649 5.95236 Alpha virt. eigenvalues -- 6.12360 6.26631 6.27673 6.45227 6.45964 Alpha virt. eigenvalues -- 6.49139 6.56439 6.63450 6.64080 6.81802 Alpha virt. eigenvalues -- 6.89147 6.91037 6.98616 7.12338 7.16859 Alpha virt. eigenvalues -- 7.19545 7.20567 22.54806 22.55941 22.67482 Alpha virt. eigenvalues -- 23.29479 23.65174 32.94792 44.03430 44.04069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246577 0.063977 0.003739 -0.090169 0.265740 -0.076459 2 C 0.063977 5.261868 0.264974 -0.116603 0.020137 0.005003 3 C 0.003739 0.264974 4.650136 0.346287 -0.059778 0.001645 4 N -0.090169 -0.116603 0.346287 6.709113 0.309193 -0.113038 5 C 0.265740 0.020137 -0.059778 0.309193 4.660093 0.672269 6 O -0.076459 0.005003 0.001645 -0.113038 0.672269 7.831512 7 C 0.008859 0.002582 -0.051071 0.252357 -0.046131 0.014407 8 H -0.000328 -0.000103 0.004023 -0.034109 -0.006369 0.002086 9 H -0.000328 -0.000103 0.004023 -0.034109 -0.006369 0.002086 10 H -0.000853 0.003828 -0.016158 -0.035266 0.007884 0.000961 11 O 0.006077 -0.079062 0.669528 -0.103832 0.001540 -0.000163 12 H -0.008342 0.378075 -0.013216 0.002497 -0.001143 -0.000049 13 H -0.008342 0.378075 -0.013216 0.002497 -0.001143 -0.000049 14 H 0.376018 -0.008472 -0.000809 0.001789 -0.011575 0.002891 15 H 0.376018 -0.008472 -0.000809 0.001789 -0.011575 0.002891 7 8 9 10 11 12 1 C 0.008859 -0.000328 -0.000328 -0.000853 0.006077 -0.008342 2 C 0.002582 -0.000103 -0.000103 0.003828 -0.079062 0.378075 3 C -0.051071 0.004023 0.004023 -0.016158 0.669528 -0.013216 4 N 0.252357 -0.034109 -0.034109 -0.035266 -0.103832 0.002497 5 C -0.046131 -0.006369 -0.006369 0.007884 0.001540 -0.001143 6 O 0.014407 0.002086 0.002086 0.000961 -0.000163 -0.000049 7 C 4.873049 0.410547 0.410547 0.407311 -0.010200 -0.000107 8 H 0.410547 0.530186 -0.027273 -0.021239 0.000411 -0.000018 9 H 0.410547 -0.027273 0.530186 -0.021239 0.000411 0.000069 10 H 0.407311 -0.021239 -0.021239 0.489470 0.019583 -0.000079 11 O -0.010200 0.000411 0.000411 0.019583 7.841563 0.003002 12 H -0.000107 -0.000018 0.000069 -0.000079 0.003002 0.527727 13 H -0.000107 0.000069 -0.000018 -0.000079 0.003002 -0.013967 14 H -0.000087 0.000115 -0.000069 0.000028 -0.000059 0.000892 15 H -0.000087 -0.000069 0.000115 0.000028 -0.000059 -0.007674 13 14 15 1 C -0.008342 0.376018 0.376018 2 C 0.378075 -0.008472 -0.008472 3 C -0.013216 -0.000809 -0.000809 4 N 0.002497 0.001789 0.001789 5 C -0.001143 -0.011575 -0.011575 6 O -0.000049 0.002891 0.002891 7 C -0.000107 -0.000087 -0.000087 8 H 0.000069 0.000115 -0.000069 9 H -0.000018 -0.000069 0.000115 10 H -0.000079 0.000028 0.000028 11 O 0.003002 -0.000059 -0.000059 12 H -0.013967 0.000892 -0.007674 13 H 0.527727 -0.007674 0.000892 14 H -0.007674 0.529840 -0.014494 15 H 0.000892 -0.014494 0.529840 Mulliken charges: 1 1 C -0.162183 2 C -0.165706 3 C 0.210703 4 N -0.098395 5 C 0.207227 6 O -0.345992 7 C -0.271870 8 H 0.142071 9 H 0.142071 10 H 0.165818 11 O -0.351743 12 H 0.132334 13 H 0.132334 14 H 0.131665 15 H 0.131665 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101147 2 C 0.098963 3 C 0.210703 4 N -0.098395 5 C 0.207227 6 O -0.345992 7 C 0.178090 11 O -0.351743 APT charges: 1 1 C -0.058100 2 C -0.051472 3 C 1.124200 4 N -0.938542 5 C 1.115632 6 O -0.798340 7 C 0.266830 8 H 0.000878 9 H 0.000878 10 H 0.054655 11 O -0.810366 12 H 0.023449 13 H 0.023449 14 H 0.023424 15 H 0.023424 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011252 2 C -0.004573 3 C 1.124200 4 N -0.938542 5 C 1.115632 6 O -0.798340 7 C 0.323241 11 O -0.810366 Electronic spatial extent (au): = 870.5229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6174 Z= -0.0000 Tot= 1.6176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2676 YY= -38.8391 ZZ= -44.0628 XY= -0.0603 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5444 YY= 9.8841 ZZ= 4.6603 XY= -0.0603 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5795 YYY= 5.7174 ZZZ= 0.0000 XYY= -0.2027 XXY= -8.2528 XXZ= 0.0000 XZZ= 0.7100 YZZ= -1.1949 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.3206 YYYY= -468.9064 ZZZZ= -59.9396 XXXY= -3.0653 XXXZ= -0.0000 YYYX= -1.4640 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.8267 XXZZ= -96.1489 YYZZ= -83.7532 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5464 N-N= 3.784771994457D+02 E-N=-1.691941518263D+03 KE= 3.982730873462D+02 Exact polarizability: 80.517 0.678 73.156 -0.000 0.000 47.785 Approx polarizability: 91.965 0.646 72.555 -0.000 0.000 57.598 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002800078 0.003015481 -0.000000000 2 6 0.002766959 0.002947216 0.000000000 3 6 0.000096871 -0.000056101 -0.000000000 4 7 -0.000000007 -0.000036780 0.000000000 5 6 -0.000096831 -0.000057846 -0.000000000 6 8 0.000026408 0.000015030 0.000000000 7 6 -0.000021486 -0.000016262 -0.000000000 8 1 0.000011515 0.000009935 0.000020642 9 1 0.000011515 0.000009935 -0.000020642 10 1 0.000001518 0.000001810 -0.000000000 11 8 -0.000026346 0.000016225 -0.000000000 12 1 -0.001297243 -0.001445139 -0.002769567 13 1 -0.001297243 -0.001445139 0.002769567 14 1 0.001312225 -0.001479183 0.002823025 15 1 0.001312225 -0.001479183 -0.002823025 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015481 RMS 0.001332905 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3246238940 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3175415484 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.35D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000001 -0.000129 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014701400 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32425049D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.73D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.15D+00 5.62D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.82D-01 8.16D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.45D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.85D-05 8.13D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.35D-10 4.58D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.07D-12 3.52D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.92D-14 2.99D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.47D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24146 -19.24095 -14.49559 -10.41039 -10.40879 Alpha occ. eigenvalues -- -10.32572 -10.31688 -10.31651 -1.18330 -1.16132 Alpha occ. eigenvalues -- -1.06947 -0.93076 -0.82017 -0.80073 -0.72676 Alpha occ. eigenvalues -- -0.64980 -0.61286 -0.57869 -0.56578 -0.55090 Alpha occ. eigenvalues -- -0.53015 -0.51821 -0.51024 -0.50040 -0.49145 Alpha occ. eigenvalues -- -0.48216 -0.44050 -0.38002 -0.36691 -0.35152 Alpha virt. eigenvalues -- 0.04859 0.08647 0.09743 0.12858 0.14713 Alpha virt. eigenvalues -- 0.16050 0.18172 0.18746 0.19701 0.20244 Alpha virt. eigenvalues -- 0.21816 0.22540 0.23683 0.25290 0.25346 Alpha virt. eigenvalues -- 0.26518 0.28992 0.32254 0.32772 0.35090 Alpha virt. eigenvalues -- 0.36495 0.37345 0.37845 0.39352 0.39848 Alpha virt. eigenvalues -- 0.39895 0.43270 0.44790 0.46417 0.47024 Alpha virt. eigenvalues -- 0.47710 0.49278 0.49915 0.50233 0.50926 Alpha virt. eigenvalues -- 0.53025 0.53033 0.54199 0.54269 0.57219 Alpha virt. eigenvalues -- 0.58360 0.60544 0.61652 0.62967 0.63992 Alpha virt. eigenvalues -- 0.64135 0.65640 0.66921 0.68988 0.74350 Alpha virt. eigenvalues -- 0.75671 0.76894 0.79725 0.81128 0.82853 Alpha virt. eigenvalues -- 0.86082 0.88355 0.90041 0.93977 0.94085 Alpha virt. eigenvalues -- 0.95912 0.98421 1.01674 1.02981 1.05117 Alpha virt. eigenvalues -- 1.06170 1.06824 1.09301 1.11546 1.12051 Alpha virt. eigenvalues -- 1.12258 1.13728 1.18350 1.19961 1.22169 Alpha virt. eigenvalues -- 1.27724 1.29319 1.33351 1.38924 1.42016 Alpha virt. eigenvalues -- 1.44584 1.47644 1.50558 1.51773 1.56390 Alpha virt. eigenvalues -- 1.57246 1.58210 1.59280 1.59974 1.62683 Alpha virt. eigenvalues -- 1.62977 1.64790 1.64808 1.67300 1.71056 Alpha virt. eigenvalues -- 1.73207 1.74502 1.75017 1.77128 1.79554 Alpha virt. eigenvalues -- 1.83580 1.84515 1.89168 1.89435 1.91939 Alpha virt. eigenvalues -- 1.95448 1.99014 2.01607 2.02518 2.04944 Alpha virt. eigenvalues -- 2.08423 2.09535 2.11199 2.14258 2.14399 Alpha virt. eigenvalues -- 2.20752 2.26192 2.28238 2.29436 2.30069 Alpha virt. eigenvalues -- 2.30436 2.35716 2.36142 2.40540 2.40633 Alpha virt. eigenvalues -- 2.43033 2.46560 2.48065 2.49460 2.50455 Alpha virt. eigenvalues -- 2.52127 2.55727 2.56784 2.57471 2.60726 Alpha virt. eigenvalues -- 2.65816 2.66189 2.68898 2.69996 2.71722 Alpha virt. eigenvalues -- 2.78471 2.80436 2.80561 2.87884 2.89715 Alpha virt. eigenvalues -- 2.91027 2.94417 2.95108 2.96949 2.97761 Alpha virt. eigenvalues -- 3.00111 3.03501 3.03925 3.04492 3.05644 Alpha virt. eigenvalues -- 3.10549 3.12835 3.14544 3.15084 3.18489 Alpha virt. eigenvalues -- 3.23189 3.23471 3.24439 3.27079 3.29192 Alpha virt. eigenvalues -- 3.29780 3.30259 3.31901 3.32132 3.33496 Alpha virt. eigenvalues -- 3.37015 3.38898 3.41836 3.42510 3.43019 Alpha virt. eigenvalues -- 3.47330 3.48433 3.50991 3.52389 3.57970 Alpha virt. eigenvalues -- 3.59359 3.59758 3.61957 3.62088 3.67314 Alpha virt. eigenvalues -- 3.69296 3.71496 3.73537 3.86298 3.87146 Alpha virt. eigenvalues -- 3.90275 3.92771 3.93276 3.98864 3.99880 Alpha virt. eigenvalues -- 4.08066 4.13046 4.15217 4.17169 4.21399 Alpha virt. eigenvalues -- 4.25263 4.26090 4.30609 4.30925 4.33956 Alpha virt. eigenvalues -- 4.37517 4.42387 4.47234 4.52485 4.54222 Alpha virt. eigenvalues -- 4.63258 4.66619 4.81761 4.86463 4.90563 Alpha virt. eigenvalues -- 4.90653 4.91557 5.04590 5.06105 5.16431 Alpha virt. eigenvalues -- 5.19837 5.23356 5.25221 5.33710 5.33831 Alpha virt. eigenvalues -- 5.34795 5.38606 5.41368 5.64655 5.70515 Alpha virt. eigenvalues -- 5.74372 5.78326 5.80410 5.81622 5.95237 Alpha virt. eigenvalues -- 6.12366 6.26626 6.27664 6.45230 6.45962 Alpha virt. eigenvalues -- 6.49128 6.56434 6.63452 6.64077 6.81795 Alpha virt. eigenvalues -- 6.89146 6.91030 6.98635 7.12332 7.16858 Alpha virt. eigenvalues -- 7.19538 7.20570 22.52455 22.55703 22.64491 Alpha virt. eigenvalues -- 23.29435 23.65133 32.94774 44.03439 44.04082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.252718 0.063626 0.003665 -0.090295 0.266137 -0.076373 2 C 0.063626 5.267670 0.265476 -0.116797 0.020084 0.005013 3 C 0.003665 0.265476 4.648653 0.346224 -0.059183 0.001651 4 N -0.090295 -0.116797 0.346224 6.709085 0.309038 -0.113025 5 C 0.266137 0.020084 -0.059183 0.309038 4.658684 0.672345 6 O -0.076373 0.005013 0.001651 -0.113025 0.672345 7.831505 7 C 0.008846 0.002548 -0.051096 0.252471 -0.046174 0.014400 8 H -0.000323 -0.000105 0.004029 -0.034098 -0.006372 0.002084 9 H -0.000323 -0.000105 0.004029 -0.034098 -0.006372 0.002084 10 H -0.000864 0.003839 -0.016167 -0.035259 0.007903 0.000962 11 O 0.006086 -0.078967 0.669611 -0.103818 0.001549 -0.000164 12 H -0.008476 0.376545 -0.013179 0.002460 -0.001117 -0.000049 13 H -0.008476 0.376545 -0.013179 0.002460 -0.001117 -0.000049 14 H 0.374426 -0.008590 -0.000793 0.001768 -0.011516 0.002777 15 H 0.374426 -0.008590 -0.000793 0.001768 -0.011516 0.002777 7 8 9 10 11 12 1 C 0.008846 -0.000323 -0.000323 -0.000864 0.006086 -0.008476 2 C 0.002548 -0.000105 -0.000105 0.003839 -0.078967 0.376545 3 C -0.051096 0.004029 0.004029 -0.016167 0.669611 -0.013179 4 N 0.252471 -0.034098 -0.034098 -0.035259 -0.103818 0.002460 5 C -0.046174 -0.006372 -0.006372 0.007903 0.001549 -0.001117 6 O 0.014400 0.002084 0.002084 0.000962 -0.000164 -0.000049 7 C 4.873099 0.410521 0.410521 0.407290 -0.010212 -0.000108 8 H 0.410521 0.530157 -0.027262 -0.021237 0.000411 -0.000018 9 H 0.410521 -0.027262 0.530157 -0.021237 0.000411 0.000069 10 H 0.407290 -0.021237 -0.021237 0.489434 0.019582 -0.000078 11 O -0.010212 0.000411 0.000411 0.019582 7.841553 0.002881 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002881 0.528554 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002881 -0.013879 14 H -0.000086 0.000112 -0.000068 0.000028 -0.000058 0.000965 15 H -0.000086 -0.000068 0.000112 0.000028 -0.000058 -0.007801 13 14 15 1 C -0.008476 0.374426 0.374426 2 C 0.376545 -0.008590 -0.008590 3 C -0.013179 -0.000793 -0.000793 4 N 0.002460 0.001768 0.001768 5 C -0.001117 -0.011516 -0.011516 6 O -0.000049 0.002777 0.002777 7 C -0.000108 -0.000086 -0.000086 8 H 0.000069 0.000112 -0.000068 9 H -0.000018 -0.000068 0.000112 10 H -0.000078 0.000028 0.000028 11 O 0.002881 -0.000058 -0.000058 12 H -0.013879 0.000965 -0.007801 13 H 0.528554 -0.007801 0.000965 14 H -0.007801 0.530647 -0.014382 15 H 0.000965 -0.014382 0.530647 Mulliken charges: 1 1 C -0.164801 2 C -0.168193 3 C 0.211052 4 N -0.097884 5 C 0.207627 6 O -0.345940 7 C -0.271827 8 H 0.142099 9 H 0.142099 10 H 0.165852 11 O -0.351689 12 H 0.133232 13 H 0.133232 14 H 0.132571 15 H 0.132571 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100342 2 C 0.098271 3 C 0.211052 4 N -0.097884 5 C 0.207627 6 O -0.345940 7 C 0.178223 11 O -0.351689 APT charges: 1 1 C -0.054891 2 C -0.048402 3 C 1.123407 4 N -0.938546 5 C 1.114822 6 O -0.798064 7 C 0.267024 8 H 0.000840 9 H 0.000840 10 H 0.054660 11 O -0.810114 12 H 0.022143 13 H 0.022143 14 H 0.022069 15 H 0.022069 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010753 2 C -0.004115 3 C 1.123407 4 N -0.938546 5 C 1.114822 6 O -0.798064 7 C 0.323363 11 O -0.810114 Electronic spatial extent (au): = 871.0078 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0267 Y= -1.6142 Z= 0.0000 Tot= 1.6144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3007 YY= -38.8728 ZZ= -44.0686 XY= -0.0601 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5533 YY= 9.8746 ZZ= 4.6787 XY= -0.0601 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5809 YYY= 5.9532 ZZZ= -0.0000 XYY= -0.2032 XXY= -8.1887 XXZ= -0.0000 XZZ= 0.7101 YZZ= -1.2001 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.7415 YYYY= -469.9827 ZZZZ= -60.2902 XXXY= -3.0632 XXXZ= 0.0000 YYYX= -1.4619 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -167.0194 XXZZ= -96.2040 YYZZ= -83.7822 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5470 N-N= 3.783175415484D+02 E-N=-1.691585539046D+03 KE= 3.982212844856D+02 Exact polarizability: 80.735 0.678 73.493 0.000 0.000 48.131 Approx polarizability: 92.185 0.646 72.844 0.000 -0.000 58.007 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16436. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002720853 -0.002931993 0.000000000 2 6 -0.002690642 -0.002863927 -0.000000000 3 6 -0.000097320 0.000056652 0.000000000 4 7 0.000000447 0.000036406 -0.000000000 5 6 0.000097238 0.000057386 0.000000000 6 8 -0.000026240 -0.000016694 -0.000000000 7 6 0.000022838 0.000015816 0.000000000 8 1 -0.000010054 -0.000010376 -0.000020642 9 1 -0.000010054 -0.000010376 0.000020642 10 1 -0.000000100 -0.000000971 0.000000000 11 8 0.000026475 -0.000015070 0.000000000 12 1 0.001258145 0.001404984 0.002689782 13 1 0.001258145 0.001404984 -0.002689782 14 1 -0.001274866 0.001436590 -0.002739927 15 1 -0.001274866 0.001436590 0.002739927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931993 RMS 0.001294846 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 35 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044381275 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973553517 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014699337 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32482204D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31546 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80129 -0.72709 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56617 -0.55129 Alpha occ. eigenvalues -- -0.53016 -0.51868 -0.51038 -0.50051 -0.49151 Alpha occ. eigenvalues -- -0.48231 -0.44118 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09789 0.12871 0.14750 Alpha virt. eigenvalues -- 0.16104 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21856 0.22557 0.23703 0.25292 0.25355 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39911 0.43300 0.44804 0.46433 0.47174 Alpha virt. eigenvalues -- 0.47720 0.49333 0.50022 0.50225 0.50961 Alpha virt. eigenvalues -- 0.53031 0.53044 0.54262 0.54420 0.57226 Alpha virt. eigenvalues -- 0.58395 0.60547 0.61655 0.62998 0.64004 Alpha virt. eigenvalues -- 0.64195 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93993 0.94075 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05108 Alpha virt. eigenvalues -- 1.06162 1.06816 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27718 1.29325 1.33355 1.38910 1.41992 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51764 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59196 1.59973 1.62676 Alpha virt. eigenvalues -- 1.63118 1.64785 1.64829 1.67429 1.71063 Alpha virt. eigenvalues -- 1.73211 1.74419 1.75036 1.77182 1.79562 Alpha virt. eigenvalues -- 1.83761 1.84660 1.89209 1.89613 1.92095 Alpha virt. eigenvalues -- 1.95415 1.99038 2.01632 2.02551 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09562 2.11236 2.14300 2.14414 Alpha virt. eigenvalues -- 2.20748 2.26214 2.28284 2.29412 2.30191 Alpha virt. eigenvalues -- 2.30460 2.35804 2.36151 2.40533 2.40645 Alpha virt. eigenvalues -- 2.43198 2.46504 2.48226 2.49568 2.50475 Alpha virt. eigenvalues -- 2.52165 2.56101 2.56837 2.57674 2.61289 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70488 2.72344 Alpha virt. eigenvalues -- 2.78490 2.80540 2.80646 2.88152 2.89753 Alpha virt. eigenvalues -- 2.91121 2.94537 2.95297 2.97281 2.97807 Alpha virt. eigenvalues -- 3.00375 3.03634 3.03902 3.04528 3.05684 Alpha virt. eigenvalues -- 3.10668 3.12884 3.14595 3.15117 3.18494 Alpha virt. eigenvalues -- 3.23289 3.23452 3.24656 3.27199 3.29187 Alpha virt. eigenvalues -- 3.29773 3.30310 3.31884 3.32119 3.33620 Alpha virt. eigenvalues -- 3.37084 3.39052 3.41930 3.42542 3.43007 Alpha virt. eigenvalues -- 3.46954 3.48649 3.50964 3.52376 3.58074 Alpha virt. eigenvalues -- 3.59454 3.59763 3.61993 3.62042 3.67365 Alpha virt. eigenvalues -- 3.69367 3.71520 3.73502 3.86464 3.87428 Alpha virt. eigenvalues -- 3.90371 3.92726 3.93380 3.99175 3.99879 Alpha virt. eigenvalues -- 4.08269 4.13092 4.15431 4.17168 4.21467 Alpha virt. eigenvalues -- 4.25294 4.26091 4.30773 4.31681 4.34118 Alpha virt. eigenvalues -- 4.37596 4.42634 4.47423 4.52561 4.54224 Alpha virt. eigenvalues -- 4.63286 4.67432 4.82372 4.86545 4.90596 Alpha virt. eigenvalues -- 4.90716 4.91532 5.04585 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20569 22.53687 22.55765 22.65981 Alpha virt. eigenvalues -- 23.29457 23.65153 32.94783 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249637 0.063810 0.003698 -0.090229 0.265938 -0.076414 2 C 0.063810 5.264758 0.265225 -0.116697 0.020105 0.005008 3 C 0.003698 0.265225 4.649398 0.346253 -0.059479 0.001648 4 N -0.090229 -0.116697 0.346253 6.709100 0.309114 -0.113031 5 C 0.265938 0.020105 -0.059479 0.309114 4.659392 0.672306 6 O -0.076414 0.005008 0.001648 -0.113031 0.672306 7.831508 7 C 0.008853 0.002565 -0.051084 0.252414 -0.046152 0.014404 8 H -0.000315 -0.000107 0.004030 -0.034101 -0.006378 0.002085 9 H -0.000336 -0.000100 0.004022 -0.034106 -0.006363 0.002085 10 H -0.000859 0.003833 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006081 -0.079013 0.669568 -0.103825 0.001545 -0.000163 12 H -0.008715 0.376290 -0.013101 0.002447 -0.001036 -0.000050 13 H -0.008109 0.378339 -0.013296 0.002509 -0.001222 -0.000048 14 H 0.374197 -0.008813 -0.000719 0.001753 -0.011428 0.002771 15 H 0.376254 -0.008254 -0.000881 0.001803 -0.011664 0.002896 7 8 9 10 11 12 1 C 0.008853 -0.000315 -0.000336 -0.000859 0.006081 -0.008715 2 C 0.002565 -0.000107 -0.000100 0.003833 -0.079013 0.376290 3 C -0.051084 0.004030 0.004022 -0.016162 0.669568 -0.013101 4 N 0.252414 -0.034101 -0.034106 -0.035263 -0.103825 0.002447 5 C -0.046152 -0.006378 -0.006363 0.007894 0.001545 -0.001036 6 O 0.014404 0.002085 0.002085 0.000962 -0.000163 -0.000050 7 C 4.873074 0.410542 0.410527 0.407300 -0.010206 -0.000109 8 H 0.410542 0.530156 -0.027267 -0.021239 0.000411 -0.000018 9 H 0.410527 -0.027267 0.530188 -0.021237 0.000411 0.000069 10 H 0.407300 -0.021239 -0.021237 0.489452 0.019583 -0.000077 11 O -0.010206 0.000411 0.000411 0.019583 7.841558 0.002876 12 H -0.000109 -0.000018 0.000069 -0.000077 0.002876 0.529297 13 H -0.000106 0.000069 -0.000018 -0.000079 0.003005 -0.013919 14 H -0.000087 0.000111 -0.000067 0.000028 -0.000059 0.000998 15 H -0.000085 -0.000070 0.000115 0.000028 -0.000058 -0.007732 13 14 15 1 C -0.008109 0.374197 0.376254 2 C 0.378339 -0.008813 -0.008254 3 C -0.013296 -0.000719 -0.000881 4 N 0.002509 0.001753 0.001803 5 C -0.001222 -0.011428 -0.011664 6 O -0.000048 0.002771 0.002896 7 C -0.000106 -0.000087 -0.000085 8 H 0.000069 0.000111 -0.000070 9 H -0.000018 -0.000067 0.000115 10 H -0.000079 0.000028 0.000028 11 O 0.003005 -0.000059 -0.000058 12 H -0.013919 0.000998 -0.007732 13 H 0.526974 -0.007739 0.000859 14 H -0.007739 0.531370 -0.014434 15 H 0.000859 -0.014434 0.529107 Mulliken charges: 1 1 C -0.163491 2 C -0.166950 3 C 0.210880 4 N -0.098140 5 C 0.207429 6 O -0.345965 7 C -0.271848 8 H 0.142091 9 H 0.142079 10 H 0.165835 11 O -0.351716 12 H 0.132783 13 H 0.132781 14 H 0.132117 15 H 0.132116 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100742 2 C 0.098613 3 C 0.210880 4 N -0.098140 5 C 0.207429 6 O -0.345965 7 C 0.178157 11 O -0.351716 APT charges: 1 1 C -0.056485 2 C -0.049926 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798202 7 C 0.266927 8 H 0.000876 9 H 0.000842 10 H 0.054658 11 O -0.810240 12 H 0.022044 13 H 0.023536 14 H 0.021993 15 H 0.023488 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011005 2 C -0.004346 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6157 Z= 0.0000 Tot= 1.6159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8561 ZZ= -44.0658 XY= -0.0602 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5488 YY= 9.8793 ZZ= 4.6696 XY= -0.0602 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8359 ZZZ= 0.0004 XYY= -0.2030 XXY= -8.2205 XXZ= -0.0000 XZZ= 0.7100 YZZ= -1.1973 YYZ= 0.0003 XYZ= -0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5312 YYYY= -469.4465 ZZZZ= -60.1152 XXXY= -3.0643 XXXZ= -0.0781 YYYX= -1.4629 YYYZ= 0.0018 ZZZX= -0.0629 ZZZY= 0.0007 XXYY= -166.9236 XXZZ= -96.1766 YYZZ= -83.7681 XXYZ= 0.0006 YYXZ= 0.0096 ZZXY= 1.5467 N-N= 3.783973553517D+02 E-N=-1.691763472419D+03 KE= 3.982471991628D+02 Exact polarizability: 80.626 0.678 73.325 0.100 -0.001 47.958 Approx polarizability: 92.075 0.646 72.700 0.090 -0.001 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045775 0.000047463 0.005348442 2 6 0.000046625 0.000049799 -0.005398311 3 6 -0.000000099 0.000000289 -0.000059046 4 7 0.000000227 -0.000000196 0.000001314 5 6 0.000000058 -0.000000201 0.000057551 6 8 0.000000065 -0.000000860 -0.000015076 7 6 0.000000666 -0.000000250 -0.000061736 8 1 0.000019704 0.000011931 0.000030932 9 1 -0.000018243 -0.000012379 0.000030931 10 1 0.000000714 0.000000419 -0.000001262 11 8 0.000000088 0.000000549 0.000015815 12 1 0.001312574 0.001504509 0.002662311 13 1 -0.001358327 -0.001552775 0.002745130 14 1 -0.001293309 0.001496224 -0.002637723 15 1 0.001335031 -0.001544521 -0.002719271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398311 RMS 0.001513407 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044381276 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973553519 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000000 -0.000025 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014699337 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32482204D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.08D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31546 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80129 -0.72709 Alpha occ. eigenvalues -- -0.65000 -0.61328 -0.57865 -0.56617 -0.55129 Alpha occ. eigenvalues -- -0.53016 -0.51868 -0.51038 -0.50051 -0.49151 Alpha occ. eigenvalues -- -0.48231 -0.44118 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09789 0.12871 0.14750 Alpha virt. eigenvalues -- 0.16104 0.18183 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21856 0.22557 0.23703 0.25292 0.25355 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39911 0.43300 0.44804 0.46433 0.47174 Alpha virt. eigenvalues -- 0.47720 0.49333 0.50022 0.50225 0.50961 Alpha virt. eigenvalues -- 0.53031 0.53044 0.54262 0.54420 0.57226 Alpha virt. eigenvalues -- 0.58395 0.60547 0.61655 0.62998 0.64004 Alpha virt. eigenvalues -- 0.64195 0.65680 0.66954 0.68997 0.74383 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93993 0.94075 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05108 Alpha virt. eigenvalues -- 1.06162 1.06816 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27718 1.29325 1.33355 1.38910 1.41992 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51764 1.56392 Alpha virt. eigenvalues -- 1.57230 1.58218 1.59196 1.59973 1.62676 Alpha virt. eigenvalues -- 1.63118 1.64785 1.64829 1.67429 1.71063 Alpha virt. eigenvalues -- 1.73211 1.74419 1.75036 1.77182 1.79562 Alpha virt. eigenvalues -- 1.83761 1.84660 1.89209 1.89613 1.92095 Alpha virt. eigenvalues -- 1.95415 1.99038 2.01632 2.02551 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09562 2.11236 2.14300 2.14414 Alpha virt. eigenvalues -- 2.20748 2.26214 2.28284 2.29412 2.30191 Alpha virt. eigenvalues -- 2.30460 2.35804 2.36151 2.40533 2.40645 Alpha virt. eigenvalues -- 2.43198 2.46504 2.48226 2.49568 2.50475 Alpha virt. eigenvalues -- 2.52165 2.56101 2.56837 2.57674 2.61289 Alpha virt. eigenvalues -- 2.65887 2.66255 2.68931 2.70488 2.72344 Alpha virt. eigenvalues -- 2.78490 2.80540 2.80646 2.88152 2.89753 Alpha virt. eigenvalues -- 2.91121 2.94537 2.95297 2.97281 2.97807 Alpha virt. eigenvalues -- 3.00375 3.03634 3.03902 3.04528 3.05684 Alpha virt. eigenvalues -- 3.10668 3.12884 3.14595 3.15117 3.18494 Alpha virt. eigenvalues -- 3.23289 3.23452 3.24656 3.27199 3.29187 Alpha virt. eigenvalues -- 3.29773 3.30310 3.31884 3.32119 3.33620 Alpha virt. eigenvalues -- 3.37084 3.39052 3.41930 3.42542 3.43007 Alpha virt. eigenvalues -- 3.46954 3.48649 3.50964 3.52376 3.58074 Alpha virt. eigenvalues -- 3.59454 3.59763 3.61993 3.62042 3.67365 Alpha virt. eigenvalues -- 3.69367 3.71520 3.73502 3.86464 3.87428 Alpha virt. eigenvalues -- 3.90371 3.92726 3.93380 3.99175 3.99879 Alpha virt. eigenvalues -- 4.08269 4.13092 4.15431 4.17168 4.21467 Alpha virt. eigenvalues -- 4.25294 4.26091 4.30773 4.31681 4.34118 Alpha virt. eigenvalues -- 4.37596 4.42634 4.47423 4.52561 4.54224 Alpha virt. eigenvalues -- 4.63286 4.67432 4.82372 4.86545 4.90596 Alpha virt. eigenvalues -- 4.90716 4.91532 5.04585 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19541 7.20569 22.53687 22.55765 22.65981 Alpha virt. eigenvalues -- 23.29457 23.65153 32.94783 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249637 0.063810 0.003698 -0.090229 0.265938 -0.076414 2 C 0.063810 5.264758 0.265225 -0.116697 0.020105 0.005008 3 C 0.003698 0.265225 4.649398 0.346253 -0.059479 0.001648 4 N -0.090229 -0.116697 0.346253 6.709100 0.309114 -0.113031 5 C 0.265938 0.020105 -0.059479 0.309114 4.659392 0.672306 6 O -0.076414 0.005008 0.001648 -0.113031 0.672306 7.831508 7 C 0.008853 0.002565 -0.051084 0.252414 -0.046152 0.014404 8 H -0.000336 -0.000100 0.004022 -0.034106 -0.006363 0.002085 9 H -0.000315 -0.000107 0.004030 -0.034101 -0.006378 0.002085 10 H -0.000859 0.003833 -0.016162 -0.035263 0.007894 0.000962 11 O 0.006081 -0.079013 0.669568 -0.103825 0.001545 -0.000163 12 H -0.008109 0.378339 -0.013296 0.002509 -0.001222 -0.000048 13 H -0.008715 0.376290 -0.013101 0.002447 -0.001036 -0.000050 14 H 0.376254 -0.008254 -0.000881 0.001803 -0.011664 0.002896 15 H 0.374197 -0.008813 -0.000719 0.001753 -0.011428 0.002771 7 8 9 10 11 12 1 C 0.008853 -0.000336 -0.000315 -0.000859 0.006081 -0.008109 2 C 0.002565 -0.000100 -0.000107 0.003833 -0.079013 0.378339 3 C -0.051084 0.004022 0.004030 -0.016162 0.669568 -0.013296 4 N 0.252414 -0.034106 -0.034101 -0.035263 -0.103825 0.002509 5 C -0.046152 -0.006363 -0.006378 0.007894 0.001545 -0.001222 6 O 0.014404 0.002085 0.002085 0.000962 -0.000163 -0.000048 7 C 4.873074 0.410527 0.410542 0.407300 -0.010206 -0.000106 8 H 0.410527 0.530188 -0.027267 -0.021237 0.000411 -0.000018 9 H 0.410542 -0.027267 0.530156 -0.021239 0.000411 0.000069 10 H 0.407300 -0.021237 -0.021239 0.489452 0.019583 -0.000079 11 O -0.010206 0.000411 0.000411 0.019583 7.841558 0.003005 12 H -0.000106 -0.000018 0.000069 -0.000079 0.003005 0.526974 13 H -0.000109 0.000069 -0.000018 -0.000077 0.002876 -0.013919 14 H -0.000085 0.000115 -0.000070 0.000028 -0.000058 0.000859 15 H -0.000087 -0.000067 0.000111 0.000028 -0.000059 -0.007739 13 14 15 1 C -0.008715 0.376254 0.374197 2 C 0.376290 -0.008254 -0.008813 3 C -0.013101 -0.000881 -0.000719 4 N 0.002447 0.001803 0.001753 5 C -0.001036 -0.011664 -0.011428 6 O -0.000050 0.002896 0.002771 7 C -0.000109 -0.000085 -0.000087 8 H 0.000069 0.000115 -0.000067 9 H -0.000018 -0.000070 0.000111 10 H -0.000077 0.000028 0.000028 11 O 0.002876 -0.000058 -0.000059 12 H -0.013919 0.000859 -0.007739 13 H 0.529297 -0.007732 0.000998 14 H -0.007732 0.529107 -0.014434 15 H 0.000998 -0.014434 0.531370 Mulliken charges: 1 1 C -0.163491 2 C -0.166950 3 C 0.210880 4 N -0.098140 5 C 0.207429 6 O -0.345965 7 C -0.271848 8 H 0.142079 9 H 0.142091 10 H 0.165835 11 O -0.351716 12 H 0.132781 13 H 0.132783 14 H 0.132116 15 H 0.132117 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100742 2 C 0.098613 3 C 0.210880 4 N -0.098140 5 C 0.207429 6 O -0.345965 7 C 0.178157 11 O -0.351716 APT charges: 1 1 C -0.056485 2 C -0.049926 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798202 7 C 0.266927 8 H 0.000842 9 H 0.000876 10 H 0.054658 11 O -0.810240 12 H 0.023536 13 H 0.022044 14 H 0.023488 15 H 0.021993 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011005 2 C -0.004346 3 C 1.123806 4 N -0.938545 5 C 1.115230 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6157 Z= -0.0000 Tot= 1.6159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8561 ZZ= -44.0658 XY= -0.0602 XZ= 0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5488 YY= 9.8793 ZZ= 4.6696 XY= -0.0602 XZ= 0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8359 ZZZ= -0.0004 XYY= -0.2030 XXY= -8.2205 XXZ= 0.0000 XZZ= 0.7100 YZZ= -1.1973 YYZ= -0.0003 XYZ= 0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5312 YYYY= -469.4465 ZZZZ= -60.1152 XXXY= -3.0643 XXXZ= 0.0781 YYYX= -1.4629 YYYZ= -0.0018 ZZZX= 0.0629 ZZZY= -0.0007 XXYY= -166.9236 XXZZ= -96.1766 YYZZ= -83.7681 XXYZ= -0.0006 YYXZ= -0.0096 ZZXY= 1.5467 N-N= 3.783973553519D+02 E-N=-1.691763472419D+03 KE= 3.982471991629D+02 Exact polarizability: 80.626 0.678 73.325 -0.100 0.001 47.958 Approx polarizability: 92.075 0.646 72.700 -0.090 0.001 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045775 0.000047463 -0.005348442 2 6 0.000046625 0.000049799 0.005398311 3 6 -0.000000099 0.000000289 0.000059046 4 7 0.000000227 -0.000000196 -0.000001314 5 6 0.000000058 -0.000000201 -0.000057551 6 8 0.000000065 -0.000000860 0.000015076 7 6 0.000000666 -0.000000250 0.000061736 8 1 -0.000018243 -0.000012379 -0.000030931 9 1 0.000019704 0.000011931 -0.000030932 10 1 0.000000715 0.000000418 0.000001262 11 8 0.000000088 0.000000549 -0.000015815 12 1 -0.001358327 -0.001552775 -0.002745130 13 1 0.001312574 0.001504509 -0.002662311 14 1 0.001335031 -0.001544521 0.002719271 15 1 -0.001293309 0.001496224 0.002637723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398311 RMS 0.001513407 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 36 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044278021 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973450211 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 -0.000000 -0.000166 Rot= 1.000000 0.000054 -0.000000 -0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014698998 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32482251D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82041 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65001 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49154 Alpha occ. eigenvalues -- -0.48227 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09788 0.12870 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19700 0.20254 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39911 0.43300 0.44804 0.46432 0.47181 Alpha virt. eigenvalues -- 0.47719 0.49331 0.50018 0.50223 0.50956 Alpha virt. eigenvalues -- 0.53034 0.53043 0.54283 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60550 0.61655 0.62999 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65681 0.66955 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93993 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47650 1.50562 1.51763 1.56381 Alpha virt. eigenvalues -- 1.57232 1.58226 1.59197 1.59968 1.62678 Alpha virt. eigenvalues -- 1.63120 1.64794 1.64825 1.67425 1.71067 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75035 1.77185 1.79563 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89206 1.89626 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99038 2.01621 2.02559 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11233 2.14297 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26213 2.28286 2.29411 2.30211 Alpha virt. eigenvalues -- 2.30439 2.35793 2.36158 2.40522 2.40654 Alpha virt. eigenvalues -- 2.43206 2.46504 2.48225 2.49565 2.50470 Alpha virt. eigenvalues -- 2.52168 2.56095 2.56832 2.57682 2.61299 Alpha virt. eigenvalues -- 2.65873 2.66284 2.68953 2.70462 2.72335 Alpha virt. eigenvalues -- 2.78488 2.80526 2.80662 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91118 2.94538 2.95298 2.97301 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03633 3.03896 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10668 3.12884 3.14581 3.15129 3.18496 Alpha virt. eigenvalues -- 3.23290 3.23452 3.24659 3.27192 3.29190 Alpha virt. eigenvalues -- 3.29781 3.30310 3.31881 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37083 3.39051 3.41911 3.42557 3.43006 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50964 3.52376 3.58076 Alpha virt. eigenvalues -- 3.59455 3.59766 3.61990 3.62041 3.67362 Alpha virt. eigenvalues -- 3.69371 3.71520 3.73504 3.86463 3.87429 Alpha virt. eigenvalues -- 3.90370 3.92726 3.93380 3.99180 3.99874 Alpha virt. eigenvalues -- 4.08267 4.13090 4.15430 4.17168 4.21446 Alpha virt. eigenvalues -- 4.25245 4.26112 4.30790 4.31703 4.34128 Alpha virt. eigenvalues -- 4.37594 4.42644 4.47426 4.52563 4.54237 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86546 4.90609 Alpha virt. eigenvalues -- 4.90701 4.91531 5.04587 5.06113 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64665 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12362 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89146 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53681 22.55777 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94782 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249619 0.063816 0.003698 -0.090232 0.265947 -0.076416 2 C 0.063816 5.264741 0.265233 -0.116700 0.020107 0.005008 3 C 0.003698 0.265233 4.649388 0.346254 -0.059478 0.001648 4 N -0.090232 -0.116700 0.346254 6.709107 0.309112 -0.113031 5 C 0.265947 0.020107 -0.059478 0.309112 4.659382 0.672309 6 O -0.076416 0.005008 0.001648 -0.113031 0.672309 7.831507 7 C 0.008853 0.002564 -0.051083 0.252412 -0.046153 0.014404 8 H -0.000326 -0.000096 0.003998 -0.034059 -0.006346 0.002068 9 H -0.000325 -0.000111 0.004054 -0.034145 -0.006395 0.002101 10 H -0.000859 0.003834 -0.016162 -0.035262 0.007894 0.000962 11 O 0.006082 -0.079014 0.669570 -0.103825 0.001545 -0.000163 12 H -0.008401 0.377318 -0.013203 0.002482 -0.001133 -0.000049 13 H -0.008419 0.377304 -0.013193 0.002475 -0.001127 -0.000049 14 H 0.375235 -0.008530 -0.000806 0.001780 -0.011554 0.002837 15 H 0.375209 -0.008534 -0.000795 0.001777 -0.011538 0.002831 7 8 9 10 11 12 1 C 0.008853 -0.000326 -0.000325 -0.000859 0.006082 -0.008401 2 C 0.002564 -0.000096 -0.000111 0.003834 -0.079014 0.377318 3 C -0.051083 0.003998 0.004054 -0.016162 0.669570 -0.013203 4 N 0.252412 -0.034059 -0.034145 -0.035262 -0.103825 0.002482 5 C -0.046153 -0.006346 -0.006395 0.007894 0.001545 -0.001133 6 O 0.014404 0.002068 0.002101 0.000962 -0.000163 -0.000049 7 C 4.873103 0.411826 0.409235 0.407299 -0.010206 -0.000111 8 H 0.411826 0.528318 -0.027260 -0.021318 0.000414 -0.000018 9 H 0.409235 -0.027260 0.531998 -0.021157 0.000408 0.000070 10 H 0.407299 -0.021318 -0.021157 0.489451 0.019582 -0.000078 11 O -0.010206 0.000414 0.000408 0.019582 7.841558 0.002944 12 H -0.000111 -0.000018 0.000070 -0.000078 0.002944 0.528127 13 H -0.000105 0.000068 -0.000019 -0.000078 0.002938 -0.013924 14 H -0.000082 0.000111 -0.000069 0.000028 -0.000058 0.000929 15 H -0.000090 -0.000068 0.000115 0.000028 -0.000058 -0.007737 13 14 15 1 C -0.008419 0.375235 0.375209 2 C 0.377304 -0.008530 -0.008534 3 C -0.013193 -0.000806 -0.000795 4 N 0.002475 0.001780 0.001777 5 C -0.001127 -0.011554 -0.011538 6 O -0.000049 0.002837 0.002831 7 C -0.000105 -0.000082 -0.000090 8 H 0.000068 0.000111 -0.000068 9 H -0.000019 -0.000069 0.000115 10 H -0.000078 0.000028 0.000028 11 O 0.002938 -0.000058 -0.000058 12 H -0.013924 0.000929 -0.007737 13 H 0.528165 -0.007738 0.000929 14 H -0.007738 0.530244 -0.014438 15 H 0.000929 -0.014438 0.530254 Mulliken charges: 1 1 C -0.163482 2 C -0.166941 3 C 0.210877 4 N -0.098145 5 C 0.207428 6 O -0.345965 7 C -0.271866 8 H 0.142687 9 H 0.141499 10 H 0.165836 11 O -0.351716 12 H 0.132785 13 H 0.132774 14 H 0.132112 15 H 0.132116 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098618 3 C 0.210877 4 N -0.098145 5 C 0.207428 6 O -0.345965 7 C 0.178156 11 O -0.351716 APT charges: 1 1 C -0.056493 2 C -0.049935 3 C 1.123810 4 N -0.938555 5 C 1.115226 6 O -0.798197 7 C 0.266936 8 H 0.001581 9 H 0.000129 10 H 0.054659 11 O -0.810240 12 H 0.022786 13 H 0.022804 14 H 0.022744 15 H 0.022746 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123810 4 N -0.938555 5 C 1.115226 6 O -0.798197 7 C 0.323305 11 O -0.810240 Electronic spatial extent (au): = 870.7656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0267 Y= -1.6159 Z= 0.0049 Tot= 1.6161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2841 YY= -38.8562 ZZ= -44.0658 XY= -0.0603 XZ= -0.0038 YZ= 0.0120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5487 YY= 9.8792 ZZ= 4.6696 XY= -0.0603 XZ= -0.0038 YZ= 0.0120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5803 YYY= 5.8341 ZZZ= 0.0336 XYY= -0.2034 XXY= -8.2208 XXZ= 0.0093 XZZ= 0.7100 YZZ= -1.1975 YYZ= 0.0400 XYZ= -0.0125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5309 YYYY= -469.4481 ZZZZ= -60.1152 XXXY= -3.0647 XXXZ= 0.0429 YYYX= -1.4643 YYYZ= 0.1812 ZZZX= 0.0263 ZZZY= 0.0951 XXYY= -166.9233 XXZZ= -96.1766 YYZZ= -83.7683 XXYZ= 0.0286 YYXZ= -0.0229 ZZXY= 1.5467 N-N= 3.783973450211D+02 E-N=-1.691763448305D+03 KE= 3.982471992237D+02 Exact polarizability: 80.626 0.679 73.325 -0.063 -0.095 47.958 Approx polarizability: 92.075 0.646 72.700 -0.072 -0.070 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000221 -0.000000609 -0.000046685 2 6 -0.000000033 0.000001017 0.000049986 3 6 -0.000000900 0.000000172 -0.000029868 4 7 0.000000691 0.000003910 0.000052424 5 6 0.000001128 -0.000000261 0.000008479 6 8 -0.000000236 -0.000000956 0.000003690 7 6 -0.000105153 -0.000077041 -0.007621531 8 1 0.002395884 0.001625137 0.003937585 9 1 -0.002289949 -0.001552275 0.003773625 10 1 0.000001489 0.000000425 -0.000113363 11 8 0.000000235 0.000000641 0.000006980 12 1 -0.000013065 -0.000015759 -0.000027117 13 1 0.000011480 0.000016075 -0.000027316 14 1 0.000007834 -0.000007663 0.000016628 15 1 -0.000009186 0.000007187 0.000016482 ------------------------------------------------------------------- Cartesian Forces: Max 0.007621531 RMS 0.001519567 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 37 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044278028 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973450218 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 0.000166 Rot= 1.000000 -0.000054 0.000000 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014698998 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32482251D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.18D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31547 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82041 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65001 -0.61328 -0.57865 -0.56616 -0.55130 Alpha occ. eigenvalues -- -0.53016 -0.51867 -0.51038 -0.50052 -0.49154 Alpha occ. eigenvalues -- -0.48227 -0.44119 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08705 0.09788 0.12870 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18183 0.18747 0.19700 0.20254 Alpha virt. eigenvalues -- 0.21857 0.22557 0.23703 0.25292 0.25354 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39848 Alpha virt. eigenvalues -- 0.39911 0.43300 0.44804 0.46432 0.47181 Alpha virt. eigenvalues -- 0.47719 0.49331 0.50018 0.50223 0.50956 Alpha virt. eigenvalues -- 0.53034 0.53043 0.54283 0.54402 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60550 0.61655 0.62999 0.64003 Alpha virt. eigenvalues -- 0.64194 0.65681 0.66955 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79791 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93993 0.94074 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27717 1.29324 1.33355 1.38910 1.41991 Alpha virt. eigenvalues -- 1.44575 1.47650 1.50562 1.51763 1.56381 Alpha virt. eigenvalues -- 1.57232 1.58226 1.59197 1.59968 1.62678 Alpha virt. eigenvalues -- 1.63120 1.64794 1.64825 1.67425 1.71067 Alpha virt. eigenvalues -- 1.73212 1.74418 1.75035 1.77185 1.79563 Alpha virt. eigenvalues -- 1.83768 1.84658 1.89206 1.89626 1.92080 Alpha virt. eigenvalues -- 1.95417 1.99038 2.01621 2.02559 2.04943 Alpha virt. eigenvalues -- 2.08534 2.09564 2.11233 2.14297 2.14413 Alpha virt. eigenvalues -- 2.20749 2.26213 2.28286 2.29411 2.30211 Alpha virt. eigenvalues -- 2.30439 2.35793 2.36158 2.40522 2.40654 Alpha virt. eigenvalues -- 2.43206 2.46504 2.48225 2.49565 2.50470 Alpha virt. eigenvalues -- 2.52168 2.56095 2.56832 2.57682 2.61299 Alpha virt. eigenvalues -- 2.65873 2.66284 2.68953 2.70462 2.72335 Alpha virt. eigenvalues -- 2.78488 2.80526 2.80662 2.88152 2.89756 Alpha virt. eigenvalues -- 2.91118 2.94538 2.95298 2.97301 2.97809 Alpha virt. eigenvalues -- 3.00359 3.03633 3.03896 3.04530 3.05678 Alpha virt. eigenvalues -- 3.10668 3.12884 3.14581 3.15129 3.18496 Alpha virt. eigenvalues -- 3.23290 3.23452 3.24659 3.27192 3.29190 Alpha virt. eigenvalues -- 3.29781 3.30310 3.31881 3.32116 3.33631 Alpha virt. eigenvalues -- 3.37083 3.39051 3.41911 3.42557 3.43006 Alpha virt. eigenvalues -- 3.46955 3.48639 3.50964 3.52376 3.58076 Alpha virt. eigenvalues -- 3.59455 3.59766 3.61990 3.62041 3.67362 Alpha virt. eigenvalues -- 3.69371 3.71520 3.73504 3.86463 3.87429 Alpha virt. eigenvalues -- 3.90370 3.92726 3.93380 3.99180 3.99874 Alpha virt. eigenvalues -- 4.08267 4.13090 4.15430 4.17168 4.21446 Alpha virt. eigenvalues -- 4.25245 4.26112 4.30790 4.31703 4.34128 Alpha virt. eigenvalues -- 4.37594 4.42644 4.47426 4.52563 4.54237 Alpha virt. eigenvalues -- 4.63302 4.67398 4.82363 4.86546 4.90609 Alpha virt. eigenvalues -- 4.90701 4.91531 5.04587 5.06113 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64665 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12362 6.26628 6.27668 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89146 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53681 22.55777 22.65973 Alpha virt. eigenvalues -- 23.29456 23.65153 32.94782 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249619 0.063816 0.003698 -0.090232 0.265947 -0.076416 2 C 0.063816 5.264741 0.265233 -0.116700 0.020107 0.005008 3 C 0.003698 0.265233 4.649388 0.346254 -0.059478 0.001648 4 N -0.090232 -0.116700 0.346254 6.709107 0.309112 -0.113031 5 C 0.265947 0.020107 -0.059478 0.309112 4.659382 0.672309 6 O -0.076416 0.005008 0.001648 -0.113031 0.672309 7.831507 7 C 0.008853 0.002564 -0.051083 0.252412 -0.046153 0.014404 8 H -0.000325 -0.000111 0.004054 -0.034145 -0.006395 0.002101 9 H -0.000326 -0.000096 0.003998 -0.034059 -0.006346 0.002068 10 H -0.000859 0.003834 -0.016162 -0.035262 0.007894 0.000962 11 O 0.006082 -0.079014 0.669570 -0.103825 0.001545 -0.000163 12 H -0.008419 0.377304 -0.013193 0.002475 -0.001127 -0.000049 13 H -0.008401 0.377318 -0.013203 0.002482 -0.001133 -0.000049 14 H 0.375209 -0.008534 -0.000795 0.001777 -0.011538 0.002831 15 H 0.375235 -0.008530 -0.000806 0.001780 -0.011554 0.002837 7 8 9 10 11 12 1 C 0.008853 -0.000325 -0.000326 -0.000859 0.006082 -0.008419 2 C 0.002564 -0.000111 -0.000096 0.003834 -0.079014 0.377304 3 C -0.051083 0.004054 0.003998 -0.016162 0.669570 -0.013193 4 N 0.252412 -0.034145 -0.034059 -0.035262 -0.103825 0.002475 5 C -0.046153 -0.006395 -0.006346 0.007894 0.001545 -0.001127 6 O 0.014404 0.002101 0.002068 0.000962 -0.000163 -0.000049 7 C 4.873103 0.409235 0.411826 0.407299 -0.010206 -0.000105 8 H 0.409235 0.531998 -0.027260 -0.021157 0.000408 -0.000019 9 H 0.411826 -0.027260 0.528318 -0.021318 0.000414 0.000068 10 H 0.407299 -0.021157 -0.021318 0.489451 0.019582 -0.000078 11 O -0.010206 0.000408 0.000414 0.019582 7.841558 0.002938 12 H -0.000105 -0.000019 0.000068 -0.000078 0.002938 0.528165 13 H -0.000111 0.000070 -0.000018 -0.000078 0.002944 -0.013924 14 H -0.000090 0.000115 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000082 -0.000069 0.000111 0.000028 -0.000058 -0.007738 13 14 15 1 C -0.008401 0.375209 0.375235 2 C 0.377318 -0.008534 -0.008530 3 C -0.013203 -0.000795 -0.000806 4 N 0.002482 0.001777 0.001780 5 C -0.001133 -0.011538 -0.011554 6 O -0.000049 0.002831 0.002837 7 C -0.000111 -0.000090 -0.000082 8 H 0.000070 0.000115 -0.000069 9 H -0.000018 -0.000068 0.000111 10 H -0.000078 0.000028 0.000028 11 O 0.002944 -0.000058 -0.000058 12 H -0.013924 0.000929 -0.007738 13 H 0.528127 -0.007737 0.000929 14 H -0.007737 0.530254 -0.014438 15 H 0.000929 -0.014438 0.530244 Mulliken charges: 1 1 C -0.163482 2 C -0.166941 3 C 0.210877 4 N -0.098145 5 C 0.207428 6 O -0.345965 7 C -0.271866 8 H 0.141499 9 H 0.142687 10 H 0.165836 11 O -0.351716 12 H 0.132774 13 H 0.132785 14 H 0.132116 15 H 0.132112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100746 2 C 0.098618 3 C 0.210877 4 N -0.098145 5 C 0.207428 6 O -0.345965 7 C 0.178156 11 O -0.351716 APT charges: 1 1 C -0.056493 2 C -0.049935 3 C 1.123810 4 N -0.938555 5 C 1.115226 6 O -0.798197 7 C 0.266936 8 H 0.000129 9 H 0.001581 10 H 0.054659 11 O -0.810240 12 H 0.022804 13 H 0.022786 14 H 0.022746 15 H 0.022744 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 2 C -0.004345 3 C 1.123810 4 N -0.938555 5 C 1.115226 6 O -0.798197 7 C 0.323305 11 O -0.810240 Electronic spatial extent (au): = 870.7656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0267 Y= -1.6159 Z= -0.0049 Tot= 1.6161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2841 YY= -38.8562 ZZ= -44.0658 XY= -0.0603 XZ= 0.0038 YZ= -0.0120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5487 YY= 9.8792 ZZ= 4.6696 XY= -0.0603 XZ= 0.0038 YZ= -0.0120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5803 YYY= 5.8341 ZZZ= -0.0336 XYY= -0.2034 XXY= -8.2208 XXZ= -0.0093 XZZ= 0.7100 YZZ= -1.1975 YYZ= -0.0400 XYZ= 0.0125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5309 YYYY= -469.4481 ZZZZ= -60.1152 XXXY= -3.0647 XXXZ= -0.0429 YYYX= -1.4643 YYYZ= -0.1812 ZZZX= -0.0263 ZZZY= -0.0951 XXYY= -166.9233 XXZZ= -96.1766 YYZZ= -83.7683 XXYZ= -0.0286 YYXZ= 0.0229 ZZXY= 1.5467 N-N= 3.783973450218D+02 E-N=-1.691763448306D+03 KE= 3.982471992240D+02 Exact polarizability: 80.626 0.679 73.325 0.063 0.095 47.958 Approx polarizability: 92.075 0.646 72.700 0.072 0.070 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000221 -0.000000609 0.000046685 2 6 -0.000000033 0.000001017 -0.000049986 3 6 -0.000000900 0.000000172 0.000029868 4 7 0.000000691 0.000003910 -0.000052424 5 6 0.000001128 -0.000000261 -0.000008479 6 8 -0.000000236 -0.000000956 -0.000003690 7 6 -0.000105153 -0.000077041 0.007621531 8 1 -0.002289949 -0.001552275 -0.003773625 9 1 0.002395884 0.001625137 -0.003937585 10 1 0.000001489 0.000000425 0.000113363 11 8 0.000000235 0.000000641 -0.000006980 12 1 0.000011480 0.000016075 0.000027316 13 1 -0.000013065 -0.000015759 0.000027117 14 1 -0.000009186 0.000007187 -0.000016482 15 1 0.000007834 -0.000007663 -0.000016628 ------------------------------------------------------------------- Cartesian Forces: Max 0.007621531 RMS 0.001519567 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 37 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044453208 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973625660 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000000 -0.000000 -0.000237 Rot= 1.000000 -0.000059 -0.000000 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014698677 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32484262D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31546 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65001 -0.61327 -0.57865 -0.56617 -0.55131 Alpha occ. eigenvalues -- -0.53016 -0.51868 -0.51037 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08702 0.09791 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18184 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21855 0.22559 0.23703 0.25292 0.25355 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39847 Alpha virt. eigenvalues -- 0.39912 0.43300 0.44804 0.46427 0.47184 Alpha virt. eigenvalues -- 0.47723 0.49332 0.50015 0.50225 0.50957 Alpha virt. eigenvalues -- 0.53029 0.53044 0.54273 0.54418 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62998 0.64004 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79792 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93992 0.94075 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27719 1.29324 1.33355 1.38910 1.41992 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51764 1.56392 Alpha virt. eigenvalues -- 1.57227 1.58215 1.59200 1.59974 1.62677 Alpha virt. eigenvalues -- 1.63120 1.64793 1.64820 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73211 1.74419 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83764 1.84658 1.89194 1.89639 1.92077 Alpha virt. eigenvalues -- 1.95418 1.99039 2.01632 2.02554 2.04943 Alpha virt. eigenvalues -- 2.08531 2.09565 2.11237 2.14299 2.14415 Alpha virt. eigenvalues -- 2.20748 2.26215 2.28285 2.29410 2.30209 Alpha virt. eigenvalues -- 2.30441 2.35803 2.36151 2.40533 2.40645 Alpha virt. eigenvalues -- 2.43203 2.46504 2.48228 2.49563 2.50475 Alpha virt. eigenvalues -- 2.52163 2.56105 2.56840 2.57676 2.61282 Alpha virt. eigenvalues -- 2.65889 2.66254 2.68932 2.70475 2.72355 Alpha virt. eigenvalues -- 2.78488 2.80538 2.80642 2.88157 2.89756 Alpha virt. eigenvalues -- 2.91121 2.94528 2.95299 2.97306 2.97808 Alpha virt. eigenvalues -- 3.00354 3.03609 3.03924 3.04531 3.05680 Alpha virt. eigenvalues -- 3.10666 3.12885 3.14582 3.15132 3.18494 Alpha virt. eigenvalues -- 3.23282 3.23443 3.24673 3.27196 3.29189 Alpha virt. eigenvalues -- 3.29778 3.30313 3.31869 3.32129 3.33631 Alpha virt. eigenvalues -- 3.37080 3.39053 3.41929 3.42540 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48642 3.50964 3.52376 3.58074 Alpha virt. eigenvalues -- 3.59457 3.59762 3.61992 3.62043 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71521 3.73503 3.86463 3.87426 Alpha virt. eigenvalues -- 3.90370 3.92727 3.93380 3.99184 3.99875 Alpha virt. eigenvalues -- 4.08269 4.13088 4.15430 4.17168 4.21472 Alpha virt. eigenvalues -- 4.25294 4.26091 4.30674 4.31743 4.34151 Alpha virt. eigenvalues -- 4.37598 4.42661 4.47414 4.52553 4.54224 Alpha virt. eigenvalues -- 4.63304 4.67388 4.82381 4.86552 4.90609 Alpha virt. eigenvalues -- 4.90699 4.91537 5.04586 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53685 22.55765 22.65983 Alpha virt. eigenvalues -- 23.29456 23.65154 32.94783 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249641 0.063805 0.003702 -0.090231 0.265938 -0.076415 2 C 0.063805 5.264762 0.265225 -0.116699 0.020111 0.005008 3 C 0.003702 0.265225 4.649396 0.346255 -0.059481 0.001648 4 N -0.090231 -0.116699 0.346255 6.709099 0.309115 -0.113031 5 C 0.265938 0.020111 -0.059481 0.309115 4.659389 0.672307 6 O -0.076415 0.005008 0.001648 -0.113031 0.672307 7.831508 7 C 0.008853 0.002565 -0.051084 0.252414 -0.046152 0.014404 8 H -0.000332 -0.000102 0.004023 -0.034089 -0.006374 0.002085 9 H -0.000318 -0.000105 0.004028 -0.034118 -0.006366 0.002084 10 H -0.000859 0.003833 -0.016163 -0.035263 0.007894 0.000962 11 O 0.006081 -0.079013 0.669569 -0.103825 0.001545 -0.000163 12 H -0.008208 0.376076 -0.013076 0.002456 -0.001139 -0.000049 13 H -0.008612 0.378549 -0.013320 0.002500 -0.001121 -0.000049 14 H 0.376463 -0.008729 -0.000792 0.001792 -0.011675 0.002895 15 H 0.373984 -0.008335 -0.000810 0.001764 -0.011417 0.002773 7 8 9 10 11 12 1 C 0.008853 -0.000332 -0.000318 -0.000859 0.006081 -0.008208 2 C 0.002565 -0.000102 -0.000105 0.003833 -0.079013 0.376076 3 C -0.051084 0.004023 0.004028 -0.016163 0.669569 -0.013076 4 N 0.252414 -0.034089 -0.034118 -0.035263 -0.103825 0.002456 5 C -0.046152 -0.006374 -0.006366 0.007894 0.001545 -0.001139 6 O 0.014404 0.002085 0.002084 0.000962 -0.000163 -0.000049 7 C 4.873074 0.410526 0.410542 0.407300 -0.010206 -0.000109 8 H 0.410526 0.530180 -0.027267 -0.021238 0.000411 -0.000018 9 H 0.410542 -0.027267 0.530164 -0.021238 0.000411 0.000069 10 H 0.407300 -0.021238 -0.021238 0.489452 0.019583 -0.000078 11 O -0.010206 0.000411 0.000411 0.019583 7.841558 0.002877 12 H -0.000109 -0.000018 0.000069 -0.000078 0.002877 0.529173 13 H -0.000107 0.000069 -0.000018 -0.000079 0.003004 -0.013920 14 H -0.000086 0.000115 -0.000069 0.000028 -0.000058 0.000926 15 H -0.000086 -0.000067 0.000111 0.000028 -0.000058 -0.007847 13 14 15 1 C -0.008612 0.376463 0.373984 2 C 0.378549 -0.008729 -0.008335 3 C -0.013320 -0.000792 -0.000810 4 N 0.002500 0.001792 0.001764 5 C -0.001121 -0.011675 -0.011417 6 O -0.000049 0.002895 0.002773 7 C -0.000107 -0.000086 -0.000086 8 H 0.000069 0.000115 -0.000067 9 H -0.000018 -0.000069 0.000111 10 H -0.000079 0.000028 0.000028 11 O 0.003004 -0.000058 -0.000058 12 H -0.013920 0.000926 -0.007847 13 H 0.527100 -0.007627 0.000931 14 H -0.007627 0.529215 -0.014434 15 H 0.000931 -0.014434 0.531264 Mulliken charges: 1 1 C -0.163492 2 C -0.166950 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345965 7 C -0.271848 8 H 0.142079 9 H 0.142091 10 H 0.165835 11 O -0.351716 12 H 0.132866 13 H 0.132700 14 H 0.132035 15 H 0.132200 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100744 2 C 0.098616 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345965 7 C 0.178157 11 O -0.351716 APT charges: 1 1 C -0.056490 2 C -0.049931 3 C 1.123807 4 N -0.938545 5 C 1.115231 6 O -0.798202 7 C 0.266927 8 H 0.000886 9 H 0.000832 10 H 0.054658 11 O -0.810240 12 H 0.022339 13 H 0.023245 14 H 0.023209 15 H 0.022276 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011005 2 C -0.004347 3 C 1.123807 4 N -0.938545 5 C 1.115231 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6157 Z= 0.0027 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8793 ZZ= 4.6696 XY= -0.0602 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8357 ZZZ= 0.0378 XYY= -0.2030 XXY= -8.2205 XXZ= 0.0070 XZZ= 0.7100 YZZ= -1.1974 YYZ= 0.0031 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4457 ZZZZ= -60.1150 XXXY= -3.0642 XXXZ= 0.0005 YYYX= -1.4629 YYYZ= -0.0864 ZZZX= 0.0002 ZZZY= -0.0917 XXYY= -166.9236 XXZZ= -96.1765 YYZZ= -83.7678 XXYZ= -0.0139 YYXZ= -0.0001 ZZXY= 1.5467 N-N= 3.783973625660D+02 E-N=-1.691763501116D+03 KE= 3.982471988655D+02 Exact polarizability: 80.626 0.678 73.325 -0.000 0.129 47.958 Approx polarizability: 92.075 0.646 72.700 -0.000 0.115 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045841 0.000048344 -0.005389719 2 6 0.000044993 0.000048823 -0.005336428 3 6 -0.000000093 0.000000051 -0.000063886 4 7 0.000000219 -0.000000180 -0.000019060 5 6 0.000000067 -0.000000450 -0.000063379 6 8 0.000000099 -0.000000823 0.000009502 7 6 0.000000670 -0.000000255 -0.000018921 8 1 0.000005156 0.000002475 0.000006773 9 1 -0.000003695 -0.000002930 0.000006785 10 1 0.000000712 0.000000414 -0.000000363 11 8 0.000000050 0.000000589 0.000009637 12 1 0.001335934 0.001500278 0.002660959 13 1 -0.001381364 -0.001547373 0.002741983 14 1 0.001384583 -0.001569475 0.002769508 15 1 -0.001341490 0.001520513 0.002686611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389719 RMS 0.001519223 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 38 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4044453209 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3973625661 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000000 0.000000 0.000237 Rot= 1.000000 0.000059 0.000000 -0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014698677 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32484262D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.61D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.09D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.17D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.30D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49555 -10.41035 -10.40876 Alpha occ. eigenvalues -- -10.32569 -10.31585 -10.31546 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06942 -0.93099 -0.82040 -0.80128 -0.72708 Alpha occ. eigenvalues -- -0.65001 -0.61327 -0.57865 -0.56617 -0.55131 Alpha occ. eigenvalues -- -0.53016 -0.51868 -0.51037 -0.50052 -0.49151 Alpha occ. eigenvalues -- -0.48232 -0.44118 -0.37999 -0.36689 -0.35149 Alpha virt. eigenvalues -- 0.04876 0.08702 0.09791 0.12871 0.14751 Alpha virt. eigenvalues -- 0.16103 0.18184 0.18747 0.19704 0.20250 Alpha virt. eigenvalues -- 0.21855 0.22559 0.23703 0.25292 0.25355 Alpha virt. eigenvalues -- 0.26531 0.29010 0.32267 0.32792 0.35102 Alpha virt. eigenvalues -- 0.36499 0.37350 0.37852 0.39361 0.39847 Alpha virt. eigenvalues -- 0.39912 0.43300 0.44804 0.46427 0.47184 Alpha virt. eigenvalues -- 0.47723 0.49332 0.50015 0.50225 0.50957 Alpha virt. eigenvalues -- 0.53029 0.53044 0.54273 0.54418 0.57226 Alpha virt. eigenvalues -- 0.58394 0.60547 0.61655 0.62998 0.64004 Alpha virt. eigenvalues -- 0.64194 0.65679 0.66954 0.68997 0.74384 Alpha virt. eigenvalues -- 0.75665 0.76906 0.79792 0.81156 0.82868 Alpha virt. eigenvalues -- 0.86086 0.88367 0.90040 0.93992 0.94075 Alpha virt. eigenvalues -- 0.95910 0.98421 1.01693 1.02973 1.05109 Alpha virt. eigenvalues -- 1.06161 1.06817 1.09310 1.11551 1.12051 Alpha virt. eigenvalues -- 1.12256 1.13735 1.18327 1.19970 1.22173 Alpha virt. eigenvalues -- 1.27719 1.29324 1.33355 1.38910 1.41992 Alpha virt. eigenvalues -- 1.44575 1.47651 1.50562 1.51764 1.56392 Alpha virt. eigenvalues -- 1.57227 1.58215 1.59200 1.59974 1.62677 Alpha virt. eigenvalues -- 1.63120 1.64793 1.64820 1.67425 1.71064 Alpha virt. eigenvalues -- 1.73211 1.74419 1.75036 1.77183 1.79562 Alpha virt. eigenvalues -- 1.83764 1.84658 1.89194 1.89639 1.92077 Alpha virt. eigenvalues -- 1.95418 1.99039 2.01632 2.02554 2.04943 Alpha virt. eigenvalues -- 2.08531 2.09565 2.11237 2.14299 2.14415 Alpha virt. eigenvalues -- 2.20748 2.26215 2.28285 2.29410 2.30209 Alpha virt. eigenvalues -- 2.30441 2.35803 2.36151 2.40533 2.40645 Alpha virt. eigenvalues -- 2.43203 2.46504 2.48228 2.49563 2.50475 Alpha virt. eigenvalues -- 2.52163 2.56105 2.56840 2.57676 2.61282 Alpha virt. eigenvalues -- 2.65889 2.66254 2.68932 2.70475 2.72355 Alpha virt. eigenvalues -- 2.78488 2.80538 2.80642 2.88157 2.89756 Alpha virt. eigenvalues -- 2.91121 2.94528 2.95299 2.97306 2.97808 Alpha virt. eigenvalues -- 3.00354 3.03609 3.03924 3.04531 3.05680 Alpha virt. eigenvalues -- 3.10666 3.12885 3.14582 3.15132 3.18494 Alpha virt. eigenvalues -- 3.23282 3.23443 3.24673 3.27196 3.29189 Alpha virt. eigenvalues -- 3.29778 3.30313 3.31869 3.32129 3.33631 Alpha virt. eigenvalues -- 3.37080 3.39053 3.41929 3.42540 3.43007 Alpha virt. eigenvalues -- 3.46955 3.48642 3.50964 3.52376 3.58074 Alpha virt. eigenvalues -- 3.59457 3.59762 3.61992 3.62043 3.67365 Alpha virt. eigenvalues -- 3.69366 3.71521 3.73503 3.86463 3.87426 Alpha virt. eigenvalues -- 3.90370 3.92727 3.93380 3.99184 3.99875 Alpha virt. eigenvalues -- 4.08269 4.13088 4.15430 4.17168 4.21472 Alpha virt. eigenvalues -- 4.25294 4.26091 4.30674 4.31743 4.34151 Alpha virt. eigenvalues -- 4.37598 4.42661 4.47414 4.52553 4.54224 Alpha virt. eigenvalues -- 4.63304 4.67388 4.82381 4.86552 4.90609 Alpha virt. eigenvalues -- 4.90699 4.91537 5.04586 5.06108 5.16430 Alpha virt. eigenvalues -- 5.19843 5.23360 5.25222 5.33709 5.33838 Alpha virt. eigenvalues -- 5.34798 5.38578 5.41357 5.64666 5.70505 Alpha virt. eigenvalues -- 5.74387 5.78338 5.80404 5.81635 5.95237 Alpha virt. eigenvalues -- 6.12363 6.26628 6.27669 6.45228 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56436 6.63451 6.64079 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98626 7.12335 7.16858 Alpha virt. eigenvalues -- 7.19542 7.20569 22.53685 22.55765 22.65983 Alpha virt. eigenvalues -- 23.29456 23.65154 32.94783 44.03434 44.04075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249641 0.063805 0.003702 -0.090231 0.265938 -0.076415 2 C 0.063805 5.264762 0.265225 -0.116699 0.020111 0.005008 3 C 0.003702 0.265225 4.649396 0.346255 -0.059481 0.001648 4 N -0.090231 -0.116699 0.346255 6.709099 0.309115 -0.113031 5 C 0.265938 0.020111 -0.059481 0.309115 4.659389 0.672307 6 O -0.076415 0.005008 0.001648 -0.113031 0.672307 7.831508 7 C 0.008853 0.002565 -0.051084 0.252414 -0.046152 0.014404 8 H -0.000318 -0.000105 0.004028 -0.034118 -0.006366 0.002084 9 H -0.000332 -0.000102 0.004023 -0.034089 -0.006374 0.002085 10 H -0.000859 0.003833 -0.016163 -0.035263 0.007894 0.000962 11 O 0.006081 -0.079013 0.669569 -0.103825 0.001545 -0.000163 12 H -0.008612 0.378549 -0.013320 0.002500 -0.001121 -0.000049 13 H -0.008208 0.376076 -0.013076 0.002456 -0.001139 -0.000049 14 H 0.373984 -0.008335 -0.000810 0.001764 -0.011417 0.002773 15 H 0.376463 -0.008729 -0.000792 0.001792 -0.011675 0.002895 7 8 9 10 11 12 1 C 0.008853 -0.000318 -0.000332 -0.000859 0.006081 -0.008612 2 C 0.002565 -0.000105 -0.000102 0.003833 -0.079013 0.378549 3 C -0.051084 0.004028 0.004023 -0.016163 0.669569 -0.013320 4 N 0.252414 -0.034118 -0.034089 -0.035263 -0.103825 0.002500 5 C -0.046152 -0.006366 -0.006374 0.007894 0.001545 -0.001121 6 O 0.014404 0.002084 0.002085 0.000962 -0.000163 -0.000049 7 C 4.873074 0.410542 0.410526 0.407300 -0.010206 -0.000107 8 H 0.410542 0.530164 -0.027267 -0.021238 0.000411 -0.000018 9 H 0.410526 -0.027267 0.530180 -0.021238 0.000411 0.000069 10 H 0.407300 -0.021238 -0.021238 0.489452 0.019583 -0.000079 11 O -0.010206 0.000411 0.000411 0.019583 7.841558 0.003004 12 H -0.000107 -0.000018 0.000069 -0.000079 0.003004 0.527100 13 H -0.000109 0.000069 -0.000018 -0.000078 0.002877 -0.013920 14 H -0.000086 0.000111 -0.000067 0.000028 -0.000058 0.000931 15 H -0.000086 -0.000069 0.000115 0.000028 -0.000058 -0.007627 13 14 15 1 C -0.008208 0.373984 0.376463 2 C 0.376076 -0.008335 -0.008729 3 C -0.013076 -0.000810 -0.000792 4 N 0.002456 0.001764 0.001792 5 C -0.001139 -0.011417 -0.011675 6 O -0.000049 0.002773 0.002895 7 C -0.000109 -0.000086 -0.000086 8 H 0.000069 0.000111 -0.000069 9 H -0.000018 -0.000067 0.000115 10 H -0.000078 0.000028 0.000028 11 O 0.002877 -0.000058 -0.000058 12 H -0.013920 0.000931 -0.007627 13 H 0.529173 -0.007847 0.000926 14 H -0.007847 0.531264 -0.014434 15 H 0.000926 -0.014434 0.529215 Mulliken charges: 1 1 C -0.163492 2 C -0.166950 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345965 7 C -0.271848 8 H 0.142091 9 H 0.142079 10 H 0.165835 11 O -0.351716 12 H 0.132700 13 H 0.132866 14 H 0.132200 15 H 0.132035 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100744 2 C 0.098616 3 C 0.210878 4 N -0.098140 5 C 0.207427 6 O -0.345965 7 C 0.178157 11 O -0.351716 APT charges: 1 1 C -0.056490 2 C -0.049931 3 C 1.123807 4 N -0.938545 5 C 1.115231 6 O -0.798202 7 C 0.266927 8 H 0.000832 9 H 0.000886 10 H 0.054658 11 O -0.810240 12 H 0.023245 13 H 0.022339 14 H 0.022276 15 H 0.023209 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011005 2 C -0.004347 3 C 1.123807 4 N -0.938545 5 C 1.115231 6 O -0.798202 7 C 0.323302 11 O -0.810240 Electronic spatial extent (au): = 870.7655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0266 Y= -1.6157 Z= -0.0027 Tot= 1.6160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2842 YY= -38.8560 ZZ= -44.0658 XY= -0.0602 XZ= -0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5489 YY= 9.8793 ZZ= 4.6696 XY= -0.0602 XZ= -0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5802 YYY= 5.8357 ZZZ= -0.0378 XYY= -0.2030 XXY= -8.2205 XXZ= -0.0070 XZZ= 0.7100 YZZ= -1.1974 YYZ= -0.0031 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5313 YYYY= -469.4457 ZZZZ= -60.1150 XXXY= -3.0642 XXXZ= -0.0005 YYYX= -1.4629 YYYZ= 0.0864 ZZZX= -0.0002 ZZZY= 0.0917 XXYY= -166.9236 XXZZ= -96.1765 YYZZ= -83.7678 XXYZ= 0.0139 YYXZ= 0.0001 ZZXY= 1.5467 N-N= 3.783973625661D+02 E-N=-1.691763501116D+03 KE= 3.982471988655D+02 Exact polarizability: 80.626 0.678 73.325 0.000 -0.129 47.958 Approx polarizability: 92.075 0.646 72.700 0.000 -0.115 57.803 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16438. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045841 0.000048344 0.005389719 2 6 0.000044993 0.000048823 0.005336428 3 6 -0.000000093 0.000000051 0.000063886 4 7 0.000000219 -0.000000180 0.000019060 5 6 0.000000067 -0.000000450 0.000063379 6 8 0.000000099 -0.000000823 -0.000009502 7 6 0.000000670 -0.000000255 0.000018921 8 1 -0.000003695 -0.000002930 -0.000006785 9 1 0.000005156 0.000002475 -0.000006773 10 1 0.000000712 0.000000414 0.000000363 11 8 0.000000050 0.000000589 -0.000009637 12 1 -0.001381364 -0.001547373 -0.002741983 13 1 0.001335934 0.001500278 -0.002660959 14 1 -0.001341490 0.001520513 -0.002686611 15 1 0.001384583 -0.001569475 -0.002769508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005389719 RMS 0.001519223 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 38 step-down number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3973659978 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.3902826832 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= -0.000167 0.000011 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014698394 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32472547D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.14D+00 5.60D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.20D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.43D-03 1.43D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.84D-05 8.12D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.19D-07 5.21D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.32D-10 4.58D-06. 18 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.04D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.97D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 338 with 48 vectors. Isotropic polarizability for W= 0.000000 67.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24146 -19.24096 -14.49555 -10.41035 -10.40877 Alpha occ. eigenvalues -- -10.32582 -10.31586 -10.31547 -1.18328 -1.16133 Alpha occ. eigenvalues -- -1.06941 -0.93096 -0.82026 -0.80128 -0.72703 Alpha occ. eigenvalues -- -0.64997 -0.61333 -0.57865 -0.56599 -0.55167 Alpha occ. eigenvalues -- -0.53017 -0.51867 -0.51035 -0.50055 -0.49037 Alpha occ. eigenvalues -- -0.48265 -0.44119 -0.37998 -0.36697 -0.35150 Alpha virt. eigenvalues -- 0.04876 0.08713 0.09790 0.12886 0.14749 Alpha virt. eigenvalues -- 0.16111 0.18174 0.18684 0.19650 0.20301 Alpha virt. eigenvalues -- 0.21858 0.22561 0.23706 0.25296 0.25340 Alpha virt. eigenvalues -- 0.26515 0.29026 0.32260 0.32790 0.35108 Alpha virt. eigenvalues -- 0.36500 0.37349 0.37854 0.39359 0.39847 Alpha virt. eigenvalues -- 0.39910 0.43295 0.44801 0.46439 0.47183 Alpha virt. eigenvalues -- 0.47713 0.49322 0.50014 0.50241 0.50944 Alpha virt. eigenvalues -- 0.53035 0.53161 0.54269 0.54403 0.57240 Alpha virt. eigenvalues -- 0.58263 0.60541 0.61588 0.63011 0.64004 Alpha virt. eigenvalues -- 0.64167 0.65702 0.66970 0.68996 0.74385 Alpha virt. eigenvalues -- 0.75670 0.76897 0.79784 0.81157 0.82863 Alpha virt. eigenvalues -- 0.86092 0.88359 0.90036 0.93991 0.94078 Alpha virt. eigenvalues -- 0.95917 0.98412 1.01715 1.02975 1.05108 Alpha virt. eigenvalues -- 1.06160 1.06815 1.09310 1.11550 1.12048 Alpha virt. eigenvalues -- 1.12254 1.13730 1.18336 1.19965 1.22164 Alpha virt. eigenvalues -- 1.27717 1.29345 1.33345 1.38914 1.41990 Alpha virt. eigenvalues -- 1.44608 1.47631 1.50577 1.51759 1.56384 Alpha virt. eigenvalues -- 1.57268 1.58125 1.59203 1.59947 1.62681 Alpha virt. eigenvalues -- 1.63120 1.64778 1.64794 1.67418 1.71113 Alpha virt. eigenvalues -- 1.73158 1.74407 1.75056 1.77218 1.79560 Alpha virt. eigenvalues -- 1.83767 1.84642 1.89210 1.89635 1.92079 Alpha virt. eigenvalues -- 1.95421 1.99029 2.01651 2.02636 2.04908 Alpha virt. eigenvalues -- 2.08522 2.09563 2.11220 2.14334 2.14361 Alpha virt. eigenvalues -- 2.20750 2.26223 2.28273 2.29446 2.30206 Alpha virt. eigenvalues -- 2.30414 2.35773 2.36179 2.40534 2.40561 Alpha virt. eigenvalues -- 2.43233 2.46505 2.48242 2.49559 2.50567 Alpha virt. eigenvalues -- 2.52064 2.56074 2.56813 2.57654 2.61303 Alpha virt. eigenvalues -- 2.65518 2.66371 2.69036 2.70446 2.72302 Alpha virt. eigenvalues -- 2.78484 2.80551 2.80610 2.88168 2.89758 Alpha virt. eigenvalues -- 2.91153 2.94543 2.95304 2.97186 2.97814 Alpha virt. eigenvalues -- 3.00337 3.03635 3.03893 3.04513 3.05679 Alpha virt. eigenvalues -- 3.10701 3.12762 3.14635 3.15085 3.18511 Alpha virt. eigenvalues -- 3.23272 3.23464 3.24680 3.27192 3.29251 Alpha virt. eigenvalues -- 3.29779 3.30262 3.31871 3.32164 3.33610 Alpha virt. eigenvalues -- 3.37061 3.39031 3.41932 3.42496 3.42804 Alpha virt. eigenvalues -- 3.46955 3.48648 3.50948 3.52375 3.58149 Alpha virt. eigenvalues -- 3.59458 3.59830 3.61983 3.62040 3.67293 Alpha virt. eigenvalues -- 3.69510 3.71429 3.73531 3.86487 3.87448 Alpha virt. eigenvalues -- 3.90386 3.92723 3.93326 3.99185 3.99900 Alpha virt. eigenvalues -- 4.08270 4.13051 4.15431 4.16935 4.21542 Alpha virt. eigenvalues -- 4.25703 4.26030 4.30769 4.31711 4.34051 Alpha virt. eigenvalues -- 4.37526 4.42640 4.47361 4.52637 4.53631 Alpha virt. eigenvalues -- 4.63313 4.67396 4.82367 4.86557 4.90600 Alpha virt. eigenvalues -- 4.90731 4.91482 5.04587 5.06182 5.16407 Alpha virt. eigenvalues -- 5.19869 5.23336 5.25215 5.33694 5.33838 Alpha virt. eigenvalues -- 5.34797 5.38565 5.41350 5.64675 5.70480 Alpha virt. eigenvalues -- 5.74386 5.78402 5.80344 5.81642 5.95228 Alpha virt. eigenvalues -- 6.12379 6.26627 6.27672 6.45227 6.45963 Alpha virt. eigenvalues -- 6.49134 6.56435 6.63440 6.64081 6.81799 Alpha virt. eigenvalues -- 6.89146 6.91033 6.98623 7.12342 7.16852 Alpha virt. eigenvalues -- 7.19546 7.20563 22.53657 22.55426 22.65969 Alpha virt. eigenvalues -- 23.29466 23.65158 32.94759 44.03434 44.04074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250013 0.063387 0.003868 -0.090105 0.265786 -0.076410 2 C 0.063387 5.265740 0.264704 -0.116893 0.020274 0.005003 3 C 0.003868 0.264704 4.649372 0.346578 -0.059511 0.001649 4 N -0.090105 -0.116893 0.346578 6.709060 0.309111 -0.113056 5 C 0.265786 0.020274 -0.059511 0.309111 4.659271 0.672261 6 O -0.076410 0.005003 0.001649 -0.113056 0.672261 7.831626 7 C 0.008850 0.002595 -0.051035 0.251885 -0.046091 0.014507 8 H -0.000336 -0.000094 0.003985 -0.034086 -0.006336 0.002061 9 H -0.000336 -0.000094 0.003985 -0.034086 -0.006336 0.002061 10 H -0.000858 0.003773 -0.016243 -0.035022 0.007844 0.000920 11 O 0.006086 -0.079056 0.669621 -0.103838 0.001543 -0.000163 12 H -0.008399 0.377284 -0.013184 0.002481 -0.001134 -0.000049 13 H -0.008399 0.377284 -0.013184 0.002481 -0.001134 -0.000049 14 H 0.375204 -0.008526 -0.000804 0.001778 -0.011535 0.002835 15 H 0.375204 -0.008526 -0.000804 0.001778 -0.011535 0.002835 7 8 9 10 11 12 1 C 0.008850 -0.000336 -0.000336 -0.000858 0.006086 -0.008399 2 C 0.002595 -0.000094 -0.000094 0.003773 -0.079056 0.377284 3 C -0.051035 0.003985 0.003985 -0.016243 0.669621 -0.013184 4 N 0.251885 -0.034086 -0.034086 -0.035022 -0.103838 0.002481 5 C -0.046091 -0.006336 -0.006336 0.007844 0.001543 -0.001134 6 O 0.014507 0.002061 0.002061 0.000920 -0.000163 -0.000049 7 C 4.874109 0.411075 0.411075 0.406192 -0.010151 -0.000107 8 H 0.411075 0.529322 -0.027349 -0.021135 0.000414 -0.000018 9 H 0.411075 -0.027349 0.529322 -0.021135 0.000414 0.000069 10 H 0.406192 -0.021135 -0.021135 0.490565 0.019401 -0.000078 11 O -0.010151 0.000414 0.000414 0.019401 7.841719 0.002943 12 H -0.000107 -0.000018 0.000069 -0.000078 0.002943 0.528143 13 H -0.000107 0.000069 -0.000018 -0.000078 0.002943 -0.013923 14 H -0.000086 0.000113 -0.000068 0.000028 -0.000058 0.000929 15 H -0.000086 -0.000068 0.000113 0.000028 -0.000058 -0.007738 13 14 15 1 C -0.008399 0.375204 0.375204 2 C 0.377284 -0.008526 -0.008526 3 C -0.013184 -0.000804 -0.000804 4 N 0.002481 0.001778 0.001778 5 C -0.001134 -0.011535 -0.011535 6 O -0.000049 0.002835 0.002835 7 C -0.000107 -0.000086 -0.000086 8 H 0.000069 0.000113 -0.000068 9 H -0.000018 -0.000068 0.000113 10 H -0.000078 0.000028 0.000028 11 O 0.002943 -0.000058 -0.000058 12 H -0.013923 0.000929 -0.007738 13 H 0.528143 -0.007738 0.000929 14 H -0.007738 0.530249 -0.014438 15 H 0.000929 -0.014438 0.530249 Mulliken charges: 1 1 C -0.163554 2 C -0.166858 3 C 0.211002 4 N -0.098067 5 C 0.207520 6 O -0.346028 7 C -0.272624 8 H 0.142384 9 H 0.142384 10 H 0.165796 11 O -0.351758 12 H 0.132784 13 H 0.132784 14 H 0.132118 15 H 0.132118 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100681 2 C 0.098710 3 C 0.211002 4 N -0.098067 5 C 0.207520 6 O -0.346028 7 C 0.177940 11 O -0.351758 APT charges: 1 1 C -0.056602 2 C -0.049795 3 C 1.123064 4 N -0.938524 5 C 1.115478 6 O -0.798474 7 C 0.266528 8 H 0.001176 9 H 0.001176 10 H 0.054806 11 O -0.809936 12 H 0.022803 13 H 0.022803 14 H 0.022748 15 H 0.022748 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011105 2 C -0.004188 3 C 1.123064 4 N -0.938524 5 C 1.115478 6 O -0.798474 7 C 0.323686 11 O -0.809936 Electronic spatial extent (au): = 870.7878 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0258 Y= -1.6163 Z= 0.0000 Tot= 1.6165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2775 YY= -38.8580 ZZ= -44.0713 XY= -0.0588 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5419 YY= 9.8776 ZZ= 4.6643 XY= -0.0588 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5641 YYY= 5.8192 ZZZ= 0.0000 XYY= -0.1910 XXY= -8.2003 XXZ= 0.0000 XZZ= 0.7209 YZZ= -1.2133 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.5905 YYYY= -469.5205 ZZZZ= -60.0593 XXXY= -3.0143 XXXZ= -0.0000 YYYX= -1.3576 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -166.8798 XXZZ= -96.1888 YYZZ= -83.8005 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.5765 N-N= 3.783902826832D+02 E-N=-1.691747841126D+03 KE= 3.982440997052D+02 Exact polarizability: 80.682 0.609 73.332 0.000 -0.000 47.904 Approx polarizability: 92.161 0.593 72.707 0.000 -0.000 57.748 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16440. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008971 -0.000006529 0.000000000 2 6 -0.000005651 -0.000006073 -0.000000000 3 6 -0.000063237 0.000051456 -0.000000000 4 7 -0.000004465 -0.000006380 0.000000000 5 6 -0.000036405 -0.000055233 0.000000000 6 8 0.000029640 0.000015447 -0.000000000 7 6 -0.007597147 0.000487202 -0.000000000 8 1 0.000999748 0.000746247 0.001909082 9 1 0.000999748 0.000746247 -0.001909082 10 1 0.005647460 -0.001939687 -0.000000000 11 8 0.000021859 -0.000050911 -0.000000000 12 1 0.000003470 0.000005973 0.000009114 13 1 0.000003470 0.000005973 -0.000009113 14 1 -0.000003729 0.000003133 -0.000005098 15 1 -0.000003729 0.000003133 0.000005098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007597147 RMS 0.001520438 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 39 step-up number 1 Standard basis: def2TZVP (5D, 7F) 290 basis functions, 464 primitive gaussians, 330 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4114915377 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 378.4044092601 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 290 RedAO= T EigKep= 7.36D-05 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Initial guess from the checkpoint file: "/scratch/webmo-77271/373/Gau-949562.chk" B after Tr= 0.000167 -0.000011 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -400.014696706 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 290 NBasis= 290 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 290 NOA= 30 NOB= 30 NVA= 260 NVB= 260 **** Warning!!: The largest alpha MO coefficient is 0.32490976D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 7 Len= 274 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1829693752. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.63D-14 2.08D-09 XBig12= 3.72D+01 3.99D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.63D-14 2.08D-09 XBig12= 6.13D+00 5.62D-01. 45 vectors produced by pass 2 Test12= 1.63D-14 2.08D-09 XBig12= 1.81D-01 8.19D-02. 45 vectors produced by pass 3 Test12= 1.63D-14 2.08D-09 XBig12= 2.44D-03 1.42D-02. 45 vectors produced by pass 4 Test12= 1.63D-14 2.08D-09 XBig12= 1.83D-05 8.05D-04. 45 vectors produced by pass 5 Test12= 1.63D-14 2.08D-09 XBig12= 1.18D-07 5.14D-05. 45 vectors produced by pass 6 Test12= 1.63D-14 2.08D-09 XBig12= 7.28D-10 4.57D-06. 19 vectors produced by pass 7 Test12= 1.63D-14 2.08D-09 XBig12= 5.03D-12 3.51D-07. 4 vectors produced by pass 8 Test12= 1.63D-14 2.08D-09 XBig12= 2.88D-14 2.96D-08. 1 vectors produced by pass 9 Test12= 1.63D-14 2.08D-09 XBig12= 1.45D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24147 -19.24095 -14.49556 -10.41035 -10.40874 Alpha occ. eigenvalues -- -10.32555 -10.31584 -10.31546 -1.18328 -1.16132 Alpha occ. eigenvalues -- -1.06943 -0.93102 -0.82056 -0.80128 -0.72713 Alpha occ. eigenvalues -- -0.65005 -0.61322 -0.57866 -0.56633 -0.55094 Alpha occ. eigenvalues -- -0.53015 -0.51867 -0.51041 -0.50049 -0.49262 Alpha occ. eigenvalues -- -0.48199 -0.44119 -0.38000 -0.36682 -0.35147 Alpha virt. eigenvalues -- 0.04876 0.08699 0.09787 0.12855 0.14753 Alpha virt. eigenvalues -- 0.16095 0.18190 0.18802 0.19766 0.20198 Alpha virt. eigenvalues -- 0.21855 0.22553 0.23701 0.25288 0.25369 Alpha virt. eigenvalues -- 0.26548 0.28994 0.32274 0.32793 0.35096 Alpha virt. eigenvalues -- 0.36498 0.37350 0.37851 0.39362 0.39849 Alpha virt. eigenvalues -- 0.39913 0.43306 0.44807 0.46427 0.47180 Alpha virt. eigenvalues -- 0.47727 0.49341 0.50022 0.50208 0.50975 Alpha virt. eigenvalues -- 0.52914 0.53042 0.54286 0.54402 0.57213 Alpha virt. eigenvalues -- 0.58517 0.60555 0.61732 0.62984 0.64003 Alpha virt. eigenvalues -- 0.64227 0.65657 0.66940 0.68997 0.74382 Alpha virt. eigenvalues -- 0.75659 0.76915 0.79799 0.81154 0.82872 Alpha virt. eigenvalues -- 0.86079 0.88374 0.90044 0.93994 0.94071 Alpha virt. eigenvalues -- 0.95902 0.98431 1.01671 1.02972 1.05111 Alpha virt. eigenvalues -- 1.06162 1.06819 1.09310 1.11552 1.12054 Alpha virt. eigenvalues -- 1.12261 1.13740 1.18319 1.19974 1.22181 Alpha virt. eigenvalues -- 1.27718 1.29303 1.33365 1.38905 1.41993 Alpha virt. eigenvalues -- 1.44542 1.47670 1.50548 1.51766 1.56397 Alpha virt. eigenvalues -- 1.57191 1.58298 1.59191 1.60007 1.62677 Alpha virt. eigenvalues -- 1.63113 1.64794 1.64872 1.67434 1.71011 Alpha virt. eigenvalues -- 1.73271 1.74431 1.75015 1.77149 1.79567 Alpha virt. eigenvalues -- 1.83770 1.84675 1.89206 1.89615 1.92080 Alpha virt. eigenvalues -- 1.95411 1.99049 2.01606 2.02465 2.04974 Alpha virt. eigenvalues -- 2.08545 2.09565 2.11248 2.14269 2.14460 Alpha virt. eigenvalues -- 2.20746 2.26206 2.28302 2.29377 2.30217 Alpha virt. eigenvalues -- 2.30461 2.35831 2.36119 2.40506 2.40743 Alpha virt. eigenvalues -- 2.43171 2.46505 2.48214 2.49566 2.50381 Alpha virt. eigenvalues -- 2.52272 2.56126 2.56865 2.57699 2.61292 Alpha virt. eigenvalues -- 2.66154 2.66291 2.68832 2.70478 2.72374 Alpha virt. eigenvalues -- 2.78491 2.80528 2.80680 2.88138 2.89753 Alpha virt. eigenvalues -- 2.91095 2.94537 2.95278 2.97419 2.97810 Alpha virt. eigenvalues -- 3.00381 3.03629 3.03899 3.04552 3.05677 Alpha virt. eigenvalues -- 3.10633 3.13000 3.14548 3.15156 3.18483 Alpha virt. eigenvalues -- 3.23309 3.23452 3.24634 3.27196 3.29126 Alpha virt. eigenvalues -- 3.29775 3.30363 3.31891 3.32069 3.33654 Alpha virt. eigenvalues -- 3.37092 3.39071 3.41921 3.42593 3.43222 Alpha virt. eigenvalues -- 3.46955 3.48634 3.50979 3.52380 3.57996 Alpha virt. eigenvalues -- 3.59454 3.59696 3.62003 3.62034 3.67435 Alpha virt. eigenvalues -- 3.69222 3.71617 3.73477 3.86437 3.87411 Alpha virt. eigenvalues -- 3.90354 3.92731 3.93433 3.99177 3.99851 Alpha virt. eigenvalues -- 4.08264 4.13123 4.15429 4.17393 4.21392 Alpha virt. eigenvalues -- 4.24898 4.26143 4.30775 4.31696 4.34157 Alpha virt. eigenvalues -- 4.37647 4.42635 4.47430 4.52459 4.54961 Alpha virt. eigenvalues -- 4.63293 4.67400 4.82361 4.86531 4.90619 Alpha virt. eigenvalues -- 4.90668 4.91586 5.04588 5.06035 5.16453 Alpha virt. eigenvalues -- 5.19817 5.23384 5.25229 5.33724 5.33837 Alpha virt. eigenvalues -- 5.34798 5.38591 5.41364 5.64656 5.70532 Alpha virt. eigenvalues -- 5.74388 5.78270 5.80468 5.81628 5.95246 Alpha virt. eigenvalues -- 6.12346 6.26629 6.27665 6.45230 6.45964 Alpha virt. eigenvalues -- 6.49133 6.56438 6.63462 6.64076 6.81799 Alpha virt. eigenvalues -- 6.89147 6.91034 6.98628 7.12328 7.16865 Alpha virt. eigenvalues -- 7.19537 7.20574 22.53699 22.56132 22.65978 Alpha virt. eigenvalues -- 23.29447 23.65149 32.94805 44.03435 44.04077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249218 0.064248 0.003527 -0.090361 0.266113 -0.076421 2 C 0.064248 5.263735 0.265767 -0.116504 0.019937 0.005013 3 C 0.003527 0.265767 4.649406 0.345921 -0.059445 0.001648 4 N -0.090361 -0.116504 0.345921 6.709160 0.309121 -0.113007 5 C 0.266113 0.019937 -0.059445 0.309121 4.659489 0.672354 6 O -0.076421 0.005013 0.001648 -0.113007 0.672354 7.831392 7 C 0.008854 0.002533 -0.051139 0.252943 -0.046213 0.014299 8 H -0.000315 -0.000114 0.004066 -0.034122 -0.006405 0.002109 9 H -0.000315 -0.000114 0.004066 -0.034122 -0.006405 0.002109 10 H -0.000858 0.003893 -0.016082 -0.035502 0.007945 0.001006 11 O 0.006077 -0.078972 0.669522 -0.103812 0.001547 -0.000164 12 H -0.008421 0.377338 -0.013213 0.002476 -0.001126 -0.000049 13 H -0.008421 0.377338 -0.013213 0.002476 -0.001126 -0.000049 14 H 0.375241 -0.008538 -0.000797 0.001778 -0.011558 0.002833 15 H 0.375241 -0.008538 -0.000797 0.001778 -0.011558 0.002833 7 8 9 10 11 12 1 C 0.008854 -0.000315 -0.000315 -0.000858 0.006077 -0.008421 2 C 0.002533 -0.000114 -0.000114 0.003893 -0.078972 0.377338 3 C -0.051139 0.004066 0.004066 -0.016082 0.669522 -0.013213 4 N 0.252943 -0.034122 -0.034122 -0.035502 -0.103812 0.002476 5 C -0.046213 -0.006405 -0.006405 0.007945 0.001547 -0.001126 6 O 0.014299 0.002109 0.002109 0.001006 -0.000164 -0.000049 7 C 4.872110 0.409995 0.409995 0.408385 -0.010264 -0.000108 8 H 0.409995 0.531012 -0.027187 -0.021337 0.000409 -0.000018 9 H 0.409995 -0.027187 0.531012 -0.021337 0.000409 0.000069 10 H 0.408385 -0.021337 -0.021337 0.488321 0.019767 -0.000078 11 O -0.010264 0.000409 0.000409 0.019767 7.841394 0.002939 12 H -0.000108 -0.000018 0.000069 -0.000078 0.002939 0.528150 13 H -0.000108 0.000069 -0.000018 -0.000078 0.002939 -0.013924 14 H -0.000087 0.000114 -0.000069 0.000028 -0.000058 0.000928 15 H -0.000087 -0.000069 0.000114 0.000028 -0.000058 -0.007737 13 14 15 1 C -0.008421 0.375241 0.375241 2 C 0.377338 -0.008538 -0.008538 3 C -0.013213 -0.000797 -0.000797 4 N 0.002476 0.001778 0.001778 5 C -0.001126 -0.011558 -0.011558 6 O -0.000049 0.002833 0.002833 7 C -0.000108 -0.000087 -0.000087 8 H 0.000069 0.000114 -0.000069 9 H -0.000018 -0.000069 0.000114 10 H -0.000078 0.000028 0.000028 11 O 0.002939 -0.000058 -0.000058 12 H -0.013924 0.000928 -0.007737 13 H 0.528150 -0.007737 0.000928 14 H -0.007737 0.530249 -0.014439 15 H 0.000928 -0.014439 0.530249 Mulliken charges: 1 1 C -0.163408 2 C -0.167023 3 C 0.210763 4 N -0.098225 5 C 0.207329 6 O -0.345905 7 C -0.271110 8 H 0.141792 9 H 0.141792 10 H 0.165899 11 O -0.351673 12 H 0.132774 13 H 0.132774 14 H 0.132110 15 H 0.132110 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100812 2 C 0.098525 3 C 0.210763 4 N -0.098225 5 C 0.207329 6 O -0.345905 7 C 0.178373 11 O -0.351673 APT charges: 1 1 C -0.056385 2 C -0.050073 3 C 1.124542 4 N -0.938571 5 C 1.114988 6 O -0.797931 7 C 0.267323 8 H 0.000542 9 H 0.000542 10 H 0.054507 11 O -0.810540 12 H 0.022786 13 H 0.022786 14 H 0.022741 15 H 0.022741 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010903 2 C -0.004501 3 C 1.124542 4 N -0.938571 5 C 1.114988 6 O -0.797931 7 C 0.322915 11 O -0.810540 Electronic spatial extent (au): = 870.7432 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0274 Y= -1.6155 Z= -0.0000 Tot= 1.6157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2907 YY= -38.8543 ZZ= -44.0602 XY= -0.0614 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5556 YY= 9.8808 ZZ= 4.6748 XY= -0.0614 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5964 YYY= 5.8497 ZZZ= -0.0000 XYY= -0.2144 XXY= -8.2409 XXZ= -0.0000 XZZ= 0.6993 YZZ= -1.1815 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.4718 YYYY= -469.3740 ZZZZ= -60.1700 XXXY= -3.1144 XXXZ= 0.0000 YYYX= -1.5663 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -166.9660 XXZZ= -96.1644 YYZZ= -83.7356 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.5174 N-N= 3.784044092601D+02 E-N=-1.691779088897D+03 KE= 3.982502986317D+02 Exact polarizability: 80.570 0.746 73.317 -0.000 0.000 48.011 Approx polarizability: 91.990 0.698 72.692 -0.000 0.000 57.856 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 20700 LenC2= 6678 LenP2D= 16437. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009526 0.000005362 -0.000000000 2 6 0.000005585 0.000008000 0.000000000 3 6 0.000061782 -0.000050390 0.000000000 4 7 0.000004117 0.000010740 -0.000000000 5 6 0.000037144 0.000054998 -0.000000000 6 8 -0.000029360 -0.000016933 0.000000000 7 6 0.007874817 -0.000631913 0.000000000 8 1 -0.000982118 -0.000730061 -0.001870438 9 1 -0.000982118 -0.000730061 0.001870438 10 1 -0.005953889 0.002046299 0.000000000 11 8 -0.000021138 0.000052427 0.000000000 12 1 -0.000005026 -0.000005651 -0.000008899 13 1 -0.000005026 -0.000005651 0.000008898 14 1 0.000002377 -0.000003583 0.000005245 15 1 0.000002377 -0.000003583 -0.000005245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874817 RMS 0.001578017 NDeriv= 39 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 39 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 2 ID= 27 Difference= 1.9223385364D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 1 ID= 8 Difference= 1.1006897699D-02 Recovering previously computed normal modes. 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 -- 53.7435 88.8308 123.3265 Red. masses -- 1.0223 1.7848 6.5081 Frc consts -- 0.0017 0.0083 0.0583 IR Inten -- 0.1502 0.0021 15.6962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 -0.00 -0.16 -0.00 0.00 -0.15 2 6 0.00 0.00 -0.01 0.00 -0.00 0.16 -0.00 -0.00 -0.15 3 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.03 4 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.20 5 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.03 6 8 -0.00 0.00 0.01 0.00 -0.00 0.08 0.00 0.00 0.35 7 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.29 8 1 0.50 -0.03 -0.28 0.03 -0.00 -0.01 0.06 0.07 -0.36 9 1 -0.50 0.03 -0.28 -0.03 0.00 -0.01 -0.06 -0.07 -0.36 10 1 0.00 0.00 0.58 -0.00 -0.00 0.03 0.00 -0.00 -0.24 11 8 -0.00 -0.00 -0.02 0.00 0.00 -0.08 -0.00 -0.00 0.34 12 1 0.01 0.00 -0.02 -0.22 -0.19 0.38 0.01 0.13 -0.22 13 1 -0.01 -0.00 -0.02 0.22 0.19 0.38 -0.01 -0.13 -0.22 14 1 -0.01 0.01 0.03 0.22 -0.19 -0.38 0.01 -0.13 -0.22 15 1 0.01 -0.01 0.03 -0.22 0.19 -0.38 -0.01 0.13 -0.22 4 5 6 A" A' A' Frequencies -- 220.4061 288.1627 393.6519 Red. masses -- 3.4933 3.1732 9.1351 Frc consts -- 0.1000 0.1552 0.8340 IR Inten -- 0.7661 4.6714 26.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.08 0.01 0.01 -0.00 0.04 -0.13 -0.00 2 6 -0.00 -0.00 -0.08 0.01 -0.02 0.00 -0.05 -0.12 -0.00 3 6 -0.00 -0.00 0.10 -0.06 -0.02 0.00 0.00 -0.05 0.00 4 7 -0.00 -0.00 0.36 -0.06 -0.01 -0.00 0.01 -0.24 0.00 5 6 -0.00 0.00 0.11 -0.06 0.02 -0.00 0.02 -0.06 -0.00 6 8 -0.00 0.00 -0.05 -0.11 0.15 0.00 -0.16 0.39 0.00 7 6 0.00 0.00 -0.18 0.33 -0.02 0.00 -0.06 -0.31 -0.00 8 1 0.01 0.36 -0.34 0.47 -0.19 -0.01 -0.06 -0.29 -0.01 9 1 -0.01 -0.36 -0.34 0.47 -0.19 0.01 -0.06 -0.29 0.01 10 1 0.00 0.00 -0.31 0.45 0.33 -0.00 -0.07 -0.37 0.00 11 8 -0.00 -0.00 -0.05 -0.10 -0.11 -0.00 0.19 0.42 -0.00 12 1 0.01 0.15 -0.17 0.02 -0.03 0.00 -0.01 -0.14 -0.00 13 1 -0.01 -0.15 -0.17 0.02 -0.03 -0.00 -0.01 -0.14 0.00 14 1 0.01 -0.16 -0.18 0.02 0.02 0.00 0.00 -0.16 0.00 15 1 -0.01 0.16 -0.18 0.02 0.02 -0.00 0.00 -0.16 -0.00 7 8 9 A' A" A" Frequencies -- 573.9630 582.8930 587.7101 Red. masses -- 3.9973 2.8137 2.0874 Frc consts -- 0.7759 0.5633 0.4248 IR Inten -- 0.2327 0.6767 3.4677 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.13 0.00 0.00 0.00 -0.05 -0.00 -0.00 0.06 2 6 0.18 -0.13 -0.00 0.00 -0.00 0.09 -0.00 -0.00 0.01 3 6 -0.13 -0.04 -0.00 0.00 -0.00 0.31 0.00 -0.00 0.06 4 7 -0.13 -0.00 -0.00 -0.00 0.00 -0.07 0.00 0.00 -0.13 5 6 -0.12 0.04 0.00 -0.00 0.00 -0.15 0.00 -0.00 0.24 6 8 -0.04 -0.20 -0.00 -0.00 -0.00 0.06 -0.00 0.00 -0.10 7 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.08 -0.09 -0.00 0.01 -0.05 0.02 0.00 -0.12 0.05 9 1 0.08 -0.09 0.00 -0.01 0.05 0.02 -0.00 0.12 0.05 10 1 0.07 0.17 0.00 -0.00 0.00 0.02 -0.00 0.00 0.05 11 8 -0.04 0.20 0.00 0.00 0.00 -0.13 0.00 -0.00 -0.02 12 1 0.32 -0.26 0.00 0.08 0.55 -0.26 0.14 0.20 -0.17 13 1 0.32 -0.26 -0.00 -0.08 -0.55 -0.26 -0.14 -0.20 -0.17 14 1 0.32 0.26 0.00 0.08 0.18 0.02 0.14 -0.49 -0.28 15 1 0.32 0.26 -0.00 -0.08 -0.18 0.02 -0.14 0.49 -0.28 10 11 12 A' A' A' Frequencies -- 606.5057 685.7458 725.6768 Red. masses -- 9.1355 6.0068 5.1671 Frc consts -- 1.9799 1.6643 1.6032 IR Inten -- 4.3000 47.8102 0.2237 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 0.00 0.24 -0.27 -0.00 0.07 -0.27 -0.00 2 6 -0.05 0.21 0.00 0.24 0.29 0.00 -0.06 -0.26 -0.00 3 6 -0.27 0.06 0.00 -0.01 0.24 0.00 -0.16 -0.01 0.00 4 7 0.00 -0.18 -0.00 -0.01 -0.00 -0.00 0.00 0.05 -0.00 5 6 0.28 0.06 0.00 -0.02 -0.24 0.00 0.16 -0.02 -0.00 6 8 0.35 0.03 -0.00 -0.16 -0.01 -0.00 0.16 0.10 -0.00 7 6 -0.00 -0.35 0.00 -0.04 -0.01 -0.00 0.00 0.28 0.00 8 1 -0.01 -0.32 -0.01 -0.11 0.07 0.01 -0.01 0.28 0.00 9 1 -0.01 -0.32 0.01 -0.11 0.07 -0.01 -0.01 0.28 -0.00 10 1 0.01 -0.32 0.00 -0.09 -0.15 -0.00 0.00 0.28 -0.00 11 8 -0.35 0.02 -0.00 -0.15 0.00 -0.00 -0.17 0.10 -0.00 12 1 0.04 0.11 0.01 0.15 0.33 0.03 -0.01 -0.31 0.00 13 1 0.04 0.11 -0.01 0.15 0.33 -0.03 -0.01 -0.31 -0.00 14 1 -0.05 0.10 -0.01 0.15 -0.31 0.03 0.02 -0.33 0.00 15 1 -0.05 0.10 0.01 0.15 -0.31 -0.03 0.02 -0.33 -0.00 13 14 15 A" A' A' Frequencies -- 843.3018 969.6949 1030.5604 Red. masses -- 1.6069 2.1894 2.0480 Frc consts -- 0.6733 1.2130 1.2815 IR Inten -- 10.6925 22.7113 6.0245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 -0.02 0.10 0.00 -0.21 0.03 -0.00 2 6 -0.00 -0.00 -0.08 -0.03 -0.10 0.00 0.21 0.03 0.00 3 6 -0.00 -0.00 0.13 -0.02 0.08 0.00 -0.02 -0.03 -0.00 4 7 0.00 0.00 -0.06 0.20 0.00 0.00 0.00 -0.01 0.00 5 6 -0.00 -0.00 0.13 -0.02 -0.08 -0.00 0.02 -0.03 0.00 6 8 -0.00 -0.00 -0.03 -0.08 0.01 -0.00 0.00 0.02 -0.00 7 6 -0.00 -0.00 -0.01 0.10 -0.01 0.00 0.00 0.02 -0.00 8 1 0.00 -0.05 0.01 -0.23 0.32 0.05 -0.00 0.03 -0.00 9 1 -0.00 0.05 0.01 -0.23 0.32 -0.05 -0.00 0.03 0.00 10 1 0.00 -0.00 0.01 -0.12 -0.63 -0.00 -0.00 0.02 0.00 11 8 0.00 0.00 -0.03 -0.08 -0.01 -0.00 -0.01 0.02 0.00 12 1 -0.44 -0.10 0.19 0.09 -0.19 -0.01 0.44 -0.18 0.01 13 1 0.44 0.10 0.19 0.09 -0.19 0.01 0.44 -0.18 -0.01 14 1 -0.43 0.10 0.19 0.09 0.19 -0.01 -0.44 -0.18 -0.01 15 1 0.43 -0.10 0.19 0.09 0.19 0.01 -0.44 -0.18 0.01 16 17 18 A" A' A' Frequencies -- 1034.3013 1104.1480 1147.0733 Red. masses -- 2.4029 7.8684 2.4809 Frc consts -- 1.5145 5.6518 1.9233 IR Inten -- 0.0073 17.3810 111.3305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.19 0.11 0.24 0.00 -0.06 0.08 0.00 2 6 0.00 0.00 -0.19 -0.11 0.24 0.00 -0.05 -0.09 -0.00 3 6 -0.00 -0.00 0.16 -0.10 -0.32 -0.00 0.10 0.20 0.00 4 7 0.00 -0.00 -0.00 0.01 -0.32 0.00 0.01 -0.01 -0.00 5 6 0.00 -0.00 -0.16 0.10 -0.33 0.00 0.09 -0.18 -0.00 6 8 0.00 0.00 0.03 -0.07 0.03 0.00 -0.02 0.03 0.00 7 6 0.00 0.00 0.01 -0.00 0.34 -0.00 -0.13 0.00 0.00 8 1 0.01 0.05 -0.01 0.01 0.31 0.00 0.22 -0.29 -0.08 9 1 -0.01 -0.05 -0.01 0.01 0.31 -0.00 0.22 -0.29 0.08 10 1 -0.00 -0.00 -0.03 0.01 0.38 0.00 0.06 0.56 -0.00 11 8 -0.00 0.00 -0.03 0.06 0.03 0.00 -0.02 -0.03 0.00 12 1 -0.17 -0.41 0.13 0.01 0.11 0.01 0.15 -0.20 -0.03 13 1 0.17 0.41 0.13 0.01 0.11 -0.01 0.15 -0.20 0.03 14 1 0.18 -0.41 -0.13 -0.00 0.12 -0.01 0.15 0.21 -0.03 15 1 -0.18 0.41 -0.13 -0.00 0.12 0.01 0.15 0.21 0.03 19 20 21 A" A" A" Frequencies -- 1162.0121 1178.8457 1257.6067 Red. masses -- 1.3326 1.2466 1.1154 Frc consts -- 1.0602 1.0206 1.0393 IR Inten -- 0.8568 1.1123 0.0059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.00 0.05 -0.00 -0.00 -0.06 2 6 -0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.00 0.05 3 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.09 0.00 -0.00 0.04 4 7 -0.00 -0.00 -0.08 -0.00 -0.00 0.01 0.00 -0.00 0.00 5 6 0.00 -0.00 0.03 0.00 0.00 -0.09 -0.00 0.00 -0.04 6 8 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.14 0.00 -0.00 0.03 -0.00 0.00 -0.00 8 1 0.12 0.61 -0.19 0.02 0.11 -0.03 -0.00 -0.02 0.01 9 1 -0.12 -0.61 -0.19 -0.02 -0.11 -0.03 0.00 0.02 0.01 10 1 0.00 0.00 -0.32 -0.00 -0.00 -0.06 -0.00 0.00 0.01 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 12 1 0.08 -0.05 -0.01 -0.31 0.37 -0.00 0.44 -0.25 -0.02 13 1 -0.08 0.05 -0.01 0.31 -0.37 -0.00 -0.44 0.25 -0.02 14 1 0.03 0.06 0.00 -0.32 -0.37 0.00 -0.43 -0.24 0.02 15 1 -0.03 -0.06 0.00 0.32 0.37 0.00 0.43 0.24 0.02 22 23 24 A' A' A' Frequencies -- 1293.2038 1324.7043 1332.5257 Red. masses -- 1.7172 1.8807 2.9808 Frc consts -- 1.6920 1.9445 3.1184 IR Inten -- 7.4370 28.3526 152.0150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.06 0.00 0.08 0.11 0.00 -0.03 -0.15 0.00 2 6 0.16 -0.05 -0.00 0.07 -0.11 -0.00 -0.05 0.15 -0.00 3 6 -0.02 -0.03 0.00 -0.02 -0.01 -0.00 -0.08 -0.10 -0.00 4 7 0.01 -0.06 -0.00 0.16 -0.01 -0.00 0.26 -0.00 -0.00 5 6 0.01 -0.01 -0.00 -0.03 0.03 0.00 -0.09 0.12 0.00 6 8 0.02 0.02 0.00 -0.05 -0.02 -0.00 -0.03 -0.01 -0.00 7 6 -0.00 0.03 0.00 -0.08 0.01 0.00 -0.11 0.01 0.00 8 1 0.01 0.02 -0.00 0.19 -0.13 -0.10 0.29 -0.17 -0.15 9 1 0.01 0.02 0.00 0.19 -0.13 0.10 0.29 -0.17 0.15 10 1 -0.00 0.04 0.00 -0.01 0.20 -0.00 -0.01 0.26 0.00 11 8 -0.03 0.02 -0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 12 1 -0.30 0.38 -0.01 -0.32 0.27 -0.01 0.25 -0.28 0.08 13 1 -0.30 0.38 0.01 -0.32 0.27 0.01 0.25 -0.28 -0.08 14 1 0.30 0.38 0.02 -0.35 -0.29 -0.01 0.21 0.22 0.08 15 1 0.30 0.38 -0.02 -0.35 -0.29 0.01 0.21 0.22 -0.08 25 26 27 A' A' A' Frequencies -- 1438.8884 1463.7650 1475.2935 Red. masses -- 1.8485 1.0768 1.9788 Frc consts -- 2.2549 1.3594 2.5376 IR Inten -- 62.8530 1.3009 178.1321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.04 -0.03 0.00 -0.02 0.04 -0.00 2 6 0.01 0.01 0.00 0.04 0.02 -0.00 0.03 0.04 0.00 3 6 -0.05 -0.08 0.00 0.01 0.02 -0.00 -0.04 -0.12 0.00 4 7 0.02 0.14 0.00 -0.02 -0.01 -0.00 -0.02 0.20 0.00 5 6 0.05 -0.08 -0.00 0.01 -0.01 0.00 0.05 -0.13 -0.00 6 8 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 7 6 -0.01 -0.18 -0.00 0.01 0.00 0.00 -0.02 0.02 -0.00 8 1 -0.17 0.43 -0.14 -0.05 -0.00 0.03 0.28 -0.28 -0.05 9 1 -0.17 0.43 0.14 -0.05 -0.00 -0.03 0.28 -0.28 0.05 10 1 0.26 0.62 -0.00 0.01 0.02 -0.00 -0.21 -0.55 0.00 11 8 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 12 1 -0.06 0.01 0.04 -0.28 -0.28 0.31 -0.19 -0.12 0.19 13 1 -0.06 0.01 -0.04 -0.28 -0.28 -0.31 -0.19 -0.12 -0.19 14 1 0.04 0.02 -0.01 -0.28 0.27 0.31 0.14 -0.06 -0.13 15 1 0.04 0.02 0.01 -0.28 0.27 -0.31 0.14 -0.06 0.13 28 29 30 A' A" A' Frequencies -- 1487.5281 1495.5331 1515.5596 Red. masses -- 1.1882 1.0384 1.1195 Frc consts -- 1.5491 1.3684 1.5150 IR Inten -- 1.3096 11.7705 25.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 -0.00 4 7 -0.01 0.07 0.00 -0.00 0.00 -0.02 0.05 0.05 -0.00 5 6 0.02 -0.05 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 6 8 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 7 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.03 0.02 -0.00 8 1 0.10 -0.04 -0.05 -0.36 0.33 0.05 -0.40 -0.38 0.40 9 1 0.10 -0.04 0.05 0.36 -0.33 0.05 -0.40 -0.38 -0.40 10 1 -0.06 -0.15 -0.00 -0.00 -0.00 0.72 0.09 0.23 0.00 11 8 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 12 1 0.24 0.27 -0.30 -0.00 0.00 0.00 0.02 0.04 -0.03 13 1 0.24 0.27 0.30 0.00 -0.00 0.00 0.02 0.04 0.03 14 1 -0.25 0.29 0.31 -0.00 -0.00 -0.00 0.00 0.01 0.01 15 1 -0.25 0.29 -0.31 0.00 0.00 -0.00 0.00 0.01 -0.01 31 32 33 A' A' A' Frequencies -- 1816.6841 1883.7918 3075.7598 Red. masses -- 12.6699 12.0019 1.0330 Frc consts -- 24.6368 25.0938 5.7576 IR Inten -- 832.8726 32.5087 21.3677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.00 0.03 0.03 0.00 0.00 -0.00 0.00 2 6 -0.05 0.03 -0.00 -0.03 0.04 0.00 -0.00 -0.00 -0.00 3 6 0.51 -0.26 0.00 0.54 -0.22 -0.00 0.00 0.00 -0.00 4 7 -0.07 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 5 6 0.52 0.26 -0.00 -0.53 -0.21 0.00 -0.00 0.00 0.00 6 8 -0.34 -0.15 0.00 0.32 0.13 -0.00 0.00 0.00 0.00 7 6 0.02 -0.00 -0.00 0.01 -0.03 0.00 -0.01 -0.05 -0.00 8 1 0.02 0.06 -0.01 -0.07 0.11 -0.03 0.29 0.20 0.51 9 1 0.02 0.06 0.01 -0.07 0.11 0.03 0.29 0.20 -0.51 10 1 0.01 -0.07 -0.00 0.07 0.13 -0.00 -0.44 0.15 -0.00 11 8 -0.34 0.15 0.00 -0.32 0.13 -0.00 -0.00 0.00 0.00 12 1 0.05 -0.07 0.01 0.05 -0.06 0.03 0.00 0.00 0.00 13 1 0.05 -0.07 -0.01 0.05 -0.06 -0.03 0.00 0.00 -0.00 14 1 0.05 0.07 0.01 -0.05 -0.06 -0.03 -0.00 0.00 -0.00 15 1 0.05 0.07 -0.01 -0.05 -0.06 0.03 -0.00 0.00 0.00 34 35 36 A' A' A" Frequencies -- 3099.6303 3106.6797 3140.3780 Red. masses -- 1.0603 1.0630 1.1058 Frc consts -- 6.0020 6.0445 6.4254 IR Inten -- 11.0065 1.0851 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 -0.03 0.04 -0.00 -0.00 0.00 0.07 2 6 -0.03 -0.04 -0.00 0.03 0.04 0.00 0.00 0.00 -0.07 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 7 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 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.19 0.22 0.41 -0.19 -0.21 -0.40 0.20 0.23 0.40 13 1 0.19 0.22 -0.41 -0.19 -0.21 0.40 -0.20 -0.23 0.40 14 1 0.19 -0.21 0.40 0.19 -0.22 0.41 -0.19 0.22 -0.40 15 1 0.19 -0.21 -0.40 0.19 -0.22 -0.41 0.19 -0.22 -0.40 37 38 39 A" A" A' Frequencies -- 3148.3029 3155.8915 3182.1597 Red. masses -- 1.1054 1.1033 1.1045 Frc consts -- 6.4552 6.4744 6.5898 IR Inten -- 10.2825 3.0315 0.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -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 7 -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 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.09 0.01 -0.00 8 1 0.34 0.23 0.57 0.00 0.00 0.00 0.14 0.11 0.27 9 1 -0.34 -0.23 0.57 -0.00 -0.00 0.00 0.14 0.11 -0.27 10 1 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.84 -0.29 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 -0.00 0.20 0.22 0.40 0.00 0.00 0.00 13 1 0.00 0.00 -0.00 -0.20 -0.22 0.40 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 0.20 -0.23 0.40 -0.00 0.00 -0.00 15 1 -0.00 0.00 0.00 -0.20 0.23 0.40 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 113.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 576.969577 797.478832 1341.021590 X 0.999937 -0.011197 0.000000 Y 0.011197 0.999937 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15012 0.10861 0.06459 Rotational constants (GHZ): 3.12797 2.26306 1.34580 Zero-point vibrational energy 317575.3 (Joules/Mol) 75.90231 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.32 127.81 177.44 317.12 414.60 (Kelvin) 566.38 825.80 838.65 845.58 872.63 986.64 1044.09 1213.32 1395.17 1482.75 1488.13 1588.62 1650.38 1671.88 1696.10 1809.42 1860.63 1905.95 1917.21 2070.24 2106.03 2122.62 2140.22 2151.74 2180.55 2613.80 2710.36 4425.33 4459.68 4469.82 4518.30 4529.71 4540.62 4578.42 Zero-point correction= 0.120958 (Hartree/Particle) Thermal correction to Energy= 0.128569 Thermal correction to Enthalpy= 0.129514 Thermal correction to Gibbs Free Energy= 0.088100 Sum of electronic and zero-point Energies= -399.893808 Sum of electronic and thermal Energies= -399.886197 Sum of electronic and thermal Enthalpies= -399.885252 Sum of electronic and thermal Free Energies= -399.926666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.679 26.450 87.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.084 Rotational 0.889 2.981 27.914 Vibrational 78.901 20.489 19.164 Vibration 1 0.596 1.976 4.675 Vibration 2 0.602 1.957 3.686 Vibration 3 0.610 1.930 3.048 Vibration 4 0.647 1.810 1.956 Vibration 5 0.685 1.696 1.485 Vibration 6 0.761 1.484 0.986 Vibration 7 0.930 1.088 0.497 Vibration 8 0.940 1.068 0.480 Vibration 9 0.945 1.058 0.471 Vibration 10 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.299753D-40 -40.523237 -93.308201 Total V=0 0.129881D+16 15.113547 34.800228 Vib (Bot) 0.225641D-53 -53.646583 -123.525821 Vib (Bot) 1 0.384502D+01 0.584899 1.346779 Vib (Bot) 2 0.231504D+01 0.364558 0.839425 Vib (Bot) 3 0.165575D+01 0.218995 0.504254 Vib (Bot) 4 0.897297D+00 -0.047064 -0.108368 Vib (Bot) 5 0.664292D+00 -0.177641 -0.409033 Vib (Bot) 6 0.454870D+00 -0.342113 -0.787744 Vib (Bot) 7 0.267094D+00 -0.573336 -1.320154 Vib (Bot) 8 0.260666D+00 -0.583916 -1.344517 Vib (Bot) 9 0.257276D+00 -0.589601 -1.357607 Vib (Bot) 10 0.244548D+00 -0.611637 -1.408346 Vib (V=0) 0.977690D+02 1.990201 4.582608 Vib (V=0) 1 0.437739D+01 0.641216 1.476453 Vib (V=0) 2 0.286842D+01 0.457642 1.053760 Vib (V=0) 3 0.222960D+01 0.348226 0.801821 Vib (V=0) 4 0.152720D+01 0.183896 0.423437 Vib (V=0) 5 0.133143D+01 0.124320 0.286257 Vib (V=0) 6 0.117595D+01 0.070388 0.162075 Vib (V=0) 7 0.106687D+01 0.028111 0.064727 Vib (V=0) 8 0.106387D+01 0.026888 0.061911 Vib (V=0) 9 0.106231D+01 0.026251 0.060444 Vib (V=0) 10 0.105660D+01 0.023911 0.055056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.472440D+08 7.674346 17.670836 Rotational 0.281190D+06 5.449000 12.546785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000661 -0.000000000 0.000000250 2 6 0.000000916 -0.000000000 0.000000045 3 6 0.000000385 0.000000000 0.000000295 4 7 0.000000043 0.000000000 -0.000000207 5 6 -0.000000070 -0.000000000 -0.000000356 6 8 -0.000000765 0.000000000 -0.000000092 7 6 -0.000000209 0.000000000 -0.000000689 8 1 -0.000000220 -0.000000004 -0.000000735 9 1 -0.000000220 0.000000004 -0.000000735 10 1 0.000000412 0.000000000 -0.000000686 11 8 0.000000677 -0.000000000 0.000000009 12 1 0.000000126 -0.000000073 0.000000792 13 1 0.000000126 0.000000073 0.000000792 14 1 -0.000000269 -0.000000109 0.000000659 15 1 -0.000000269 0.000000109 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000916 RMS 0.000000408 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- C 0.7412923560051 -1.6190086285039 0.0000000000000 C -0.7849749908872 -1.5978707349864 0.0000000000000 C -1.1634347421464 -0.1295643228799 -0.0000000000000 N 0.0071934189143 0.6120119260148 -0.0000000000000 C 1.1548995384901 -0.1606858389274 -0.0000000000000 O 2.2706776646263 0.2852817722811 -0.0000000000000 C 0.0416667161259 2.0565192551577 -0.0000000000000 H 0.5642453761028 2.4185872779115 0.8847756781771 H 0.5642453761028 2.4185872779115 -0.8847756781771 H -0.9853979680172 2.4136362712200 -0.0000000000000 O -2.2708884413986 0.3357714169216 -0.0000000000000 H -1.2280328715098 -2.0681541621746 -0.8771715915342 H -1.2280328715098 -2.0681541621746 0.8771715915342 H 1.1710003319848 -2.1012037034244 0.8773188263021 H 1.1710003319848 -2.1012037034244 -0.8773188263021 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = 0.029377 Inertia moments : X= 576.96958 , Y= 797.47883 , Z= 1341.02159 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with Z from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 39 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable QUARTIC force constant i= 24,j= 24,k= 38,l= 38 - Fjjii = -13.12524690 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 23,j= 23,k= 36,l= 36 - Fjjii is NULL while Fiijj = 2.76891919 cm^-1 WARNING: Unreliable CUBIC force constant i= 22,j= 20,k= 24 - Fjik = -1.01991463 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 22,j= 1,k= 23 - Fjik and Fijk differ by 11.5% WARNING: Unreliable QUARTIC force constant i= 35,j= 35,k= 24,l= 24 - Fjjii = 0.80570491 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 34,j= 34,k= 23,l= 23 - Fjjii = 2.61282770 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 37,l= 37 - Fjjii = -4.28169734 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 21,j= 21,k= 23,l= 23 - Fjjii is NULL while Fiijj = 1.03769991 cm^-1 WARNING: Unreliable CUBIC force constant i= 21,j= 6,k= 23 - Fjik is NULL while Fijk = -0.54419906 cm^-1 WARNING: Unreliable CUBIC force constant i= 21,j= 1,k= 23 - Fjik and Fijk differ by 12.1% WARNING: Unreliable QUARTIC force constant i= 20,j= 20,k= 37,l= 37 - Fjjii is NULL while Fiijj = 3.83958376 cm^-1 WARNING: Unreliable CUBIC force constant i= 20,j= 22,k= 24 - Fjik = -1.01886061 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 20,j= 20,k= 35,l= 35 - Fjjii = -1.19693921 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 20,j= 20,k= 34,l= 34 - Fjjii = -2.02619563 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 20,j= 3,k= 22 - Fjik = 0.30801860 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 19,j= 19,k= 39,l= 39 - Fjjii = -6.24312042 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 33,j= 33,k= 24,l= 24 - Fjjii is NULL while Fiijj = -0.52291802 cm^-1 WARNING: Unreliable QUARTIC force constant i= 33,j= 33,k= 21,l= 21 - Fjjii = 1.05440253 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 18,j= 36,k= 36 - Fjik = -1.63458997 cm^-1 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 18,j= 18,k= 34,l= 34 - Fjjii is NULL while Fiijj = 0.88796059 cm^-1 WARNING: Unreliable QUARTIC force constant i= 18,j= 18,k= 21,l= 21 - Fjjii = 0.40943104 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 18,j= 5,k= 23 - Fjik and Fijk differ by 14.9% WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 39,l= 39 - Fjjii is NULL while Fiijj = 3.86252570 cm^-1 WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 24,l= 24 - Fjjii is NULL while Fiijj = 0.71384415 cm^-1 WARNING: Unreliable CUBIC force constant i= 17,j= 18,k= 24 - Fjik = 0.63358485 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 32,j= 32,k= 24,l= 24 - Fjjii is NULL while Fiijj = 2.13445240 cm^-1 WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 35,l= 35 - Fjjii = -0.88312839 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 15,j= 15,k= 38,l= 38 - Fjjii is NULL while Fiijj = 7.86575361 cm^-1 WARNING: Unreliable QUARTIC force constant i= 15,j= 15,k= 24,l= 24 - Fjjii = -1.94405427 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 15,j= 15,k= 34,l= 34 - Fjjii = -1.48571388 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 15,j= 15,k= 21,l= 21 - Fjjii = -0.33266466 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 31,j= 31,k= 38,l= 38 - Fjjii is NULL while Fiijj = 9.01865087 cm^-1 WARNING: Unreliable QUARTIC force constant i= 31,j= 31,k= 23,l= 23 - Fjjii is NULL while Fiijj = 0.41593864 cm^-1 WARNING: Unreliable QUARTIC force constant i= 30,j= 30,k= 20,l= 20 - Fjjii is NULL while Fiijj = 0.40513414 cm^-1 WARNING: Unreliable QUARTIC force constant i= 30,j= 30,k= 19,l= 19 - Fjjii is NULL while Fiijj = 0.63628814 cm^-1 WARNING: Unreliable QUARTIC force constant i= 30,j= 30,k= 16,l= 16 - Fjjii is NULL while Fiijj = 0.22790004 cm^-1 WARNING: Unreliable QUARTIC force constant i= 29,j= 29,k= 39,l= 39 - Fjjii is NULL while Fiijj = 16.84992615 cm^-1 WARNING: Unreliable QUARTIC force constant i= 29,j= 29,k= 24,l= 24 - Fjjii is NULL while Fiijj = 3.01090848 cm^-1 WARNING: Unreliable QUARTIC force constant i= 29,j= 29,k= 19,l= 19 - Fjjii is NULL while Fiijj = 0.86393046 cm^-1 WARNING: Unreliable CUBIC force constant i= 29,j= 14,k= 30 - Fjik is NULL while Fijk = -0.24600317 cm^-1 WARNING: Unreliable QUARTIC force constant i= 14,j= 14,k= 39,l= 39 - Fjjii is NULL while Fiijj = 10.08512734 cm^-1 WARNING: Unreliable QUARTIC force constant i= 13,j= 13,k= 23,l= 23 - Fjjii = -0.45931102 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 13,j= 5,k= 24 - Fjik and Fijk differ by 10.9% WARNING: Unreliable CUBIC force constant i= 13,j= 1,k= 23 - Fjik and Fijk differ by 15.6% WARNING: Unreliable QUARTIC force constant i= 11,j= 11,k= 37,l= 37 - Fjjii is NULL while Fiijj = 1.62932111 cm^-1 WARNING: Unreliable QUARTIC force constant i= 11,j= 11,k= 34,l= 34 - Fjjii = -1.11356795 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 11,j= 8,k= 18 - Fjik and Fijk differ by 10.3% WARNING: Unreliable CUBIC force constant i= 11,j= 6,k= 16 - Fjik and Fijk differ by 11.0% WARNING: Unreliable CUBIC force constant i= 11,j= 5,k= 13 - Fjik and Fijk differ by 26.5% WARNING: Unreliable QUARTIC force constant i= 10,j= 10,k= 24,l= 24 - Fjjii is NULL while Fiijj = 3.47044613 cm^-1 WARNING: Unreliable QUARTIC force constant i= 10,j= 10,k= 23,l= 23 - Fjjii is NULL while Fiijj = 1.99569194 cm^-1 WARNING: Unreliable QUARTIC force constant i= 10,j= 10,k= 21,l= 21 - Fjjii is NULL while Fiijj = 1.19697850 cm^-1 WARNING: Unreliable QUARTIC force constant i= 10,j= 10,k= 20,l= 20 - Fjjii is NULL while Fiijj = 0.72102502 cm^-1 WARNING: Unreliable QUARTIC force constant i= 10,j= 10,k= 19,l= 19 - Fjjii is NULL while Fiijj = 1.00991203 cm^-1 WARNING: Unreliable CUBIC force constant i= 10,j= 33,k= 35 - Fjik and MEAN(Fijk,Fjik) differ by 12.9% WARNING: Unreliable CUBIC force constant i= 9,j= 6,k= 22 - Fjik = -0.27693278 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 9,j= 6,k= 18 - Fjik and Fijk differ by 22.2% WARNING: Unreliable CUBIC force constant i= 9,j= 6,k= 11 - Fjik and Fijk differ by 14.4% WARNING: Unreliable CUBIC force constant i= 9,j= 5,k= 24 - Fjik and Fijk differ by 29.7% WARNING: Unreliable CUBIC force constant i= 9,j= 5,k= 22 - Fjik and Fijk differ by 14.4% WARNING: Unreliable CUBIC force constant i= 8,j= 6,k= 24 - Fjik and Fijk differ by 17.6% WARNING: Unreliable CUBIC force constant i= 8,j= 6,k= 21 - Fjik = 0.26952190 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 8,j= 5,k= 24 - Fjik = -0.41726456 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 8,j= 5,k= 15 - Fjik and Fijk differ by 12.2% WARNING: Unreliable CUBIC force constant i= 8,j= 4,k= 22 - Fjik is NULL while Fijk = -0.21940936 cm^-1 WARNING: Unreliable CUBIC force constant i= 8,j= 1,k= 23 - Fjik and Fijk differ by 11.2% WARNING: Unreliable QUARTIC force constant i= 28,j= 28,k= 37,l= 37 - Fjjii is NULL while Fiijj = 2.28670587 cm^-1 WARNING: Unreliable QUARTIC force constant i= 28,j= 28,k= 19,l= 19 - Fjjii is NULL while Fiijj = 0.18212540 cm^-1 WARNING: Unreliable QUARTIC force constant i= 28,j= 28,k= 33,l= 33 - Fjjii is NULL while Fiijj = 0.69974219 cm^-1 WARNING: Unreliable QUARTIC force constant i= 28,j= 28,k= 14,l= 14 - Fjjii = 0.14930395 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 38,l= 38 - Fjjii is NULL while Fiijj = 9.06886106 cm^-1 WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 35,l= 35 - Fjjii = -0.68602440 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 21,l= 21 - Fjjii is NULL while Fiijj = 0.21282622 cm^-1 WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 32,l= 32 - Fjjii = 0.15090971 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 7,j= 6,k= 23 - Fjik and Fijk differ by 16.7% WARNING: Unreliable CUBIC force constant i= 7,j= 5,k= 18 - Fjik and Fijk differ by 30.2% WARNING: Unreliable CUBIC force constant i= 6,j= 11,k= 16 - Fjik and MEAN(Fijk,Fjik) differ by 14.7% WARNING: Unreliable CUBIC force constant i= 6,j= 9,k= 11 - Fjik and MEAN(Fijk,Fjik) differ by 19.8% WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 9,l= 9 - Fjjii is NULL while Fiijj = 0.57323352 cm^-1 WARNING: Unreliable CUBIC force constant i= 6,j= 8,k= 11 - Fjik = 0.17627871 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 6,j= 7,k= 23 - Fjik and MEAN(Fijk,Fjik) differ by 12.2% WARNING: Unreliable CUBIC force constant i= 6,j= 6,k= 24 - Fjik and Fijk differ by 50.7% WARNING: Unreliable CUBIC force constant i= 6,j= 5,k= 23 - Fjik and Fijk differ by 17.0% WARNING: Unreliable CUBIC force constant i= 6,j= 4,k= 24 - Fjik and Fijk differ by 11.2% WARNING: Unreliable CUBIC force constant i= 6,j= 4,k= 16 - Fjik and Fijk differ by 13.4% WARNING: Unreliable CUBIC force constant i= 6,j= 4,k= 7 - Fjik and Fijk differ by 10.2% WARNING: Unreliable CUBIC force constant i= 6,j= 26,k= 28 - Fjik = -0.12158689 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 24 - Fjik and Fijk differ by 180.8% WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 23 - Fjik is NULL while Fijk = 0.28871207 cm^-1 WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 22 - Fjik = -0.20825818 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 20 - Fjik and Fijk differ by 17.6% WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 19 - Fjik is NULL while Fijk = 0.19502402 cm^-1 WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 18 - Fjik and Fijk differ by 157.1% WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 17 - Fjik is NULL while Fijk = 0.14060468 cm^-1 WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 15 - Fjik = 0.30557437 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 14 - Fjik and Fijk differ by 12.6% WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 13 - Fjik and Fijk differ by 31.9% WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 12 - Fjik and Fijk differ by 13.8% WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 11 - Fjik is NULL while Fijk = -0.47976066 cm^-1 WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 9 - Fjik and Fijk differ by 24.8% WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 8 - Fjik and Fijk differ by 18.6% WARNING: Unreliable CUBIC force constant i= 6,j= 1,k= 7 - Fjik and Fijk differ by 12.0% WARNING: Unreliable QUARTIC force constant i= 5,j= 5,k= 24,l= 24 - Fjjii = -5.42742118 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 5,j= 9,k= 24 - Fjik and MEAN(Fijk,Fjik) differ by 11.8% WARNING: Unreliable CUBIC force constant i= 5,j= 8,k= 24 - Fjik = -0.41012534 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 5,j= 5,k= 24 - Fjik and Fijk differ by 32.6% WARNING: Unreliable CUBIC force constant i= 5,j= 5,k= 18 - Fjik and Fijk differ by 24.0% WARNING: Unreliable CUBIC force constant i= 5,j= 4,k= 24 - Fjik and Fijk differ by 19.2% WARNING: Unreliable CUBIC force constant i= 5,j= 4,k= 23 - Fjik and Fijk differ by 11.5% WARNING: Unreliable CUBIC force constant i= 5,j= 1,k= 23 - Fjik and Fijk differ by 39.1% WARNING: Unreliable CUBIC force constant i= 5,j= 1,k= 19 - Fjik and Fijk differ by 25.1% WARNING: Unreliable CUBIC force constant i= 5,j= 1,k= 16 - Fjik = 0.17684747 cm^-1 while Fijk is NULL WARNING: Unreliable CUBIC force constant i= 5,j= 1,k= 11 - Fjik and Fijk differ by 10.9% WARNING: Unreliable CUBIC force constant i= 5,j= 1,k= 9 - Fjik and Fijk differ by 17.6% WARNING: Unreliable CUBIC force constant i= 5,j= 1,k= 8 - Fjik and Fijk differ by 16.4% WARNING: Unreliable QUARTIC force constant i= 4,j= 4,k= 19,l= 19 - Fjjii is NULL while Fiijj = -0.24187667 cm^-1 WARNING: Unreliable CUBIC force constant i= 4,j= 8,k= 22 - Fjik = -0.21933706 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 4,j= 6,k= 16 - Fjik and MEAN(Fijk,Fjik) differ by 10.6% WARNING: Unreliable CUBIC force constant i= 4,j= 6,k= 7 - Fjik and MEAN(Fijk,Fjik) differ by 10.4% WARNING: Unreliable CUBIC force constant i= 4,j= 4,k= 24 - Fjik is NULL while Fijk = 0.41732526 cm^-1 WARNING: Unreliable CUBIC force constant i= 4,j= 4,k= 18 - Fjik is NULL while Fijk = -0.17059568 cm^-1 WARNING: Unreliable CUBIC force constant i= 4,j= 4,k= 15 - Fjik and Fijk differ by 26.5% WARNING: Unreliable CUBIC force constant i= 4,j= 1,k= 23 - Fjik and Fijk differ by 14.3% WARNING: Unreliable CUBIC force constant i= 3,j= 20,k= 22 - Fjik = 0.30872695 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 3,j= 3,k= 4,l= 4 - Fjjii is NULL while Fiijj = -0.04583819 cm^-1 WARNING: Unreliable QUARTIC force constant i= 2,j= 2,k= 4,l= 4 - Fjjii is NULL while Fiijj = -0.02811829 cm^-1 WARNING: Unreliable QUARTIC force constant i= 27,j= 27,k= 4,l= 4 - Fjjii is NULL while Fiijj = -0.06571526 cm^-1 WARNING: Unreliable QUARTIC force constant i= 26,j= 26,k= 23,l= 23 - Fjjii is NULL while Fiijj = -0.25021970 cm^-1 WARNING: Unreliable QUARTIC force constant i= 26,j= 26,k= 29,l= 29 - Fjjii is NULL while Fiijj = -0.34188034 cm^-1 WARNING: Unreliable QUARTIC force constant i= 26,j= 26,k= 14,l= 14 - Fjjii is NULL while Fiijj = -0.23562650 cm^-1 WARNING: Unreliable CUBIC force constant i= 26,j= 6,k= 28 - Fjik = -0.11841913 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable QUARTIC force constant i= 26,j= 26,k= 2,l= 2 - Fjjii is NULL while Fiijj = 0.01262513 cm^-1 WARNING: Unreliable CUBIC force constant i= 26,j= 26,k= 23 - Fjik and Fijk differ by 14.1% WARNING: Unreliable QUARTIC force constant i= 25,j= 25,k= 4,l= 4 - Fjjii is NULL while Fiijj = -0.04715842 cm^-1 WARNING: Unreliable CUBIC force constant i= 25,j= 25,k= 22 - Fjik is NULL while Fijk = 0.14390128 cm^-1 WARNING: Unreliable CUBIC force constant i= 25,j= 25,k= 3 - Fjik and Fijk differ by 16.7% WARNING: Unreliable CUBIC force constant i= 1,j= 16,k= 23 - Fjik and MEAN(Fijk,Fjik) differ by 13.1% WARNING: Unreliable CUBIC force constant i= 1,j= 8,k= 23 - Fjik and MEAN(Fijk,Fjik) differ by 13.6% WARNING: Unreliable CUBIC force constant i= 1,j= 8,k= 8 - Fjik and Fijk differ by 16.6% WARNING: Unreliable CUBIC force constant i= 1,j= 6,k= 24 - Fjik = -0.32021111 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 1,j= 6,k= 15 - Fjik and MEAN(Fijk,Fjik) differ by 45.8% WARNING: Unreliable CUBIC force constant i= 1,j= 6,k= 13 - Fjik and MEAN(Fijk,Fjik) differ by 10.3% WARNING: Unreliable CUBIC force constant i= 1,j= 6,k= 11 - Fjik is NULL while MEAN(Fijk,Fjik) = -0.23988033 cm^-1 WARNING: Unreliable CUBIC force constant i= 1,j= 6,k= 9 - Fjik and MEAN(Fijk,Fjik) differ by 20.6% WARNING: Unreliable CUBIC force constant i= 1,j= 6,k= 8 - Fjik and MEAN(Fijk,Fjik) differ by 16.2% WARNING: Unreliable CUBIC force constant i= 1,j= 6,k= 7 - Fjik and MEAN(Fijk,Fjik) differ by 10.6% WARNING: Unreliable CUBIC force constant i= 1,j= 6,k= 6 - Fjik and Fijk differ by 11.5% WARNING: Unreliable CUBIC force constant i= 1,j= 5,k= 23 - Fjik and MEAN(Fijk,Fjik) differ by 23.1% WARNING: Unreliable CUBIC force constant i= 1,j= 5,k= 19 - Fjik and MEAN(Fijk,Fjik) differ by 10.2% WARNING: Unreliable CUBIC force constant i= 1,j= 5,k= 16 - Fjik = 0.17727793 cm^-1 while MEAN(Fijk,Fjik) is NULL WARNING: Unreliable CUBIC force constant i= 1,j= 5,k= 9 - Fjik and MEAN(Fijk,Fjik) differ by 11.2% WARNING: Unreliable CUBIC force constant i= 1,j= 5,k= 8 - Fjik and MEAN(Fijk,Fjik) differ by 10.8% WARNING: Unreliable CUBIC force constant i= 1,j= 5,k= 5 - Fjik and Fijk differ by 10.9% WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 3,l= 3 - Fjjii = -0.03405208 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 2,l= 2 - Fjjii = -0.02250783 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 27,l= 27 - Fjjii = -0.06275001 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 25,l= 25 - Fjjii = -0.03967479 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 24 - Fjik and Fijk differ by 17.2% WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 23 - Fjik and Fijk differ by 12.4% WARNING: Unreliable CUBIC force constant i= 1,j= 1,k= 19 - Fjik and Fijk differ by 43.7% Data for Electric Dipole ------------------------ Property available. WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 17,j= 22 - Pji(Z) is NULL while Pij(Z) = -0.00377399 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 30,j= 37 - Pji(X) is NULL while Pij(X) = 0.00379467 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 13,j= 23 - Pji(Z) = 0.00376771 while Pij(Z) is NULL WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 11,j= 24 - Pji(X) and Pij(X) differ by 10.2% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 9,j= 24 - Pji(X) and Pij(X) differ by 14.6% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 6,j= 9 - Pji(X) and Pij(X) differ by 16.3% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 6,j= 9 - Pji(Z) and Pij(Z) differ by 12.0% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 5,j= 18 - Pji(Z) and Pij(Z) differ by 10.8% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 5,j= 9 - Pji(Z) and Pij(Z) differ by 13.3% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 5,j= 7 - Pji(X) and Pij(X) differ by 10.1% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 4,j= 24 - Pji(Z) and Pij(Z) differ by 17.5% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 4,j= 11 - Pji(Z) and Pij(Z) differ by 11.6% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 23 - Pji(X) is NULL while Pij(X) = -0.00508580 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 23 - Pji(Z) and Pij(Z) differ by 12.1% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 19 - Pji(Z) and Pij(Z) differ by 12.2% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 18 - Pji(Z) is NULL while Pij(Z) = -0.00576598 WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 15 - Pji(Z) and Pij(Z) differ by 25.5% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 9 - Pji(X) and Pij(X) differ by 18.7% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 8 - Pji(X) and Pij(X) differ by 21.1% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 7 - Pji(X) and Pij(X) differ by 13.4% WARNING: Unreliable ELECTRIC DIPOLE derivatives i= 1,j= 6 - Pji(X) and Pij(X) differ by 13.8% ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ----------------- X Translation Y Translation Z Rotation 24 Vibrations with frequencies: 3182.16 3106.68 3099.63 3075.76 1883.79 1816.68 1515.56 1487.53 1475.29 1463.76 1438.89 1332.53 1324.70 1293.20 1147.07 1104.15 1030.56 969.69 725.68 685.75 606.51 573.96 393.65 288.16 Representation A" ----------------- Z Translation X Rotation Y Rotation 15 Vibrations with frequencies: 3155.89 3148.30 3140.38 1495.53 1257.61 1178.85 1162.01 1034.30 843.30 587.71 582.89 220.41 123.33 88.83 53.74 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 39| 38| 37| 36| 24| 23| 22| 35| 34| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 21| 20| 19| 33| 18| 17| 32| 16| 15| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| 25| 26| 27| (A) | 31| 30| 29| 14| 13| 12| 11| 10| 9| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 28| 29| 30| 31| 32| 33| 34| 35| 36| (A) | 8| 28| 7| 6| 5| 4| 3| 2| 27| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+ (H) | 37| 38| 39| (A) | 26| 25| 1| ----+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 2340 1140 Third derivatives : 10660 5480 Fourth derivatives: total 111930 56610 (ii|jj) 780 780 (ii|jk) 28899 14859 ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.280042D-01 0.000000D+00 0.000000D+00 0.475860D-01 26 -0.926213D-02 0.000000D+00 0.000000D+00 -0.376163D-01 -0.476303D-01 27 0.000000D+00 0.000000D+00 -0.295256D-01 0.000000D+00 0.000000D+00 28 -0.364784D+00 0.412998D-02 0.179780D-02 -0.174914D+00 0.376405D-01 29 0.948085D-02 -0.109472D-01 0.303438D+00 0.230792D-01 -0.167124D-02 30 -0.418361D-01 0.568008D+00 -0.122290D-01 -0.137919D+00 0.128547D+00 31 0.217540D+00 0.882812D-01 0.191273D-01 0.707897D+00 0.605520D-01 32 -0.950478D-02 0.109126D-01 0.600996D+00 -0.426695D-01 -0.884005D-02 33 -0.185534D-01 0.306623D+00 0.345730D-02 -0.497426D-01 0.211048D+00 34 0.374229D-01 0.542210D+00 0.207280D+00 0.103282D+00 -0.194696D+00 35 -0.176528D-01 -0.239640D+00 0.455901D+00 -0.390851D-01 0.102584D+00 36 0.995011D-01 -0.169073D+00 -0.306180D-02 0.246671D+00 0.114131D+00 37 0.253988D-01 -0.103675D+00 0.000000D+00 0.311637D-01 -0.130818D+00 38 -0.538876D-02 0.643127D-02 0.365570D+00 0.175226D-02 -0.209860D-02 39 -0.197368D+00 -0.888655D-02 -0.163668D-01 0.147701D-01 -0.153325D-02 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 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0.475958D-02 0.739870D-01 0.187903D-01 0.376162D+00 -0.291860D-01 34 0.135040D+00 -0.772062D-01 -0.111852D+00 -0.504005D+00 0.850617D-01 35 0.310675D+00 0.688681D-01 0.402847D-01 0.213023D+00 0.733409D-01 36 -0.332689D-02 -0.555635D-02 -0.196976D+00 -0.344944D+00 0.393350D-01 37 0.000000D+00 0.138252D-01 0.236155D-02 0.765691D-01 -0.531894D-02 38 -0.741516D-01 0.210311D-01 -0.625735D-02 -0.139769D-01 -0.585868D-01 39 -0.257770D-01 0.354019D+00 -0.600471D-01 -0.987979D-01 0.226818D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 -0.637540D-02 0.245186D-01 -0.109988D-01 0.516481D+00 0.499277D-02 26 0.524141D+00 0.758752D-01 -0.831833D-01 -0.650263D-02 -0.189771D+00 27 -0.115264D-01 0.392721D+00 0.432662D+00 0.569696D-02 -0.105590D+00 28 0.470426D+00 -0.150913D+00 0.138391D+00 0.192340D-01 0.271686D+00 29 -0.205068D-01 0.940554D-01 0.138454D+00 0.494775D-02 0.481969D-01 30 -0.564255D-01 0.978681D-02 0.114251D-02 0.216952D-02 -0.123095D-01 31 -0.442895D+00 -0.124383D+00 0.676442D-01 0.647460D-01 -0.451400D-02 32 0.188185D-01 -0.411938D+00 -0.250638D+00 0.899971D-02 -0.409303D+00 33 -0.210875D+00 0.370713D-02 0.101529D-01 0.220749D+00 0.190175D-01 34 0.284153D+00 0.790036D-01 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0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.543950D-01 0.118281D-02 -0.143882D-01 0.151458D-02 0.000000D+00 26 -0.106925D-01 0.479534D-01 0.804085D-02 0.108109D+00 0.000000D+00 27 0.000000D+00 0.100108D+00 0.139293D-02 0.119522D-01 0.000000D+00 28 0.120408D-02 -0.559113D-01 -0.209488D-01 -0.132269D+00 0.000000D+00 29 -0.370819D-02 0.113190D+00 0.239492D-02 0.180505D-02 0.000000D+00 30 -0.111846D-01 0.644326D-02 0.109907D-01 0.449945D-02 0.000000D+00 31 -0.485088D-01 -0.124176D-01 0.237191D-01 -0.265646D-01 0.000000D+00 32 0.281410D-02 -0.401997D-01 -0.497745D-02 -0.351985D-01 0.000000D+00 33 -0.436562D-02 0.284130D-02 0.592415D-01 -0.467126D-02 0.000000D+00 34 0.115946D+00 -0.124475D+00 -0.124459D+00 0.543535D-01 0.000000D+00 35 -0.564311D-01 -0.271282D+00 0.647665D-01 0.882042D-01 0.000000D+00 36 0.439434D-01 -0.600086D-02 -0.130298D+00 -0.240363D-02 0.000000D+00 37 -0.195259D+00 -0.962067D-02 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0.000000D+00 0.000000D+00 31 32 33 34 35 31 0.000000D+00 32 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 37 38 39 36 0.000000D+00 37 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 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-0.285522D+00 18 0.135751D+00 0.821403D-01 -0.652941D-01 0.706795D-01 -0.255350D-01 19 0.122308D-01 -0.785054D-01 0.130406D+00 0.155673D-02 -0.630681D-01 20 -0.964556D-01 -0.994954D-02 0.128332D-01 0.254293D+00 0.206338D-01 21 0.168015D-02 -0.207406D+00 0.280086D-01 0.119672D-01 -0.254738D+00 22 -0.459730D-01 -0.261019D-02 0.543808D-02 0.283258D+00 0.534198D-02 23 -0.271266D-01 0.159050D+00 -0.291958D+00 -0.145763D-01 0.237972D-01 24 -0.631210D-01 -0.379289D-01 0.480395D-01 0.439123D-01 0.929880D-02 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 -0.481293D-02 0.000000D+00 18 -0.163189D+00 -0.348572D+00 0.000000D+00 19 0.113307D-01 0.133765D-01 0.620238D-01 0.000000D+00 20 -0.365787D+00 -0.544612D+00 0.148900D-01 -0.177258D+00 0.000000D+00 21 -0.643718D-02 0.388784D-02 -0.126216D+00 0.431551D-02 -0.442977D+00 22 0.354137D+00 -0.394284D+00 0.631192D-02 0.214619D+00 0.177322D-02 23 0.440963D-01 -0.313953D-02 0.428009D+00 0.413781D-02 -0.301603D+00 24 0.543463D+00 -0.763666D-01 -0.251248D-01 -0.736593D-01 0.244738D-01 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.000000D+00 22 -0.486349D+00 0.000000D+00 23 0.507467D-01 0.331529D+00 0.000000D+00 24 0.618323D+00 -0.203189D-01 -0.391956D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.330599D-02 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.136811D-02 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.528960D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.748748D-02 31 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.113347D-01 32 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.106088D+00 33 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.228861D-02 34 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.772434D-01 35 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.167655D+00 36 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.114685D-02 37 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 38 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.326166D-01 39 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.789394D-02 26 27 28 29 30 26 0.000000D+00 27 0.000000D+00 0.000000D+00 28 0.370922D+00 0.659101D-02 0.000000D+00 29 -0.101390D-01 -0.629214D-02 0.108717D-01 0.000000D+00 30 0.540626D-01 0.494257D+00 -0.831937D-01 0.287407D+00 0.000000D+00 31 -0.305072D+00 0.748616D-01 0.444097D+00 0.376565D-01 0.332888D-01 32 0.167547D-01 -0.185588D-02 -0.233564D-01 -0.134506D-02 0.453528D+00 33 0.264921D-01 -0.238780D+00 -0.240521D-01 0.443406D+00 0.229078D-02 34 -0.552637D-01 0.953354D-01 0.613809D-01 0.490446D+00 0.117100D+00 35 0.222993D-01 -0.444904D-01 -0.192619D-01 -0.225082D+00 0.250031D+00 36 -0.124954D+00 -0.587955D-01 0.141393D+00 -0.142598D+00 -0.111586D-01 37 -0.584546D-02 -0.352752D-01 0.342251D-01 -0.860858D-01 0.311906D-02 38 -0.112168D-01 0.000000D+00 -0.735051D-02 -0.390190D-02 0.382715D+00 39 -0.243979D+00 -0.443586D-02 -0.298394D+00 0.122034D-01 -0.125488D+00 31 32 33 34 35 31 0.000000D+00 32 0.737805D-01 0.000000D+00 33 -0.682855D-02 0.333364D+00 0.000000D+00 34 0.191832D-01 -0.584772D-02 -0.139195D+00 0.000000D+00 35 0.386943D-01 0.100934D-02 -0.303308D+00 -0.105996D+00 0.000000D+00 36 0.393630D-01 0.293093D-01 0.337561D-02 -0.292677D-02 -0.349360D-02 37 -0.171748D-01 0.209136D-01 0.206171D-02 -0.492409D-02 0.000000D+00 38 0.818568D-01 -0.195296D-02 -0.150016D+00 0.107380D+00 -0.487932D-01 39 0.533267D+00 -0.295106D-01 -0.337908D-01 0.716192D-01 -0.259068D-01 36 37 38 39 36 0.000000D+00 37 -0.950097D-02 0.000000D+00 38 -0.448507D-01 -0.306974D-01 0.000000D+00 39 0.198512D+00 0.302591D-01 0.440485D-02 0.000000D+00 344 Coriolis couplings larger than .100D-02 along the X axis 342 Coriolis couplings larger than .100D-02 along the Y axis 367 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.400015D+03 : : (cm-1): -0.182260D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 25 2 0.02800 x 25 5 0.04759 x 25 7 -0.05074 x 25 8 -0.68586 x 25 9 0.22633 x 25 10 -0.01235 x 25 11 -0.00638 x 25 12 0.02452 x 25 13 -0.01100 x 25 14 0.51648 x 25 15 0.00499 x 25 16 -0.06680 x 25 17 0.22593 x 25 19 0.03946 x 25 20 0.00175 x 25 21 0.05440 x 25 22 0.00118 x 25 23 -0.01439 x 25 24 0.00151 x 26 1 -0.00926 x 26 4 -0.03762 x 26 5 -0.04763 x 26 6 -0.02100 x 26 7 0.57989 x 26 8 0.01434 x 26 9 0.21017 x 26 10 0.01597 x 26 11 0.52414 x 26 12 0.07588 x 26 13 -0.08318 x 26 14 -0.00650 x 26 15 -0.18977 x 26 16 -0.01282 x 26 17 -0.00586 x 26 18 -0.23465 x 26 19 -0.00181 x 26 20 0.03248 x 26 21 -0.01069 x 26 22 0.04795 x 26 23 0.00804 x 26 24 0.10811 x 27 3 -0.02953 x 27 6 0.04343 x 27 7 -0.02611 x 27 8 0.02521 x 27 9 0.04905 x 27 10 0.69435 x 27 11 -0.01153 x 27 12 0.39272 x 27 13 0.43266 x 27 14 0.00570 x 27 15 -0.10559 x 27 16 -0.00356 x 27 17 0.00493 x 27 18 0.08390 x 27 20 0.01407 x 27 22 0.10011 x 27 23 0.00139 x 27 24 0.01195 x 28 1 -0.36478 x 28 2 0.00413 x 28 3 0.00180 x 28 4 -0.17491 x 28 5 0.03764 x 28 6 -0.01210 x 28 7 -0.15231 x 28 8 0.08261 x 28 9 0.31296 x 28 10 0.00269 x 28 11 0.47043 x 28 12 -0.15091 x 28 13 0.13839 x 28 14 0.01923 x 28 15 0.27169 x 28 16 0.06182 x 28 17 -0.00540 x 28 18 0.30351 x 28 19 -0.01972 x 28 20 -0.03998 x 28 21 0.00120 x 28 22 -0.05591 x 28 23 -0.02095 x 28 24 -0.13227 x 29 1 0.00948 x 29 2 -0.01095 x 29 3 0.30344 x 29 4 0.02308 x 29 5 -0.00167 x 29 6 -0.06468 x 29 7 -0.00823 x 29 8 0.00240 x 29 9 0.02826 x 29 10 0.34004 x 29 11 -0.02051 x 29 12 0.09406 x 29 13 0.13845 x 29 14 0.00495 x 29 15 0.04820 x 29 16 -0.00683 x 29 17 0.00296 x 29 18 0.02537 x 29 19 -0.00483 x 29 20 0.23483 x 29 21 -0.00371 x 29 22 0.11319 x 29 23 0.00239 x 29 24 0.00181 x 30 1 -0.04184 x 30 2 0.56801 x 30 3 -0.01223 x 30 4 -0.13792 x 30 5 0.12855 x 30 6 0.00463 x 30 7 0.02512 x 30 8 0.43344 x 30 9 0.11299 x 30 10 -0.02527 x 30 11 -0.05643 x 30 12 0.00979 x 30 13 0.00114 x 30 14 0.00217 x 30 15 -0.01231 x 30 16 0.31506 x 30 17 -0.05986 x 30 18 -0.00390 x 30 19 0.07663 x 30 20 0.00413 x 30 21 -0.01118 x 30 22 0.00644 x 30 23 0.01099 x 30 24 0.00450 x 31 1 0.21754 x 31 2 0.08828 x 31 3 0.01913 x 31 4 0.70790 x 31 5 0.06055 x 31 6 -0.01630 x 31 7 0.37903 x 31 8 0.03933 x 31 9 -0.06388 x 31 10 0.01577 x 31 11 -0.44290 x 31 12 -0.12438 x 31 13 0.06764 x 31 14 0.06475 x 31 15 -0.00451 x 31 16 -0.15564 x 31 17 0.00820 x 31 18 -0.01612 x 31 19 0.09042 x 31 20 -0.00599 x 31 21 -0.04851 x 31 22 -0.01242 x 31 23 0.02372 x 31 24 -0.02656 x 32 1 -0.00950 x 32 2 0.01091 x 32 3 0.60100 x 32 4 -0.04267 x 32 5 -0.00884 x 32 6 -0.23415 x 32 7 -0.05161 x 32 8 0.01417 x 32 9 0.03911 x 32 10 0.19755 x 32 11 0.01882 x 32 12 -0.41194 x 32 13 -0.25064 x 32 14 0.00900 x 32 15 -0.40930 x 32 16 -0.01491 x 32 17 -0.00785 x 32 18 -0.28462 x 32 19 -0.00313 x 32 20 -0.04692 x 32 21 0.00281 x 32 22 -0.04020 x 32 23 -0.00498 x 32 24 -0.03520 x 33 1 -0.01855 x 33 2 0.30662 x 33 3 0.00346 x 33 4 -0.04974 x 33 5 0.21105 x 33 6 0.00476 x 33 7 0.07399 x 33 8 0.01879 x 33 9 0.37616 x 33 10 -0.02919 x 33 11 -0.21087 x 33 12 0.00371 x 33 13 0.01015 x 33 14 0.22075 x 33 15 0.01902 x 33 16 -0.33257 x 33 17 0.16428 x 33 18 0.00331 x 33 19 0.02894 x 33 21 -0.00437 x 33 22 0.00284 x 33 23 0.05924 x 33 24 -0.00467 x 34 1 0.03742 x 34 2 0.54221 x 34 3 0.20728 x 34 4 0.10328 x 34 5 -0.19470 x 34 6 0.13504 x 34 7 -0.07721 x 34 8 -0.11185 x 34 9 -0.50400 x 34 10 0.08506 x 34 11 0.28415 x 34 12 0.07900 x 34 13 -0.10233 x 34 14 0.19511 x 34 15 0.19551 x 34 16 0.12148 x 34 17 0.02766 x 34 18 -0.07920 x 34 19 -0.07909 x 34 20 0.16680 x 34 21 0.11595 x 34 22 -0.12448 x 34 23 -0.12446 x 34 24 0.05435 x 35 1 -0.01765 x 35 2 -0.23964 x 35 3 0.45590 x 35 4 -0.03909 x 35 5 0.10258 x 35 6 0.31068 x 35 7 0.06887 x 35 8 0.04028 x 35 9 0.21302 x 35 10 0.07334 x 35 11 -0.14353 x 35 12 0.13105 x 35 13 -0.19309 x 35 14 -0.11507 x 35 15 0.45819 x 35 16 -0.05272 x 35 17 -0.01266 x 35 18 -0.17342 x 35 19 0.02266 x 35 20 0.37285 x 35 21 -0.05643 x 35 22 -0.27128 x 35 23 0.06477 x 35 24 0.08820 x 36 1 0.09950 x 36 2 -0.16907 x 36 3 -0.00306 x 36 4 0.24667 x 36 5 0.11413 x 36 6 -0.00333 x 36 7 -0.00556 x 36 8 -0.19698 x 36 9 -0.34494 x 36 10 0.03934 x 36 11 0.17513 x 36 12 -0.04781 x 36 13 0.03176 x 36 14 -0.25438 x 36 15 0.01546 x 36 16 -0.77770 x 36 17 0.06742 x 36 18 0.02128 x 36 19 0.01846 x 36 20 -0.00222 x 36 21 0.04394 x 36 22 -0.00600 x 36 23 -0.13030 x 36 24 -0.00240 x 37 1 0.02540 x 37 2 -0.10367 x 37 4 0.03116 x 37 5 -0.13082 x 37 7 0.01383 x 37 8 0.00236 x 37 9 0.07657 x 37 10 -0.00532 x 37 11 -0.06709 x 37 12 -0.01853 x 37 13 0.01717 x 37 14 0.03731 x 37 15 0.02477 x 37 16 -0.21410 x 37 17 -0.05040 x 37 18 0.01637 x 37 19 -0.15685 x 37 20 -0.00712 x 37 21 -0.19526 x 37 22 -0.00962 x 37 23 0.91301 x 37 24 -0.10435 x 38 1 -0.00539 x 38 2 0.00643 x 38 3 0.36557 x 38 4 0.00175 x 38 5 -0.00210 x 38 6 -0.07415 x 38 7 0.02103 x 38 8 -0.00626 x 38 9 -0.01398 x 38 10 -0.05859 x 38 11 -0.00190 x 38 12 0.10710 x 38 13 0.01343 x 38 14 -0.00777 x 38 15 0.27498 x 38 16 -0.00256 x 38 17 -0.01342 x 38 18 -0.34832 x 38 19 0.01189 x 38 20 -0.48800 x 38 21 0.00395 x 38 22 -0.53505 x 38 23 0.00578 x 38 24 0.10103 x 39 1 -0.19737 x 39 2 -0.00889 x 39 3 -0.01637 x 39 4 0.01477 x 39 5 -0.00153 x 39 6 -0.02578 x 39 7 0.35402 x 39 8 -0.06005 x 39 9 -0.09880 x 39 10 0.02268 x 39 11 -0.07782 x 39 12 0.13689 x 39 13 -0.13023 x 39 14 -0.00566 x 39 15 -0.30972 x 39 16 -0.02878 x 39 17 -0.00444 x 39 18 -0.34583 x 39 19 -0.01196 x 39 20 0.11531 x 39 21 -0.00904 x 39 22 0.05589 x 39 23 0.06262 x 39 24 0.20396 y 25 3 0.02447 y 25 6 0.03423 y 25 7 0.02283 y 25 8 -0.01224 y 25 9 -0.04962 y 25 10 -0.69671 y 25 11 0.02612 y 25 12 0.20595 y 25 13 0.45361 y 25 14 -0.00368 y 25 15 -0.21008 y 25 16 -0.00138 y 25 17 -0.00340 y 25 18 0.12225 y 25 19 -0.00247 y 25 20 0.06268 y 25 21 -0.00231 y 25 22 0.10929 y 25 23 0.00209 y 25 24 0.01103 y 26 1 -0.05943 y 26 4 -0.00144 y 26 5 -0.01850 y 26 6 0.00252 y 26 7 -0.69807 y 26 8 0.13637 y 26 9 0.26024 y 26 10 -0.07559 y 26 11 0.05923 y 26 12 0.30450 y 26 13 -0.26421 y 26 14 -0.01450 y 26 15 -0.27874 y 26 16 -0.00506 y 26 17 -0.00429 y 26 18 -0.25726 y 26 19 -0.00683 y 26 20 0.03244 y 26 21 -0.00107 y 26 22 0.03918 y 26 23 0.00109 y 26 24 0.08474 y 27 2 -0.03497 y 27 5 0.02810 y 27 7 0.02433 y 27 8 0.61947 y 27 9 -0.29283 y 27 10 -0.00684 y 27 11 0.07617 y 27 12 0.02374 y 27 13 -0.02358 y 27 14 0.51995 y 27 15 0.00389 y 27 16 -0.06189 y 27 17 0.24075 y 27 18 -0.00314 y 27 19 0.03250 y 27 21 0.04442 y 27 23 -0.01933 y 27 24 0.00221 y 28 1 -0.81128 y 28 2 -0.00438 y 28 3 -0.00140 y 28 4 -0.08151 y 28 5 -0.01220 y 28 6 -0.00307 y 28 7 -0.26679 y 28 8 -0.05303 y 28 9 -0.10425 y 28 10 0.02901 y 28 11 -0.05442 y 28 12 -0.04743 y 28 13 0.03113 y 28 14 0.00240 y 28 15 -0.05513 y 28 16 -0.00177 y 28 17 -0.00138 y 28 18 -0.12106 y 28 19 0.00198 y 28 20 0.01600 y 28 21 0.00200 y 28 22 0.04188 y 28 23 0.01199 y 28 24 0.10182 y 29 1 -0.00958 y 29 2 -0.71436 y 29 3 0.00540 y 29 4 -0.00120 y 29 5 -0.14548 y 29 6 0.00166 y 29 7 -0.01286 y 29 8 -0.38085 y 29 9 0.18034 y 29 10 -0.00521 y 29 11 -0.05672 y 29 12 -0.00585 y 29 13 0.00400 y 29 14 0.17948 y 29 15 -0.01456 y 29 16 0.09738 y 29 17 0.13173 y 29 18 -0.00523 y 29 19 -0.08720 y 29 20 -0.00387 y 29 21 -0.08787 y 29 22 -0.00520 y 29 23 0.03254 y 29 24 -0.00857 y 30 1 0.08531 y 30 2 -0.02219 y 30 3 -0.41994 y 30 4 0.01748 y 30 5 0.00243 y 30 6 0.31804 y 30 7 -0.00940 y 30 8 -0.01357 y 30 9 -0.01188 y 30 10 -0.36604 y 30 11 0.01864 y 30 12 -0.10771 y 30 13 0.06517 y 30 14 0.01573 y 30 15 0.20565 y 30 17 0.00705 y 30 18 0.03489 y 30 19 0.00196 y 30 20 -0.10672 y 30 21 -0.00212 y 30 22 0.19991 y 30 23 0.00840 y 30 24 0.06993 y 31 1 -0.45394 y 31 2 0.03636 y 31 3 -0.07162 y 31 4 -0.09881 y 31 5 -0.02376 y 31 6 0.10277 y 31 7 0.02011 y 31 9 -0.02172 y 31 10 -0.02628 y 31 11 0.01734 y 31 12 -0.30057 y 31 13 0.23612 y 31 14 -0.01114 y 31 15 -0.14300 y 31 16 -0.00692 y 31 17 -0.02436 y 31 18 -0.03888 y 31 19 -0.00665 y 31 20 -0.00551 y 31 21 -0.00518 y 31 22 -0.00985 y 31 23 -0.01629 y 31 24 -0.14332 y 32 1 0.02904 y 32 2 0.33722 y 32 3 -0.00791 y 32 5 -0.47312 y 32 6 0.00504 y 32 7 0.02639 y 32 8 -0.03742 y 32 9 0.12854 y 32 10 -0.01221 y 32 11 -0.11519 y 32 12 -0.01050 y 32 13 0.01589 y 32 14 -0.44017 y 32 15 -0.00560 y 32 16 0.01536 y 32 17 -0.36708 y 32 18 0.01053 y 32 19 -0.05534 y 32 20 -0.00243 y 32 21 -0.10301 y 32 22 0.00193 y 32 23 0.00194 y 32 24 0.00780 y 33 1 0.01669 y 33 2 0.00160 y 33 3 0.70868 y 33 5 0.00214 y 33 6 0.47673 y 33 7 -0.05260 y 33 8 0.01627 y 33 9 0.02991 y 33 10 0.21091 y 33 11 0.01485 y 33 12 -0.01041 y 33 13 0.32945 y 33 14 0.01364 y 33 15 -0.24509 y 33 16 0.00223 y 33 17 -0.00626 y 33 18 -0.03849 y 33 19 0.00209 y 33 20 -0.06416 y 33 21 -0.00138 y 33 22 0.14051 y 33 23 0.00316 y 33 24 0.02442 y 34 1 -0.03844 y 34 2 0.03950 y 34 3 0.29393 y 34 4 -0.00217 y 34 5 0.30282 y 34 6 -0.49374 y 34 7 0.06097 y 34 8 -0.09038 y 34 9 -0.05788 y 34 10 -0.11422 y 34 11 0.03292 y 34 12 0.39437 y 34 13 0.07348 y 34 14 -0.11215 y 34 15 0.08193 y 34 16 0.08877 y 34 17 -0.00359 y 34 18 0.19162 y 34 19 -0.06043 y 34 20 0.08816 y 34 21 -0.05397 y 34 22 -0.08378 y 34 23 -0.05419 y 34 24 0.06097 y 35 1 0.00750 y 35 2 0.09959 y 35 3 -0.14205 y 35 4 0.00649 y 35 5 0.67204 y 35 6 0.21813 y 35 7 -0.08044 y 35 8 -0.15029 y 35 9 -0.03753 y 35 10 0.06164 y 35 11 0.13561 y 35 12 -0.17523 y 35 13 -0.03968 y 35 14 -0.18878 y 35 15 -0.06317 y 35 16 0.20496 y 35 17 -0.01534 y 35 18 -0.08747 y 35 19 -0.13230 y 35 20 -0.04973 y 35 21 -0.11118 y 35 22 0.04713 y 35 23 -0.13141 y 35 24 -0.01286 y 36 1 -0.08435 y 36 3 -0.04337 y 36 4 -0.02577 y 36 5 -0.00498 y 36 6 0.23269 y 36 7 0.20837 y 36 8 -0.03485 y 36 9 -0.06561 y 36 10 0.02496 y 36 11 -0.06869 y 36 12 0.33999 y 36 13 -0.36272 y 36 14 -0.02494 y 36 15 -0.14288 y 36 16 -0.00199 y 36 17 0.00906 y 36 18 0.36815 y 36 19 0.00287 y 36 20 0.04391 y 36 21 0.00976 y 36 22 -0.42426 y 36 23 -0.04002 y 36 24 -0.43725 y 37 1 -0.00503 y 37 2 0.00142 y 37 3 -0.02671 y 37 4 -0.04756 y 37 5 0.00372 y 37 6 -0.34729 y 37 7 -0.06071 y 37 8 0.01099 y 37 9 0.01480 y 37 10 0.06436 y 37 11 0.00180 y 37 12 -0.21674 y 37 13 0.24342 y 37 14 0.02118 y 37 15 -0.04917 y 37 16 0.01029 y 37 17 -0.00774 y 37 18 -0.42840 y 37 19 -0.00964 y 37 20 0.39816 y 37 21 0.01477 y 37 22 -0.23533 y 37 23 -0.06285 y 37 24 -0.58805 y 38 1 -0.00498 y 38 2 0.38055 y 38 3 -0.00926 y 38 4 0.03251 y 38 5 -0.17361 y 38 6 0.00215 y 38 7 0.01721 y 38 8 0.04399 y 38 9 0.01612 y 38 10 -0.00149 y 38 11 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-0.48336 z 9 7 0.41094 z 9 8 -0.02838 z 10 1 0.02419 z 10 2 -0.04313 z 10 3 -0.00369 z 10 4 0.00767 z 10 5 0.03311 z 10 6 0.04233 z 10 7 -0.01045 z 10 8 0.06240 z 10 9 0.06693 z 11 1 -0.67054 z 11 2 0.00412 z 11 3 -0.03892 z 11 4 -0.02000 z 11 5 0.01620 z 11 6 0.34274 z 11 7 0.32324 z 11 8 -0.04427 z 11 9 -0.04288 z 11 10 0.10354 z 12 1 0.05758 z 12 2 0.30618 z 12 3 -0.02931 z 12 4 -0.22411 z 12 5 -0.34089 z 12 6 0.02571 z 12 7 0.08887 z 12 8 -0.54057 z 12 9 -0.17026 z 12 10 0.07487 z 12 11 0.34560 z 13 1 -0.05978 z 13 2 0.46657 z 13 3 0.01332 z 13 4 0.20100 z 13 5 0.08067 z 13 6 -0.02547 z 13 7 -0.15714 z 13 8 -0.44585 z 13 9 0.45389 z 13 10 -0.05941 z 13 11 -0.32992 z 14 1 -0.00231 z 14 2 -0.00343 z 14 3 -0.54040 z 14 4 0.01052 z 14 5 0.02581 z 14 6 0.09123 z 14 7 0.01716 z 14 8 0.02076 z 14 9 0.05761 z 14 10 0.65302 z 14 11 -0.05624 z 14 12 0.29991 z 14 13 -0.03388 z 15 1 -0.21814 z 15 2 -0.16690 z 15 3 -0.00416 z 15 4 0.36951 z 15 5 -0.62510 z 15 6 -0.02194 z 15 7 -0.28011 z 15 8 0.22513 z 15 9 -0.06177 z 15 10 -0.01549 z 15 11 -0.14509 z 15 12 0.04506 z 15 13 -0.03141 z 15 14 -0.14406 z 16 1 -0.01102 z 16 2 -0.00191 z 16 3 0.06918 z 16 4 0.01504 z 16 5 -0.00427 z 16 6 0.50769 z 16 7 0.10025 z 16 8 -0.01181 z 16 9 -0.02663 z 16 10 -0.08045 z 16 11 -0.03796 z 16 12 0.16863 z 16 13 -0.21680 z 16 14 -0.01091 z 16 15 -0.24354 z 17 1 0.00157 z 17 2 -0.00137 z 17 3 -0.23912 z 17 4 0.00508 z 17 6 -0.15800 z 17 7 -0.04624 z 17 8 0.01449 z 17 9 0.03621 z 17 10 0.40409 z 17 11 -0.00446 z 17 12 -0.23111 z 17 13 -0.13871 z 17 14 0.01005 z 17 15 -0.28552 z 17 16 -0.00481 z 18 1 -0.27787 z 18 2 0.10934 z 18 4 0.43184 z 18 5 0.26193 z 18 6 -0.00832 z 18 7 -0.42218 z 18 8 -0.21254 z 18 9 -0.20614 z 18 10 -0.00213 z 18 11 0.13575 z 18 12 0.08214 z 18 13 -0.06529 z 18 14 0.07068 z 18 15 -0.02553 z 18 16 -0.16319 z 18 17 -0.34857 z 19 1 0.00493 z 19 2 -0.00142 z 19 3 -0.03615 z 19 4 0.00225 z 19 5 0.00953 z 19 6 -0.14715 z 19 7 -0.05308 z 19 8 0.00991 z 19 9 0.01389 z 19 10 0.06865 z 19 11 0.01223 z 19 12 -0.07851 z 19 13 0.13041 z 19 14 0.00156 z 19 15 -0.06307 z 19 16 0.01133 z 19 17 0.01338 z 19 18 0.06202 z 20 1 0.04013 z 20 2 0.03541 z 20 3 -0.00126 z 20 4 -0.06342 z 20 5 -0.38579 z 20 6 -0.00325 z 20 7 0.07350 z 20 8 -0.00524 z 20 9 0.11546 z 20 10 -0.00498 z 20 11 -0.09646 z 20 12 -0.00995 z 20 13 0.01283 z 20 14 0.25429 z 20 15 0.02063 z 20 16 -0.36579 z 20 17 -0.54461 z 20 18 0.01489 z 20 19 -0.17726 z 21 1 0.01170 z 21 2 -0.00162 z 21 3 -0.05257 z 21 4 0.00207 z 21 5 0.00354 z 21 6 0.01990 z 21 7 -0.02880 z 21 8 0.01159 z 21 9 0.02162 z 21 10 0.09692 z 21 11 0.00168 z 21 12 -0.20741 z 21 13 0.02801 z 21 14 0.01197 z 21 15 -0.25474 z 21 16 -0.00644 z 21 17 0.00389 z 21 18 -0.12622 z 21 19 0.00432 z 21 20 -0.44298 z 22 1 0.05877 z 22 2 0.09949 z 22 3 -0.00140 z 22 4 -0.08704 z 22 5 -0.44284 z 22 6 0.00161 z 22 7 0.05665 z 22 8 -0.14743 z 22 9 0.04155 z 22 10 0.00405 z 22 11 -0.04597 z 22 12 -0.00261 z 22 13 0.00544 z 22 14 0.28326 z 22 15 0.00534 z 22 16 0.35414 z 22 17 -0.39428 z 22 18 0.00631 z 22 19 0.21462 z 22 20 0.00177 z 22 21 -0.48635 z 23 1 0.01501 z 23 2 0.00176 z 23 3 0.01828 z 23 4 -0.01548 z 23 5 0.01790 z 23 6 0.53365 z 23 7 0.07945 z 23 8 -0.01219 z 23 9 -0.01493 z 23 10 -0.04876 z 23 11 -0.02713 z 23 12 0.15905 z 23 13 -0.29196 z 23 14 -0.01458 z 23 15 0.02380 z 23 16 0.04410 z 23 17 -0.00314 z 23 18 0.42801 z 23 19 0.00414 z 23 20 -0.30160 z 23 21 0.05075 z 23 22 0.33153 z 24 1 0.13065 z 24 2 0.00961 z 24 3 -0.00226 z 24 4 -0.18416 z 24 5 0.19617 z 24 6 -0.04976 z 24 7 0.18179 z 24 8 0.03611 z 24 9 0.13810 z 24 10 0.00199 z 24 11 -0.06312 z 24 12 -0.03793 z 24 13 0.04804 z 24 14 0.04391 z 24 15 0.00930 z 24 16 0.54346 z 24 17 -0.07637 z 24 18 -0.02512 z 24 19 -0.07366 z 24 20 0.02447 z 24 21 0.61832 z 24 22 -0.02032 z 24 23 -0.39196 z 27 25 0.00331 z 28 25 -0.00137 z 28 26 0.37092 z 28 27 0.00659 z 29 25 -0.52896 z 29 26 -0.01014 z 29 27 -0.00629 z 29 28 0.01087 z 30 25 -0.00749 z 30 26 0.05406 z 30 27 0.49426 z 30 28 -0.08319 z 30 29 0.28741 z 31 25 0.01133 z 31 26 -0.30507 z 31 27 0.07486 z 31 28 0.44410 z 31 29 0.03766 z 31 30 0.03329 z 32 25 -0.10609 z 32 26 0.01675 z 32 27 -0.00186 z 32 28 -0.02336 z 32 29 -0.00135 z 32 30 0.45353 z 32 31 0.07378 z 33 25 0.00229 z 33 26 0.02649 z 33 27 -0.23878 z 33 28 -0.02405 z 33 29 0.44341 z 33 30 0.00229 z 33 31 -0.00683 z 33 32 0.33336 z 34 25 -0.07724 z 34 26 -0.05526 z 34 27 0.09534 z 34 28 0.06138 z 34 29 0.49045 z 34 30 0.11710 z 34 31 0.01918 z 34 32 -0.00585 z 34 33 -0.13920 z 35 25 -0.16765 z 35 26 0.02230 z 35 27 -0.04449 z 35 28 -0.01926 z 35 29 -0.22508 z 35 30 0.25003 z 35 31 0.03869 z 35 32 0.00101 z 35 33 -0.30331 z 35 34 -0.10600 z 36 25 0.00115 z 36 26 -0.12495 z 36 27 -0.05880 z 36 28 0.14139 z 36 29 -0.14260 z 36 30 -0.01116 z 36 31 0.03936 z 36 32 0.02931 z 36 33 0.00338 z 36 34 -0.00293 z 36 35 -0.00349 z 37 26 -0.00585 z 37 27 -0.03528 z 37 28 0.03423 z 37 29 -0.08609 z 37 30 0.00312 z 37 31 -0.01717 z 37 32 0.02091 z 37 33 0.00206 z 37 34 -0.00492 z 37 36 -0.00950 z 38 25 0.03262 z 38 26 -0.01122 z 38 28 -0.00735 z 38 29 -0.00390 z 38 30 0.38272 z 38 31 0.08186 z 38 32 -0.00195 z 38 33 -0.15002 z 38 34 0.10738 z 38 35 -0.04879 z 38 36 -0.04485 z 38 37 -0.03070 z 39 25 -0.00789 z 39 26 -0.24398 z 39 27 -0.00444 z 39 28 -0.29839 z 39 29 0.01220 z 39 30 -0.12549 z 39 31 0.53327 z 39 32 -0.02951 z 39 33 -0.03379 z 39 34 0.07162 z 39 35 -0.02591 z 39 36 0.19851 z 39 37 0.03026 z 39 38 0.00440 Num. of Coriolis couplings larger than 0.100D-02: 1053 over 2340 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3182.15967 5.96615 0.38321 2 2 3106.67968 5.68648 0.36525 3 3 3099.63035 5.66070 0.36359 4 4 3075.75977 5.57385 0.35801 5 5 1883.79176 2.09082 0.13429 6 6 1816.68414 1.94450 0.12490 7 7 1515.55955 1.35331 0.08692 8 8 1487.52809 1.30371 0.08374 9 9 1475.29353 1.28235 0.08237 10 10 1463.76499 1.26239 0.08108 11 11 1438.88844 1.21984 0.07835 12 12 1332.52573 1.04617 0.06720 13 13 1324.70432 1.03392 0.06641 14 14 1293.20379 0.98534 0.06329 15 15 1147.07333 0.77523 0.04979 16 16 1104.14795 0.71830 0.04614 17 17 1030.56042 0.62574 0.04019 18 18 969.69489 0.55401 0.03558 19 19 725.67676 0.31027 0.01993 20 20 685.74582 0.27706 0.01780 21 21 606.50569 0.21673 0.01392 22 22 573.96300 0.19410 0.01247 23 23 393.65190 0.09130 0.00586 24 24 288.16266 0.04892 0.00314 25 25 3155.89150 5.86806 0.37691 26 26 3148.30290 5.83987 0.37510 27 27 3140.37795 5.81051 0.37321 28 28 1495.53313 1.31778 0.08464 29 29 1257.60674 0.93184 0.05985 30 30 1178.84575 0.81877 0.05259 31 31 1162.01214 0.79556 0.05110 32 32 1034.30126 0.63030 0.04048 33 33 843.30182 0.41900 0.02691 34 34 587.71009 0.20351 0.01307 35 35 582.89297 0.20018 0.01286 36 36 220.40609 0.02862 0.00184 37 37 123.32646 0.00896 0.00058 38 38 88.83080 0.00465 0.00030 39 39 53.74355 0.00170 0.00011 Num. of 2nd derivatives larger than 0.371D-04: 39 over 780 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -1226.58996 -22.34186 -0.75938 2 1 1 1.11800 0.02012 0.00068 2 2 1 -2.32735 -0.04139 -0.00141 2 2 2 949.47904 16.68273 0.56703 3 1 1 3.41313 0.06136 0.00209 3 2 1 0.55229 0.00981 0.00033 3 2 2 8.34878 0.14652 0.00498 3 3 1 -2.37075 -0.04206 -0.00143 3 3 2 951.77345 16.68510 0.56711 3 3 3 -26.98325 -0.47249 -0.01606 4 1 1 959.36079 17.17976 0.58393 4 2 1 3.18047 0.05627 0.00191 4 2 2 -4.54149 -0.07940 -0.00270 4 3 1 -0.26178 -0.00463 -0.00016 4 3 2 -2.61599 -0.04568 -0.00155 4 3 3 -4.54078 -0.07921 -0.00269 4 4 1 142.78894 2.51388 0.08545 4 4 2 5.27571 0.09177 0.00312 4 4 3 2.81732 0.04895 0.00166 4 4 4 1076.55989 18.63390 0.63335 5 1 1 -10.41173 -0.14591 -0.00496 5 2 2 -9.77494 -0.13374 -0.00455 5 3 3 -10.84726 -0.14808 -0.00503 5 4 1 0.67443 0.00929 0.00032 5 4 2 0.13339 0.00182 0.00006 5 4 4 -16.08041 -0.21782 -0.00740 5 5 1 -0.35362 -0.00381 -0.00013 5 5 2 0.89349 0.00952 0.00032 5 5 4 2.84529 0.03016 0.00103 5 5 5 363.54984 3.01613 0.10252 6 1 1 -5.77657 -0.07950 -0.00270 6 2 2 0.13204 0.00177 0.00006 6 3 2 4.65650 0.06249 0.00212 6 4 1 5.41622 0.07328 0.00249 6 4 3 -0.13649 -0.00182 -0.00006 6 4 4 2.46780 0.03283 0.00112 6 5 1 -1.82770 -0.01935 -0.00066 6 5 3 1.09567 0.01145 0.00039 6 5 4 -0.64710 -0.00674 -0.00023 6 5 5 3.19029 0.02599 0.00088 6 6 1 -1.00258 -0.01043 -0.00035 6 6 2 -0.68723 -0.00706 -0.00024 6 6 4 3.70720 0.03790 0.00129 6 6 5 377.78646 3.02259 0.10274 6 6 6 -9.19587 -0.07225 -0.00246 7 1 1 46.24636 0.58133 0.01976 7 2 1 0.15034 0.00187 0.00006 7 2 2 1.32267 0.01623 0.00055 7 3 2 -1.47803 -0.01812 -0.00062 7 3 3 1.36403 0.01670 0.00057 7 4 1 8.17454 0.10102 0.00343 7 4 4 2.18131 0.02650 0.00090 7 5 1 3.58272 0.03465 0.00118 7 5 2 0.15842 0.00151 0.00005 7 5 3 -0.24400 -0.00233 -0.00008 7 5 4 3.86497 0.03675 0.00125 7 5 5 5.18839 0.03861 0.00131 7 6 1 1.61412 0.01533 0.00052 7 6 2 0.30669 0.00288 0.00010 7 6 3 -0.22047 -0.00207 -0.00007 7 6 4 -0.71843 -0.00671 -0.00023 7 6 5 19.26494 0.14078 0.00479 7 6 6 3.64147 0.02613 0.00089 7 7 1 -62.56554 -0.54276 -0.01845 7 7 2 -0.97072 -0.00832 -0.00028 7 7 3 0.13138 0.00112 0.00004 7 7 4 -119.24499 -1.01701 -0.03457 7 7 5 -2.74220 -0.01830 -0.00062 7 7 6 -6.18598 -0.04055 -0.00138 7 7 7 64.89093 0.38849 0.01320 8 1 1 -6.67808 -0.08317 -0.00283 8 2 2 12.72020 0.15465 0.00526 8 3 2 0.46016 0.00559 0.00019 8 3 3 14.02614 0.17014 0.00578 8 4 1 -4.13339 -0.05061 -0.00172 8 4 4 11.77796 0.14177 0.00482 8 5 1 -0.72584 -0.00695 -0.00024 8 5 2 2.45835 0.02327 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5 2 -0.20361 -0.00192 -0.00007 9 5 3 0.22741 0.00214 0.00007 9 5 4 5.61174 0.05265 0.00179 9 5 5 18.07223 0.13268 0.00451 9 6 1 -1.24368 -0.01165 -0.00040 9 6 3 -0.75308 -0.00696 -0.00024 9 6 4 1.50033 0.01382 0.00047 9 6 5 -5.74097 -0.04139 -0.00141 9 6 6 15.03498 0.10645 0.00362 9 7 1 -5.81487 -0.04977 -0.00169 9 7 2 2.80639 0.02373 0.00081 9 7 3 -2.16750 -0.01831 -0.00062 9 7 4 3.54001 0.02979 0.00101 9 7 5 -13.13154 -0.08648 -0.00294 9 7 6 -7.67890 -0.04966 -0.00169 9 7 7 -16.12639 -0.09525 -0.00324 9 8 1 2.73593 0.02320 0.00079 9 8 2 49.91893 0.41824 0.01422 9 8 3 -7.30969 -0.06117 -0.00208 9 8 4 -11.71980 -0.09770 -0.00332 9 8 5 -16.51802 -0.10777 -0.00366 9 8 6 4.27484 0.02739 0.00093 9 8 7 1.37477 0.00804 0.00027 9 8 8 -7.32383 -0.04246 -0.00144 9 9 1 11.57435 0.09774 0.00332 9 9 2 -22.97082 -0.19166 -0.00651 9 9 3 7.35794 0.06132 0.00208 9 9 4 -40.89258 -0.33950 -0.01154 9 9 5 -39.40483 -0.25602 -0.00870 9 9 6 9.96588 0.06359 0.00216 9 9 7 2.12609 0.01239 0.00042 9 9 8 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-141.53264 -0.06912 -0.00235 39 29 1 20.57935 0.03062 0.00104 39 29 2 -29.47066 -0.04333 -0.00147 39 29 3 3.31904 0.00487 0.00017 39 29 4 3.02357 0.00442 0.00015 39 29 8 -1.24753 -0.00127 -0.00004 39 29 12 -4.77564 -0.00460 -0.00016 39 29 13 2.70572 0.00260 0.00009 39 29 15 3.84795 0.00344 0.00012 39 29 16 1.86134 0.00163 0.00006 39 29 17 -1.40036 -0.00119 -0.00004 39 29 21 -2.16778 -0.00141 -0.00005 39 29 24 6.26581 0.00281 0.00010 39 30 1 -164.81831 -0.23746 -0.00807 39 30 2 6.43153 0.00916 0.00031 39 30 3 -10.25823 -0.01459 -0.00050 39 30 4 -15.75106 -0.02231 -0.00076 39 30 5 2.66250 0.00295 0.00010 39 30 6 -1.01298 -0.00110 -0.00004 39 30 7 7.51463 0.00747 0.00025 39 30 8 -2.49441 -0.00246 -0.00008 39 30 9 -5.70356 -0.00560 -0.00019 39 30 11 3.80999 0.00369 0.00013 39 30 12 4.80294 0.00448 0.00015 39 30 13 -5.43841 -0.00506 -0.00017 39 30 15 2.84048 0.00246 0.00008 39 30 18 16.01124 0.01273 0.00043 39 30 20 -5.54590 -0.00371 -0.00013 39 30 22 -5.65003 -0.00346 -0.00012 39 30 23 -3.82088 -0.00194 -0.00007 39 30 24 -34.67348 -0.01503 -0.00051 39 31 1 872.01409 1.24735 0.04240 39 31 2 5.68835 0.00804 0.00027 39 31 3 -1.68188 -0.00237 -0.00008 39 31 4 108.73239 0.15291 0.00520 39 31 5 -12.83518 -0.01413 -0.00048 39 31 6 12.18114 0.01317 0.00045 39 31 7 -38.61346 -0.03812 -0.00130 39 31 8 16.80132 0.01643 0.00056 39 31 9 35.04208 0.03413 0.00116 39 31 10 -1.45988 -0.00142 -0.00005 39 31 11 -13.22376 -0.01272 -0.00043 39 31 12 -31.64891 -0.02930 -0.00100 39 31 13 28.00498 0.02585 0.00088 39 31 14 10.33957 0.00943 0.00032 39 31 15 -7.17002 -0.00616 -0.00021 39 31 16 9.31169 0.00785 0.00027 39 31 17 -2.75052 -0.00224 -0.00008 39 31 18 -77.05796 -0.06085 -0.00207 39 31 20 26.12321 0.01735 0.00059 39 31 22 47.29128 0.02873 0.00098 39 31 23 19.96916 0.01005 0.00034 39 31 24 185.06561 0.07966 0.00271 39 32 1 -58.53189 -0.07899 -0.00268 39 32 2 32.70593 0.04361 0.00148 39 32 3 10.12092 0.01348 0.00046 39 32 4 -6.81858 -0.00905 -0.00031 39 32 5 -3.02083 -0.00314 -0.00011 39 32 6 -1.97634 -0.00202 -0.00007 39 32 7 4.23446 0.00394 0.00013 39 32 8 -1.25610 -0.00116 -0.00004 39 32 9 -2.00928 -0.00185 -0.00006 39 32 12 -4.50610 -0.00394 -0.00013 39 32 13 3.46332 0.00302 0.00010 39 32 14 -1.86477 -0.00160 -0.00005 39 32 15 9.50793 0.00770 0.00026 39 32 18 11.03233 0.00822 0.00028 39 32 20 -2.07732 -0.00130 -0.00004 39 32 22 -4.16309 -0.00239 -0.00008 39 32 24 -7.87991 -0.00320 -0.00011 39 33 1 -39.84805 -0.04856 -0.00165 39 33 2 7.52629 0.00906 0.00031 39 33 3 54.82116 0.06593 0.00224 39 33 4 3.52444 0.00422 0.00014 39 33 5 2.03037 0.00190 0.00006 39 33 6 3.20732 0.00295 0.00010 39 33 7 16.28801 0.01370 0.00047 39 33 8 -3.51141 -0.00293 -0.00010 39 33 9 -3.84740 -0.00319 -0.00011 39 33 10 2.84455 0.00235 0.00008 39 33 12 6.23400 0.00492 0.00017 39 33 15 -6.64667 -0.00486 -0.00017 39 33 16 2.55966 0.00184 0.00006 39 33 18 -3.01997 -0.00203 -0.00007 39 33 20 -2.44615 -0.00138 -0.00005 39 33 21 2.44301 0.00130 0.00004 39 33 24 -7.68615 -0.00282 -0.00010 39 34 1 109.75805 0.11166 0.00380 39 34 2 24.26613 0.02439 0.00083 39 34 3 46.86822 0.04706 0.00160 39 34 4 -6.89481 -0.00690 -0.00023 39 34 7 -54.48050 -0.03825 -0.00130 39 34 8 8.25877 0.00574 0.00020 39 34 9 15.83848 0.01097 0.00037 39 34 10 -4.94514 -0.00341 -0.00012 39 34 11 6.60311 0.00452 0.00015 39 34 12 -7.29707 -0.00480 -0.00016 39 34 13 12.13805 0.00797 0.00027 39 34 14 2.87570 0.00186 0.00006 39 34 15 26.69123 0.01630 0.00055 39 34 18 17.95438 0.01008 0.00034 39 34 20 -3.27250 -0.00155 -0.00005 39 34 21 -4.82299 -0.00214 -0.00007 39 34 24 9.54640 0.00292 0.00010 39 35 1 -28.06683 -0.02843 -0.00097 39 35 2 16.37993 0.01640 0.00056 39 35 3 -8.63009 -0.00863 -0.00029 39 35 4 7.42429 0.00739 0.00025 39 35 5 11.39519 0.00888 0.00030 39 35 6 5.50731 0.00422 0.00014 39 35 7 18.60357 0.01301 0.00044 39 35 8 -5.96715 -0.00413 -0.00014 39 35 9 -6.60754 -0.00456 -0.00015 39 35 10 2.06512 0.00142 0.00005 39 35 12 9.10490 0.00597 0.00020 39 35 13 -13.41729 -0.00877 -0.00030 39 35 15 -16.30321 -0.00992 -0.00034 39 35 16 3.90384 0.00233 0.00008 39 35 18 -10.92051 -0.00611 -0.00021 39 35 24 -5.41868 -0.00165 -0.00006 39 36 1 391.94276 0.24417 0.00830 39 36 2 -6.48145 -0.00399 -0.00014 39 36 3 -15.74801 -0.00968 -0.00033 39 36 4 49.90836 0.03057 0.00104 39 36 6 23.61119 0.01111 0.00038 39 36 7 -235.62946 -0.10130 -0.00344 39 36 8 46.43612 0.01978 0.00067 39 36 9 88.47612 0.03753 0.00128 39 36 10 -10.98945 -0.00464 -0.00016 39 36 11 55.72813 0.02335 0.00079 39 36 12 -66.79013 -0.02693 -0.00092 39 36 13 62.43728 0.02510 0.00085 39 36 15 127.23175 0.04759 0.00162 39 36 18 125.49621 0.04316 0.00147 39 36 20 -6.23278 -0.00180 -0.00006 39 36 22 -11.81749 -0.00313 -0.00011 39 37 1 30.63235 0.01427 0.00049 39 37 2 -4.13020 -0.00190 -0.00006 39 37 3 -11.79918 -0.00543 -0.00018 39 37 4 309.06231 0.14160 0.00481 39 37 5 -10.65810 -0.00382 -0.00013 39 37 6 -7.69629 -0.00271 -0.00009 39 37 7 -40.33614 -0.01297 -0.00044 39 37 8 10.59509 0.00338 0.00011 39 37 9 25.67178 0.00815 0.00028 39 37 11 35.27204 0.01105 0.00038 39 37 12 -23.53580 -0.00710 -0.00024 39 37 13 21.47217 0.00646 0.00022 39 37 15 28.54934 0.00799 0.00027 39 37 18 24.65090 0.00634 0.00022 39 37 19 -5.29505 -0.00118 -0.00004 39 37 23 -10.35379 -0.00170 -0.00006 39 38 1 30.80256 0.01218 0.00041 39 38 2 115.37950 0.04509 0.00153 39 38 3 23.31627 0.00910 0.00031 39 38 4 -282.12346 -0.10970 -0.00373 39 38 7 -7.74954 -0.00212 -0.00007 39 38 8 -4.70023 -0.00127 -0.00004 39 38 9 -17.34506 -0.00467 -0.00016 39 38 11 -28.41044 -0.00756 -0.00026 39 38 14 6.10097 0.00154 0.00005 39 38 15 -5.23387 -0.00124 -0.00004 39 38 17 -32.60081 -0.00734 -0.00025 39 38 18 -14.30531 -0.00312 -0.00011 39 39 1 1171.97938 0.36053 0.01225 39 39 2 -50.03953 -0.01521 -0.00052 39 39 3 -28.98105 -0.00880 -0.00030 39 39 4 -9384.06460 -2.83812 -0.09647 39 39 5 160.89230 0.03808 0.00129 39 39 6 15.69522 0.00365 0.00012 39 39 7 -348.45497 -0.07398 -0.00251 39 39 8 -144.86173 -0.03047 -0.00104 39 39 9 -563.28773 -0.11799 -0.00401 39 39 11 -921.27119 -0.19057 -0.00648 39 39 12 46.15010 0.00919 0.00031 39 39 13 -38.30351 -0.00760 -0.00026 39 39 15 -129.73188 -0.02396 -0.00081 39 39 18 -143.31344 -0.02434 -0.00083 39 39 19 -12.61627 -0.00185 -0.00006 39 39 20 31.05750 0.00444 0.00015 39 39 22 41.78072 0.00546 0.00019 39 39 23 -32.84572 -0.00355 -0.00012 39 39 24 -39.86461 -0.00369 -0.00013 Num. of 3rd derivatives larger than 0.371D-04: 4447 over 10660 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 369.61904 65.40666 1.17643 2 1 1 1 0.29029 0.05076 0.00091 2 2 2 1 -0.43054 -0.07349 -0.00132 2 2 2 2 171.32218 28.89550 0.51973 3 1 1 1 -0.67567 -0.11800 -0.00212 3 2 2 1 0.10532 0.01796 0.00032 3 2 2 2 0.04919 0.00829 0.00015 3 3 1 1 -0.01703 -0.00293 -0.00005 3 3 2 1 -0.43624 -0.07430 -0.00134 3 3 2 2 171.68312 28.89067 0.51964 3 3 3 1 0.12098 0.02058 0.00037 3 3 3 2 -6.36529 -1.06993 -0.01924 3 3 3 3 173.23977 29.08648 0.52316 4 1 1 1 -152.45597 -26.52328 -0.47706 4 2 1 1 0.15250 0.02621 0.00047 4 2 2 2 -0.82482 -0.13842 -0.00249 4 3 1 1 0.44118 0.07575 0.00136 4 3 2 2 -0.47057 -0.07888 -0.00142 4 3 3 2 -0.79677 -0.13341 -0.00240 4 3 3 3 -0.44427 -0.07430 -0.00134 4 4 1 1 121.38610 20.76190 0.37343 4 4 2 1 0.47974 0.08108 0.00146 4 4 2 2 -0.01406 -0.00235 -0.00004 4 4 3 3 -0.02292 -0.00382 -0.00007 4 4 4 1 35.29323 5.93478 0.10675 4 4 4 2 0.68614 0.11400 0.00205 4 4 4 3 0.34146 0.05667 0.00102 4 4 4 4 135.51173 22.40296 0.40295 5 1 1 1 3.50503 0.47722 0.00858 5 2 2 2 -0.31107 -0.04085 -0.00073 5 3 2 2 0.06701 0.00879 0.00016 5 3 3 2 -0.28191 -0.03694 -0.00066 5 3 3 3 0.08077 0.01057 0.00019 5 4 1 1 -2.42272 -0.32430 -0.00583 5 4 2 2 -0.01600 -0.00209 -0.00004 5 4 3 3 -0.02501 -0.00326 -0.00006 5 4 4 1 0.93502 0.12305 0.00221 5 4 4 2 -0.01986 -0.00258 -0.00005 5 4 4 4 -3.24964 -0.42044 -0.00756 5 5 1 1 -0.87467 -0.09163 -0.00165 5 5 2 2 -0.62509 -0.06393 -0.00115 5 5 3 3 -0.71719 -0.07318 -0.00132 5 5 4 4 -0.81602 -0.08262 -0.00149 5 5 5 1 -0.07798 -0.00628 -0.00011 5 5 5 2 0.57345 0.04567 0.00082 5 5 5 4 0.56543 0.04481 0.00081 5 5 5 5 76.07756 4.71787 0.08486 6 1 1 1 2.81372 0.37621 0.00677 6 2 2 2 -0.07284 -0.00940 -0.00017 6 3 1 1 -0.01770 -0.00234 -0.00004 6 3 2 2 -0.77251 -0.09952 -0.00179 6 3 3 2 -0.04524 -0.00582 -0.00010 6 3 3 3 -0.69124 -0.08885 -0.00160 6 4 1 1 -0.65788 -0.08648 -0.00156 6 4 4 1 0.75377 0.09741 0.00175 6 4 4 4 0.34085 0.04331 0.00078 6 5 1 1 0.33689 0.03466 0.00062 6 5 3 3 -0.03204 -0.00321 -0.00006 6 5 4 4 -0.07090 -0.00705 -0.00013 6 5 5 1 -0.26978 -0.02135 -0.00038 6 5 5 3 -0.17743 -0.01386 -0.00025 6 5 5 4 -0.06316 -0.00491 -0.00009 6 5 5 5 1.78655 0.10880 0.00196 6 6 1 1 -0.17453 -0.01763 -0.00032 6 6 2 2 -0.62068 -0.06122 -0.00110 6 6 3 3 -0.64404 -0.06338 -0.00114 6 6 4 1 0.11489 0.01141 0.00021 6 6 4 4 -0.08306 -0.00811 -0.00015 6 6 5 1 -0.09323 -0.00725 -0.00013 6 6 5 2 0.56951 0.04374 0.00079 6 6 5 4 0.55320 0.04227 0.00076 6 6 5 5 77.51459 4.63574 0.08338 6 6 6 1 -0.24743 -0.01889 -0.00034 6 6 6 3 -0.25453 -0.01917 -0.00034 6 6 6 4 -0.06289 -0.00472 -0.00008 6 6 6 5 -0.66195 -0.03888 -0.00070 6 6 6 6 79.57216 4.58927 0.08254 7 1 1 1 -3.95837 -0.48340 -0.00869 7 2 2 2 0.67721 0.07978 0.00143 7 3 1 1 0.01895 0.00228 0.00004 7 3 2 2 -0.65094 -0.07660 -0.00138 7 3 3 2 0.68980 0.08108 0.00146 7 3 3 3 -0.65770 -0.07721 -0.00139 7 4 1 1 4.09180 0.49127 0.00884 7 4 4 1 4.28609 0.50592 0.00910 7 4 4 4 -5.66466 -0.65737 -0.01182 7 5 1 1 -2.20169 -0.20687 -0.00372 7 5 2 2 0.17127 0.01571 0.00028 7 5 3 3 0.16416 0.01502 0.00027 7 5 4 4 2.70629 0.24578 0.00442 7 5 5 1 0.24711 0.01786 0.00032 7 5 5 2 0.06699 0.00479 0.00009 7 5 5 4 0.03982 0.00283 0.00005 7 5 5 5 0.78065 0.04342 0.00078 7 6 1 1 1.99494 0.18408 0.00331 7 6 2 2 0.03385 0.00305 0.00005 7 6 3 3 0.03930 0.00353 0.00006 7 6 4 4 2.14086 0.19094 0.00343 7 6 5 5 3.36025 0.18355 0.00330 7 6 6 2 0.06295 0.00434 0.00008 7 6 6 3 -0.05292 -0.00364 -0.00007 7 6 6 4 0.03168 0.00217 0.00004 7 6 6 5 0.62984 0.03379 0.00061 7 6 6 6 3.73424 0.19671 0.00354 7 7 1 1 -53.98398 -4.54971 -0.08183 7 7 2 1 -0.43118 -0.03591 -0.00065 7 7 2 2 -0.48877 -0.04022 -0.00072 7 7 3 1 -0.14167 -0.01178 -0.00021 7 7 3 2 0.42525 0.03495 0.00063 7 7 3 3 -0.53132 -0.04362 -0.00078 7 7 4 1 -64.65397 -5.35709 -0.09635 7 7 4 2 -0.75053 -0.06145 -0.00111 7 7 4 3 -0.30554 -0.02499 -0.00045 7 7 4 4 -129.61496 -10.55855 -0.18991 7 7 5 1 1.02676 0.06658 0.00120 7 7 5 2 0.03994 0.00256 0.00005 7 7 5 4 0.70304 0.04482 0.00081 7 7 5 5 0.20705 0.01033 0.00019 7 7 6 1 -0.03620 -0.00231 -0.00004 7 7 6 3 -0.04450 -0.00280 -0.00005 7 7 6 4 -0.79426 -0.04972 -0.00089 7 7 6 5 0.35783 0.01753 0.00032 7 7 6 6 -0.17237 -0.00829 -0.00015 7 7 7 1 4.99766 0.29068 0.00523 7 7 7 2 0.12065 0.00693 0.00012 7 7 7 3 0.06266 0.00360 0.00006 7 7 7 4 14.94289 0.85446 0.01537 7 7 7 5 0.41796 0.01870 0.00034 7 7 7 6 -0.54962 -0.02415 -0.00043 7 7 7 7 17.17246 0.68929 0.01240 8 1 1 1 -1.41691 -0.17143 -0.00308 8 2 1 1 0.05192 0.00621 0.00011 8 2 2 1 -0.04911 -0.00580 -0.00010 8 2 2 2 13.35618 1.55877 0.02804 8 3 2 2 0.64561 0.07526 0.00135 8 3 3 1 -0.04761 -0.00561 -0.00010 8 3 3 2 12.82188 1.49302 0.02685 8 3 3 3 0.16136 0.01877 0.00034 8 4 1 1 1.14803 0.13656 0.00246 8 4 2 2 -0.04585 -0.00532 -0.00010 8 4 3 3 -0.04434 -0.00514 -0.00009 8 4 4 1 -2.67711 -0.31307 -0.00563 8 4 4 2 0.06576 0.00760 0.00014 8 4 4 3 0.02159 0.00249 0.00004 8 4 4 4 5.33163 0.61298 0.01103 8 5 1 1 2.51174 0.23381 0.00421 8 5 2 2 1.31401 0.11942 0.00215 8 5 3 3 1.31873 0.11957 0.00215 8 5 4 4 1.42282 0.12802 0.00230 8 5 5 1 -0.10804 -0.00774 -0.00014 8 5 5 2 0.38177 0.02702 0.00049 8 5 5 5 1.87556 0.10336 0.00186 8 6 1 1 -0.88746 -0.08113 -0.00146 8 6 2 2 -0.06368 -0.00568 -0.00010 8 6 3 3 -0.03688 -0.00328 -0.00006 8 6 4 4 -0.06356 -0.00562 -0.00010 8 6 5 5 -0.57168 -0.03094 -0.00056 8 6 6 1 0.03034 0.00210 0.00004 8 6 6 2 0.33515 0.02287 0.00041 8 6 6 4 -0.04405 -0.00299 -0.00005 8 6 6 5 1.91322 0.10168 0.00183 8 6 6 6 -0.64033 -0.03342 -0.00060 8 7 1 1 14.68814 1.22640 0.02206 8 7 2 2 -4.81276 -0.39231 -0.00706 8 7 3 3 -4.94432 -0.40212 -0.00723 8 7 4 4 14.11855 1.13942 0.02049 8 7 5 5 -0.18071 -0.00893 -0.00016 8 7 7 1 -1.06188 -0.06119 -0.00110 8 7 7 2 0.11473 0.00653 0.00012 8 7 7 4 -2.83300 -0.16049 -0.00289 8 7 7 5 -0.43787 -0.01941 -0.00035 8 7 7 6 -0.46890 -0.02042 -0.00037 8 7 7 7 -1.25199 -0.04979 -0.00090 8 8 1 1 -8.75453 -0.72418 -0.01303 8 8 2 1 0.18737 0.01531 0.00028 8 8 2 2 -82.60916 -6.67135 -0.11999 8 8 3 1 -0.05234 -0.00427 -0.00008 8 8 3 2 -5.03316 -0.40601 -0.00730 8 8 3 3 -82.54124 -6.65074 -0.11962 8 8 4 1 0.92979 0.07562 0.00136 8 8 4 2 0.37794 0.03037 0.00055 8 8 4 3 0.23952 0.01922 0.00035 8 8 4 4 -5.45576 -0.43621 -0.00785 8 8 5 1 0.24081 0.01533 0.00028 8 8 5 2 0.61221 0.03850 0.00069 8 8 5 5 -0.27167 -0.01330 -0.00024 8 8 6 1 0.14975 0.00936 0.00017 8 8 6 3 -0.28052 -0.01730 -0.00031 8 8 6 4 -0.07407 -0.00455 -0.00008 8 8 6 6 -0.10420 -0.00492 -0.00009 8 8 7 1 0.20066 0.01146 0.00021 8 8 7 2 0.66868 0.03772 0.00068 8 8 7 3 -0.37462 -0.02111 -0.00038 8 8 7 4 0.53473 0.03001 0.00054 8 8 7 5 -0.13103 -0.00576 -0.00010 8 8 7 6 -0.07986 -0.00344 -0.00006 8 8 7 7 0.41391 0.01631 0.00029 8 8 8 1 -0.04483 -0.00254 -0.00005 8 8 8 2 13.80847 0.77164 0.01388 8 8 8 3 0.93054 0.05194 0.00093 8 8 8 4 -0.27253 -0.01515 -0.00027 8 8 8 5 0.64394 0.02802 0.00050 8 8 8 6 0.07789 0.00333 0.00006 8 8 8 7 0.64588 0.02521 0.00045 8 8 8 8 11.48070 0.44394 0.00798 9 1 1 1 -4.41224 -0.53162 -0.00956 9 2 2 2 -6.21597 -0.72246 -0.01299 9 3 2 2 0.91075 0.10573 0.00190 9 3 3 2 -5.90413 -0.68466 -0.01231 9 3 3 3 1.07912 0.12500 0.00225 9 4 1 1 4.17124 0.49411 0.00889 9 4 2 2 0.02054 0.00238 0.00004 9 4 3 3 0.02256 0.00260 0.00005 9 4 4 1 -8.09365 -0.94259 -0.01695 9 4 4 2 0.05202 0.00599 0.00011 9 4 4 3 0.04978 0.00572 0.00010 9 4 4 4 14.50727 1.66103 0.02988 9 5 1 1 7.66206 0.71031 0.01278 9 5 2 2 -0.05776 -0.00523 -0.00009 9 5 3 3 -0.12354 -0.01116 -0.00020 9 5 4 4 5.34644 0.47907 0.00862 9 5 5 1 -0.30197 -0.02154 -0.00039 9 5 5 2 0.05126 0.00361 0.00006 9 5 5 4 0.03075 0.00216 0.00004 9 5 5 5 3.15035 0.17289 0.00311 9 6 1 1 -2.46463 -0.22438 -0.00404 9 6 4 4 0.37499 0.03300 0.00059 9 6 5 5 -0.84025 -0.04528 -0.00081 9 6 6 1 0.08047 0.00554 0.00010 9 6 6 2 0.04648 0.00316 0.00006 9 6 6 3 0.04122 0.00280 0.00005 9 6 6 4 -0.09704 -0.00656 -0.00012 9 6 6 5 3.30088 0.17470 0.00314 9 6 6 6 -0.93562 -0.04863 -0.00087 9 7 1 1 33.42512 2.77936 0.04999 9 7 2 2 2.10592 0.17096 0.00307 9 7 3 3 2.16905 0.17568 0.00316 9 7 4 4 8.27740 0.66527 0.01197 9 7 5 5 -0.26683 -0.01313 -0.00024 9 7 6 6 0.11511 0.00546 0.00010 9 7 7 1 -1.30466 -0.07487 -0.00135 9 7 7 2 -0.14464 -0.00820 -0.00015 9 7 7 4 -3.29570 -0.18593 -0.00334 9 7 7 5 -1.07243 -0.04735 -0.00085 9 7 7 6 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9 9 3 2.80943 0.15428 0.00277 10 9 9 4 0.37836 0.02070 0.00037 10 9 9 6 0.35107 0.01476 0.00027 10 9 9 7 -0.62105 -0.02385 -0.00043 10 9 9 8 -0.05800 -0.00221 -0.00004 10 9 9 9 1.58095 0.05990 0.00108 10 10 1 1 -0.41796 -0.03402 -0.00061 10 10 2 1 0.23339 0.01877 0.00034 10 10 2 2 -93.62419 -7.44011 -0.13382 10 10 3 1 -0.06268 -0.00504 -0.00009 10 10 3 2 -1.29062 -0.10245 -0.00184 10 10 3 3 -93.49121 -7.41269 -0.13333 10 10 4 1 -0.58253 -0.04662 -0.00084 10 10 4 2 0.44283 0.03502 0.00063 10 10 4 3 0.25620 0.02024 0.00036 10 10 4 4 -1.01177 -0.07960 -0.00143 10 10 5 2 0.88734 0.05491 0.00099 10 10 5 5 -0.26719 -0.01288 -0.00023 10 10 6 3 -0.41814 -0.02538 -0.00046 10 10 6 5 -0.09017 -0.00427 -0.00008 10 10 6 6 -0.06801 -0.00316 -0.00006 10 10 7 1 0.05878 0.00330 0.00006 10 10 7 2 0.76459 0.04244 0.00076 10 10 7 3 -0.51500 -0.02855 -0.00051 10 10 7 4 0.20750 0.01146 0.00021 10 10 7 5 -0.14691 -0.00635 -0.00011 10 10 7 6 -0.12900 -0.00548 -0.00010 10 10 7 7 0.60741 0.02355 0.00042 10 10 8 1 -0.05251 -0.00292 -0.00005 10 10 8 2 15.19941 0.83580 0.01503 10 10 8 3 0.57171 0.03140 0.00056 10 10 8 4 -0.07228 -0.00395 -0.00007 10 10 8 5 0.89728 0.03842 0.00069 10 10 8 6 -0.11353 -0.00477 -0.00009 10 10 8 7 0.60103 0.02308 0.00042 10 10 8 8 10.64515 0.40505 0.00729 10 10 9 2 -6.80010 -0.37239 -0.00670 10 10 9 3 1.08400 0.05929 0.00107 10 10 9 4 -0.08390 -0.00457 -0.00008 10 10 9 5 -1.03501 -0.04414 -0.00079 10 10 9 6 -0.11700 -0.00490 -0.00009 10 10 9 7 -0.22059 -0.00844 -0.00015 10 10 9 8 -4.30564 -0.16316 -0.00293 10 10 9 9 1.83223 0.06914 0.00124 10 10 10 2 0.59116 0.03225 0.00058 10 10 10 3 16.81675 0.91628 0.01648 10 10 10 5 0.16498 0.00701 0.00013 10 10 10 6 -0.67934 -0.02834 -0.00051 10 10 10 7 -0.52879 -0.02015 -0.00036 10 10 10 8 0.59402 0.02242 0.00040 10 10 10 9 0.98073 0.03687 0.00066 10 10 10 10 13.98853 0.52377 0.00942 11 1 1 1 -3.87054 -0.46057 -0.00828 11 2 1 1 0.06399 0.00752 0.00014 11 2 2 2 1.65200 0.18962 0.00341 11 3 2 2 -0.45021 -0.05162 -0.00093 11 3 3 2 1.51379 0.17337 0.00312 11 3 3 3 -0.47564 -0.05441 -0.00098 11 4 1 1 6.11370 0.71522 0.01286 11 4 4 1 -13.43265 -1.54494 -0.02779 11 4 4 2 0.08153 0.00926 0.00017 11 4 4 3 0.04105 0.00466 0.00008 11 4 4 4 12.77441 1.44446 0.02598 11 5 1 1 11.25300 1.03025 0.01853 11 5 2 2 -0.26257 -0.02347 -0.00042 11 5 3 3 -0.22444 -0.02002 -0.00036 11 5 4 4 8.59797 0.76086 0.01369 11 5 5 1 -0.36922 -0.02601 -0.00047 11 5 5 2 -0.03420 -0.00238 -0.00004 11 5 5 4 0.53232 0.03687 0.00066 11 5 5 5 5.43972 0.29482 0.00530 11 6 1 1 -3.43910 -0.30920 -0.00556 11 6 2 2 -0.03752 -0.00329 -0.00006 11 6 3 3 -0.04551 -0.00399 -0.00007 11 6 4 4 1.14815 0.09978 0.00179 11 6 5 5 -0.20392 -0.01085 -0.00020 11 6 6 1 0.05683 0.00386 0.00007 11 6 6 4 0.18527 0.01237 0.00022 11 6 6 5 5.64409 0.29500 0.00531 11 6 6 6 -0.59230 -0.03040 -0.00055 11 7 1 1 32.59374 2.67658 0.04814 11 7 2 2 -0.37006 -0.02967 -0.00053 11 7 3 3 -0.37602 -0.03008 -0.00054 11 7 4 4 -41.78934 -3.31697 -0.05966 11 7 5 5 -0.31777 -0.01545 -0.00028 11 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39 24 5 -5.53427 -0.00383 -0.00007 39 39 24 6 5.69964 0.00387 0.00007 39 39 24 7 -110.83555 -0.06879 -0.00124 39 39 24 8 17.34435 0.01066 0.00019 39 39 24 9 14.97990 0.00917 0.00016 39 39 24 10 -27.75482 -0.01693 -0.00030 39 39 24 11 -94.38760 -0.05708 -0.00103 39 39 24 12 284.22314 0.16541 0.00298 39 39 24 13 -253.64777 -0.14718 -0.00265 39 39 24 14 -9.11133 -0.00522 -0.00009 39 39 24 15 -456.91795 -0.24672 -0.00444 39 39 24 16 -13.28259 -0.00704 -0.00013 39 39 24 17 -5.55562 -0.00284 -0.00005 39 39 24 18 -593.04927 -0.29443 -0.00530 39 39 24 19 5.89550 0.00253 0.00005 39 39 24 20 110.20663 0.04601 0.00083 39 39 24 22 176.99403 0.06760 0.00122 39 39 24 23 75.99775 0.02404 0.00043 39 39 24 24 377.55966 0.10218 0.00184 39 39 25 25 -6.58870 -0.01953 -0.00035 39 39 26 25 -8.17620 -0.02420 -0.00044 39 39 26 26 -4453.64365 -13.16867 -0.23686 39 39 27 25 0.73997 0.00219 0.00004 39 39 27 26 -35.75933 -0.10560 -0.00190 39 39 27 27 -7.79121 -0.02298 -0.00041 39 39 28 26 -11.08619 -0.02259 -0.00041 39 39 28 28 1743.67843 2.44913 0.04405 39 39 29 26 -7.05500 -0.01318 -0.00024 39 39 29 28 20.43299 0.02632 0.00047 39 39 29 29 8.42496 0.00995 0.00018 39 39 30 25 2.60248 0.00471 0.00008 39 39 30 26 21.65319 0.03918 0.00070 39 39 30 28 -186.54929 -0.23263 -0.00418 39 39 30 29 -6.25641 -0.00715 -0.00013 39 39 30 30 59.11184 0.06545 0.00118 39 39 31 26 -116.52923 -0.20933 -0.00377 39 39 31 27 -1.42500 -0.00256 -0.00005 39 39 31 28 988.01997 1.22326 0.02200 39 39 31 29 35.52944 0.04034 0.00073 39 39 31 30 -279.22967 -0.30693 -0.00552 39 39 31 31 1491.45384 1.62769 0.02928 39 39 32 26 -2.57241 -0.00436 -0.00008 39 39 32 27 -4.44328 -0.00752 -0.00014 39 39 32 28 -70.61395 -0.08248 -0.00148 39 39 32 29 -5.63554 -0.00604 -0.00011 39 39 32 30 20.68650 0.02145 0.00039 39 39 32 31 -111.22149 -0.11452 -0.00206 39 39 32 32 13.97684 0.01358 0.00024 39 39 33 25 2.79081 0.00428 0.00008 39 39 33 26 9.48294 0.01451 0.00026 39 39 33 28 -25.06680 -0.02644 -0.00048 39 39 33 29 -3.58895 -0.00347 -0.00006 39 39 33 30 19.88367 0.01862 0.00033 39 39 33 31 -103.67278 -0.09639 -0.00173 39 39 33 32 5.81538 0.00510 0.00009 39 39 33 33 8.46710 0.00671 0.00012 39 39 34 25 -2.23462 -0.00286 -0.00005 39 39 34 26 -16.06130 -0.02052 -0.00037 39 39 34 28 58.45760 0.05147 0.00093 39 39 34 29 7.61751 0.00615 0.00011 39 39 34 30 -52.88812 -0.04134 -0.00074 39 39 34 31 293.59674 0.22787 0.00410 39 39 34 32 -15.08704 -0.01105 -0.00020 39 39 34 33 -14.50681 -0.00959 -0.00017 39 39 34 34 56.37668 0.03112 0.00056 39 39 35 26 16.46304 0.02095 0.00038 39 39 35 27 1.93221 0.00246 0.00004 39 39 35 29 -7.06932 -0.00568 -0.00010 39 39 35 30 15.80486 0.01230 0.00022 39 39 35 31 -78.97733 -0.06105 -0.00110 39 39 35 32 6.13394 0.00447 0.00008 39 39 35 33 5.90264 0.00389 0.00007 39 39 35 34 -18.90743 -0.01039 -0.00019 39 39 35 35 9.22544 0.00505 0.00009 39 39 36 25 2.74145 0.00215 0.00004 39 39 36 26 -53.61464 -0.04195 -0.00075 39 39 36 28 161.46647 0.08706 0.00157 39 39 36 29 36.47036 0.01803 0.00032 39 39 36 30 -197.13277 -0.09437 -0.00170 39 39 36 31 1083.70269 0.51508 0.00926 39 39 36 32 -60.18795 -0.02699 -0.00049 39 39 36 33 -78.13602 -0.03164 -0.00057 39 39 36 34 234.23705 0.07918 0.00142 39 39 36 35 -92.00851 -0.03097 -0.00056 39 39 36 36 949.21293 0.19649 0.00353 39 39 37 26 -29.56103 -0.01730 -0.00031 39 39 37 28 -30.77109 -0.01241 -0.00022 39 39 37 29 6.61623 0.00245 0.00004 39 39 37 30 -37.94057 -0.01359 -0.00024 39 39 37 31 203.69642 0.07242 0.00130 39 39 37 32 -14.86316 -0.00499 -0.00009 39 39 37 33 -25.96516 -0.00786 -0.00014 39 39 37 34 63.18025 0.01598 0.00029 39 39 37 35 -20.26570 -0.00510 -0.00009 39 39 37 36 203.71537 0.03154 0.00057 39 39 37 37 116.29458 0.01347 0.00024 39 39 38 26 24.38135 0.01211 0.00022 39 39 38 27 13.80114 0.00685 0.00012 39 39 38 28 18.80112 0.00644 0.00012 39 39 38 31 7.99012 0.00241 0.00004 39 39 38 35 -19.03680 -0.00407 -0.00007 39 39 38 37 -80.96464 -0.00796 -0.00014 39 39 38 38 44.48730 0.00371 0.00007 39 39 39 26 920.67439 0.35568 0.00640 39 39 39 27 6.18485 0.00239 0.00004 39 39 39 28 815.87693 0.21724 0.00391 39 39 39 30 -45.25533 -0.01070 -0.00019 39 39 39 31 88.99060 0.02089 0.00038 39 39 39 32 -13.23160 -0.00293 -0.00005 39 39 39 33 -59.71654 -0.01194 -0.00021 39 39 39 34 156.91509 0.02619 0.00047 39 39 39 35 -56.21523 -0.00934 -0.00017 39 39 39 36 -237.02787 -0.02423 -0.00044 39 39 39 37 -2735.13937 -0.20913 -0.00376 39 39 39 38 2614.99886 0.16969 0.00305 39 39 39 39 88633.08080 4.47376 0.08047 Num. of 4th derivatives larger than 0.371D-04: 11453 over 111930 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 39, 1, 39,***,***, 0,***, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.299815D-07 / 2, 2, 0.819084D-07 / 3, 3, 0.157875D-06 / 4, 4, 0.504253D-06 / 5, 5, 0.861939D-06 / 6, 6, 0.160852D-05 / 7, 7, 0.341955D-05 / 8, 8, 0.352678D-05 / 9, 9, 0.358532D-05 / 10,10, 0.381831D-05 / 11,11, 0.488121D-05 / 12,12, 0.546623D-05 / 13,13, 0.738189D-05 / 14,14, 0.976049D-05 / 15,15, 0.110242D-04 / 16,16, 0.111044D-04 / 17,17, 0.126548D-04 / 18,18, 0.136579D-04 / 19,19, 0.140160D-04 / 20,20, 0.144250D-04 / 21,21, 0.164169D-04 / 22,22, 0.173594D-04 / 23,23, 0.182154D-04 / 24,24, 0.184312D-04 / 25,25, 0.214909D-04 / 26,26, 0.222405D-04 / 27,27, 0.225922D-04 / 28,28, 0.229685D-04 / 29,29, 0.232163D-04 / 30,30, 0.238423D-04 / 31,31, 0.342579D-04 / 32,32, 0.368355D-04 / 33,33, 0.981988D-04 / 34,34, 0.997289D-04 / 35,35, 0.100183D-03 / 36,36, 0.102368D-03 / 37,37, 0.102886D-03 / 38,38, 0.103382D-03 / 39,39, 0.105110D-03 / 1, 1, 5, -.805827D-09 / 5, 5, 5, -.833030D-09 / 1, 1, 6, -.776016D-09 / 2, 2, 6, 0.166137D-08 / 1, 3, 6, -.741116D-09 / 3, 3, 6, -.543627D-09 / 3, 4, 6, 0.268766D-08 / 4, 4, 6, -.231506D-08 / 5, 5, 6, 0.184371D-08 / 5, 6, 6, 0.655663D-09 / 6, 6, 6, 0.332230D-09 / 1, 1, 7, 0.119194D-08 / 2, 3, 7, -.325365D-08 / 1, 4, 7, -.136547D-08 / 2, 4, 7, -.117835D-08 / 5, 5, 7, -.535505D-09 / 5, 6, 7, -.222727D-08 / 6, 6, 7, -.320067D-09 / 5, 7, 7, 0.291749D-09 / 6, 7, 7, -.380261D-08 / 7, 7, 7, 0.112499D-09 / 1, 5, 8, -.721455D-09 / 3, 5, 8, -.531251D-09 / 4, 5, 8, -.231086D-08 / 2, 6, 8, -.116077D-08 / 3, 6, 8, -.106746D-08 / 2, 7, 8, 0.167952D-08 / 3, 7, 8, 0.153661D-08 / 4, 7, 8, -.264829D-08 / 5, 8, 8, 0.477375D-09 / 6, 8, 8, 0.413581D-09 / 7, 8, 8, -.638094D-09 / 1, 5, 9, 0.127627D-08 / 3, 5, 9, -.624792D-09 / 4, 5, 9, -.128344D-08 / 2, 6, 9, -.575951D-09 / 3, 6, 9, 0.239483D-08 / 4, 6, 9, -.964657D-09 / 2, 7, 9, -.375311D-08 / 3, 7, 9, 0.703791D-09 / 4, 7, 9, -.136029D-08 / 5, 8, 9, -.896308D-09 / 6, 8, 9, 0.117672D-08 / 7, 8, 9, 0.951706D-09 / 5, 9, 9, -.622394D-09 / 6, 9, 9, -.628838D-09 / 7, 9, 9, 0.468021D-09 / 2, 2,10, 0.369824D-09 / 3, 3,10, -.308021D-08 / 3, 4,10, 0.734753D-08 / 4, 4,10, 0.845954D-09 / 6, 6,10, -.563899D-09 / 5, 7,10, -.786389D-09 / 7, 7,10, -.146630D-08 / 2, 8,10, 0.599536D-08 / 3, 8,10, 0.184812D-08 / 4, 8,10, -.760596D-09 / 8, 8,10, -.218519D-08 / 1, 9,10, -.935444D-09 / 2, 9,10, 0.270985D-08 / 3, 9,10, -.382047D-08 / 4, 9,10, 0.158948D-08 / 8, 9,10, -.559374D-08 / 9, 9,10, 0.257757D-08 / 5,10,10, -.274607D-09 / 6,10,10, 0.363328D-08 / 10,10,10, 0.120080D-08 / 1, 1,11, 0.968464D-09 / 2, 3,11, 0.487992D-09 / 1, 4,11, -.787186D-09 / 2, 4,11, -.774198D-08 / 5, 5,11, -.561856D-09 / 5, 6,11, 0.133257D-08 / 6, 7,11, 0.633541D-08 / 7, 7,11, 0.358311D-09 / 2, 8,11, -.635898D-08 / 3, 8,11, -.677928D-08 / 4, 8,11, 0.123645D-08 / 8, 8,11, -.286951D-08 / 1, 9,11, -.674908D-09 / 2, 9,11, 0.137652D-07 / 3, 9,11, -.308513D-08 / 8, 9,11, 0.489438D-08 / 9, 9,11, 0.252344D-08 / 5,10,11, -.211348D-08 / 7,10,11, -.228508D-08 / 10,10,11, 0.406066D-09 / 10,11,11, -.208198D-08 / 11,11,11, 0.305773D-09 / 1, 1,12, -.404704D-09 / 2, 2,12, -.567273D-08 / 1, 3,12, -.514603D-09 / 3, 3,12, -.404135D-08 / 3, 4,12, 0.170308D-08 / 4, 4,12, -.931899D-08 / 5, 5,12, -.244371D-08 / 5, 6,12, -.505622D-09 / 6, 6,12, 0.111701D-08 / 7, 7,12, 0.960781D-08 / 2, 8,12, -.987526D-09 / 4, 8,12, 0.767037D-09 / 8, 8,12, -.651801D-08 / 2, 9,12, -.865512D-09 / 3, 9,12, 0.956926D-09 / 4, 9,12, -.111282D-08 / 8, 9,12, -.111009D-08 / 9, 9,12, -.545231D-08 / 10,10,12, 0.109034D-07 / 5,11,12, 0.266182D-08 / 7,11,12, -.753005D-08 / 11,11,12, 0.111586D-07 / 5,12,12, -.401387D-09 / 6,12,12, 0.259454D-08 / 10,12,12, -.425399D-08 / 11,12,12, 0.379174D-09 / 12,12,12, 0.112576D-07 / 1, 5,13, -.123090D-08 / 2, 7,13, -.192775D-08 / 5, 8,13, 0.593124D-09 / 7, 8,13, -.188296D-08 / 5, 9,13, 0.525720D-09 / 6, 9,13, -.539409D-09 / 7, 9,13, -.786441D-09 / 1,10,13, 0.567593D-09 / 3,10,13, 0.137801D-08 / 4,10,13, -.194612D-08 / 8,10,13, -.224836D-08 / 9,10,13, 0.512450D-08 / 1,11,13, -.604309D-09 / 2,11,13, 0.103293D-07 / 8,11,13, 0.221140D-07 / 9,11,13, 0.101773D-07 / 8,12,13, -.232718D-08 / 9,12,13, 0.347693D-08 / 6,13,13, -.501829D-09 / 10,13,13, -.115549D-08 / 12,13,13, 0.370391D-09 / 1, 1,14, -.531423D-08 / 1, 2,14, -.136395D-08 / 1, 3,14, 0.276937D-08 / 2, 3,14, -.542330D-08 / 1, 4,14, 0.188479D-07 / 2, 4,14, -.356495D-08 / 3, 4,14, -.749531D-09 / 5, 5,14, 0.217695D-08 / 5, 6,14, 0.177530D-08 / 5, 7,14, 0.727618D-09 / 6, 7,14, -.292676D-08 / 7, 7,14, -.463808D-09 / 1, 8,14, -.266721D-08 / 2, 8,14, -.404343D-08 / 3, 8,14, -.206095D-08 / 4, 8,14, -.255473D-08 / 8, 8,14, -.532070D-08 / 1, 9,14, 0.440324D-08 / 2, 9,14, 0.884161D-08 / 3, 9,14, -.115323D-08 / 4, 9,14, -.122259D-08 / 8, 9,14, 0.930022D-08 / 9, 9,14, 0.567427D-08 / 5,10,14, 0.122766D-08 / 7,10,14, -.100294D-07 / 10,10,14, -.468946D-09 / 5,11,14, -.103616D-08 / 6,11,14, 0.694246D-08 / 10,11,14, -.742926D-09 / 5,12,14, 0.766555D-08 / 6,12,14, 0.120231D-08 / 7,12,14, 0.211727D-07 / 10,12,14, 0.126065D-08 / 11,12,14, 0.105751D-07 / 12,12,14, -.547504D-09 / 1,13,14, -.887185D-09 / 2,13,14, 0.320903D-08 / 8,13,14, 0.370652D-08 / 9,13,14, 0.223566D-08 / 13,13,14, 0.416388D-09 / 5,14,14, -.895354D-09 / 6,14,14, 0.520501D-08 / 7,14,14, 0.101834D-08 / 10,14,14, -.772982D-09 / 11,14,14, 0.358214D-08 / 12,14,14, 0.288045D-07 / 14,14,14, -.290617D-08 / 1, 2,15, -.320442D-08 / 2, 2,15, 0.189650D-07 / 3, 3,15, -.985897D-09 / 3, 4,15, -.498765D-09 / 4, 4,15, -.172527D-08 / 5, 5,15, -.740045D-09 / 5, 7,15, -.928287D-09 / 7, 7,15, 0.644348D-08 / 2, 8,15, 0.399765D-08 / 8, 8,15, 0.149670D-08 / 2, 9,15, 0.185781D-08 / 8, 9,15, 0.355971D-08 / 9, 9,15, -.122801D-08 / 6,10,15, 0.401973D-08 / 10,10,15, -.117315D-08 / 5,11,15, 0.340041D-08 / 6,11,15, 0.545444D-09 / 7,11,15, 0.145113D-07 / 11,11,15, -.328792D-08 / 6,12,15, 0.300957D-08 / 10,12,15, -.587908D-08 / 3,13,15, 0.854617D-09 / 4,13,15, 0.247052D-08 / 8,13,15, 0.671814D-08 / 9,13,15, -.152430D-07 / 13,13,15, -.326368D-07 / 6,14,15, 0.925793D-09 / 7,14,15, 0.771200D-08 / 11,14,15, 0.106635D-07 / 14,14,15, 0.692626D-08 / 5,15,15, 0.110690D-08 / 6,15,15, -.138567D-07 / 7,15,15, 0.415304D-09 / 10,15,15, 0.128629D-07 / 11,15,15, 0.499517D-09 / 12,15,15, 0.228559D-07 / 14,15,15, 0.242241D-08 / 15,15,15, 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4,13,14,14, -.176025D-10 / 8,13,14,14, -.299770D-10 / 9,13,14,14, 0.472725D-10 / 13,13,14,14, 0.168239D-10 / 5,14,14,14, -.266621D-09 / 6,14,14,14, 0.359153D-10 / 7,14,14,14, -.137778D-09 / 10,14,14,14, -.757681D-11 / 11,14,14,14, -.154871D-09 / 12,14,14,14, -.122940D-10 / 14,14,14,14, 0.152256D-09 / 1, 2,15,15, 0.261492D-10 / 2, 2,15,15, -.148764D-09 / 3, 3,15,15, 0.734969D-11 / 3, 4,15,15, 0.159769D-10 / 4, 4,15,15, 0.136887D-10 / 6, 6,15,15, 0.211396D-10 / 5, 7,15,15, -.159016D-10 / 7, 7,15,15, -.254123D-10 / 2, 8,15,15, 0.599016D-10 / 3, 8,15,15, 0.160534D-10 / 4, 8,15,15, 0.374876D-10 / 8, 8,15,15, 0.917878D-10 / 2, 9,15,15, 0.233380D-10 / 3, 9,15,15, -.309354D-10 / 4, 9,15,15, -.843618D-10 / 8, 9,15,15, -.567842D-10 / 9, 9,15,15, 0.145350D-09 / 6,10,15,15, -.339604D-10 / 10,10,15,15, 0.262321D-10 / 5,11,15,15, -.807735D-11 / 7,11,15,15, -.468020D-10 / 11,11,15,15, -.454859D-10 / 6,12,15,15, -.389021D-10 / 10,12,15,15, 0.428687D-10 / 11,12,15,15, 0.828029D-11 / 12,12,15,15, 0.417957D-10 / 3,13,15,15, -.156287D-10 / 4,13,15,15, 0.763017D-11 / 8,13,15,15, -.139951D-09 / 9,13,15,15, 0.300199D-09 / 13,13,15,15, 0.545421D-09 / 6,14,15,15, -.705579D-11 / 7,14,15,15, -.498680D-10 / 11,14,15,15, -.493673D-10 / 12,14,15,15, 0.100333D-10 / 14,14,15,15, -.290595D-10 / 5,15,15,15, -.660139D-11 / 6,15,15,15, 0.707933D-10 / 7,15,15,15, -.883170D-11 / 10,15,15,15, -.584482D-10 / 12,15,15,15, -.114798D-09 / 14,15,15,15, -.166568D-10 / 15,15,15,15, 0.242421D-09 / 1, 1,16,16, 0.183725D-10 / 1, 2,16,16, -.556839D-10 / 2, 2,16,16, 0.519011D-09 / 3, 3,16,16, 0.410261D-10 / 2, 4,16,16, -.100854D-10 / 3, 4,16,16, 0.613301D-10 / 4, 4,16,16, 0.804161D-10 / 5, 5,16,16, 0.752191D-11 / 6, 6,16,16, 0.989141D-11 / 5, 7,16,16, -.624061D-11 / 7, 7,16,16, 0.192489D-10 / 1, 8,16,16, -.317256D-10 / 2, 8,16,16, 0.787652D-09 / 3, 8,16,16, 0.994230D-10 / 4, 8,16,16, 0.184679D-09 / 8, 8,16,16, 0.552097D-09 / 1, 9,16,16, -.388622D-10 / 2, 9,16,16, 0.360281D-09 / 3, 9,16,16, -.214680D-09 / 4, 9,16,16, -.439468D-09 / 8, 9,16,16, -.222846D-09 / 9, 9,16,16, 0.753535D-09 / 10,10,16,16, -.583036D-11 / 7,11,16,16, 0.184208D-10 / 11,11,16,16, -.705883D-11 / 10,12,16,16, 0.169052D-10 / 12,12,16,16, -.194331D-10 / 1,13,16,16, -.143737D-10 / 3,13,16,16, -.210939D-09 / 4,13,16,16, -.270238D-09 / 8,13,16,16, -.483501D-09 / 9,13,16,16, 0.106244D-08 / 13,13,16,16, 0.628696D-09 / 11,14,16,16, 0.147523D-10 / 14,14,16,16, -.134168D-10 / 6,15,16,16, -.356037D-10 / 10,15,16,16, 0.528593D-10 / 12,15,16,16, 0.712343D-10 / 15,15,16,16, 0.572960D-10 / 1,16,16,16, -.199172D-10 / 2,16,16,16, 0.370939D-09 / 4,16,16,16, -.541903D-11 / 8,16,16,16, 0.293602D-09 / 9,16,16,16, 0.137080D-09 / 13,16,16,16, 0.359627D-11 / 16,16,16,16, 0.739043D-10 / 1, 1,17,17, -.117725D-10 / 2, 2,17,17, -.256079D-10 / 3, 4,17,17, -.696977D-10 / 4, 4,17,17, -.158986D-09 / 5, 5,17,17, -.565351D-10 / 5, 6,17,17, -.182224D-10 / 6, 6,17,17, 0.346890D-10 / 5, 7,17,17, -.346761D-10 / 6, 7,17,17, 0.692713D-11 / 7, 7,17,17, 0.115235D-09 / 1, 8,17,17, -.631804D-11 / 2, 8,17,17, -.529404D-10 / 3, 8,17,17, -.115336D-10 / 4, 8,17,17, 0.362378D-10 / 8, 8,17,17, -.672043D-11 / 1, 9,17,17, 0.120911D-10 / 2, 9,17,17, -.271781D-10 / 3, 9,17,17, 0.306802D-10 / 4, 9,17,17, -.740741D-10 / 8, 9,17,17, 0.222006D-10 / 9, 9,17,17, -.193348D-10 / 6,10,17,17, -.507083D-10 / 7,10,17,17, -.923131D-11 / 10,10,17,17, 0.469793D-10 / 5,11,17,17, 0.149701D-10 / 6,11,17,17, 0.100547D-10 / 7,11,17,17, 0.914671D-10 / 10,11,17,17, -.173733D-10 / 11,11,17,17, 0.107197D-10 / 5,12,17,17, 0.914487D-11 / 7,12,17,17, 0.806027D-11 / 10,12,17,17, -.208513D-09 / 11,12,17,17, 0.285604D-10 / 12,12,17,17, 0.291624D-09 / 1,13,17,17, -.113744D-10 / 3,13,17,17, -.475442D-10 / 8,13,17,17, -.236561D-10 / 9,13,17,17, 0.444657D-10 / 13,13,17,17, -.374411D-10 / 5,14,17,17, 0.815825D-10 / 7,14,17,17, 0.282945D-09 / 10,14,17,17, 0.982038D-11 / 11,14,17,17, -.493067D-10 / 12,14,17,17, -.349270D-10 / 14,14,17,17, 0.189084D-09 / 6,15,17,17, 0.132845D-10 / 7,15,17,17, 0.793302D-11 / 10,15,17,17, -.129827D-09 / 11,15,17,17, 0.148302D-10 / 12,15,17,17, 0.771328D-10 / 14,15,17,17, -.729306D-11 / 15,15,17,17, 0.736386D-10 / 2,16,17,17, 0.902589D-10 / 4,16,17,17, -.113583D-10 / 8,16,17,17, 0.729316D-10 / 9,16,17,17, 0.255333D-10 / 16,16,17,17, -.866972D-10 / 5,17,17,17, -.537958D-11 / 6,17,17,17, -.396226D-10 / 7,17,17,17, -.292678D-11 / 10,17,17,17, 0.569488D-10 / 11,17,17,17, 0.344998D-11 / 12,17,17,17, -.884527D-11 / 14,17,17,17, 0.208319D-10 / 15,17,17,17, 0.220361D-10 / 17,17,17,17, 0.173160D-09 / 1, 1,18,18, 0.781665D-09 / 1, 2,18,18, 0.611301D-10 / 2, 2,18,18, 0.947659D-11 / 1, 3,18,18, -.435714D-10 / 1, 4,18,18, 0.138583D-09 / 3, 4,18,18, 0.831283D-11 / 4, 4,18,18, 0.225943D-10 / 5, 5,18,18, -.759791D-11 / 5, 6,18,18, -.192621D-09 / 6, 6,18,18, -.698236D-10 / 5, 7,18,18, 0.139411D-09 / 6, 7,18,18, 0.124211D-10 / 7, 7,18,18, 0.119946D-09 / 1, 8,18,18, -.333936D-10 / 2, 8,18,18, -.605711D-10 / 3, 8,18,18, -.414800D-10 / 8, 8,18,18, 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12,15,18,18, 0.909676D-10 / 15,15,18,18, -.476741D-10 / 1,16,18,18, -.192339D-10 / 2,16,18,18, 0.706838D-10 / 4,16,18,18, -.225623D-10 / 8,16,18,18, 0.242799D-10 / 9,16,18,18, 0.747430D-11 / 13,16,18,18, 0.263444D-10 / 16,16,18,18, -.789814D-10 / 5,17,18,18, -.114882D-10 / 6,17,18,18, 0.629890D-10 / 7,17,18,18, 0.622413D-11 / 10,17,18,18, 0.889380D-11 / 11,17,18,18, -.217603D-10 / 12,17,18,18, 0.142270D-09 / 14,17,18,18, 0.674276D-10 / 15,17,18,18, 0.487650D-10 / 17,17,18,18, 0.174618D-09 / 5,18,18,18, -.804920D-10 / 6,18,18,18, 0.648090D-10 / 7,18,18,18, -.137483D-09 / 10,18,18,18, -.790471D-11 / 11,18,18,18, -.330570D-10 / 12,18,18,18, 0.145673D-10 / 14,18,18,18, 0.277856D-09 / 15,18,18,18, 0.309883D-11 / 17,18,18,18, -.120195D-10 / 18,18,18,18, 0.316539D-10 / 1, 1,19,19, 0.220259D-08 / 1, 2,19,19, 0.160809D-09 / 2, 2,19,19, 0.110071D-10 / 1, 3,19,19, -.281154D-09 / 2, 3,19,19, -.104248D-10 / 3, 3,19,19, 0.227578D-10 / 1, 4,19,19, -.444108D-09 / 2, 4,19,19, -.954566D-11 / 3, 4,19,19, 0.164111D-09 / 4, 4,19,19, 0.523058D-09 / 5, 5,19,19, 0.786125D-10 / 5, 6,19,19, 0.196188D-10 / 5, 7,19,19, 0.861307D-10 / 7, 7,19,19, 0.261952D-10 / 1, 8,19,19, 0.614175D-10 / 3, 8,19,19, -.290482D-10 / 4, 8,19,19, -.158577D-09 / 8, 8,19,19, 0.233489D-10 / 1, 9,19,19, -.142202D-09 / 3, 9,19,19, 0.763767D-10 / 4, 9,19,19, 0.450612D-09 / 8, 9,19,19, -.604005D-10 / 9, 9,19,19, 0.119197D-09 / 5,10,19,19, -.947334D-11 / 6,10,19,19, -.560455D-11 / 10,10,19,19, 0.985870D-11 / 5,11,19,19, 0.764866D-10 / 7,11,19,19, 0.295286D-10 / 11,11,19,19, 0.177219D-10 / 10,12,19,19, -.187008D-10 / 11,12,19,19, -.761329D-11 / 12,12,19,19, 0.764592D-11 / 1,13,19,19, 0.602525D-10 / 2,13,19,19, -.101845D-10 / 3,13,19,19, -.406187D-10 / 4,13,19,19, -.194926D-09 / 8,13,19,19, 0.197860D-10 / 9,13,19,19, -.627313D-10 / 13,13,19,19, 0.462633D-10 / 5,14,19,19, -.518898D-09 / 6,14,19,19, -.455158D-10 / 7,14,19,19, -.249524D-09 / 10,14,19,19, 0.189831D-10 / 11,14,19,19, -.180678D-09 / 12,14,19,19, 0.320163D-10 / 14,14,19,19, 0.604615D-09 / 5,15,19,19, -.944191D-11 / 10,15,19,19, -.678782D-11 / 14,15,19,19, 0.304684D-10 / 15,15,19,19, 0.181792D-10 / 1,16,19,19, 0.562826D-10 / 2,16,19,19, 0.141404D-10 / 3,16,19,19, -.270792D-10 / 4,16,19,19, -.174888D-09 / 8,16,19,19, 0.531783D-10 / 9,16,19,19, -.614855D-10 / 13,16,19,19, 0.282248D-10 / 16,16,19,19, 0.237113D-10 / 5,17,19,19, -.236978D-10 / 10,17,19,19, 0.409960D-10 / 12,17,19,19, -.344788D-10 / 14,17,19,19, -.143098D-10 / 15,17,19,19, -.124090D-10 / 17,17,19,19, 0.342860D-10 / 5,18,19,19, -.471320D-09 / 6,18,19,19, -.440566D-10 / 7,18,19,19, -.218954D-09 / 10,18,19,19, 0.153655D-10 / 11,18,19,19, -.166806D-09 / 12,18,19,19, 0.298040D-10 / 14,18,19,19, 0.999009D-09 / 15,18,19,19, 0.230098D-10 / 17,18,19,19, -.227401D-10 / 18,18,19,19, 0.414305D-09 / 1,19,19,19, -.335116D-09 / 2,19,19,19, -.413605D-11 / 3,19,19,19, 0.155434D-09 / 4,19,19,19, 0.100399D-08 / 8,19,19,19, -.153261D-09 / 9,19,19,19, 0.429528D-09 / 13,19,19,19, -.194187D-09 / 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13,40, 9, 0.139195D+00 / 14,40, 5, 0.251248D-01 / 14,40, 6, -.428009D+00 / 14,40, 7, -.631192D-02 / 14,40,10, 0.126216D+00 / 14,40,11, -.148900D-01 / 14,40,12, -.620238D-01 / 15,40, 5, 0.763666D-01 / 15,40, 6, 0.313953D-02 / 15,40, 7, 0.394284D+00 / 15,40,10, -.388784D-02 / 15,40,11, 0.544612D+00 / 15,40,12, -.133765D-01 / 15,40,14, 0.348572D+00 / 16,40, 1, 0.295106D-01 / 16,40, 2, 0.195296D-02 / 16,40, 3, -.209136D-01 / 16,40, 4, -.293093D-01 / 16,40, 8, -.100934D-02 / 16,40, 9, 0.584772D-02 / 16,40,13, -.333364D+00 / 17,40, 5, -.543463D+00 / 17,40, 6, -.440963D-01 / 17,40, 7, -.354137D+00 / 17,40,10, 0.643718D-02 / 17,40,11, 0.365787D+00 / 17,40,12, -.113307D-01 / 17,40,14, 0.163189D+00 / 17,40,15, 0.481293D-02 / 18,40, 5, -.929880D-02 / 18,40, 6, -.237972D-01 / 18,40, 7, -.534198D-02 / 18,40,10, 0.254738D+00 / 18,40,11, -.206338D-01 / 18,40,12, 0.630681D-01 / 18,40,14, 0.255350D-01 / 18,40,15, 0.285522D+00 / 18,40,17, 0.243541D+00 / 19,40, 1, -.533267D+00 / 19,40, 2, -.818568D-01 / 19,40, 3, 0.171748D-01 / 19,40, 4, -.393630D-01 / 19,40, 8, -.386943D-01 / 19,40, 9, -.191832D-01 / 19,40,13, 0.682855D-02 / 19,40,16, -.737805D-01 / 20,40, 1, 0.125488D+00 / 20,40, 2, -.382715D+00 / 20,40, 3, -.311906D-02 / 20,40, 4, 0.111586D-01 / 20,40, 8, -.250031D+00 / 20,40, 9, -.117100D+00 / 20,40,13, -.229078D-02 / 20,40,16, -.453528D+00 / 20,40,19, -.332888D-01 / 21,40, 1, -.122034D-01 / 21,40, 2, 0.390190D-02 / 21,40, 3, 0.860858D-01 / 21,40, 4, 0.142598D+00 / 21,40, 8, 0.225082D+00 / 21,40, 9, -.490446D+00 / 21,40,13, -.443406D+00 / 21,40,16, 0.134506D-02 / 21,40,19, -.376565D-01 / 21,40,20, -.287407D+00 / 22,40, 5, -.439123D-01 / 22,40, 6, 0.145763D-01 / 22,40, 7, -.283258D+00 / 22,40,10, -.119672D-01 / 22,40,11, -.254293D+00 / 22,40,12, -.155673D-02 / 22,40,14, -.706795D-01 / 22,40,15, -.100459D-01 / 22,40,17, 0.109053D-01 / 22,40,18, 0.144056D+00 / 23,40, 5, -.480395D-01 / 23,40, 6, 0.291958D+00 / 23,40, 7, -.543808D-02 / 23,40,10, -.280086D-01 / 23,40,11, -.128332D-01 / 23,40,12, -.130406D+00 / 23,40,14, 0.652941D-01 / 23,40,15, 0.138710D+00 / 23,40,17, 0.216802D+00 / 23,40,18, 0.314137D-01 / 23,40,22, 0.338780D-01 / 24,40, 5, 0.379289D-01 / 24,40, 6, -.159050D+00 / 24,40, 7, 0.261019D-02 / 24,40,10, 0.207406D+00 / 24,40,11, 0.994954D-02 / 24,40,12, 0.785054D-01 / 24,40,14, -.821403D-01 / 24,40,15, 0.231106D+00 / 24,40,17, -.168632D+00 / 24,40,18, -.450605D-01 / 24,40,22, -.299908D+00 / 25,40, 5, 0.631210D-01 / 25,40, 6, 0.271266D-01 / 25,40, 7, 0.459730D-01 / 25,40,10, -.168015D-02 / 25,40,11, 0.964556D-01 / 25,40,12, -.122308D-01 / 25,40,14, -.135751D+00 / 25,40,15, 0.445584D-02 / 25,40,17, 0.379555D-01 / 25,40,18, 0.145088D+00 / 25,40,22, 0.562358D-01 / 25,40,23, 0.329922D+00 / 25,40,24, -.345598D+00 / 26,40, 5, -.199068D-02 / 26,40, 6, 0.487637D-01 / 26,40, 7, -.404512D-02 / 26,40,10, -.969232D-01 / 26,40,11, 0.498460D-02 / 26,40,12, -.686522D-01 / 26,40,14, 0.212885D-02 / 26,40,15, -.404086D+00 / 26,40,17, 0.804529D-01 / 26,40,18, 0.154931D-01 / 26,40,22, -.653024D+00 / 26,40,23, 0.594098D-01 / 26,40,24, -.748664D-01 / 26,40,25, -.103545D+00 / 27,40, 5, -.138102D+00 / 27,40, 6, 0.149276D-01 / 27,40, 7, -.415469D-01 / 27,40,10, -.216213D-01 / 27,40,11, -.115462D+00 / 27,40,12, -.138918D-01 / 27,40,14, 0.206144D+00 / 27,40,15, -.362118D-01 / 27,40,17, 0.266320D-01 / 27,40,18, 0.617750D-01 / 27,40,22, -.576072D-01 / 27,40,23, -.453895D+00 / 27,40,24, 0.170264D+00 / 27,40,25, 0.428773D-01 / 27,40,26, -.669335D-01 / 28,40, 5, -.361116D-01 / 28,40, 6, 0.121857D-01 / 28,40, 7, 0.147432D+00 / 28,40,10, -.115859D-01 / 28,40,11, 0.524211D-02 / 28,40,12, -.990720D-02 / 28,40,14, 0.212540D+00 / 28,40,15, -.144922D-01 / 28,40,17, 0.118133D-01 / 28,40,18, -.225131D+00 / 28,40,22, -.207612D-01 / 28,40,23, 0.445853D+00 / 28,40,24, 0.540573D+00 / 28,40,25, 0.442720D-01 / 28,40,26, -.623963D-01 / 28,40,27, 0.283844D-01 / 29,40, 1, 0.298394D+00 / 29,40, 2, 0.735051D-02 / 29,40, 3, -.342251D-01 / 29,40, 4, -.141393D+00 / 29,40, 8, 0.192619D-01 / 29,40, 9, -.613809D-01 / 29,40,13, 0.240521D-01 / 29,40,16, 0.233564D-01 / 29,40,19, -.444097D+00 / 29,40,20, 0.831937D-01 / 29,40,21, -.108717D-01 / 30,40, 5, -.181793D+00 / 30,40, 6, -.794519D-01 / 30,40, 7, -.566452D-01 / 30,40,10, 0.287971D-01 / 30,40,11, -.735030D-01 / 30,40,12, 0.530791D-01 / 30,40,14, 0.422183D+00 / 30,40,15, 0.462446D-01 / 30,40,17, -.100250D+00 / 30,40,18, 0.280111D+00 / 30,40,22, -.171634D-01 / 30,40,23, 0.157141D+00 / 30,40,24, -.888716D-01 / 30,40,25, -.323238D+00 / 30,40,26, 0.104545D-01 / 30,40,27, -.410943D+00 / 30,40,28, -.137609D+00 / 31,40, 5, 0.497553D-01 / 31,40, 6, -.533647D+00 / 31,40, 7, -.160820D-02 / 31,40,10, -.199002D-01 / 31,40,11, 0.325217D-02 / 31,40,12, 0.147145D+00 / 31,40,14, 0.831970D-02 / 31,40,15, 0.158002D+00 / 31,40,17, -.507685D+00 / 31,40,18, 0.219427D-01 / 31,40,22, -.912323D-01 / 31,40,23, 0.254676D-01 / 31,40,24, -.257142D-01 / 31,40,25, -.342737D+00 / 31,40,26, -.423306D-01 / 31,40,27, 0.483358D+00 / 31,40,28, 0.147691D+00 / 31,40,30, 0.133339D+00 / 32,40, 5, -.196168D+00 / 32,40, 6, -.178968D-01 / 32,40, 7, 0.442836D+00 / 32,40,10, -.354459D-02 / 32,40,11, 0.385793D+00 / 32,40,12, -.953100D-02 / 32,40,14, -.261930D+00 / 32,40,17, 0.426946D-02 / 32,40,18, 0.625096D+00 / 32,40,22, -.258112D-01 / 32,40,23, -.806707D-01 / 32,40,24, 0.340887D+00 / 32,40,25, -.162026D-01 / 32,40,26, -.331100D-01 / 32,40,27, -.977632D-02 / 32,40,28, -.237219D-02 / 32,40,30, -.919905D-02 / 32,40,31, 0.550493D-01 / 33,40, 5, 0.184165D+00 / 33,40, 6, 0.154809D-01 / 33,40, 7, 0.870396D-01 / 33,40,10, -.206827D-02 / 33,40,11, 0.634165D-01 / 33,40,12, -.225344D-02 / 33,40,14, -.431841D+00 / 33,40,15, -.507866D-02 / 33,40,17, -.150447D-01 / 33,40,18, -.369507D+00 / 33,40,22, -.105159D-01 / 33,40,23, -.201004D+00 / 33,40,24, 0.224108D+00 / 33,40,25, 0.200032D-01 / 33,40,26, -.767439D-02 / 33,40,27, 0.124600D-01 / 33,40,28, -.734024D-02 / 33,40,30, 0.150071D+00 / 33,40,31, -.130781D-01 / 33,40,32, -.889465D-02 / 34,40, 5, 0.225748D-02 / 34,40, 6, -.182841D-01 / 34,40, 7, 0.140008D-02 / 34,40,10, 0.525702D-01 / 34,40,11, 0.125968D-02 / 34,40,12, 0.361502D-01 / 34,40,15, 0.239116D+00 / 34,40,17, -.691844D-01 / 34,40,18, 0.415591D-02 / 34,40,22, 0.540404D+00 / 34,40,23, -.133161D-01 / 34,40,24, 0.293087D-01 / 34,40,25, 0.389245D-01 / 34,40,26, 0.369431D-02 / 34,40,27, -.543170D-01 / 34,40,28, 0.775319D-02 / 34,40,30, -.935305D-02 / 34,40,32, 0.396608D-01 / 35,40, 5, -.960663D-02 / 35,40, 6, -.175874D-02 / 35,40, 7, -.994866D-01 / 35,40,10, 0.162374D-02 / 35,40,11, -.354097D-01 / 35,40,12, 0.142408D-02 / 35,40,14, -.109340D+00 / 35,40,15, 0.136796D-02 / 35,40,17, 0.191161D-02 / 35,40,18, 0.166899D+00 / 35,40,22, 0.343144D-02 / 35,40,23, -.466574D+00 / 35,40,24, -.306183D+00 / 35,40,25, -.412221D-02 / 35,40,26, 0.431303D-01 / 35,40,27, 0.281023D-02 / 35,40,28, 0.119078D-02 / 35,40,30, 0.193748D-02 / 35,40,31, -.434571D-01 / 35,40,34, 0.337066D-02 / 36,40, 1, 0.443586D-02 / 36,40, 3, 0.352752D-01 / 36,40, 4, 0.587955D-01 / 36,40, 8, 0.444904D-01 / 36,40, 9, -.953354D-01 / 36,40,13, 0.238780D+00 / 36,40,16, 0.185588D-02 / 36,40,19, -.748616D-01 / 36,40,20, -.494257D+00 / 36,40,21, 0.629214D-02 / 36,40,29, -.659101D-02 / 37,40, 1, 0.243979D+00 / 37,40, 2, 0.112168D-01 / 37,40, 3, 0.584546D-02 / 37,40, 4, 0.124954D+00 / 37,40, 8, -.222993D-01 / 37,40, 9, 0.552637D-01 / 37,40,13, -.264921D-01 / 37,40,16, -.167547D-01 / 37,40,19, 0.305072D+00 / 37,40,20, -.540626D-01 / 37,40,21, 0.101390D-01 / 37,40,29, -.370922D+00 / 38,40, 1, 0.789394D-02 / 38,40, 2, -.326166D-01 / 38,40, 4, -.114685D-02 / 38,40, 8, 0.167655D+00 / 38,40, 9, 0.772434D-01 / 38,40,13, -.228861D-02 / 38,40,16, 0.106088D+00 / 38,40,19, -.113347D-01 / 38,40,20, 0.748748D-02 / 38,40,21, 0.528960D+00 / 38,40,29, 0.136811D-02 / 38,40,36, -.330599D-02 / 39,40, 5, -.130645D+00 / 39,40, 6, -.150114D-01 / 39,40, 7, -.587709D-01 / 39,40,10, -.116984D-01 / 39,40,11, -.401276D-01 / 39,40,12, -.493317D-02 / 39,40,14, 0.277873D+00 / 39,40,15, -.156735D-02 / 39,40,17, 0.110164D-01 / 39,40,18, 0.218136D+00 / 39,40,22, 0.231193D-02 / 39,40,23, 0.597764D-01 / 39,40,24, -.575786D-01 / 39,40,25, 0.670536D+00 / 39,40,26, -.241882D-01 / 39,40,27, 0.457738D+00 / 39,40,28, 0.149221D+00 / 39,40,30, -.148675D+00 / 39,40,31, 0.114903D-01 / 39,40,32, -.551028D-01 / 39,40,33, -.446362D-01 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) -0.87405 0.80081 0.42124 -0.00000 0.00000 1.38050 Q( 2) -3.56191 -0.00090 -3.35821 0.00000 0.00000 -1.29578 Q( 3) 0.00846 -0.68866 0.04080 -0.00000 -0.00000 0.00716 Q( 4) -2.19335 0.09159 -3.28042 -0.00000 0.00000 -1.90442 Q( 5) -0.86093 -0.05804 -4.94500 0.00000 0.00000 -5.97414 Q( 6) -0.02456 -2.02097 0.09158 0.00000 0.00000 0.03983 Q( 7) -0.68284 -1.19051 -0.90728 -0.00000 0.00000 1.35849 Q( 8) -0.40237 0.18860 -2.40663 0.00000 -0.00000 0.83255 Q( 9) 1.80840 0.33623 -1.88097 -0.00000 0.00000 -1.87995 Q( 10) -0.15783 1.09019 0.11875 0.00000 0.00000 0.19974 Q( 11) -0.13510 0.25207 -0.76046 0.00000 0.00000 0.08527 Q( 12) 0.32446 0.69854 -0.02763 0.00000 -0.00000 -0.32204 Q( 13) -0.23892 0.56359 0.00686 -0.00000 0.00000 0.28198 Q( 14) -0.32949 -0.04048 1.35419 -0.00000 -0.00000 0.90817 Q( 15) -0.03201 2.27254 -0.04019 -0.00000 -0.00000 0.30052 Q( 16) -0.46643 0.02932 0.24161 0.00000 0.00000 -0.17099 Q( 17) -1.91577 0.13338 7.02871 -0.00000 -0.00000 5.02615 Q( 18) 0.09007 3.00840 -0.15979 0.00000 0.00000 0.17935 Q( 19) -20.43874 -0.06111 -15.40352 -0.00000 0.00000 -35.83059 Q( 20) -0.18033 11.11520 -0.65928 -0.00000 0.00000 -0.86285 Q( 21) 14.12708 -0.44292 -22.13418 0.00000 -0.00000 -8.06505 Q( 22) -0.12546 -10.08636 0.00740 0.00000 -0.00000 -0.13452 Q( 23) -1.19469 0.95297 -7.53588 -0.00000 -0.00000 -8.72966 Q( 24) 0.60524 10.76614 0.32432 -0.00000 -0.00000 0.89778 Q( 25) 0.00000 -0.00000 0.00000 -0.01244 -1.51034 -0.00000 Q( 26) 0.00000 -0.00000 0.00000 1.18870 0.78399 -0.00000 Q( 27) 0.00000 -0.00000 0.00000 -1.30849 0.01677 -0.00000 Q( 28) -0.00000 0.00000 -0.00000 -1.26313 1.13548 0.00000 Q( 29) 0.00000 -0.00000 -0.00000 -2.91495 -0.00894 0.00000 Q( 30) -0.00000 -0.00000 0.00000 -0.00286 -1.98389 0.00000 Q( 31) 0.00000 -0.00000 0.00000 -0.25111 -2.23555 0.00000 Q( 32) -0.00000 0.00000 0.00000 0.82294 0.09608 0.00000 Q( 33) -0.00000 -0.00000 -0.00000 -0.00794 -0.41117 -0.00000 Q( 34) -0.00000 0.00000 0.00000 -0.02729 -2.00175 0.00000 Q( 35) 0.00000 0.00000 -0.00000 -0.00062 0.88553 -0.00000 Q( 36) 0.00000 -0.00000 0.00000 -0.02269 -0.10029 0.00000 Q( 37) -0.00000 -0.00000 0.00000 -0.08217 0.26168 0.00000 Q( 38) -0.00000 -0.00000 0.00000 1.24441 -0.02165 0.00000 Q( 39) -0.00000 0.00000 -0.00000 1.67747 -0.10601 -0.00000 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00000 0.00002 0.00001 Q( 2) 0.00002 0.00002 0.00001 Q( 3) 0.00002 0.00002 0.00000 Q( 4) 0.00000 0.00002 0.00000 Q( 5) 0.00004 0.00014 0.00005 Q( 6) 0.00005 0.00013 0.00005 Q( 7) -0.00003 -0.00006 -0.00005 Q( 8) -0.00000 0.00001 -0.00001 Q( 9) 0.00029 0.00007 0.00007 Q( 10) -0.00003 0.00000 -0.00003 Q( 11) 0.00031 0.00003 0.00005 Q( 12) 0.00010 0.00011 0.00008 Q( 13) 0.00005 0.00004 0.00006 Q( 14) 0.00004 -0.00001 0.00006 Q( 15) 0.00006 0.00007 0.00003 Q( 16) 0.00037 0.00001 0.00008 Q( 17) -0.00001 0.00006 0.00001 Q( 18) 0.00015 0.00003 0.00006 Q( 19) 0.00011 0.00004 0.00003 Q( 20) -0.00004 -0.00001 0.00001 Q( 21) -0.00000 0.00001 -0.00002 Q( 22) 0.00002 -0.00003 0.00007 Q( 23) -0.00015 -0.00001 0.00001 Q( 24) -0.00006 -0.00013 0.00003 Q( 25) 0.00001 0.00002 0.00001 Q( 26) -0.00002 0.00002 0.00000 Q( 27) 0.00002 0.00001 0.00001 Q( 28) -0.00035 0.00007 -0.00000 Q( 29) 0.00004 0.00005 -0.00001 Q( 30) 0.00001 -0.00002 0.00000 Q( 31) 0.00012 0.00002 0.00002 Q( 32) 0.00006 0.00003 0.00001 Q( 33) 0.00003 0.00002 0.00001 Q( 34) 0.00000 0.00001 -0.00001 Q( 35) 0.00008 0.00000 -0.00001 Q( 36) -0.00006 0.00004 -0.00005 Q( 37) 0.00021 -0.00000 -0.00005 Q( 38) -0.00001 0.00000 -0.00006 Q( 39) -0.00001 -0.00004 -0.00002 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -0.03729 0.59248 0.15098 Q( 2) 0.73650 0.55260 0.15360 Q( 3) 0.73152 0.52441 0.14032 Q( 4) 0.01092 0.58070 0.08089 Q( 5) 1.27449 4.14016 1.63081 Q( 6) 1.53821 3.88580 1.47868 Q( 7) -0.85951 -1.92015 -1.37498 Q( 8) -0.09860 0.24364 -0.42650 Q( 9) 8.63835 2.21533 2.08872 Q( 10) -0.76520 0.05815 -0.77213 Q( 11) 9.21887 0.82583 1.35035 Q( 12) 3.02331 3.17648 2.29878 Q( 13) 1.35186 1.13306 1.76107 Q( 14) 1.25333 -0.23795 1.72302 Q( 15) 1.79226 2.05981 1.04776 Q( 16) 11.15617 0.39501 2.34454 Q( 17) -0.22971 1.67880 0.34868 Q( 18) 4.41034 0.85797 1.68086 Q( 19) 3.40743 1.06220 0.83381 Q( 20) -1.26790 -0.17764 0.37244 Q( 21) -0.00474 0.24287 -0.64034 Q( 22) 0.45571 -0.81567 2.22485 Q( 23) -4.38053 -0.16811 0.16728 Q( 24) -1.88548 -4.02408 0.86271 Q( 25) 0.39978 0.48711 0.19297 Q( 26) -0.61019 0.56114 0.01104 Q( 27) 0.46316 0.41236 0.18612 Q( 28) -10.52857 2.19454 -0.11409 Q( 29) 1.26263 1.56138 -0.26928 Q( 30) 0.30654 -0.46342 0.10348 Q( 31) 3.65788 0.55365 0.50126 Q( 32) 1.73191 0.79638 0.26582 Q( 33) 1.04395 0.71303 0.21086 Q( 34) 0.06233 0.33956 -0.20617 Q( 35) 2.33544 0.01950 -0.31396 Q( 36) -1.74999 1.23473 -1.63960 Q( 37) 6.26249 -0.07484 -1.52710 Q( 38) -0.22719 0.00003 -1.84955 Q( 39) -0.41926 -1.18446 -0.52147 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.3816738101D-07 -0.1144229297D-02 TauP bbaa -0.5562125255D-07 -0.1667483202D-02 TauP bbbb -0.1704985644D-07 -0.5111418370D-03 TauP ccaa -0.1822977511D-07 -0.5465149089D-03 TauP ccbb -0.5631058182D-08 -0.1688148773D-03 TauP cccc -0.3041082828D-08 -0.9116936961D-04 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.0293771765 | [2B-A-C]/[A-C] Delta : 0.5146885883 | [B-C]/[A-C] Sigma : -3.1210667132 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.6902154680D-08 0.2069213917D-03 DELTA K : -0.5305941393D-08 -0.1590681212D-03 DELTA JK : -0.8359425798D-09 -0.2506092807D-04 delta J : 0.1319845286D-08 0.3956796623D-04 delta K : 0.1118365671D-07 0.3352775933D-03 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.104337714 0.104337729 3127.96642 b 0.075487504 0.075487475 2263.05758 c 0.044890915 0.044890929 1345.79620 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.8652944295D-08 0.2594087439D-03 DJK -0.1134068027D-07 -0.3399850412D-03 DK 0.3448006679D-08 0.1033686397D-03 dJ 0.1319845286D-08 0.3956796623D-04 R5 -0.1274971653D-09 -0.3822268856D-05 R6 0.8753948072D-09 0.2624367610D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.8693794804D-08 0.2606334114D-03 D JK : -0.1158578332D-07 -0.3473330460D-03 D K : 0.3652259226D-08 0.1094919771D-03 d 1 : -0.1319845286D-08 -0.3956796623D-04 d 2 : 0.8958200619D-09 0.2685600983D-04 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.104337714 0.104337710 3127.96585 b 0.075487504 0.075487501 2263.05836 c 0.044890915 0.044890920 1345.79594 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.9541845251D-08 0.2860573242D-03 DJK -0.9968802947D-08 -0.2988571939D-03 DK 0.1187228403D-08 0.3559221212D-04 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.8652944295D-08 0.2594087439D-03 DJK -0.1134068027D-07 -0.3399850412D-03 DK 0.3448006679D-08 0.1033686397D-03 dJ 0.1319845286D-08 0.3956796623D-04 R5 -0.1274971653D-09 -0.3822268856D-05 R6 0.8753948072D-09 0.2624367610D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.1043377 A00= 0.1036129 A0= 0.1036129 Be= 0.0754875 B00= 0.0750867 B0= 0.0750867 Ce= 0.0448909 C00= 0.0446481 C0= 0.0446481 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 3127.966 A00= 3106.235 A0= 3106.235 Be= 2263.058 B00= 2251.042 B0= 2251.042 Ce= 1345.796 C00= 1338.518 C0= 1338.518 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.7156510258D-15 0.2145467801D-04 Phi aab 0.5171810541D-14 0.1550469794D-03 Phi aac 0.5456619101D-14 0.1635853253D-03 Phi abb 0.2736263217D-14 0.8203110755D-04 Phi abc 0.2781452193D-14 0.8338583897D-04 Phi acc 0.2573737106D-14 0.7715869734D-04 Phi bbb 0.3163611466D-15 0.9484268575D-05 Phi bbc -0.3070204509D-15 -0.9204241564D-05 Phi bcc -0.3453435048D-14 -0.1035313782D-03 Phi ccc 0.2384681540D-17 0.7149095405D-07 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : 0.0293771765 | [2B-A-C]/[A-C] Delta : 0.5146885883 | [B-C]/[A-C] Sigma : -3.1210667132 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.5160060862D-15 0.1546947329D-04 Phi K : 0.1492882066D-13 0.4475547841D-03 Phi JK : 0.1002321703D-13 0.3004884870D-03 Phi KJ : -0.2546565910D-13 -0.7634412535D-03 phi j : 0.9982246980D-16 0.2992602358D-05 phi k : -0.1859834985D-13 -0.5575645015D-03 phi jk : 0.8106702394D-14 0.2430328237D-03 rho : 0.2042525473D-10 mu : -0.8427274498D-16 nu : -0.1775502316D-16 lambda : -0.3727177028D-15 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.1683730726D-14 0.5047697731D-04 H K : 0.4718540851D-14 0.1414582960D-03 H JK : -0.1358965017D-14 -0.4074074626D-04 H KJ : -0.5040921879D-14 -0.1511230361D-03 h 1 : 0.1874494425D-15 0.5619592911D-05 h 2 : -0.5838623201D-15 -0.1750375201D-04 h 3 : -0.8762697268D-16 -0.2626990553D-05 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.018918 0.018918 0.097271 2 0.019378 0.019378 0.102055 3 0.019422 0.019422 0.102519 4 0.019572 0.019572 0.104117 5 0.031957 0.031964 0.277562 6 0.033137 0.033147 0.298446 7 0.039721 0.039774 0.428824 8 0.040470 0.040531 0.445138 9 0.040805 0.040871 0.452552 10 0.041127 0.041197 0.459709 11 0.041838 0.041918 0.475742 12 0.045177 0.045323 0.554720 13 0.045444 0.045596 0.561290 14 0.046551 0.046733 0.588968 15 0.052481 0.052897 0.748588 16 0.054521 0.055053 0.807924 17 0.058415 0.059229 0.927424 18 0.062081 0.063245 1.047503 19 0.082957 0.088113 1.870419 20 0.087787 0.094447 2.094590 21 0.099257 0.110492 2.677661 22 0.104884 0.118911 2.989906 23 0.152926 0.206740 6.356245 24 0.208909 0.347388 11.861781 25 0.019075 0.019075 0.098897 26 0.019121 0.019121 0.099374 27 0.019170 0.019170 0.099876 28 0.040253 0.040312 0.440386 29 0.047868 0.048090 0.622781 30 0.051067 0.051413 0.708780 31 0.051806 0.052188 0.729464 32 0.058203 0.059000 0.920728 33 0.071386 0.073867 1.385030 34 0.102431 0.115196 2.851668 35 0.103277 0.116470 2.898996 36 0.273131 0.561121 20.275805 37 0.488133 1.688546 64.760882 38 0.677689 3.210099 124.824031 39 1.120129 8.686357 341.014335 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.013400 -0.133534 2 0.000841 0.098476 3 0.000296 0.001970 4 0.122462 1.148291 5 -0.000471 -0.016430 6 -0.000988 -0.005250 7 0.018517 0.126113 8 0.008446 0.048968 9 0.019799 0.198919 10 0.000668 0.001139 11 0.045823 0.363800 12 -0.003215 -0.020197 13 0.002854 0.017105 14 0.001864 0.008430 15 0.009507 0.071563 16 0.004251 0.013329 17 0.012775 -0.076453 18 0.012280 0.099684 19 -0.097572 -0.001001 20 -0.008207 -0.039997 21 -0.010840 0.003535 22 -0.007801 -0.063559 23 -0.013768 0.021791 24 0.048872 0.207691 25 0.000000 0.000000 26 0.000000 0.000000 27 0.000000 0.000000 28 0.000000 0.000000 29 0.000000 0.000000 30 0.000000 0.000000 31 0.000000 0.000000 32 0.000000 0.000000 33 0.000000 0.000000 34 0.000000 0.000000 35 0.000000 0.000000 36 0.000000 0.000000 37 0.000000 0.000000 38 0.000000 0.000000 39 0.000000 0.000000 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.034621 0.035527 Y(1) (Angs) 0.038070 0.039445 Z(1) (Angs) 0.063536 0.127955 X(2) (Angs) 0.034665 0.035561 Y(2) (Angs) 0.038032 0.039424 Z(2) (Angs) 0.063542 0.127386 X(3) (Angs) 0.033140 0.034585 Y(3) (Angs) 0.032702 0.033237 Z(3) (Angs) 0.042702 0.050238 X(4) (Angs) 0.031255 0.032291 Y(4) (Angs) 0.032216 0.033934 Z(4) (Angs) 0.063647 0.095661 X(5) (Angs) 0.033056 0.034494 Y(5) (Angs) 0.032720 0.033254 Z(5) (Angs) 0.042604 0.048870 X(6) (Angs) 0.034624 0.038085 Y(6) (Angs) 0.038837 0.045556 Z(6) (Angs) 0.058972 0.111603 X(7) (Angs) 0.048439 0.060591 Y(7) (Angs) 0.040362 0.043112 Z(7) (Angs) 0.052678 0.089078 X(8) (Angs) 0.296704 0.783799 Y(8) (Angs) 0.127704 0.152723 Z(8) (Angs) 0.186380 0.452664 X(9) (Angs) 0.296703 0.783799 Y(9) (Angs) 0.127704 0.152723 Z(9) (Angs) 0.186380 0.452664 X(10) (Angs) 0.095996 0.108216 Y(10) (Angs) 0.121680 0.128383 Z(10) (Angs) 0.335271 0.899022 X(11) (Angs) 0.034552 0.037787 Y(11) (Angs) 0.037863 0.043633 Z(11) (Angs) 0.059252 0.114486 X(12) (Angs) 0.135544 0.197764 Y(12) (Angs) 0.137427 0.188457 Z(12) (Angs) 0.156367 0.294831 X(13) (Angs) 0.135544 0.197764 Y(13) (Angs) 0.137427 0.188457 Z(13) (Angs) 0.156367 0.294831 X(14) (Angs) 0.134878 0.194776 Y(14) (Angs) 0.137894 0.190798 Z(14) (Angs) 0.156113 0.294816 X(15) (Angs) 0.134878 0.194776 Y(15) (Angs) 0.137894 0.190798 Z(15) (Angs) 0.156113 0.294816 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) 0.741292 0.743344 0.737073 Y(1) (Angs) -1.619009 -1.623975 -1.618195 Z(1) (Angs) 0.000000 0.000000 -0.000000 X(2) (Angs) -0.784975 -0.787317 -0.779917 Y(2) (Angs) -1.597871 -1.603228 -1.601247 Z(2) (Angs) 0.000000 -0.000000 0.000000 X(3) (Angs) -1.163435 -1.167121 -1.162222 Y(3) (Angs) -0.129564 -0.129864 -0.132312 Z(3) (Angs) -0.000000 0.000000 -0.000000 X(4) (Angs) 0.007193 0.007570 0.006635 Y(4) (Angs) 0.612012 0.613714 0.611956 Z(4) (Angs) -0.000000 0.000000 0.000000 X(5) (Angs) 1.154900 1.160433 1.161837 Y(5) (Angs) -0.160686 -0.161004 -0.161472 Z(5) (Angs) -0.000000 -0.000000 0.000000 X(6) (Angs) 2.270678 2.276956 2.277439 Y(6) (Angs) 0.285282 0.283905 0.274513 Z(6) (Angs) -0.000000 -0.000000 -0.000000 X(7) (Angs) 0.041667 0.036124 0.013440 Y(7) (Angs) 2.056519 2.063008 2.059448 Z(7) (Angs) -0.000000 -0.000000 -0.000000 X(8) (Angs) 0.564245 0.540602 0.366151 Y(8) (Angs) 2.418587 2.426571 2.403934 Z(8) (Angs) 0.884776 0.847705 0.550824 X(9) (Angs) 0.564245 0.540602 0.366151 Y(9) (Angs) 2.418587 2.426571 2.403934 Z(9) (Angs) -0.884776 -0.847705 -0.550824 X(10) (Angs) -0.985398 -0.950833 -0.634388 Y(10) (Angs) 2.413636 2.423128 2.441285 Z(10) (Angs) -0.000000 -0.000000 -0.000000 X(11) (Angs) -2.270888 -2.273705 -2.260455 Y(11) (Angs) 0.335771 0.338858 0.347400 Z(11) (Angs) -0.000000 -0.000000 0.000000 X(12) (Angs) -1.228033 -1.231212 -1.205836 Y(12) (Angs) -2.068154 -2.074187 -2.064825 Z(12) (Angs) -0.877172 -0.876481 -0.857490 X(13) (Angs) -1.228033 -1.231212 -1.205836 Y(13) (Angs) -2.068154 -2.074187 -2.064825 Z(13) (Angs) 0.877172 0.876481 0.857490 X(14) (Angs) 1.171000 1.174174 1.153358 Y(14) (Angs) -2.101204 -2.106803 -2.091275 Z(14) (Angs) 0.877319 0.876550 0.857289 X(15) (Angs) 1.171000 1.174174 1.153358 Y(15) (Angs) -2.101204 -2.106803 -2.091275 Z(15) (Angs) -0.877319 -0.876550 -0.857289 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.526414 0.000000 3 C 2.417939 1.516297 0.000000 4 N 2.348692 2.347576 1.385751 0.000000 5 C 1.515842 2.414252 2.318543 1.383579 0.000000 6 O 2.442405 3.589328 3.459079 2.286944 1.201602 7 C 3.741521 3.746719 2.496243 1.444919 2.480985 8 H 4.137192 4.328413 3.203246 2.087307 2.790045 9 H 4.137192 4.328413 3.203246 2.087307 2.790045 10 H 4.386762 4.016511 2.549425 2.056961 3.347836 11 O 3.590877 2.438629 1.201246 2.294769 3.461574 12 H 2.202136 1.089448 2.128787 3.078718 3.175883 13 H 2.202136 1.089448 2.128787 3.078718 3.175883 14 H 1.089426 2.202015 3.179094 3.079882 2.129685 15 H 1.089426 2.202015 3.179094 3.079882 2.129685 6 7 8 9 10 6 O 0.000000 7 C 2.847064 0.000000 8 H 2.871538 1.089500 0.000000 9 H 2.871538 1.089500 1.769551 0.000000 10 H 3.889977 1.087380 1.784446 1.784446 0.000000 11 O 4.541847 2.882514 3.627524 3.627524 2.443360 12 H 4.306863 4.403918 5.142720 4.831477 4.573264 13 H 4.306863 4.403918 4.831477 5.142720 4.573264 14 H 2.770251 4.396788 4.560342 4.888930 5.079717 15 H 2.770251 4.396788 4.888930 4.560342 5.079717 11 12 13 14 15 11 O 0.000000 12 H 2.763302 0.000000 13 H 2.763302 1.754343 0.000000 14 H 4.307567 2.972321 2.399261 0.000000 15 H 4.307567 2.399261 2.972321 1.754638 0.000000 Interatomic angles: C1-C2-C3=105.247 C1-C2-N4= 71.0724 C1-N4-C3= 75.8597 C2-C3-N4=107.9001 C2-C1-C5=105.0409 C1-C5-C3= 74.9348 C2-C3-C5= 74.7774 C1-C5-N4=108.1163 C2-N4-C5= 75.7705 C3-N4-C5=113.6958 C2-C1-O6=127.9754 C3-C1-O6= 90.7444 C1-N4-O6= 63.5728 C2-N4-O6=101.5072 C3-N4-O6=139.4325 C1-C5-O6=127.6205 C2-C5-O6=165.2527 C3-C5-O6=157.4447 N4-C5-O6=124.2632 C1-C3-C7= 99.1582 C2-C3-C7=136.6803 C1-N4-C7=160.4195 C2-N4-C7=161.6461 C3-N4-C7=123.7208 C1-C5-C7=137.505 C2-C5-C7= 99.8728 C3-C5-C7= 62.5702 C5-N4-C7=122.5835 C1-O6-C7= 89.7028 C3-C7-O6= 80.3945 O6-N4-C7= 96.8467 O6-C5-C7= 94.8745 C1-N4-H8=137.6233 C2-N4-H8=154.7958 C3-N4-H8=133.5207 C1-C5-H8=146.2648 C2-C5-H8=112.3472 C3-C5-H8= 77.0506 C5-N4-H8=105.188 C1-O6-H8=101.9537 O6-N4-H8= 81.9241 O6-C5-H8= 81.5743 C3-C7-H8=121.5063 N4-C7-H8=110.1009 C5-C7-H8= 94.6903 O6-C7-H8= 80.2833 C1-N4-H9=137.6233 C2-N4-H9=154.7958 C3-N4-H9=133.5207 C1-C5-H9=146.2648 C2-C5-H9=112.3472 C3-C5-H9= 77.0506 C5-N4-H9=105.188 C1-O6-H9=101.9537 O6-N4-H9= 81.9241 O6-C5-H9= 81.5743 C3-C7-H9=121.5063 N4-C7-H9=110.1009 C5-C7-H9= 94.6903 O6-C7-H9= 80.2833 N4-H9-H8= 64.92 C5-H9-H8= 71.5112 O6-H9-H8= 72.0541 H8-C7-H9=108.602 C1-C3-H10=124.02 C2-C3-H10=161.542 C1-N4-H10=169.3611 C2-N4-H10=131.4267 C3-N4-H10= 93.5014 C5-C3-H10= 86.7646 C5-N4-H10=152.8028 O6-N4-H10=127.0661 C3-C7-H10= 80.3067 N4-C7-H10=107.8058 C5-C7-H10=135.8336 O6-C7-H10=160.7012 C3-H10-H8= 93.6357 N4-H10-H8= 65.3782 C5-H8-H10= 91.3777 O6-H8-H10=111.1756 H8-C7-H10=110.1148 C3-H10-H9= 93.6357 N4-H10-H9= 65.3782 C5-H9-H10= 91.3777 O6-H9-H10=111.1756 H9-C7-H10=110.1148 H9-H8-H10= 60.2757 C1-C2-O11=128.3341 C1-C3-O11=164.767 C2-C3-O11=127.245 C1-N4-O11=101.2994 C2-N4-O11= 63.365 N4-C3-O11=124.8549 C5-C2-O11= 91.0071 C5-C3-O11=157.9777 C5-N4-O11=139.1355 O6-N4-O11=164.8722 C2-O11-C7= 89.112 C7-C3-O11= 96.0748 C7-N4-O11= 98.281 C5-C7-O11= 80.0081 O6-C7-O11=104.8758 H8-N4-O11=111.6616 H8-C7-O11=125.6755 H9-N4-O11=111.6616 H9-C7-O11=125.6755 C2-O11-H10=110.716 C3-O11-H10= 81.048 H10-N4-O11= 68.0617 C7-H10-O11=102.5705 H8-H10-O11=117.3386 H9-H10-O11=117.3386 C1-C2-H12=113.6197 C1-H12-C3= 67.8517 C3-C2-H12=108.4516 N4-C1-H12= 85.0796 N4-C2-H12=122.9279 N4-C3-H12=120.8616 C5-C1-H12=116.1185 C5-C2-H12=125.7142 C5-C3-H12= 91.0382 O6-C1-H12=135.9722 C7-C3-H12=144.307 H10-C3-H12=155.5816 C1-H12-O11= 91.9266 O11-C2-H12= 95.4215 O11-C3-H12=108.9529 N4-O11-H12= 74.34 C7-O11-H12=102.5066 H10-O11-H12=122.7695 C1-C2-H13=113.6197 C1-H13-C3= 67.8517 C3-C2-H13=108.4516 N4-C1-H13= 85.0796 N4-C2-H13=122.9279 N4-C3-H13=120.8616 C5-C1-H13=116.1185 C5-C2-H13=125.7142 C5-C3-H13= 91.0382 O6-C1-H13=135.9722 C7-C3-H13=144.307 H10-C3-H13=155.5816 C1-H13-O11= 91.9266 O11-C2-H13= 95.4215 O11-C3-H13=108.9529 N4-O11-H13= 74.34 C7-O11-H13=102.5066 H10-O11-H13=122.7695 C1-H13-H12= 66.5263 H12-C2-H13=107.2499 C3-H13-H12= 65.6662 O11-H12-H13= 71.4921 C2-C1-H14=113.6111 C3-C1-H14=125.6875 C3-C2-H14=116.2987 N4-C1-H14=122.9374 N4-C2-H14= 85.1489 C5-C1-H14=108.5538 C2-H14-C5= 67.721 C3-C5-H14= 91.134 N4-C5-H14=121.007 O6-C1-H14= 95.6303 C2-H14-O6= 91.6914 N4-O6-H14= 74.347 O6-C5-H14=109.339 C7-C5-H14=144.8544 C7-O6-H14=103.0122 H8-C5-H14=135.5046 H8-O6-H14=107.8498 H9-C5-H14=167.0533 H9-O6-H14=120.1112 O11-C2-H14=136.2601 H12-C1-H14=125.6784 H12-C2-H14=125.6869 C3-H12-H14= 75.0728 C5-H14-H12= 74.9657 O6-H14-H12= 97.1161 O11-H12-H14= 97.2906 H13-C1-H14= 86.6569 H13-C2-H14= 86.6626 C3-H13-H14= 88.9816 C5-H14-H13= 88.8462 O6-H14-H13=112.646 O11-H13-H14=112.9148 H12-H13-H14= 90.0035 C2-C1-H15=113.6111 C3-C1-H15=125.6875 C3-C2-H15=116.2987 N4-C1-H15=122.9374 N4-C2-H15= 85.1489 C5-C1-H15=108.5538 C2-H15-C5= 67.721 C3-C5-H15= 91.134 N4-C5-H15=121.007 O6-C1-H15= 95.6303 C2-H15-O6= 91.6914 N4-O6-H15= 74.347 O6-C5-H15=109.339 C7-C5-H15=144.8544 C7-O6-H15=103.0122 H8-C5-H15=167.0533 H8-O6-H15=120.1112 H9-C5-H15=135.5046 H9-O6-H15=107.8498 O11-C2-H15=136.2601 H12-C1-H15= 86.6569 H12-C2-H15= 86.6626 C3-H12-H15= 88.9816 C5-H15-H12= 88.8462 O6-H15-H12=112.646 O11-H12-H15=112.9148 H13-C1-H15=125.6784 H13-C2-H15=125.6869 C3-H13-H15= 75.0728 C5-H15-H13= 74.9657 O6-H15-H13= 97.1161 O11-H13-H15= 97.2906 H13-H12-H15= 90.0035 H14-C1-H15=107.2792 C2-H15-H14= 66.5208 C5-H15-H14= 65.6728 O6-H15-H14= 71.537 H12-H15-H14= 89.9965 H13-H14-H15= 89.9965 Dihedral angles: N4-C3-C2-C1= 0. C5-C1-C2-C3= 0. N4-C5-C1-C2= 0. C3-N4-C5-C1= 0. C5-N4-C3-C2= 0. O6-C1-C2-C3= 0. O6-N4-C2-C1= 0. O6-N4-C3-C1= 0. O6-N4-C3-C2= 0. O6-C5-C1-C2= 180. O6-C5-C3-C1= 180. O6-C5-C3-C2= 180. O6-C5-N4-C1= 180. O6-C5-N4-C2= 180. O6-C5-N4-C3= 180. C7-C3-C2-C1= 0. C7-N4-C2-C1= 180. C7-N4-C3-C1= 180. C7-N4-C3-C2= 180. C7-C5-C1-C2= 0. C7-C5-C3-C1= 180. C7-C5-C3-C2= 180. C7-N4-C5-C1= 180. C7-N4-C5-C2= 180. C7-N4-C5-C3= 180. C7-O6-C1-C2= 0. C7-C3-C1-O6= 0. O6-C7-C3-C2= 0. C7-N4-O6-C1= 180. C7-C5-O6-C1= 180. C7-N4-C5-O6= 0. H8-N4-C2-C1= -95.5 H8-N4-C3-C1=-144.23 H8-N4-C3-C2=-144.23 H8-C5-C1-C2= 34.82 H8-C5-C3-C1=-161.01 H8-C5-C3-C2=-161.01 H8-N4-C5-C1= 153.95 H8-N4-C5-C2= 153.95 H8-N4-C5-C3= 153.95 H8-O6-C1-C2= 18.36 H8-O6-C1-C3= 18.36 H8-N4-O6-C1= 154.65 H8-C5-O6-C1= 161.3 H8-N4-C5-O6= -26.05 H8-C7-C3-C1= -72.27 H8-C7-C3-C2= -72.27 H8-C7-N4-C1= -59.86 H8-C7-N4-C2= 120.14 H8-C7-N4-C3= 120.14 H8-C7-C5-C1= 125.43 H8-C7-C5-C2= 125.43 H8-C7-C5-C3= 125.43 H8-C7-N4-C5= -59.86 H8-C7-O6-C1= 124.52 H8-C7-N4-O6= -59.86 H8-C7-C5-O6= -54.57 H9-N4-C2-C1= 95.5 H9-N4-C3-C1= 144.23 H9-N4-C3-C2= 144.23 H9-C5-C1-C2= -34.82 H9-C5-C3-C1= 161.01 H9-C5-C3-C2= 161.01 H9-N4-C5-C1=-153.95 H9-N4-C5-C2=-153.95 H9-N4-C5-C3=-153.95 H9-O6-C1-C2= -18.36 H9-O6-C1-C3= -18.36 H9-N4-O6-C1=-154.65 H9-C5-O6-C1=-161.3 H9-N4-C5-O6= 26.05 H9-C7-C3-C1= 72.27 H9-C7-C3-C2= 72.27 H9-C7-N4-C1= 59.86 H9-C7-N4-C2=-120.14 H9-C7-N4-C3=-120.14 H9-C7-C5-C1=-125.43 H9-C7-C5-C2=-125.43 H9-C7-C5-C3=-125.43 H9-C7-N4-C5= 59.86 H9-C7-O6-C1=-124.52 H9-C7-N4-O6= 59.86 H9-C7-C5-O6= 54.57 H9-H8-N4-C1= 120.86 H8-H9-N4-C2= 173.92 H8-H9-N4-C3= 116.39 H8-H9-C5-C1= 120.05 H8-H9-C5-C2= 97.9 H9-H8-C5-C3= -85.59 H8-H9-N4-C5= -97.3 H9-H8-O6-C1= -93.93 H8-H9-N4-O6= -86.19 H8-H9-C5-O6= -87.16 H9-C7-H8-N4=-120.62 H9-C7-H8-C5= -96.56 H9-C7-H8-O6= -76.21 H10-C3-C2-C1= 0. H10-N4-C2-C1= 180. H10-N4-C3-C1= 180. H10-N4-C3-C2= 180. H10-C3-C5-C1= 180. H10-C3-C5-C2= 180. H10-N4-C5-C1= 180. H10-N4-C5-C2= 180. H10-N4-C5-C3= 180. H10-C3-C1-O6= 0. H10-N4-O6-C1= 180. H10-C3-C5-O6= 0. H10-N4-C5-O6= 0. H10-C7-C3-C1= 180. H10-C7-C3-C2= 180. H10-C7-N4-C1= 180. H10-C7-N4-C2= 0. H10-C7-N4-C3= 0. H10-C7-C5-C1= 0. H10-C7-C5-C2= 0. H10-C7-C5-C3= 0. H10-C7-N4-C5= 180. H10-C7-O6-C1= 0. H10-C7-N4-O6= 180. H10-C7-C5-O6= 180. H8-H10-C3-C1= -29.79 H8-H10-C3-C2= -29.79 H8-H10-N4-C1= 146.95 H8-H10-N4-C2= 146.95 H8-H10-N4-C3= 146.95 H10-H8-C5-C1= -62.12 H10-H8-C5-C2= -39.97 H8-H10-C3-C5= -29.79 H8-H10-N4-C5= -33.05 H10-H8-O6-C1= -47.12 O6-H8-H10-C3= 39.07 H8-H10-N4-O6= -33.05 H10-H8-C5-O6= 145.09 H10-C7-H8-N4= 118.74 H10-C7-H8-C5= 142.8 H10-C7-H8-O6= 163.14 H9-H10-C3-C1= 29.79 H9-H10-C3-C2= 29.79 H9-H10-N4-C1=-146.95 H9-H10-N4-C2=-146.95 H9-H10-N4-C3=-146.95 H10-H9-C5-C1= 62.12 H10-H9-C5-C2= 39.97 H9-H10-C3-C5= 29.79 H9-H10-N4-C5= 33.05 H10-H9-O6-C1= 47.12 O6-H9-H10-C3= -39.07 H9-H10-N4-O6= 33.05 H10-H9-C5-O6=-145.09 H10-C7-H9-N4=-118.74 H10-C7-H9-C5=-142.8 H10-C7-H9-O6=-163.14 H9-H8-H10-C3= 92.08 H9-H8-H10-N4= 74.83 H10-H9-H8-C5= 102.72 H10-H8-H9-O6=-128.47 H10-C7-H9-H8= 120.64 O11-C3-C2-C1= 180. O11-N4-C2-C1= 180. O11-C3-N4-C1= 180. O11-C3-N4-C2= 180. O11-C2-C1-C5= 0. O11-C3-C5-C1= 180. O11-C3-C5-C2= 180. O11-N4-C5-C1= 0. O11-N4-C5-C2= 0. O11-C3-N4-C5= 180. O11-C2-C1-O6= 0. O11-C3-C1-O6= 180. O11-N4-O6-C1= 0. O11-C3-N4-O6= 180. O11-C2-C5-O6= 180. O11-C3-C5-O6= 0. O11-N4-C5-O6= 180. C7-O11-C2-C1= 0. O11-C3-N4-C7= 0. O11-C7-C5-C1= 0. O11-C2-C5-C7= 0. O11-C3-C5-C7= 0. O11-N4-C7-C5= 180. O11-C7-O6-C1= 0. O6-C7-O11-C2= 0. O11-C3-C7-O6= 180. O11-N4-C7-O6= 180. O11-C7-C5-O6= 180. O11-C3-N4-H8= 35.77 O11-C2-C5-H8= 20.05 O11-C3-C5-H8= 18.99 O11-N4-H8-C5= 161.99 O11-N4-H8-O6= 173.1 H8-C7-O11-C2= -88.61 O11-C3-C7-H8= 107.73 O11-N4-C7-H8= 120.14 O11-C7-H8-C5= 81.06 O11-C7-H8-O6= 101.4 O11-C3-N4-H9= -35.77 O11-C2-C5-H9= -20.05 O11-C3-C5-H9= -18.99 O11-N4-H9-C5=-161.99 O11-N4-H9-O6=-173.1 H9-C7-O11-C2= 88.61 O11-C3-C7-H9=-107.73 O11-N4-C7-H9=-120.14 O11-C7-H9-C5= -81.06 O11-C7-H9-O6=-101.4 O11-N4-H9-H8= 100.71 O11-C7-H9-H8=-177.62 H10-O11-C2-C1= 0. H10-O11-C3-C1= 180. H10-O11-C3-C2= 180. O11-C3-N4-H10= 0. H10-O11-C2-C5= 0. H10-O11-C3-C5= 0. C7-H10-O11-C2= 0. C7-H10-O11-C3= 0. O11-N4-C7-H10= 0. O11-H10-C7-C5= 0. O11-H10-C7-O6= 0. H8-H10-O11-C2= -33.93 H8-H10-O11-C3= -33.93 O11-N4-H10-H8= 146.95 O11-H10-H8-C5= 39.44 O11-H10-H8-O6= 54.16 O11-H10-C7-H8=-120.14 H9-H10-O11-C2= 33.93 H9-H10-O11-C3= 33.93 O11-N4-H10-H9=-146.95 O11-H10-H9-C5= -39.44 O11-H10-H9-O6= -54.16 O11-H10-C7-H9= 120.14 O11-H10-H9-H8=-107.17 H12-C2-C3-C1=-121.92 H12-C2-N4-C1=-106.41 N4-C3-H12-C1= 32.41 H12-C2-C3-N4=-121.92 H12-C2-C1-C5= 118.51 C5-C1-H12-C3= -30.25 H12-C2-C3-C5=-121.92 H12-C1-C5-N4= 26.34 H12-C2-N4-C5=-106.41 H12-C3-N4-C5= -28.69 H12-C2-C1-O6= 118.51 O6-C1-H12-C3= -44.65 H12-C1-N4-O6=-156.43 H12-C2-N4-O6=-106.41 H12-C3-N4-O6= -28.69 H12-C1-C5-O6=-153.66 H12-C2-C5-O6= -82.59 H12-C3-C5-O6= 155.66 C7-C3-H12-C1= 55.75 H12-C2-C3-C7=-121.92 H12-C1-N4-C7=-156.43 H12-C2-N4-C7= 73.59 H12-C3-N4-C7= 151.31 H12-C1-C5-C7= 26.34 H12-C2-C5-C7= 97.41 H12-C3-C5-C7= 155.66 H12-C1-O6-C7= 34.97 H12-C3-C7-O6= -44.93 H12-C1-N4-H8= 164.6 H12-C2-N4-H8= 158.08 H12-C3-N4-H8=-172.91 H12-C1-C5-H8= 61.16 H12-C2-C5-H8= 117.46 H12-C3-C5-H8= 174.65 H12-C1-O6-H8= 53.33 H12-C3-C7-H8=-117.2 H12-C1-N4-H9=-117.46 H12-C2-N4-H9= -10.91 H12-C3-N4-H9= 115.54 H12-C1-C5-H9= -8.49 H12-C2-C5-H9= 77.36 H12-C3-C5-H9= 136.67 H12-C1-O6-H9= 16.61 H12-C3-C7-H9= 27.34 H10-C3-H12-C1= 101.66 H12-C2-C3-H10=-121.92 H12-C1-N4-H10= 23.57 H12-C2-N4-H10= 73.59 H12-C3-N4-H10= 151.31 H12-C3-C7-H10= 135.07 H12-C3-H10-H8=-115.17 H12-C3-H10-H9= -55.59 O11-C3-H12-C1=-172.2 H12-C2-C3-O11= 58.08 H12-C1-N4-O11= 23.57 H12-C2-N4-O11= 73.59 H12-C3-O11-N4=-154.17 O11-H12-C1-C5= -33.45 H12-O11-N4-C5= -19.25 O11-H12-C1-O6= -47.85 H12-O11-N4-O6= -19.25 C7-O11-H12-C1= 29.82 H12-C2-O11-C7=-126.02 H12-C3-O11-C7=-154.17 H12-O11-N4-C7= 160.75 H12-O11-C7-C5= -18.97 H12-O11-C7-O6= -18.97 H12-O11-N4-H8=-172.11 H12-O11-C7-H8=-107.58 H12-O11-N4-H9= 133.62 H12-O11-C7-H9= 69.63 H10-O11-H12-C1= 38.01 H12-C2-O11-H10=-126.02 H12-C3-O11-H10=-154.17 H12-O11-N4-H10= 160.75 H12-O11-H10-C7= -22.18 H12-O11-H10-H8= -56.11 H12-O11-H10-H9= 11.75 H13-C2-C3-C1= 121.92 H13-C2-N4-C1= 106.41 N4-C3-H13-C1= -32.41 H13-C2-C3-N4= 121.92 H13-C2-C1-C5=-118.51 C5-C1-H13-C3= 30.25 H13-C2-C3-C5= 121.92 H13-C1-C5-N4= -26.34 H13-C2-N4-C5= 106.41 H13-C3-N4-C5= 28.69 H13-C2-C1-O6=-118.51 O6-C1-H13-C3= 44.65 H13-C1-N4-O6= 156.43 H13-C2-N4-O6= 106.41 H13-C3-N4-O6= 28.69 H13-C1-C5-O6= 153.66 H13-C2-C5-O6= 82.59 H13-C3-C5-O6=-155.66 C7-C3-H13-C1= -55.75 H13-C2-C3-C7= 121.92 H13-C1-N4-C7= 156.43 H13-C2-N4-C7= -73.59 H13-C3-N4-C7=-151.31 H13-C1-C5-C7= -26.34 H13-C2-C5-C7= -97.41 H13-C3-C5-C7=-155.66 H13-C1-O6-C7= -34.97 H13-C3-C7-O6= 44.93 H13-C1-N4-H8= 117.46 H13-C2-N4-H8= 10.91 H13-C3-N4-H8=-115.54 H13-C1-C5-H8= 8.49 H13-C2-C5-H8= -77.36 H13-C3-C5-H8=-136.67 H13-C1-O6-H8= -16.61 H13-C3-C7-H8= -27.34 H13-C1-N4-H9=-164.6 H13-C2-N4-H9=-158.08 H13-C3-N4-H9= 172.91 H13-C1-C5-H9= -61.16 H13-C2-C5-H9=-117.46 H13-C3-C5-H9=-174.65 H13-C1-O6-H9= -53.33 H13-C3-C7-H9= 117.2 H10-C3-H13-C1=-101.66 H13-C2-C3-H10= 121.92 H13-C1-N4-H10= -23.57 H13-C2-N4-H10= -73.59 H13-C3-N4-H10=-151.31 H13-C3-C7-H10=-135.07 H13-C3-H10-H8= 55.59 H13-C3-H10-H9= 115.17 O11-C3-H13-C1= 172.2 H13-C2-C3-O11= -58.08 H13-C1-N4-O11= -23.57 H13-C2-N4-O11= -73.59 H13-C3-O11-N4= 154.17 O11-H13-C1-C5= 33.45 H13-O11-N4-C5= 19.25 O11-H13-C1-O6= 47.85 H13-O11-N4-O6= 19.25 C7-O11-H13-C1= -29.82 H13-C2-O11-C7= 126.02 H13-C3-O11-C7= 154.17 H13-O11-N4-C7=-160.75 H13-O11-C7-C5= 18.97 H13-O11-C7-O6= 18.97 H13-O11-N4-H8=-133.62 H13-O11-C7-H8= -69.63 H13-O11-N4-H9= 172.11 H13-O11-C7-H9= 107.58 H10-O11-H13-C1= -38.01 H13-C2-O11-H10= 126.02 H13-C3-O11-H10= 154.17 H13-O11-N4-H10=-160.75 H13-O11-H10-C7= 22.18 H13-O11-H10-H8= -11.75 H13-O11-H10-H9= 56.11 H13-C2-H12-C1=-126.42 C3-H13-H12-C1= 75.24 H13-C2-H12-C3= 116.93 H12-H13-C1-N4= 87.86 H12-H13-C3-N4=-105.68 H13-H12-C1-C5=-102.29 H13-H12-C3-C5= 90.47 H12-H13-C1-O6= 116.7 H12-H13-C3-C7=-129.01 H12-H13-C3-H10=-174.92 O11-H13-H12-C1= 100.6 H13-C2-H12-O11= 97.4 H13-H12-C3-O11= -98.93 H13-H12-O11-N4= 84.62 H13-H12-O11-C7= 94.26H13-H12-O11-H10= 102.44 H14-C1-C2-C3= 118.49 H14-C1-C2-N4= 118.49 H14-C1-N4-C3=-106.36 H14-C2-C3-N4= 26.39 H14-C1-C5-C2=-121.85 H14-C1-C5-C3=-121.85 C5-H14-C2-C3= -30.3 H14-C1-C5-N4=-121.85 N4-C5-H14-C2= 32.46 H14-C5-N4-C3= -28.73 O6-H14-C2-C3= -33.39 H14-C1-N4-O6= 73.64 H14-C2-N4-O6= 23.57 H14-O6-N4-C3= -19.2 H14-C1-C5-O6= 58.15 O6-C5-H14-C2=-172.43 H14-C5-O6-N4=-154.11 H14-C1-C3-C7= 97.48 H14-C2-C3-C7= 26.39 H14-C1-N4-C7= 73.64 H14-C2-N4-C7=-156.43 H14-C1-C5-C7=-121.85 C7-C5-H14-C2= 56.65 H14-C5-C7-C3= -45.69 H14-C5-N4-C7= 151.27 H14-C1-O6-C7=-125.98 C7-O6-H14-C2= 29.9 H14-O6-C7-C3= -18.97 H14-O6-N4-C7= 160.8 H14-C5-C7-O6= 134.31 H14-C1-N4-H8= 34.68 H14-C2-N4-H8= -71.93 H14-C1-C5-H8= -87.03 H8-C5-H14-C2= 89.77 H14-C5-N4-H8= 125.22 H14-C1-O6-H8=-107.62 H8-O6-H14-C2= 52.14 H14-O6-N4-H8= 135.45 H14-C5-H8-O6= 109.08 H14-C5-C7-H8= 79.74 H14-O6-C7-H8= 105.55 H14-C1-N4-H9= 112.61 H14-C2-N4-H9= 119.07 H14-C1-C5-H9=-156.67 H9-C5-H14-C2= 41.1 H14-C5-N4-H9= 177.33 H14-C1-O6-H9=-144.34 H9-O6-H14-C2= 14.99 H14-O6-N4-H9=-173.85 H14-C5-H9-O6= 148.2 H14-C5-C7-H9=-171.12 H14-O6-C7-H9=-143.49 H14-C5-H9-H8= 61.04 H14-O6-H9-H8= 78.64 H14-C1-C3-H10= 97.48 H14-C2-C3-H10= 26.39 H14-C1-N4-H10=-106.36 H14-C2-N4-H10=-156.43 H14-C5-C3-H10= 155.67 H14-C5-N4-H10= 151.27 H14-O6-N4-H10= 160.8 H14-C5-C7-H10= -45.69 H14-O6-C7-H10= -18.97 H14-C5-H8-H10=-105.83 H14-O6-H8-H10= -70.19 H14-C5-H9-H10= 3.11 H14-O6-H9-H10= 31.83 H14-C1-C2-O11= 118.49 H14-C1-C3-O11= -82.52 H14-C2-C3-O11=-153.61 H14-C1-N4-O11=-106.36 H14-C2-N4-O11=-156.43 O11-C2-H14-C5= -44.9 H14-C5-C3-O11= 155.67 H14-C5-N4-O11= -28.73 O11-C2-H14-O6= -47.99 H14-O6-N4-O11= -19.2 H14-C2-O11-C7= 35.19 H14-C5-C7-O11= -45.69 H14-O6-C7-O11= -18.97 H14-C2-O11-H10= 35.19 H14-C1-C2-H12=-123. H14-C1-H12-C3= 111.78 H14-C2-H12-C3=-144.56 H14-H12-C3-N4= 49.04 H12-C2-H14-C5= 111.85 H14-C5-C3-H12= -48.67 H12-H14-C5-N4= 49.09 H12-C2-H14-O6= 108.76 O6-H14-H12-C3= -48.59 H12-H14-O6-N4= 36.61 H12-H14-C5-O6=-155.81 H14-H12-C3-C7= 72.37 H12-H14-C5-C7= 73.27 H12-H14-O6-C7= 46.4 H12-H14-C5-H8= 106.4 H12-H14-O6-H8= 68.64 H12-H14-C5-H9= 57.73 H12-H14-O6-H9= 31.5 H14-H12-C3-H10= 118.28 H14-C1-H12-O11= 108.58 H14-C2-H12-O11=-164.09 H14-H12-C3-O11=-155.57 H14-H12-O11-N4= 36.71 O11-H12-H14-C5= -48.73 O11-H12-H14-O6= -58.46 H14-H12-O11-C7= 46.35H14-H12-O11-H10= 54.54 H14-C1-C2-H13= -0.01 H14-C1-H13-C3= 139.29 H14-C2-H13-C3= 116.64 H14-H13-C3-N4= -15.21 H13-C2-H14-C5=-139.25 H14-C5-C3-H13= 0.01 H13-H14-C5-N4= 15.25 H13-C2-H14-O6=-142.34 O6-H14-H13-C3= 4.27 H13-H14-O6-N4= 2.64 H13-H14-C5-O6= 170.35 H14-H13-C3-C7= -38.55 H13-H14-C5-C7= 39.44 H13-H14-O6-C7= 12.44 H13-H14-C5-H8= 72.56 H13-H14-O6-H8= 34.68 H13-H14-C5-H9= 23.89 H13-H14-O6-H9= -2.47 H14-H13-C3-H10= -84.46 H14-C1-H13-O11= 142.49 H14-C2-H13-O11= 136.17 H14-H13-C3-O11=-170.6 H14-H13-O11-N4= -2.75 O11-H13-H14-C5= -4.17 O11-H13-H14-O6= 0.09 H14-H13-O11-C7= -12.39H14-H13-O11-H10= -20.57 H14-C1-H13-H12=-148.66 H14-C2-H13-H12=-126.42 H14-H13-H12-C3= -88.88 H12-H13-H14-C5= 65.67 H12-H13-H14-O6= 69.93H14-H13-H12-O11=-114.24 H15-C1-C2-C3=-118.49 H15-C1-C2-N4=-118.49 H15-C1-N4-C3= 106.36 H15-C2-C3-N4= -26.39 H15-C1-C5-C2= 121.85 H15-C1-C5-C3= 121.85 C5-H15-C2-C3= 30.3 H15-C1-C5-N4= 121.85 N4-C5-H15-C2= -32.46 H15-C5-N4-C3= 28.73 O6-H15-C2-C3= 33.39 H15-C1-N4-O6= -73.64 H15-C2-N4-O6= -23.57 H15-O6-N4-C3= 19.2 H15-C1-C5-O6= -58.15 O6-C5-H15-C2= 172.43 H15-C5-O6-N4= 154.11 H15-C1-C3-C7= -97.48 H15-C2-C3-C7= -26.39 H15-C1-N4-C7= -73.64 H15-C2-N4-C7= 156.43 H15-C1-C5-C7= 121.85 C7-C5-H15-C2= -56.65 H15-C5-C7-C3= 45.69 H15-C5-N4-C7=-151.27 H15-C1-O6-C7= 125.98 C7-O6-H15-C2= -29.9 H15-O6-C7-C3= 18.97 H15-O6-N4-C7=-160.8 H15-C5-C7-O6=-134.31 H15-C1-N4-H8=-112.61 H15-C2-N4-H8=-119.07 H15-C1-C5-H8= 156.67 H8-C5-H15-C2= -41.1 H15-C5-N4-H8=-177.33 H15-C1-O6-H8= 144.34 H8-O6-H15-C2= -14.99 H15-O6-N4-H8= 173.85 H15-C5-H8-O6=-148.2 H15-C5-C7-H8= 171.12 H15-O6-C7-H8= 143.49 H15-C1-N4-H9= -34.68 H15-C2-N4-H9= 71.93 H15-C1-C5-H9= 87.03 H9-C5-H15-C2= -89.77 H15-C5-N4-H9=-125.22 H15-C1-O6-H9= 107.62 H9-O6-H15-C2= -52.14 H15-O6-N4-H9=-135.45 H15-C5-H9-O6=-109.08 H15-C5-C7-H9= -79.74 H15-O6-C7-H9=-105.55 H15-C5-H9-H8= 163.76 H15-O6-H9-H8= 117. H15-C1-C3-H10= -97.48 H15-C2-C3-H10= -26.39 H15-C1-N4-H10= 106.36 H15-C2-N4-H10= 156.43 H15-C5-C3-H10=-155.67 H15-C5-N4-H10=-151.27 H15-O6-N4-H10=-160.8 H15-C5-C7-H10= 45.69 H15-O6-C7-H10= 18.97 H15-C5-H8-H10= -3.11 H15-O6-H8-H10= -31.83 H15-C5-H9-H10= 105.83 H15-O6-H9-H10= 70.19 H15-C1-C2-O11=-118.49 H15-C1-C3-O11= 82.52 H15-C2-C3-O11= 153.61 H15-C1-N4-O11= 106.36 H15-C2-N4-O11= 156.43 O11-C2-H15-C5= 44.9 H15-C5-C3-O11=-155.67 H15-C5-N4-O11= 28.73 O11-C2-H15-O6= 47.99 H15-O6-N4-O11= 19.2 H15-C2-O11-C7= -35.19 H15-C5-C7-O11= 45.69 H15-O6-C7-O11= 18.97 H15-C2-O11-H10= -35.19 H15-C1-C2-H12= 0.01 H15-C1-H12-C3=-139.29 H15-C2-H12-C3=-116.64 H15-H12-C3-N4= 15.21 H12-C2-H15-C5= 139.25 H15-C5-C3-H12= -0.01 H12-H15-C5-N4= -15.25 H12-C2-H15-O6= 142.34 O6-H15-H12-C3= -4.27 H12-H15-O6-N4= -2.64 H12-H15-C5-O6=-170.35 H15-H12-C3-C7= 38.55 H12-H15-C5-C7= -39.44 H12-H15-O6-C7= -12.44 H12-H15-C5-H8= -23.89 H12-H15-O6-H8= 2.47 H12-H15-C5-H9= -72.56 H12-H15-O6-H9= -34.68 H15-H12-C3-H10= 84.46 H15-C1-H12-O11=-142.49 H15-C2-H12-O11=-136.17 H15-H12-C3-O11= 170.6 H15-H12-O11-N4= 2.75 O11-H12-H15-C5= 4.17 O11-H12-H15-O6= -0.09 H15-H12-O11-C7= 12.39H15-H12-O11-H10= 20.57 H15-C1-C2-H13= 123. H15-C1-H13-C3=-111.78 H15-C2-H13-C3= 144.56 H15-H13-C3-N4= -49.04 H13-C2-H15-C5=-111.85 H15-C5-C3-H13= 48.67 H13-H15-C5-N4= -49.09 H13-C2-H15-O6=-108.76 O6-H15-H13-C3= 48.59 H13-H15-O6-N4= -36.61 H13-H15-C5-O6= 155.81 H15-H13-C3-C7= -72.37 H13-H15-C5-C7= -73.27 H13-H15-O6-C7= -46.4 H13-H15-C5-H8= -57.73 H13-H15-O6-H8= -31.5 H13-H15-C5-H9=-106.4 H13-H15-O6-H9= -68.64 H15-H13-C3-H10=-118.28 H15-C1-H13-O11=-108.58 H15-C2-H13-O11= 164.09 H15-H13-C3-O11= 155.57 H15-H13-O11-N4= -36.71 O11-H13-H15-C5= 48.73 O11-H13-H15-O6= 58.46 H15-H13-O11-C7= -46.35H15-H13-O11-H10= -54.54 H15-C1-H13-H12= -39.73 H15-C2-H13-H12= -98.51 H15-H12-H13-C3= 88.88 H13-H12-H15-C5= -65.67 H13-H12-H15-O6= -69.93H15-H12-H13-O11= 114.24 H15-C1-H14-C2=-126.42 H14-H15-C2-C3= 102.4 H14-H15-C2-N4= 87.89 H15-C1-H14-C5= 117.12 C5-H15-H14-C2= 75.09 H14-H15-C5-C3= -90.51 H14-H15-C5-N4=-105.77 H15-C1-H14-O6= 97.7 H14-H15-O6-N4= -84.63 H14-H15-C5-O6= 99.13 H14-H15-C5-C7=-129.95 H15-H14-O6-C7= 94.43 H14-H15-C5-H8=-114.41 H15-H14-O6-H8= 116.67 H14-H15-C5-H9=-163.08 H14-H15-O6-H9=-116.67 H15-H14-C2-O11=-117. H15-C1-H14-H12= -98.52 H15-H14-C2-H12= 39.75 H14-H15-H12-C3= 65.66H14-H15-H12-O11= 69.84 H15-C1-H14-H13=-126.42 H14-H15-C2-H13= -39.75 H15-H14-H13-C3= -65.66 H13-H14-H15-C5= 88.74 H13-H14-H15-O6= 113.95H15-H14-H13-O11= -69.84H15-H14-H13-H12= 0. Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.530801 0.000000 3 C 2.425333 1.521530 0.000000 4 N 2.355550 2.355138 1.390254 0.000000 5 C 1.521265 2.423580 2.327762 1.388985 0.000000 6 O 2.447851 3.598756 3.468843 2.293227 1.201902 7 C 3.754198 3.757571 2.501297 1.449575 2.492047 8 H 4.143263 4.326806 3.189088 2.071033 2.792550 9 H 4.143263 4.326806 3.189088 2.071033 2.792550 10 H 4.387399 4.029675 2.562137 2.047563 3.336941 11 O 3.599346 2.445618 1.201760 2.297773 3.470326 12 H 2.206757 1.089524 2.133710 3.086683 3.185664 13 H 2.206757 1.089524 2.133710 3.086683 3.185664 14 H 1.089531 2.206666 3.187208 3.087154 2.134166 15 H 1.089531 2.206666 3.187208 3.087154 2.134166 6 7 8 9 10 6 O 0.000000 7 C 2.861212 0.000000 8 H 2.885229 1.051323 0.000000 9 H 2.885229 1.051323 1.695410 0.000000 10 H 3.872324 1.050605 1.715515 1.715515 0.000000 11 O 4.550993 2.882361 3.605200 3.605200 2.468637 12 H 4.316950 4.414832 5.135072 4.837042 4.590498 13 H 4.316950 4.414832 4.837042 5.135072 4.590498 14 H 2.774879 4.410309 4.577524 4.891416 5.079790 15 H 2.774879 4.410309 4.891416 4.577524 5.079790 11 12 13 14 15 11 O 0.000000 12 H 2.770884 0.000000 13 H 2.770884 1.752961 0.000000 14 H 4.317113 2.976586 2.405607 0.000000 15 H 4.317113 2.405607 2.976586 1.753100 0.000000 Interatomic angles: C1-C2-C3=105.2316 C1-C2-N4= 71.0512 C1-N4-C3= 75.8676 C2-C3-N4=107.8787 C2-C1-C5=105.1362 C1-C5-C3= 74.8538 C2-C3-C5= 74.7785 C1-C5-N4=107.9882 C2-N4-C5= 75.8245 C3-N4-C5=113.7654 C2-C1-O6=128.0168 C3-C1-O6= 90.7656 C1-N4-O6= 63.5298 C2-N4-O6=101.4565 C3-N4-O6=139.3974 C1-C5-O6=127.6389 C2-C5-O6=165.2078 C3-C5-O6=157.5074 N4-C5-O6=124.373 C1-C3-C7= 99.2739 C2-C3-C7=136.7911 C1-N4-C7=160.6699 C2-N4-C7=161.4034 C3-N4-C7=123.4625 C1-C5-C7=137.2692 C2-C5-C7= 99.7003 C3-C5-C7= 62.4154 C5-N4-C7=122.7722 C1-O6-C7= 89.6543 C3-C7-O6= 80.3062 O6-N4-C7= 97.1402 O6-C5-C7= 95.0919 C1-N4-H8=138.69 C2-N4-H8=155.6221 C3-N4-H8=133.2863 C1-C5-H8=146.1231 C2-C5-H8=111.902 C3-C5-H8= 76.4476 C5-N4-H8=105.9385 C1-O6-H8=101.6407 O6-N4-H8= 82.5992 O6-C5-H8= 82.1368 C3-C7-H8=122.2765 N4-C7-H8=110.8057 C5-C7-H8= 95.2863 O6-C7-H8= 80.7479 C1-N4-H9=138.69 C2-N4-H9=155.6221 C3-N4-H9=133.2863 C1-C5-H9=146.1231 C2-C5-H9=111.902 C3-C5-H9= 76.4476 C5-N4-H9=105.9385 C1-O6-H9=101.6407 O6-N4-H9= 82.5992 O6-C5-H9= 82.1368 C3-C7-H9=122.2765 N4-C7-H9=110.8057 C5-C7-H9= 95.2863 O6-C7-H9= 80.7479 N4-H8-H9= 65.8382 C5-H8-H9= 72.3285 O6-H8-H9= 72.9139 H8-C7-H9=107.4763 C1-C3-H10=123.1853 C2-C3-H10=160.7025 C1-N4-H10=170.2923 C2-N4-H10=132.3656 C3-N4-H10= 94.4247 C5-C3-H10= 85.924 C5-N4-H10=151.81 O6-N4-H10=126.178 C3-C7-H10= 81.2921 N4-C7-H10=108.9172 C5-C7-H10=136.864 O6-C7-H10=161.5982 C3-H10-H8= 94.3237 N4-H10-H8= 66.099 C5-H8-H10= 92.3559 O6-H8-H10=112.1187 H8-C7-H10=109.405 C3-H10-H9= 94.3237 N4-H10-H9= 66.099 C5-H9-H10= 92.3559 O6-H9-H10=112.1187 H9-C7-H10=109.405 H8-H9-H10= 60.3869 C1-C2-O11=128.2054 C1-C3-O11=164.9286 C2-C3-O11=127.4113 C1-N4-O11=101.3313 C2-N4-O11= 63.4046 N4-C3-O11=124.7099 C5-C2-O11= 90.9105 C5-C3-O11=157.8102 C5-N4-O11=139.229 O6-N4-O11=164.861 C2-O11-C7= 89.3103 C7-C3-O11= 95.7976 C7-N4-O11= 97.9988 C5-C7-O11= 80.0789 O6-C7-O11=104.8131 H8-N4-O11=111.1145 H8-C7-O11=126.2559 H9-N4-O11=111.1145 H9-C7-O11=126.2559 C2-O11-H10=110.1681 C3-O11-H10= 80.5533 H10-N4-O11= 68.961 C7-H10-O11=102.3571 H8-H10-O11=117.8767 H9-H10-O11=117.8767 C1-C2-H12=113.6735 C1-H12-C3= 67.9178 C3-C2-H12=108.4742 N4-C1-H12= 85.0847 N4-C2-H12=122.9841 N4-C3-H12=120.8477 C5-C1-H12=116.201 C5-C2-H12=125.779 C5-C3-H12= 91.0225 O6-C1-H12=136.0216 C7-C3-H12=144.4224 H10-C3-H12=155.5778 C1-H12-O11= 91.9106 O11-C2-H12= 95.4883 O11-C3-H12=109.1324 N4-O11-H12= 74.3739 C7-O11-H12=102.6752 H10-O11-H12=122.2526 C1-C2-H13=113.6735 C1-H13-C3= 67.9178 C3-C2-H13=108.4742 N4-C1-H13= 85.0847 N4-C2-H13=122.9841 N4-C3-H13=120.8477 C5-C1-H13=116.201 C5-C2-H13=125.779 C5-C3-H13= 91.0225 O6-C1-H13=136.0216 C7-C3-H13=144.4224 H10-C3-H13=155.5778 C1-H13-O11= 91.9106 O11-C2-H13= 95.4883 O11-C3-H13=109.1324 N4-O11-H13= 74.3739 C7-O11-H13=102.6752 H10-O11-H13=122.2526 C1-H13-H12= 66.598 H12-C2-H13=107.1166 C3-H13-H12= 65.7463 O11-H13-H12= 71.5596 C2-C1-H14=113.6656 C3-C1-H14=125.7666 C3-C2-H14=116.287 N4-C1-H14=122.9901 N4-C2-H14= 85.1127 C5-C1-H14=108.5272 C2-H14-C5= 67.8558 C3-C5-H14= 91.0678 N4-C5-H14=120.9222 O6-C1-H14= 95.6042 C2-H14-O6= 91.7862 N4-O6-H14= 74.3728 O6-C5-H14=109.3609 C7-C5-H14=144.7438 C7-O6-H14=102.9716 H8-C5-H14=136.1839 H8-O6-H14=107.9291 H9-C5-H14=166.1494 H9-O6-H14=119.5683 O11-C2-H14=136.1759 H12-C1-H14=125.6583 H12-C2-H14=125.6663 C3-H12-H14= 75.1546 C5-H14-H12= 75.1029 O6-H14-H12= 97.2197 O11-H12-H14= 97.3126 H13-C1-H14= 86.7823 H13-C2-H14= 86.7871 C3-H13-H14= 88.9877 C5-H14-H13= 88.9221 O6-H14-H13=112.6865 O11-H13-H14=112.8309 H12-H13-H14= 90.0017 C2-C1-H15=113.6656 C3-C1-H15=125.7666 C3-C2-H15=116.287 N4-C1-H15=122.9901 N4-C2-H15= 85.1127 C5-C1-H15=108.5272 C2-H15-C5= 67.8558 C3-C5-H15= 91.0678 N4-C5-H15=120.9222 O6-C1-H15= 95.6042 C2-H15-O6= 91.7862 N4-O6-H15= 74.3728 O6-C5-H15=109.3609 C7-C5-H15=144.7438 C7-O6-H15=102.9716 H8-C5-H15=166.1494 H8-O6-H15=119.5683 H9-C5-H15=136.1839 H9-O6-H15=107.9291 O11-C2-H15=136.1759 H12-C1-H15= 86.7823 H12-C2-H15= 86.7871 C3-H12-H15= 88.9877 C5-H15-H12= 88.9221 O6-H15-H12=112.6865 O11-H12-H15=112.8309 H13-C1-H15=125.6583 H13-C2-H15=125.6663 C3-H13-H15= 75.1546 C5-H15-H13= 75.1029 O6-H15-H13= 97.2197 O11-H13-H15= 97.3126 H13-H12-H15= 90.0017 H14-C1-H15=107.1279 C2-H15-H14= 66.595 C5-H15-H14= 65.7498 O6-H15-H14= 71.5856 H12-H15-H14= 89.9983 H13-H14-H15= 89.9983 Dihedral angles: N4-C3-C2-C1= 0. C5-C1-C2-C3= 0. N4-C5-C1-C2= 0. C3-N4-C5-C1= 0. C5-N4-C3-C2= 0. O6-C1-C2-C3= 0. O6-N4-C2-C1= 0. O6-N4-C3-C1= 0. O6-N4-C3-C2= 0. O6-C5-C1-C2= 180. O6-C5-C3-C1= 180. O6-C5-C3-C2= 180. O6-C5-N4-C1= 180. O6-C5-N4-C2= 180. O6-C5-N4-C3= 180. C7-C3-C2-C1= 0. C7-N4-C2-C1= 180. C7-N4-C3-C1= 180. C7-N4-C3-C2= 180. C7-C5-C1-C2= 0. C7-C5-C3-C1= 180. C7-C5-C3-C2= 180. C7-N4-C5-C1= 180. C7-N4-C5-C2= 180. C7-N4-C5-C3= 180. C7-O6-C1-C2= 0. C7-C3-C1-O6= 0. O6-C7-C3-C2= 0. C7-N4-O6-C1= 180. C7-C5-O6-C1= 180. C7-N4-C5-O6= 0. H8-N4-C2-C1= -97.4 H8-N4-C3-C1=-145.79 H8-N4-C3-C2=-145.79 H8-C5-C1-C2= 33. H8-C5-C3-C1=-161.8 H8-C5-C3-C2=-161.8 H8-N4-C5-C1= 154.81 H8-N4-C5-C2= 154.81 H8-N4-C5-C3= 154.81 H8-O6-C1-C2= 17.46 H8-O6-C1-C3= 17.46 H8-N4-O6-C1= 155.62 H8-C5-O6-C1= 162.16 H8-N4-C5-O6= -25.19 H8-C7-C3-C1= -72.49 H8-C7-C3-C2= -72.49 H8-C7-N4-C1= -59.61 H8-C7-N4-C2= 120.39 H8-C7-N4-C3= 120.39 H8-C7-C5-C1= 125.93 H8-C7-C5-C2= 125.93 H8-C7-C5-C3= 125.93 H8-C7-N4-C5= -59.61 H8-C7-O6-C1= 125.22 H8-C7-N4-O6= -59.61 H8-C7-C5-O6= -54.07 H9-N4-C2-C1= 97.4 H9-N4-C3-C1= 145.79 H9-N4-C3-C2= 145.79 H9-C5-C1-C2= -33. H9-C5-C3-C1= 161.8 H9-C5-C3-C2= 161.8 H9-N4-C5-C1=-154.81 H9-N4-C5-C2=-154.81 H9-N4-C5-C3=-154.81 H9-O6-C1-C2= -17.46 H9-O6-C1-C3= -17.46 H9-N4-O6-C1=-155.62 H9-C5-O6-C1=-162.16 H9-N4-C5-O6= 25.19 H9-C7-C3-C1= 72.49 H9-C7-C3-C2= 72.49 H9-C7-N4-C1= 59.61 H9-C7-N4-C2=-120.39 H9-C7-N4-C3=-120.39 H9-C7-C5-C1=-125.93 H9-C7-C5-C2=-125.93 H9-C7-C5-C3=-125.93 H9-C7-N4-C5= 59.61 H9-C7-O6-C1=-125.22 H9-C7-N4-O6= 59.61 H9-C7-C5-O6= 54.07 H9-H8-N4-C1= 120.7 H9-H8-N4-C2=-171.88 H9-H8-N4-C3=-115. H9-H8-C5-C1=-118.33 H9-H8-C5-C2= -97.36 H9-H8-C5-C3= -85.6 H9-H8-N4-C5= 97.36 H9-H8-O6-C1= -93.63 H9-H8-N4-O6= 86.66 H9-H8-C5-O6= 87.48 H9-C7-H8-N4=-121.2 H9-C7-H8-C5= -97.25 H9-C7-H8-O6= -77.17 H10-C3-C2-C1= 0. H10-N4-C2-C1= 180. H10-N4-C3-C1= 180. H10-N4-C3-C2= 180. H10-C3-C5-C1= 180. H10-C3-C5-C2= 180. H10-N4-C5-C1= 180. H10-N4-C5-C2= 180. H10-N4-C5-C3= 180. H10-C3-C1-O6= 0. H10-N4-O6-C1= 180. H10-C3-C5-O6= 0. H10-N4-C5-O6= 0. H10-C7-C3-C1= 180. H10-C7-C3-C2= 180. H10-C7-N4-C1= 180. H10-C7-N4-C2= 0. H10-C7-N4-C3= 0. H10-C7-C5-C1= 0. H10-C7-C5-C2= 0. H10-C7-C5-C3= 0. H10-C7-N4-C5= 180. H10-C7-O6-C1= 0. H10-C7-N4-O6= 180. H10-C7-C5-O6= 180. H8-H10-C3-C1= -29.71 H8-H10-C3-C2= -29.71 H8-H10-N4-C1= 147.28 H8-H10-N4-C2= 147.28 H8-H10-N4-C3= 147.28 H10-H8-C5-C1= -60.48 H10-H8-C5-C2= -39.51 H8-H10-C3-C5= -29.71 H8-H10-N4-C5= -32.72 H10-H8-O6-C1= -46.71 O6-H8-H10-C3= 39.03 H8-H10-N4-O6= -32.72 H10-H8-C5-O6= 145.33 H10-C7-H8-N4= 120.1 H10-C7-H8-C5= 144.05 H10-C7-H8-O6= 164.13 H9-H10-C3-C1= 29.71 H9-H10-C3-C2= 29.71 H9-H10-N4-C1=-147.28 H9-H10-N4-C2=-147.28 H9-H10-N4-C3=-147.28 H10-H9-C5-C1= 60.48 H10-H9-C5-C2= 39.51 H9-H10-C3-C5= 29.71 H9-H10-N4-C5= 32.72 H10-H9-O6-C1= 46.71 O6-H9-H10-C3= -39.03 H9-H10-N4-O6= 32.72 H10-H9-C5-O6=-145.33 H10-C7-H9-N4=-120.1 H10-C7-H9-C5=-144.05 H10-C7-H9-O6=-164.13 H8-H9-H10-C3= -92.46 H8-H9-H10-N4= -75.41 H10-H9-H8-C5= 103.34 H10-H9-H8-O6= 128.89 H10-C7-H9-H8= 118.7 O11-C3-C2-C1= 180. O11-N4-C2-C1= 180. O11-C3-N4-C1= 180. O11-C3-N4-C2= 180. O11-C2-C1-C5= 0. O11-C3-C5-C1= 180. O11-C3-C5-C2= 180. O11-N4-C5-C1= 0. O11-N4-C5-C2= 0. O11-C3-N4-C5= 180. O11-C2-C1-O6= 0. O11-C3-C1-O6= 180. O11-N4-O6-C1= 0. O11-C3-N4-O6= 180. O11-C2-C5-O6= 180. O11-C3-C5-O6= 0. O11-N4-C5-O6= 180. C7-O11-C2-C1= 0. O11-C3-N4-C7= 0. O11-C7-C5-C1= 0. O11-C2-C5-C7= 0. O11-C3-C5-C7= 0. O11-N4-C7-C5= 180. O11-C7-O6-C1= 0. O6-C7-O11-C2= 0. O11-C3-C7-O6= 180. O11-N4-C7-O6= 180. O11-C7-C5-O6= 180. O11-C3-N4-H8= 34.21 O11-C2-C5-H8= 19.1 O11-C3-C5-H8= 18.2 O11-N4-H8-C5= 162.66 O11-N4-H8-O6= 173.36 H8-C7-O11-C2= -89.3 O11-C3-C7-H8= 107.51 O11-N4-C7-H8= 120.39 O11-C7-H8-C5= 81.56 O11-C7-H8-O6= 101.64 O11-C3-N4-H9= -34.21 O11-C2-C5-H9= -19.1 O11-C3-C5-H9= -18.2 O11-N4-H9-C5=-162.66 O11-N4-H9-O6=-173.36 H9-C7-O11-C2= 89.3 O11-C3-C7-H9=-107.51 O11-N4-C7-H9=-120.39 O11-C7-H9-C5= -81.56 O11-C7-H9-O6=-101.64 O11-N4-H8-H9= -99.98 O11-C7-H9-H8=-178.81 H10-O11-C2-C1= 0. H10-O11-C3-C1= 180. H10-O11-C3-C2= 180. O11-C3-N4-H10= 0. H10-O11-C2-C5= 0. H10-O11-C3-C5= 0. C7-H10-O11-C2= 0. C7-H10-O11-C3= 0. O11-N4-C7-H10= 0. O11-H10-C7-C5= 0. O11-H10-C7-O6= 0. H8-H10-O11-C2= -33.99 H8-H10-O11-C3= -33.99 O11-N4-H10-H8= 147.28 O11-H10-H8-C5= 39.39 O11-H10-H8-O6= 54.07 O11-H10-C7-H8=-121.25 H9-H10-O11-C2= 33.99 H9-H10-O11-C3= 33.99 O11-N4-H10-H9=-147.28 O11-H10-H9-C5= -39.39 O11-H10-H9-O6= -54.07 O11-H10-C7-H9= 121.25 O11-H10-H9-H8=-107.5 H12-C2-C3-C1=-121.99 H12-C2-N4-C1=-106.46 N4-C3-H12-C1= 32.31 H12-C2-C3-N4=-121.99 H12-C2-C1-C5= 118.55 C5-C1-H12-C3= -30.2 H12-C2-C3-C5=-121.99 H12-C1-C5-N4= 26.27 H12-C2-N4-C5=-106.46 H12-C3-N4-C5= -28.59 H12-C2-C1-O6= 118.55 O6-C1-H12-C3= -44.55 H12-C1-N4-O6=-156.51 H12-C2-N4-O6=-106.46 H12-C3-N4-O6= -28.59 H12-C1-C5-O6=-153.73 H12-C2-C5-O6= -82.57 H12-C3-C5-O6= 155.74 C7-C3-H12-C1= 55.74 H12-C2-C3-C7=-121.99 H12-C1-N4-C7=-156.51 H12-C2-N4-C7= 73.54 H12-C3-N4-C7= 151.41 H12-C1-C5-C7= 26.27 H12-C2-C5-C7= 97.43 H12-C3-C5-C7= 155.74 H12-C1-O6-C7= 34.89 H12-C3-C7-O6= -44.91 H12-C1-N4-H8= 165.17 H12-C2-N4-H8= 156.14 H12-C3-N4-H8=-174.37 H12-C1-C5-H8= 59.27 H12-C2-C5-H8= 116.53 H12-C3-C5-H8= 173.94 H12-C1-O6-H8= 52.35 H12-C3-C7-H8=-117.41 H12-C1-N4-H9=-118.19 H12-C2-N4-H9= -9.06 H12-C3-N4-H9= 117.2 H12-C1-C5-H9= -6.72 H12-C2-C5-H9= 78.34 H12-C3-C5-H9= 137.55 H12-C1-O6-H9= 17.43 H12-C3-C7-H9= 27.58 H10-C3-H12-C1= 99.54 H12-C2-C3-H10=-121.99 H12-C1-N4-H10= 23.49 H12-C2-N4-H10= 73.54 H12-C3-N4-H10= 151.41 H12-C3-C7-H10= 135.09 H12-C3-H10-H8=-113.18 H12-C3-H10-H9= -53.77 O11-C3-H12-C1=-172.29 H12-C2-C3-O11= 58.01 H12-C1-N4-O11= 23.49 H12-C2-N4-O11= 73.54 H12-C3-O11-N4=-154.23 O11-H12-C1-C5= -33.35 H12-O11-N4-C5= -19.18 O11-H12-C1-O6= -47.7 H12-O11-N4-O6= -19.18 C7-O11-H12-C1= 29.77 H12-C2-O11-C7=-126.08 H12-C3-O11-C7=-154.23 H12-O11-N4-C7= 160.82 H12-O11-C7-C5= -18.92 H12-O11-C7-O6= -18.92 H12-O11-N4-H8=-173.15 H12-O11-C7-H8=-108.21 H12-O11-N4-H9= 134.8 H12-O11-C7-H9= 70.38 H10-O11-H12-C1= 37.62 H12-C2-O11-H10=-126.08 H12-C3-O11-H10=-154.23 H12-O11-N4-H10= 160.82 H12-O11-H10-C7= -21.96 H12-O11-H10-H8= -55.95 H12-O11-H10-H9= 12.02 H13-C2-C3-C1= 121.99 H13-C2-N4-C1= 106.46 N4-C3-H13-C1= -32.31 H13-C2-C3-N4= 121.99 H13-C2-C1-C5=-118.55 C5-C1-H13-C3= 30.2 H13-C2-C3-C5= 121.99 H13-C1-C5-N4= -26.27 H13-C2-N4-C5= 106.46 H13-C3-N4-C5= 28.59 H13-C2-C1-O6=-118.55 O6-C1-H13-C3= 44.55 H13-C1-N4-O6= 156.51 H13-C2-N4-O6= 106.46 H13-C3-N4-O6= 28.59 H13-C1-C5-O6= 153.73 H13-C2-C5-O6= 82.57 H13-C3-C5-O6=-155.74 C7-C3-H13-C1= -55.74 H13-C2-C3-C7= 121.99 H13-C1-N4-C7= 156.51 H13-C2-N4-C7= -73.54 H13-C3-N4-C7=-151.41 H13-C1-C5-C7= -26.27 H13-C2-C5-C7= -97.43 H13-C3-C5-C7=-155.74 H13-C1-O6-C7= -34.89 H13-C3-C7-O6= 44.91 H13-C1-N4-H8= 118.19 H13-C2-N4-H8= 9.06 H13-C3-N4-H8=-117.2 H13-C1-C5-H8= 6.72 H13-C2-C5-H8= -78.34 H13-C3-C5-H8=-137.55 H13-C1-O6-H8= -17.43 H13-C3-C7-H8= -27.58 H13-C1-N4-H9=-165.17 H13-C2-N4-H9=-156.14 H13-C3-N4-H9= 174.37 H13-C1-C5-H9= -59.27 H13-C2-C5-H9=-116.53 H13-C3-C5-H9=-173.94 H13-C1-O6-H9= -52.35 H13-C3-C7-H9= 117.41 H10-C3-H13-C1= -99.54 H13-C2-C3-H10= 121.99 H13-C1-N4-H10= -23.49 H13-C2-N4-H10= -73.54 H13-C3-N4-H10=-151.41 H13-C3-C7-H10=-135.09 H13-C3-H10-H8= 53.77 H13-C3-H10-H9= 113.18 O11-C3-H13-C1= 172.29 H13-C2-C3-O11= -58.01 H13-C1-N4-O11= -23.49 H13-C2-N4-O11= -73.54 H13-C3-O11-N4= 154.23 O11-H13-C1-C5= 33.35 H13-O11-N4-C5= 19.18 O11-H13-C1-O6= 47.7 H13-O11-N4-O6= 19.18 C7-O11-H13-C1= -29.77 H13-C2-O11-C7= 126.08 H13-C3-O11-C7= 154.23 H13-O11-N4-C7=-160.82 H13-O11-C7-C5= 18.92 H13-O11-C7-O6= 18.92 H13-O11-N4-H8=-134.8 H13-O11-C7-H8= -70.38 H13-O11-N4-H9= 173.15 H13-O11-C7-H9= 108.21 H10-O11-H13-C1= -37.62 H13-C2-O11-H10= 126.08 H13-C3-O11-H10= 154.23 H13-O11-N4-H10=-160.82 H13-O11-H10-C7= 21.96 H13-O11-H10-H8= -12.02 H13-O11-H10-H9= 55.95 H13-C2-H12-C1=-126.42 H12-H13-C3-C1= -73.3 H13-C2-H12-C3= 116.9 H12-H13-C1-N4= 87.87 H12-H13-C3-N4=-105.61 H12-H13-C1-C5= 102.3 H12-H13-C3-C5= -90.46 H12-H13-C1-O6= 116.65 H12-H13-C3-C7=-129.04 H12-H13-C3-H10=-172.84 H13-C2-H12-O11= 97.48 H12-H13-C3-O11= 98.99 H12-H13-O11-N4= -84.65 H12-H13-O11-C7= -94.3 H12-H13-O11-H10=-102.15 H14-C1-C2-C3= 118.55 H14-C1-C2-N4= 118.55 H14-C1-N4-C3=-106.43 H14-C2-C3-N4= 26.3 H14-C1-C5-C2=-121.95 H14-C1-C5-C3=-121.95 C5-H14-C2-C3= -30.23 H14-C1-C5-N4=-121.95 N4-C5-H14-C2= 32.34 H14-C5-N4-C3= -28.61 O6-H14-C2-C3= -33.31 H14-C1-N4-O6= 73.57 H14-C2-N4-O6= 23.5 H14-O6-N4-C3= -19.15 H14-C1-C5-O6= 58.05 O6-C5-H14-C2=-172.43 H14-C5-O6-N4=-154.19 H14-C1-C3-C7= 97.47 H14-C2-C3-C7= 26.3 H14-C1-N4-C7= 73.57 H14-C2-N4-C7=-156.5 H14-C1-C5-C7=-121.95 C7-C5-H14-C2= 56.27 H14-C5-C7-C3= -45.36 H14-C5-N4-C7= 151.39 H14-C1-O6-C7=-126.06 C7-O6-H14-C2= 29.82 H14-O6-C7-C3= -18.91 H14-O6-N4-C7= 160.85 H14-C5-C7-O6= 134.64 H14-C1-N4-H8= 35.25 H14-C2-N4-H8= -73.91 H14-C1-C5-H8= -88.96 H8-C5-H14-C2= 88.55 H14-C5-N4-H8= 126.2 H14-C1-O6-H8=-108.61 H8-O6-H14-C2= 51.09 H14-O6-N4-H8= 136.47 H14-C5-H8-O6= 109.84 H14-C5-C7-H8= 80.57 H14-O6-C7-H8= 106.3 H14-C1-N4-H9= 111.89 H14-C2-N4-H9= 120.9 H14-C1-C5-H9=-154.95 H9-C5-H14-C2= 42.55 H14-C5-N4-H9= 176.59 H14-C1-O6-H9=-143.52 H9-O6-H14-C2= 15.8 H14-O6-N4-H9=-174.77 H14-C5-H9-O6= 146.91 H14-C5-C7-H9=-171.29 H14-O6-C7-H9=-144.13 H14-C5-H8-H9=-162.68 H14-O6-H8-H9=-116.54 H14-C1-C3-H10= 97.47 H14-C2-C3-H10= 26.3 H14-C1-N4-H10=-106.43 H14-C2-N4-H10=-156.5 H14-C5-C3-H10= 155.75 H14-C5-N4-H10= 151.39 H14-O6-N4-H10= 160.85 H14-C5-C7-H10= -45.36 H14-O6-C7-H10= -18.91 H14-C5-H8-H10=-104.83 H14-O6-H8-H10= -69.61 H14-C5-H9-H10= 1.59 H14-O6-H9-H10= 31.21 H14-C1-C2-O11= 118.55 H14-C1-C3-O11= -82.53 H14-C2-C3-O11=-153.7 H14-C1-N4-O11=-106.43 H14-C2-N4-O11=-156.5 O11-C2-H14-C5= -44.69 H14-C5-C3-O11= 155.75 H14-C5-N4-O11= -28.61 O11-C2-H14-O6= -47.78 H14-O6-N4-O11= -19.15 H14-C2-O11-C7= 35.01 H14-C5-C7-O11= -45.36 H14-O6-C7-O11= -18.91 H14-C2-O11-H10= 35.01 H14-C1-C2-H12=-122.9 H14-C1-H12-C3= 111.88 H14-C2-H12-C3=-144.54 H14-H12-C3-N4= 48.9 H12-C2-H14-C5= 111.91 H14-C5-C3-H12= -48.51 H12-H14-C5-N4= 48.92 H12-C2-H14-O6= 108.83 O6-H14-H12-C3= -48.53 H12-H14-O6-N4= 36.56 H12-H14-C5-O6=-155.84 H14-H12-C3-C7= 72.33 H12-H14-C5-C7= 72.86 H12-H14-O6-C7= 46.3 H12-H14-C5-H8= 105.14 H12-H14-O6-H8= 67.57 H12-H14-C5-H9= 59.13 H12-H14-O6-H9= 32.28 H14-H12-C3-H10= 116.13 H14-C1-H12-O11= 108.73 H14-C2-H12-O11=-163.96 H14-H12-C3-O11=-155.7 H14-H12-O11-N4= 36.62 O11-H12-H14-C5= -48.61 O11-H12-H14-O6= -58.32 H14-H12-O11-C7= 46.27 H14-H12-O11-H10= 54.11 H14-C1-C2-H13= 0. H14-C1-H13-C3= 139.29 H14-C2-H13-C3= 116.67 H14-H13-C3-N4= -15.15 H13-C2-H14-C5=-139.27 H14-C5-C3-H13= 0. H13-H14-C5-N4= 15.17 H13-C2-H14-O6=-142.36 O6-H14-H13-C3= 4.24 H13-H14-O6-N4= 2.66 H13-H14-C5-O6= 170.41 H14-H13-C3-C7= -38.58 H13-H14-C5-C7= 39.1 H13-H14-O6-C7= 12.4 H13-H14-C5-H8= 71.39 H13-H14-O6-H8= 33.67 H13-H14-C5-H9= 25.38 H13-H14-O6-H9= -1.62 H14-H13-C3-H10= -82.38 H14-C1-H13-O11= 142.44 H14-C2-H13-O11= 136.1 H14-H13-C3-O11=-170.55 H14-H13-O11-N4= -2.72 O11-H13-H14-C5= -4.18 O11-H13-H14-O6= 0.05 H14-H13-O11-C7= -12.37 H14-H13-O11-H10= -20.21 H14-C1-H13-H12=-148.61 H14-C2-H13-H12=-126.42 H14-H13-H12-C3= -88.89 H12-H13-H14-C5= 65.75 H12-H13-H14-O6= 69.98 H14-H13-H12-O11=-114.14 H15-C1-C2-C3=-118.55 H15-C1-C2-N4=-118.55 H15-C1-N4-C3= 106.43 H15-C2-C3-N4= -26.3 H15-C1-C5-C2= 121.95 H15-C1-C5-C3= 121.95 C5-H15-C2-C3= 30.23 H15-C1-C5-N4= 121.95 N4-C5-H15-C2= -32.34 H15-C5-N4-C3= 28.61 O6-H15-C2-C3= 33.31 H15-C1-N4-O6= -73.57 H15-C2-N4-O6= -23.5 H15-O6-N4-C3= 19.15 H15-C1-C5-O6= -58.05 O6-C5-H15-C2= 172.43 H15-C5-O6-N4= 154.19 H15-C1-C3-C7= -97.47 H15-C2-C3-C7= -26.3 H15-C1-N4-C7= -73.57 H15-C2-N4-C7= 156.5 H15-C1-C5-C7= 121.95 C7-C5-H15-C2= -56.27 H15-C5-C7-C3= 45.36 H15-C5-N4-C7=-151.39 H15-C1-O6-C7= 126.06 C7-O6-H15-C2= -29.82 H15-O6-C7-C3= 18.91 H15-O6-N4-C7=-160.85 H15-C5-C7-O6=-134.64 H15-C1-N4-H8=-111.89 H15-C2-N4-H8=-120.9 H15-C1-C5-H8= 154.95 H8-C5-H15-C2= -42.55 H15-C5-N4-H8=-176.59 H15-C1-O6-H8= 143.52 H8-O6-H15-C2= -15.8 H15-O6-N4-H8= 174.77 H15-C5-H8-O6=-146.91 H15-C5-C7-H8= 171.29 H15-O6-C7-H8= 144.13 H15-C1-N4-H9= -35.25 H15-C2-N4-H9= 73.91 H15-C1-C5-H9= 88.96 H9-C5-H15-C2= -88.55 H15-C5-N4-H9=-126.2 H15-C1-O6-H9= 108.61 H9-O6-H15-C2= -51.09 H15-O6-N4-H9=-136.47 H15-C5-H9-O6=-109.84 H15-C5-C7-H9= -80.57 H15-O6-C7-H9=-106.3 H15-C5-H8-H9= -59.44 H15-O6-H8-H9= -78.14 H15-C1-C3-H10= -97.47 H15-C2-C3-H10= -26.3 H15-C1-N4-H10= 106.43 H15-C2-N4-H10= 156.5 H15-C5-C3-H10=-155.75 H15-C5-N4-H10=-151.39 H15-O6-N4-H10=-160.85 H15-C5-C7-H10= 45.36 H15-O6-C7-H10= 18.91 H15-C5-H8-H10= -1.59 H15-O6-H8-H10= -31.21 H15-C5-H9-H10= 104.83 H15-O6-H9-H10= 69.61 H15-C1-C2-O11=-118.55 H15-C1-C3-O11= 82.53 H15-C2-C3-O11= 153.7 H15-C1-N4-O11= 106.43 H15-C2-N4-O11= 156.5 O11-C2-H15-C5= 44.69 H15-C5-C3-O11=-155.75 H15-C5-N4-O11= 28.61 O11-C2-H15-O6= 47.78 H15-O6-N4-O11= 19.15 H15-C2-O11-C7= -35.01 H15-C5-C7-O11= 45.36 H15-O6-C7-O11= 18.91 H15-C2-O11-H10= -35.01 H15-C1-C2-H12= 0. H15-C1-H12-C3=-139.29 H15-C2-H12-C3=-116.67 H15-H12-C3-N4= 15.15 H12-C2-H15-C5= 139.27 H15-C5-C3-H12= 0. H12-H15-C5-N4= -15.17 H12-C2-H15-O6= 142.36 O6-H15-H12-C3= -4.24 H12-H15-O6-N4= -2.66 H12-H15-C5-O6=-170.41 H15-H12-C3-C7= 38.58 H12-H15-C5-C7= -39.1 H12-H15-O6-C7= -12.4 H12-H15-C5-H8= -25.38 H12-H15-O6-H8= 1.62 H12-H15-C5-H9= -71.39 H12-H15-O6-H9= -33.67 H15-H12-C3-H10= 82.38 H15-C1-H12-O11=-142.44 H15-C2-H12-O11=-136.1 H15-H12-C3-O11= 170.55 H15-H12-O11-N4= 2.72 O11-H12-H15-C5= 4.18 O11-H12-H15-O6= -0.05 H15-H12-O11-C7= 12.37 H15-H12-O11-H10= 20.21 H15-C1-C2-H13= 122.9 H15-C1-H13-C3=-111.88 H15-C2-H13-C3= 144.54 H15-H13-C3-N4= -48.9 H13-C2-H15-C5=-111.91 H15-C5-C3-H13= 48.51 H13-H15-C5-N4= -48.92 H13-C2-H15-O6=-108.83 O6-H15-H13-C3= 48.53 H13-H15-O6-N4= -36.56 H13-H15-C5-O6= 155.84 H15-H13-C3-C7= -72.33 H13-H15-C5-C7= -72.86 H13-H15-O6-C7= -46.3 H13-H15-C5-H8= -59.13 H13-H15-O6-H8= -32.28 H13-H15-C5-H9=-105.14 H13-H15-O6-H9= -67.57 H15-H13-C3-H10=-116.13 H15-C1-H13-O11=-108.73 H15-C2-H13-O11= 163.96 H15-H13-C3-O11= 155.7 H15-H13-O11-N4= -36.62 O11-H13-H15-C5= 48.61 O11-H13-H15-O6= 58.32 H15-H13-O11-C7= -46.27 H15-H13-O11-H10= -54.11 H15-C1-H13-H12= -39.79 H15-C2-H13-H12= -98.56 H15-H12-H13-C3= 88.89 H13-H12-H15-C5= -65.75 H13-H12-H15-O6= -69.98 H15-H12-H13-O11= 114.14 H15-C1-H14-C2=-126.42 H14-H15-C2-C3= 102.35 H14-H15-C2-N4= 87.88 H15-C1-H14-C5= 117. H14-H15-C5-C2= -73.32 H14-H15-C5-C3= -90.48 H14-H15-C5-N4=-105.65 H15-C1-H14-O6= 97.64 H14-H15-O6-N4= -84.66 H14-H15-C5-O6= 99.11 H14-H15-C5-C7=-129.59 H14-H15-O6-C7= -94.4 H14-H15-C5-H8=-115.87 H14-H15-O6-H8= -80.38 H14-H15-C5-H9=-161.87 H14-H15-O6-H9=-115.67 H14-H15-C2-O11= 116.81 H15-C1-H14-H12= -98.56 H14-H15-C2-H12=-148.61 H14-H15-H12-C3= 65.74 H14-H15-H12-O11= 69.93 H15-C1-H14-H13=-126.42 H14-H15-C2-H13= -39.8 H15-H14-H13-C3= -65.74 H13-H14-H15-C5= 88.82 H13-H14-H15-O6= 113.99 H15-H14-H13-O11= -69.93H15-H14-H13-H12= 0. Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 C 0.000000 2 C 1.517085 0.000000 3 C 2.411466 1.517870 0.000000 4 N 2.346723 2.348815 1.385699 0.000000 5 C 1.517388 2.417305 2.324242 1.390209 0.000000 6 O 2.440302 3.586908 3.463637 2.295740 1.197770 7 C 3.748159 3.745678 2.487165 1.447508 2.500260 8 H 4.076581 4.202185 3.011956 1.908886 2.741866 9 H 4.076581 4.202185 3.011956 1.908886 2.741866 10 H 4.284890 4.045151 2.627168 1.938390 3.162399 11 O 3.584513 2.447288 1.198431 2.282473 3.459918 12 H 2.170176 1.063767 2.114663 3.061132 3.156568 13 H 2.170176 1.063767 2.114663 3.061132 3.156568 14 H 1.063975 2.170858 3.151888 3.058983 2.111672 15 H 1.063975 2.170858 3.151888 3.058983 2.111672 6 7 8 9 10 6 O 0.000000 7 C 2.883000 0.000000 8 H 2.913909 0.739245 0.000000 9 H 2.913909 0.739245 1.101648 0.000000 10 H 3.629551 0.751984 1.142751 1.142751 0.000000 11 O 4.538479 2.846349 3.381094 3.381094 2.651122 12 H 4.282640 4.385379 4.942095 4.747104 4.622432 13 H 4.282640 4.385379 4.747104 4.942095 4.622432 14 H 2.755986 4.388948 4.573896 4.775918 4.947230 15 H 2.755986 4.388948 4.775918 4.573896 4.947230 11 12 13 14 15 11 O 0.000000 12 H 2.768815 0.000000 13 H 2.768815 1.714979 0.000000 14 H 4.282079 2.916670 2.359343 0.000000 15 H 4.282079 2.359343 2.916670 1.714578 0.000000 Interatomic angles: C1-C2-C3=105.2282 C2-C1-N4= 71.2248 C1-N4-C3= 75.6482 C2-C3-N4=107.8987 C2-C1-C5=105.616 C1-C5-C3= 74.4628 C2-C3-C5= 74.693 C1-C5-N4=107.5469 C2-N4-C5= 75.7618 C3-N4-C5=113.7101 C2-C1-O6=128.5001 C3-C1-O6= 91.1029 C1-N4-O6= 63.4126 C2-N4-O6=101.1124 C3-N4-O6=139.0608 C1-C5-O6=127.602 C2-C5-O6=164.7896 C3-C5-O6=157.9353 N4-C5-O6=124.8511 C1-C3-C7= 99.8281 C2-C3-C7=137.2027 C1-N4-C7=161.5956 C2-N4-C7=160.7046 C3-N4-C7=122.7562 C1-C5-C7=136.4013 C2-C5-C7= 99.2136 C5-C3-C7= 62.5097 C5-N4-C7=123.5336 C1-O6-C7= 89.112 C3-C7-O6= 79.9569 O6-N4-C7= 98.183 O6-C5-C7= 95.9968 C1-C3-H8= 96.8456 C2-C3-H8=133.4014 C1-N4-H8=146.4602 C2-N4-H8=161.3742 C3-N4-H8=131.535 C1-C5-H8=144.7856 C2-C5-H8=108.9154 C3-C5-H8= 72.4274 C5-N4-H8=111.4547 C1-O6-H8= 98.7872 C3-H8-O6= 71.5128 O6-N4-H8= 87.2311 O6-C5-H8= 85.9699 C3-C7-H8=129.5077 N4-C7-H8=117.9198 C5-C7-H8=101.2322 O6-C7-H8= 85.0566 C1-C3-H9= 96.8456 C2-C3-H9=133.4014 C1-N4-H9=146.4602 C2-N4-H9=161.3742 C3-N4-H9=131.535 C1-C5-H9=144.7856 C2-C5-H9=108.9154 C3-C5-H9= 72.4274 C5-N4-H9=111.4547 C1-O6-H9= 98.7872 C3-H9-O6= 71.5128 O6-N4-H9= 87.2311 O6-C5-H9= 85.9699 C3-C7-H9=129.5077 N4-C7-H9=117.9198 C5-C7-H9=101.2322 O6-C7-H9= 85.0566 C3-H8-H9= 79.4625 N4-H8-H9= 73.2284 C5-H8-H9= 78.4108 O6-H8-H9= 79.1037 H8-C7-H9= 96.3383 C1-C3-H10=116.4469 C2-C3-H10=153.8214 C1-N4-H10=178.8239 C2-N4-H10=141.1241 C3-N4-H10=103.1757 C5-C3-H10= 79.1284 C5-N4-H10=143.1142 O6-N4-H10=117.7635 C3-C7-H10= 92.3065 N4-C7-H10=120.2463 C5-C7-H10=147.8583 O6-C7-H10=172.2634 C3-H10-H8= 98.2731 N4-H8-H10= 74.1389 C5-H8-H10=100.8263 O6-H8-H10=120.4682 H8-C7-H10=100.0447 C3-H10-H9= 98.2731 N4-H9-H10= 74.1389 C5-H9-H10=100.8263 O6-H9-H10=120.4682 H9-C7-H10=100.0447 H9-H8-H10= 61.1828 C1-C2-O11=127.8668 C1-C3-O11=165.5586 C2-C3-O11=128.1841 C1-N4-O11=101.4791 C2-N4-O11= 63.7793 N4-C3-O11=123.9172 C5-C2-O11= 90.6705 C5-C3-O11=157.123 C5-N4-O11=139.5411 O6-N4-O11=164.8917 C2-O11-C7= 89.7499 C7-C3-O11= 94.6133 C7-N4-O11= 96.9253 C5-C7-O11= 80.366 O6-C7-O11=104.7712 H8-C3-O11= 97.351 H8-N4-O11=107.2102 H8-C7-O11=131.4111 H9-C3-O11= 97.351 H9-N4-O11=107.2102 H9-C7-O11=131.4111 C2-O11-H10=104.9411 H10-C3-O11= 77.9945 H10-N4-O11= 77.3448 C7-H10-O11= 97.3165 H8-H10-O11=120.7441 H9-H10-O11=120.7441 C1-C2-H12=113.2968 C1-H12-C3= 68.4839 C3-C2-H12=108.717 N4-C1-H12= 85.2342 N4-C2-H12=123.0046 N4-C3-H12=120.5466 C5-C1-H12=116.6277 C5-C2-H12=125.5337 C5-C3-H12= 90.5247 O6-C1-H12=136.4471 C7-C3-H12=144.5944 H8-C3-H12=148.666 H9-C3-H12=134.8972 H10-C3-H12=154.0757 C1-H12-O11= 92.2544 O11-C2-H12= 96.0141 O11-C3-H12=110.2981 N4-O11-H12= 73.8982 C7-O11-H12=102.6936 H10-O11-H12=117.031 C1-C2-H13=113.2968 C1-H13-C3= 68.4839 C3-C2-H13=108.717 N4-C1-H13= 85.2342 N4-C2-H13=123.0046 N4-C3-H13=120.5466 C5-C1-H13=116.6277 C5-C2-H13=125.5337 C5-C3-H13= 90.5247 O6-C1-H13=136.4471 C7-C3-H13=144.5944 H8-C3-H13=134.8972 H9-C3-H13=148.666 H10-C3-H13=154.0757 C1-H13-O11= 92.2544 O11-C2-H13= 96.0141 O11-C3-H13=110.2981 N4-O11-H13= 73.8982 C7-O11-H13=102.6936 H10-O11-H13=117.031 C1-H12-H13= 66.7263 H12-C2-H13=107.4309 C3-H12-H13= 66.0777 O11-H13-H12= 71.9591 C2-C1-H14=113.3407 C3-C1-H14=125.6004 C3-C2-H14=116.2799 N4-C1-H14=122.9789 N4-C2-H14= 85.0937 C5-C1-H14=108.5018 C2-H14-C5= 68.7132 C3-C5-H14= 90.4269 N4-C5-H14=120.3372 O6-C1-H14= 95.6179 C2-H14-O6= 92.672 N4-O6-H14= 73.9031 O6-C5-H14=109.6569 C7-C5-H14=144.0889 C7-O6-H14=102.191 H8-C5-H14=140.5642 H8-O6-H14=107.5166 H9-C5-H14=159.3014 H9-O6-H14=114.7453 O11-C2-H14=135.9307 H12-C1-H14=125.2498 H12-C2-H14=125.2067 C3-H12-H14= 75.712 C5-H14-H12= 75.8936 O6-H14-H12= 98.0041 O11-H12-H14= 97.6958 H13-C1-H14= 86.5835 H13-C2-H14= 86.5526 C3-H13-H14= 89.4034 C5-H14-H13= 89.645 O6-H14-H13=113.4686 O11-H13-H14=112.9924 H12-H13-H14= 89.9951 C2-C1-H15=113.3407 C3-C1-H15=125.6004 C3-C2-H15=116.2799 N4-C1-H15=122.9789 N4-C2-H15= 85.0937 C5-C1-H15=108.5018 C2-H15-C5= 68.7132 C3-C5-H15= 90.4269 N4-C5-H15=120.3372 O6-C1-H15= 95.6179 C2-H15-O6= 92.672 N4-O6-H15= 73.9031 O6-C5-H15=109.6569 C7-C5-H15=144.0889 C7-O6-H15=102.191 H8-C5-H15=159.3014 H8-O6-H15=114.7453 H9-C5-H15=140.5642 H9-O6-H15=107.5166 O11-C2-H15=135.9307 H12-C1-H15= 86.5835 H12-C2-H15= 86.5526 C3-H12-H15= 89.4034 C5-H15-H12= 89.645 O6-H15-H12=113.4686 O11-H12-H15=112.9924 H13-C1-H15=125.2498 H13-C2-H15=125.2067 C3-H13-H15= 75.712 C5-H15-H13= 75.8936 O6-H15-H13= 98.0041 O11-H13-H15= 97.6958 H13-H12-H15= 89.9951 H14-C1-H15=107.3638 C2-H15-H14= 66.7398 C5-H15-H14= 66.0477 O6-H15-H14= 71.8766 H12-H15-H14= 90.0049 H13-H14-H15= 90.0049 Dihedral angles: N4-C3-C2-C1= 0. C5-C1-C2-C3= 0. N4-C5-C1-C2= 0. C3-N4-C5-C1= 0. C5-N4-C3-C2= 0. O6-C1-C2-C3= 0. O6-N4-C1-C2= 180. O6-N4-C3-C1= 0. O6-N4-C3-C2= 0. O6-C5-C1-C2= 180. O6-C5-C3-C1= 180. O6-C5-C3-C2= 180. O6-C5-N4-C1= 180. O6-C5-N4-C2= 180. O6-C5-N4-C3= 180. C7-C3-C2-C1= 0. C7-N4-C1-C2= 180. C7-N4-C3-C1= 180. C7-N4-C3-C2= 180. C7-C5-C1-C2= 0. C7-C3-C5-C1= 180. C7-C3-C5-C2= 180. C7-N4-C5-C1= 180. C7-N4-C5-C2= 180. C7-N4-C5-C3= 180. C7-O6-C1-C2= 0. C7-C3-C1-O6= 0. O6-C7-C3-C2= 0. C7-N4-O6-C1= 180. C7-C5-O6-C1= 180. C7-C3-C5-O6= 0. C7-N4-C5-O6= 0. H8-C3-C2-C1= -14.58 H8-N4-C1-C2= 148.52 H8-N4-C3-C1=-157.33 H8-N4-C3-C2=-157.33 H8-C5-C1-C2= 20.39 H8-C5-C3-C1=-167.84 H8-C5-C3-C2=-167.84 H8-N4-C5-C1= 161.94 H8-N4-C5-C2= 161.94 H8-N4-C5-C3= 161.94 H8-O6-C1-C2= 11.03 H8-O6-C1-C3= 11.03 O6-H8-C3-C2= 18.21 H8-N4-O6-C1= 163.21 H8-C5-O6-C1= 168.38 H8-N4-C5-O6= -18.06 H8-C7-C3-C1= -74.96 H8-C7-C3-C2= -74.96 H8-C7-N4-C1= -57.49 H8-C7-N4-C2= 122.51 H8-C7-N4-C3= 122.51 H8-C7-C5-C1= 130.57 H8-C7-C5-C2= 130.57 H8-C7-C3-C5= -74.96 H8-C7-N4-C5= -57.49 H8-C7-O6-C1= 131.59 H8-C7-N4-O6= -57.49 H8-C7-C5-O6= -49.43 H9-C3-C2-C1= 14.58 H9-N4-C1-C2=-148.52 H9-N4-C3-C1= 157.33 H9-N4-C3-C2= 157.33 H9-C5-C1-C2= -20.39 H9-C5-C3-C1= 167.84 H9-C5-C3-C2= 167.84 H9-N4-C5-C1=-161.94 H9-N4-C5-C2=-161.94 H9-N4-C5-C3=-161.94 H9-O6-C1-C2= -11.03 H9-O6-C1-C3= -11.03 O6-H9-C3-C2= -18.21 H9-N4-O6-C1=-163.21 H9-C5-O6-C1=-168.38 H9-N4-C5-O6= 18.06 H9-C7-C3-C1= 74.96 H9-C7-C3-C2= 74.96 H9-C7-N4-C1= 57.49 H9-C7-N4-C2=-122.51 H9-C7-N4-C3=-122.51 H9-C7-C5-C1=-130.57 H9-C7-C5-C2=-130.57 H9-C7-C3-C5= 74.96 H9-C7-N4-C5= 57.49 H9-C7-O6-C1=-131.59 H9-C7-N4-O6= 57.49 H9-C7-C5-O6= 49.43 H9-H8-C3-C1= 91.28 H9-H8-C3-C2= 100.13 H9-H8-N4-C1= 117.04 H9-H8-N4-C2=-153.41 H9-H8-N4-C3=-105.48 H9-H8-C5-C1=-106.89 H9-H8-C5-C2= -94.03 H9-H8-C5-C3= -86.28 H9-H8-N4-C5= 96.8 H9-H8-O6-C1= -91.71 H9-H8-N4-O6= 89.16 H9-H8-C5-O6= 89.17 H9-C7-H8-C3=-157.11 H9-C7-H8-N4=-126.3 H9-C7-H8-C5=-102.82 H9-C7-H8-O6= -84.45 H10-C3-C2-C1= 0. H10-N4-C1-C2= 0. H10-N4-C3-C1= 180. H10-N4-C3-C2= 180. H10-C3-C5-C1= 180. H10-C3-C5-C2= 180. H10-N4-C5-C1= 180. H10-N4-C5-C2= 180. H10-N4-C5-C3= 180. H10-C3-C1-O6= 0. H10-N4-O6-C1= 180. H10-C3-C5-O6= 0. H10-N4-C5-O6= 0. H10-C7-C3-C1= 180. H10-C7-C3-C2= 180. H10-C7-N4-C1= 180. H10-C7-N4-C2= 0. H10-C7-N4-C3= 0. H10-C7-C5-C1= 0. H10-C7-C5-C2= 0. H10-C7-C3-C5= 180. H10-C7-N4-C5= 180. H10-C7-O6-C1= 0. H10-C7-N4-O6= 180. H10-C7-C5-O6= 180. H8-H10-C3-C1= -29.15 H8-H10-C3-C2= -29.15 H10-H8-N4-C1=-178.92 H10-H8-N4-C2= -89.36 H10-H8-N4-C3= -41.44 H10-H8-C5-C1= -49.59 H10-H8-C5-C2= -36.73 H8-H10-C3-C5= -29.15 H10-H8-N4-C5= 160.84 H10-H8-O6-C1= -44.76 O6-H8-H10-C3= 39.62 H10-H8-N4-O6= 153.21 H10-H8-C5-O6= 146.48 H10-C7-H8-C3= 101.48 H10-C7-H8-N4= 132.28 H10-C7-H8-C5= 155.77 H10-C7-H8-O6= 174.13 H9-H10-C3-C1= 29.15 H9-H10-C3-C2= 29.15 H10-H9-N4-C1= 178.92 H10-H9-N4-C2= 89.36 H10-H9-N4-C3= 41.44 H10-H9-C5-C1= 49.59 H10-H9-C5-C2= 36.73 H9-H10-C3-C5= 29.15 H10-H9-N4-C5=-160.84 H10-H9-O6-C1= 44.76 O6-H9-H10-C3= -39.62 H10-H9-N4-O6=-153.21 H10-H9-C5-O6=-146.48 H10-C7-H9-C3=-101.48 H10-C7-H9-N4=-132.28 H10-C7-H9-C5=-155.77 H10-C7-H9-O6=-174.13 H9-H8-H10-C3= 94.59 H10-H8-H9-N4= -80.79 H10-H8-H9-C5=-109.37 H10-H8-H9-O6=-134.05 H10-C7-H9-H8= 101.41 O11-C3-C2-C1= 180. O11-N4-C1-C2= 0. O11-C3-N4-C1= 180. O11-C3-N4-C2= 180. O11-C2-C1-C5= 0. O11-C3-C5-C1= 180. O11-C3-C5-C2= 180. O11-N4-C5-C1= 0. O11-N4-C5-C2= 0. O11-C3-N4-C5= 180. O11-C2-C1-O6= 0. O11-C3-C1-O6= 180. O11-N4-O6-C1= 0. O11-C3-N4-O6= 180. O11-C2-C5-O6= 180. O11-C3-C5-O6= 0. O11-N4-C5-O6= 180. C7-O11-C2-C1= 0. O11-C3-N4-C7= 0. O11-C7-C5-C1= 0. O11-C2-C5-C7= 0. O11-C3-C7-C5= 180. O11-N4-C7-C5= 180. O11-C7-O6-C1= 0. O6-C7-O11-C2= 0. O11-C3-C7-O6= 180. O11-N4-C7-O6= 180. O11-C7-C5-O6= 180. O11-C3-N4-H8= 22.67 O11-C2-C5-H8= 12.26 O11-C3-C5-H8= 12.16 O11-N4-H8-C5= 167.84 O11-C3-H8-O6=-173.3 O11-N4-H8-O6= 175.48 H8-C7-O11-C2= -96.53 O11-C3-C7-H8= 105.04 O11-N4-C7-H8= 122.51 O11-C7-H8-C5= 87. O11-C7-H8-O6= 105.36 O11-C3-N4-H9= -22.67 O11-C2-C5-H9= -12.26 O11-C3-C5-H9= -12.16 O11-N4-H9-C5=-167.84 O11-C3-H9-O6= 173.3 O11-N4-H9-O6=-175.48 H9-C7-O11-C2= 96.53 O11-C3-C7-H9=-105.04 O11-N4-C7-H9=-122.51 O11-C7-H9-C5= -87. O11-C7-H9-O6=-105.36 O11-C3-H8-H9= -91.38 O11-N4-H8-H9= -95.36 O11-C7-H9-H8= 170.18 H10-O11-C2-C1= 0. O11-C3-N4-H10= 0. H10-O11-C2-C5= 0. C7-H10-O11-C2= 0. O11-C3-C7-H10= 0. O11-N4-C7-H10= 0. O11-H10-C7-C5= 0. O11-H10-C7-O6= 0. H8-H10-O11-C2= -34.11 O11-C3-H10-H8= 150.85 O11-N4-H8-H10= -31.32 O11-H10-H8-C5= 38.9 O11-H10-H8-O6= 54.13 O11-H10-C7-H8=-130.82 H9-H10-O11-C2= 34.11 O11-C3-H10-H9=-150.85 O11-N4-H9-H10= 31.32 O11-H10-H9-C5= -38.9 O11-H10-H9-O6= -54.13 O11-H10-C7-H9= 130.82 O11-H10-H8-H9= 109.1 H12-C2-C3-C1=-121.67 H12-C2-C1-N4= 118.64 N4-C3-H12-C1= 32.02 H12-C2-C3-N4=-121.67 H12-C2-C1-C5= 118.64 C5-C1-H12-C3= -30.21 H12-C2-C3-C5=-121.67 H12-C1-C5-N4= 26.23 H12-C2-N4-C5=-106.01 H12-C3-N4-C5= -28.09 H12-C2-C1-O6= 118.64 O6-C1-H12-C3= -44.65 H12-C1-N4-O6=-156.64 H12-C2-N4-O6=-106.01 H12-C3-N4-O6= -28.09 H12-C1-C5-O6=-153.77 H12-C2-C5-O6= -82.12 H12-C3-C5-O6= 156.08 C7-C3-H12-C1= 55.46 H12-C2-C3-C7=-121.67 H12-C1-N4-C7=-156.64 H12-C2-N4-C7= 73.99 H12-C3-N4-C7= 151.91 H12-C1-C5-C7= 26.23 H12-C2-C5-C7= 97.88 H12-C3-C7-C5= -44.42 H12-C1-O6-C7= 34.99 H12-C3-C7-O6= -44.42 H8-C3-H12-C1= 36.96 H12-C2-C3-H8=-136.25 H12-C1-N4-H8= 171.88 H12-C2-N4-H8= 138.61 H12-C3-N4-H8= 174.59 H12-C1-C5-H8= 46.62 H12-C2-C5-H8= 110.14 H12-C3-C5-H8= 168.24 H12-C1-O6-H8= 46.02 H12-C3-H8-O6= -21.1 H12-C3-C7-H8=-119.38 H9-C3-H12-C1= 63.27 H12-C2-C3-H9=-107.09 H12-C1-N4-H9=-125.16 H12-C2-N4-H9= 9.37 H12-C3-N4-H9= 129.24 H12-C1-C5-H9= 5.84 H12-C2-C5-H9= 85.62 H12-C3-C5-H9= 143.91 H12-C1-O6-H9= 23.96 H12-C3-H9-O6= -58.22 H12-C3-C7-H9= 30.54 H12-C3-H8-H9= 60.82 H10-C3-H12-C1= 82.71 H12-C2-C3-H10=-121.67 H12-C1-N4-H10= 23.36 H12-C2-N4-H10= 73.99 H12-C3-N4-H10= 151.91 H12-C3-C7-H10= 135.58 H12-C3-H10-H8= -97.2 H12-C3-H10-H9= -38.9 O11-C3-H12-C1=-172.6 H12-C2-C3-O11= 58.33 H12-C1-N4-O11= 23.36 H12-C2-N4-O11= 73.99 H12-C3-O11-N4=-154.38 O11-H12-C1-C5= -33.21 H12-O11-N4-C5= -18.8 O11-H12-C1-O6= -47.65 H12-O11-N4-O6= -18.8 C7-O11-H12-C1= 29.59 H12-C2-O11-C7=-125.85 H12-C3-O11-C7=-154.38 H12-O11-N4-C7= 161.2 H12-O11-C7-C5= -18.51 H12-O11-C7-O6= -18.51 H12-O11-N4-H8= 178.78 H12-O11-C7-H8=-115.04 H12-O11-N4-H9= 143.61 H12-O11-C7-H9= 78.02 H10-O11-H12-C1= 34.95 H12-C2-O11-H10=-125.85 H12-C3-O11-H10=-154.38 H12-O11-N4-H10= 161.2 H12-O11-H10-C7= -20.35 H12-O11-H10-H8= -54.46 H12-O11-H10-H9= 13.77 H13-C2-C3-C1= 121.67 H13-C2-C1-N4=-118.64 N4-C3-H13-C1= -32.02 H13-C2-C3-N4= 121.67 H13-C2-C1-C5=-118.64 C5-C1-H13-C3= 30.21 H13-C2-C3-C5= 121.67 H13-C1-C5-N4= -26.23 H13-C2-N4-C5= 106.01 H13-C3-N4-C5= 28.09 H13-C2-C1-O6=-118.64 O6-C1-H13-C3= 44.65 H13-C1-N4-O6= 156.64 H13-C2-N4-O6= 106.01 H13-C3-N4-O6= 28.09 H13-C1-C5-O6= 153.77 H13-C2-C5-O6= 82.12 H13-C3-C5-O6=-156.08 C7-C3-H13-C1= -55.46 H13-C2-C3-C7= 121.67 H13-C1-N4-C7= 156.64 H13-C2-N4-C7= -73.99 H13-C3-N4-C7=-151.91 H13-C1-C5-C7= -26.23 H13-C2-C5-C7= -97.88 H13-C3-C7-C5= 44.42 H13-C1-O6-C7= -34.99 H13-C3-C7-O6= 44.42 H8-C3-H13-C1= -63.27 H13-C2-C3-H8= 107.09 H13-C1-N4-H8= 125.16 H13-C2-N4-H8= -9.37 H13-C3-N4-H8=-129.24 H13-C1-C5-H8= -5.84 H13-C2-C5-H8= -85.62 H13-C3-C5-H8=-143.91 H13-C1-O6-H8= -23.96 H13-C3-H8-O6= 58.22 H13-C3-C7-H8= -30.54 H9-C3-H13-C1= -36.96 H13-C2-C3-H9= 136.25 H13-C1-N4-H9=-171.88 H13-C2-N4-H9=-138.61 H13-C3-N4-H9=-174.59 H13-C1-C5-H9= -46.62 H13-C2-C5-H9=-110.14 H13-C3-C5-H9=-168.24 H13-C1-O6-H9= -46.02 H13-C3-H9-O6= 21.1 H13-C3-C7-H9= 119.38 H13-C3-H8-H9= 140.14 H10-C3-H13-C1= -82.71 H13-C2-C3-H10= 121.67 H13-C1-N4-H10= -23.36 H13-C2-N4-H10= -73.99 H13-C3-N4-H10=-151.91 H13-C3-C7-H10=-135.58 H13-C3-H10-H8= 38.9 H13-C3-H10-H9= 97.2 O11-C3-H13-C1= 172.6 H13-C2-C3-O11= -58.33 H13-C1-N4-O11= -23.36 H13-C2-N4-O11= -73.99 H13-C3-O11-N4= 154.38 O11-H13-C1-C5= 33.21 H13-O11-N4-C5= 18.8 O11-H13-C1-O6= 47.65 H13-O11-N4-O6= 18.8 C7-O11-H13-C1= -29.59 H13-C2-O11-C7= 125.85 H13-C3-O11-C7= 154.38 H13-O11-N4-C7=-161.2 H13-O11-C7-C5= 18.51 H13-O11-C7-O6= 18.51 H13-O11-N4-H8=-143.61 H13-O11-C7-H8= -78.02 H13-O11-N4-H9=-178.78 H13-O11-C7-H9= 115.04 H10-O11-H13-C1= -34.95 H13-C2-O11-H10= 125.85 H13-C3-O11-H10= 154.38 H13-O11-N4-H10=-161.2 H13-O11-H10-C7= 20.35 H13-O11-H10-H8= -13.77 H13-O11-H10-H9= 54.46 H13-C2-H12-C1=-125.91 H13-H12-C3-C1= 73.16 H13-C2-H12-C3= 117.48 H13-H12-C1-N4= -87.94 H13-H12-C3-N4= 105.18 H13-H12-C1-C5=-102.45 H13-H12-C3-C5= 90.23 H13-H12-C1-O6=-116.9 H13-H12-C3-C7= 128.61 H13-H12-C3-H8= 110.11 H13-H12-C3-H9= 136.42 H13-H12-C3-H10= 155.86 O11-H13-H12-C1= 100.67 H13-C2-H12-O11= 98.25 H13-H12-C3-O11= -99.44 H12-H13-O11-N4= -84.6 H12-H13-O11-C7= -94.21 H12-H13-O11-H10= -99.57 H14-C1-C2-C3= 118.65 H14-C1-N4-C2=-106.16 H14-C1-N4-C3=-106.16 H14-C2-C3-N4= 26.13 H14-C1-C5-C2=-121.83 H14-C1-C5-C3=-121.83 C5-H14-C2-C3= -30.12 H14-C1-C5-N4=-121.83 N4-C5-H14-C2= 31.97 H14-C5-N4-C3= -28.06 O6-H14-C2-C3= -33.29 H14-C1-N4-O6= 73.84 H14-C2-N4-O6= 23.35 H14-O6-N4-C3= -18.89 H14-C1-C5-O6= 58.17 O6-C5-H14-C2=-172.23 H14-C5-O6-N4=-154.46 H14-C1-C3-C7= 97.71 H14-C2-C3-C7= 26.13 H14-C1-N4-C7= 73.84 H14-C2-N4-C7=-156.65 H14-C1-C5-C7=-121.83 C7-C5-H14-C2= 54.74 H14-C5-C3-C7= 156.05 H14-C5-N4-C7= 151.94 H14-C1-O6-C7=-125.94 C7-O6-H14-C2= 29.6 H14-O6-C7-C3= -18.56 H14-O6-N4-C7= 161.11 H14-C5-C7-O6= 136.2 H14-C1-C3-H8= 87.1 H14-C2-C3-H8= 11.55 H14-C1-N4-H8= 42.36 H14-C2-N4-H8= -92.03 H14-C1-C5-H8=-101.44 H8-C5-H14-C2= 79.3 H14-C5-H8-C3= -68.11 H14-C5-N4-H8= 133.88 H14-C1-O6-H8=-114.91 H8-O6-H14-C2= 43.72 H14-O6-H8-C3= -30.72 H14-O6-N4-H8= 144.32 H14-C5-H8-O6= 116.44 H14-C5-C7-H8= 86.76 H14-O6-C7-H8= 113.03 H14-C1-C3-H9= 108.33 H14-C2-C3-H9= 40.71 H14-C1-N4-H9= 105.33 H14-C2-N4-H9= 138.73 H14-C1-C5-H9=-142.21 H9-C5-H14-C2= 50.53 H14-C5-H9-C3= -35.31 H14-C5-N4-H9= 170. H14-C1-O6-H9=-136.97 H9-O6-H14-C2= 21.64 H14-O6-H9-C3= -7.49 H14-O6-N4-H9= 177.9 H14-C5-H9-O6= 140.14 H14-C5-C7-H9=-174.37 H14-O6-C7-H9=-150.15 H14-C5-H8-H9=-154.39 H14-O6-H8-H9=-113.14 H14-C1-C3-H10= 97.71 H14-C2-C3-H10= 26.13 H14-C1-N4-H10=-106.16 H14-C2-N4-H10=-156.65 H14-C5-C3-H10= 156.05 H14-C5-N4-H10= 151.94 H14-O6-N4-H10= 161.11 H14-C5-C7-H10= -43.8 H14-O6-C7-H10= -18.56 H14-C5-H8-H10= -97.09 H14-O6-H8-H10= -66.2 H14-C5-H9-H10= -6.34 H14-O6-H9-H10= 27.98 H14-C1-C2-O11= 118.65 H14-C1-C3-O11= -82.29 H14-C2-C3-O11=-153.87 H14-C1-N4-O11=-106.16 H14-C2-N4-O11=-156.65 O11-C2-H14-C5= -44.23 H14-C5-C3-O11= 156.05 H14-C5-N4-O11= -28.06 O11-C2-H14-O6= -47.4 H14-O6-N4-O11= -18.89 H14-C2-O11-C7= 34.6 H14-C5-C7-O11= -43.8 H14-O6-C7-O11= -18.56 H14-C2-O11-H10= 34.6 H14-C1-C2-H12=-122.71 H14-C1-H12-C3= 111.89 H14-C2-H12-C3=-144.21 H14-H12-C3-N4= 48.59 H12-C2-H14-C5= 111.73 H14-C5-C3-H12= -47.88 H12-H14-C5-N4= 48.55 H12-C2-H14-O6= 108.56 O6-H14-H12-C3= -48.78 H12-H14-O6-N4= 36.7 H12-H14-C5-O6=-155.65 H14-H12-C3-C7= 72.03 H12-H14-C5-C7= 71.32 H12-H14-O6-C7= 46.18 H14-H12-C3-H8= 53.53 H12-H14-C5-H8= 95.88 H12-H14-O6-H8= 60.3 H14-H12-C3-H9= 79.84 H12-H14-C5-H9= 67.11 H12-H14-O6-H9= 38.21 H14-H12-C3-H10= 99.28 H14-C1-H12-O11= 108.89 H14-C2-H12-O11=-163.45 H14-H12-C3-O11=-156.03 H14-H12-O11-N4= 36.51 O11-H12-H14-C5= -48.55 O11-H12-H14-O6= -58.36 H14-H12-O11-C7= 46.12H14-H12-O11-H10= 51.48 H14-C1-C2-H13= 0.01 H14-C1-H13-C3= 139.21 H14-C2-H13-C3= 116.61 H14-H13-C3-N4= -14.92 H13-C2-H14-C5=-139.31 H14-C5-C3-H13= -0.03 H13-H14-C5-N4= 14.91 H13-C2-H14-O6=-142.49 O6-H14-H13-C3= 4.1 H13-H14-O6-N4= 2.74 H13-H14-C5-O6= 170.71 H14-H13-C3-C7= -38.36 H13-H14-C5-C7= 37.68 H13-H14-O6-C7= 12.22 H14-H13-C3-H8= -46.16 H13-H14-C5-H8= 62.24 H13-H14-O6-H8= 26.34 H14-H13-C3-H9= -19.86 H13-H14-C5-H9= 33.46 H13-H14-O6-H9= 4.26 H14-H13-C3-H10= -65.61 H14-C1-H13-O11= 142.21 H14-C2-H13-O11= 135.84 H14-H13-C3-O11=-170.3 H14-H13-O11-N4= -2.55 O11-H13-H14-C5= -4.29 O11-H13-H14-O6= -0.16 H14-H13-O11-C7= -12.16 H14-H13-O11-H10= -17.52 H14-C1-H12-H13= 39.64 H14-C2-H13-H12=-125.91 H14-H13-H12-C3= -89.35 H12-H13-H14-C5= 66.05 H12-H13-H14-O6= 70.18 H14-H13-H12-O11=-114.26 H15-C1-C2-C3=-118.65 H15-C1-N4-C2= 106.16 H15-C1-N4-C3= 106.16 H15-C2-C3-N4= -26.13 H15-C1-C5-C2= 121.83 H15-C1-C5-C3= 121.83 C5-H15-C2-C3= 30.12 H15-C1-C5-N4= 121.83 N4-C5-H15-C2= -31.97 H15-C5-N4-C3= 28.06 O6-H15-C2-C3= 33.29 H15-C1-N4-O6= -73.84 H15-C2-N4-O6= -23.35 H15-O6-N4-C3= 18.89 H15-C1-C5-O6= -58.17 O6-C5-H15-C2= 172.23 H15-C5-O6-N4= 154.46 H15-C1-C3-C7= -97.71 H15-C2-C3-C7= -26.13 H15-C1-N4-C7= -73.84 H15-C2-N4-C7= 156.65 H15-C1-C5-C7= 121.83 C7-C5-H15-C2= -54.74 H15-C5-C3-C7=-156.05 H15-C5-N4-C7=-151.94 H15-C1-O6-C7= 125.94 C7-O6-H15-C2= -29.6 H15-O6-C7-C3= 18.56 H15-O6-N4-C7=-161.11 H15-C5-C7-O6=-136.2 H15-C1-C3-H8=-108.33 H15-C2-C3-H8= -40.71 H15-C1-N4-H8=-105.33 H15-C2-N4-H8=-138.73 H15-C1-C5-H8= 142.21 H8-C5-H15-C2= -50.53 H15-C5-H8-C3= 35.31 H15-C5-N4-H8=-170. H15-C1-O6-H8= 136.97 H8-O6-H15-C2= -21.64 H15-O6-H8-C3= 7.49 H15-O6-N4-H8=-177.9 H15-C5-H8-O6=-140.14 H15-C5-C7-H8= 174.37 H15-O6-C7-H8= 150.15 H15-C1-C3-H9= -87.1 H15-C2-C3-H9= -11.55 H15-C1-N4-H9= -42.36 H15-C2-N4-H9= 92.03 H15-C1-C5-H9= 101.44 H9-C5-H15-C2= -79.3 H15-C5-H9-C3= 68.11 H15-C5-N4-H9=-133.88 H15-C1-O6-H9= 114.91 H9-O6-H15-C2= -43.72 H15-O6-H9-C3= 30.72 H15-O6-N4-H9=-144.32 H15-C5-H9-O6=-116.44 H15-C5-C7-H9= -86.76 H15-O6-C7-H9=-113.03 H15-C5-H8-H9= -50.97 H15-O6-H8-H9= -74.93 H15-C1-C3-H10= -97.71 H15-C2-C3-H10= -26.13 H15-C1-N4-H10= 106.16 H15-C2-N4-H10= 156.65 H15-C5-C3-H10=-156.05 H15-C5-N4-H10=-151.94 H15-O6-N4-H10=-161.11 H15-C5-C7-H10= 43.8 H15-O6-C7-H10= 18.56 H15-C5-H8-H10= 6.34 H15-O6-H8-H10= -27.98 H15-C5-H9-H10= 97.09 H15-O6-H9-H10= 66.2 H15-C1-C2-O11=-118.65 H15-C1-C3-O11= 82.29 H15-C2-C3-O11= 153.87 H15-C1-N4-O11= 106.16 H15-C2-N4-O11= 156.65 O11-C2-H15-C5= 44.23 H15-C5-C3-O11=-156.05 H15-C5-N4-O11= 28.06 O11-C2-H15-O6= 47.4 H15-O6-N4-O11= 18.89 H15-C2-O11-C7= -34.6 H15-C5-C7-O11= 43.8 H15-O6-C7-O11= 18.56 H15-C2-O11-H10= -34.6 H15-C1-C2-H12= -0.01 H15-C1-H12-C3=-139.21 H15-C2-H12-C3=-116.61 H15-H12-C3-N4= 14.92 H12-C2-H15-C5= 139.31 H15-C5-C3-H12= 0.03 H12-H15-C5-N4= -14.91 H12-C2-H15-O6= 142.49 O6-H15-H12-C3= -4.1 H12-H15-O6-N4= -2.74 H12-H15-C5-O6=-170.71 H15-H12-C3-C7= 38.36 H12-H15-C5-C7= -37.68 H12-H15-O6-C7= -12.22 H15-H12-C3-H8= 19.86 H12-H15-C5-H8= -33.46 H12-H15-O6-H8= -4.26 H15-H12-C3-H9= 46.16 H12-H15-C5-H9= -62.24 H12-H15-O6-H9= -26.34 H15-H12-C3-H10= 65.61 H15-C1-H12-O11=-142.21 H15-C2-H12-O11=-135.84 H15-H12-C3-O11= 170.3 H15-H12-O11-N4= 2.55 O11-H12-H15-C5= 4.29 O11-H12-H15-O6= 0.16 H15-H12-O11-C7= 12.16H15-H12-O11-H10= 17.52 H15-C1-C2-H13= 122.71 H15-C1-H13-C3=-111.89 H15-C2-H13-C3= 144.21 H15-H13-C3-N4= -48.59 H13-C2-H15-C5=-111.73 H15-C5-C3-H13= 47.88 H13-H15-C5-N4= -48.55 H13-C2-H15-O6=-108.56 O6-H15-H13-C3= 48.78 H13-H15-O6-N4= -36.7 H13-H15-C5-O6= 155.65 H15-H13-C3-C7= -72.03 H13-H15-C5-C7= -71.32 H13-H15-O6-C7= -46.18 H15-H13-C3-H8= -79.84 H13-H15-C5-H8= -67.11 H13-H15-O6-H8= -38.21 H15-H13-C3-H9= -53.53 H13-H15-C5-H9= -95.88 H13-H15-O6-H9= -60.3 H15-H13-C3-H10= -99.28 H15-C1-H13-O11=-108.89 H15-C2-H13-O11= 163.45 H15-H13-C3-O11= 156.03 H15-H13-O11-N4= -36.51 O11-H13-H15-C5= 48.55 O11-H13-H15-O6= 58.36 H15-H13-O11-C7= -46.12 H15-H13-O11-H10= -51.48 H15-C1-H12-H13= 148.54 H15-C2-H13-H12= -98.3 H15-H12-H13-C3= 89.35 H13-H12-H15-C5= -66.05 H13-H12-H15-O6= -70.18 H15-H12-H13-O11= 114.26 H15-C1-H14-C2=-125.95 H14-H15-C2-C3= 102.25 H14-H15-C2-N4= 87.89 H15-C1-H14-C5= 117.08 H14-H15-C5-C2= -73.1 H14-H15-C5-C3= -90.19 H14-H15-C5-N4=-105.07 H15-C1-H14-O6= 97.69 H14-H15-O6-N4= -84.58 H14-H15-C5-O6= 99.13 H14-H15-C5-C7=-127.84 H14-H15-O6-C7= -94.05 H14-H15-C5-H8=-123.63 H14-H15-O6-H8= -86.09 H14-H15-C5-H9=-152.4 H14-H15-O6-H9=-108.17 H14-H15-C2-O11= 116.36 H15-C1-H14-H12= -98.31 H14-H15-C2-H12=-148.55 H14-H15-H12-C3= 66.08 H14-H15-H12-O11= 70.34 H15-C1-H14-H13=-125.95 H14-H15-C2-H13= -39.6 H15-H14-H13-C3= -66.08 H13-H14-H15-C5= 89.61 H13-H14-H15-O6= 114.77 H15-H14-H13-O11= -70.34H14-H15-H12-H13= 0. ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= -0.0447 Y= -1.6154 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= -0.0406 Y= -1.6262 Z= 0.0000 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 0.0715 Y= -1.6085 Z= 0.0000 ================================================== Magnetic-Field Properties Data Sources ================================================== Available properties: --------------------- - Nuclear quadrupole tensors ================================================== Nuclear Magnetic Resonance Spectroscopy ================================================== Nuclear quadrupole tensors -------------------------- Baa, Bbb, Bcc : eigenvalues V(a), V(b), V(c): eigenvectors ------------------------------------------------------------------------ Property at reference geometry ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.3946 1.895 0.676 0.632 0.0563 0.9984 0.0000 4 N(14) Bbb -0.2235 1.074 0.383 0.358 0.9984 -0.0563 0.0000 Bcc 0.6182 -2.969 -1.059 -0.990 -0.0000 -0.0000 1.0000 ------------------------------------------------------------------------ Temperature: 0K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.4009 1.926 0.687 0.642 0.0344 0.9994 -0.0000 4 N(14) Bbb -0.2217 1.065 0.380 0.355 0.9994 -0.0344 -0.0000 Bcc 0.6226 -2.990 -1.067 -0.997 0.0000 0.0000 1.0000 ------------------------------------------------------------------------ Temperature: 298K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI]: a.u MHz Gauss cm^-1 V(a) V(b) V(c) Baa -0.4008 1.925 0.687 0.642 -0.0627 0.9980 -0.0000 4 N(14) Bbb -0.2102 1.010 0.360 0.337 0.9980 0.0627 -0.0000 Bcc 0.6111 -2.935 -1.047 -0.979 -0.0000 0.0000 1.0000 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 3 8 10 148.337 -121.420 1.040 3 6 14 -10.258 17.780 1.447 4 28 28 84.694 -114.552 1.107 4 7 7 44.641 -119.245 8.878 16 19 23 -15.181 -24.103 1.507 20 35 38 14.022 -24.082 1.906 20 34 38 9.205 51.916 145.530 26 4 39 18.800 -31.585 2.340 27 5 29 -1.021 10.237 161.463 28 11 39 2.901 -37.003 1199.632 28 9 39 -33.504 -41.279 1.206 31 16 39 4.121 9.312 1.679 12 Active Fermi resonances over 12 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 1 1 26 26 67.71355 -60.642 2 2 3 3 14.09865 -79.380 7 7 28 28 40.05285 -29.491 8 8 10 10 47.52620 -12.322 14 14 29 29 71.19412 -11.821 25 25 2 2 98.42365 -86.024 25 25 27 27 31.02710 -86.412 27 27 3 3 81.49521 -85.997 27 27 2 2 67.39655 -92.763 28 28 9 9 40.47919 -22.098 38 38 39 39 70.17449 -13.143 11 Active 2-2 Darling-Dennison resonances over 11 (1-1) I J Freq. Diff. Darl. Denn. 7 11 76.67111 30.812 7 9 40.26602 18.091 9 11 36.40509 17.219 12 13 7.82141 -10.889 30 31 16.83361 -35.192 36 37 97.07963 42.218 37 39 69.58291 155.967 38 39 35.08725 -109.937 8 Active 1-1 Darling-Dennison resonances over 8 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.102004D-05 0.000000D+00 4 0.178984D-03 0.000000D+00 0.000000D+00 0.000000D+00 5 0.310937D-03 0.000000D+00 0.159101D-03 0.797395D-05 0.000000D+00 6 0.137652D-04 0.194552D-03 0.000000D+00 0.175344D-04 0.272257D-03 7 0.255604D-02 0.000000D+00 0.995172D-05 0.254994D-02 0.777798D-05 8 0.260560D-02 0.000000D+00 0.691797D-05 0.617086D-05 0.000000D+00 9 0.246485D-01 0.000000D+00 0.341305D-03 0.178730D-04 0.883864D-05 10 0.691785D-04 0.216581D-03 0.158669D-05 0.681379D-05 0.101574D-03 11 0.537639D-01 0.200029D-05 0.178090D-03 0.467987D-04 0.244304D-04 12 0.417728D-03 0.116168D-01 0.106276D-03 0.618094D-02 0.110645D-01 13 0.452095D-03 0.270850D-01 0.220274D-04 0.499230D-02 0.620872D-03 14 0.000000D+00 0.148984D-05 0.368919D-01 0.138942D-04 0.640960D-04 15 0.669576D-02 0.384836D-02 0.238205D-05 0.187206D-01 0.394876D-01 16 0.175914D-04 0.000000D+00 0.679735D-03 0.319518D-04 0.187570D-05 17 0.000000D+00 0.000000D+00 0.857331D-02 0.384365D-05 0.000000D+00 18 0.124309D-01 0.188691D-02 0.000000D+00 0.291930D-01 0.756845D-02 19 0.503973D-05 0.000000D+00 0.264315D-03 0.101997D-05 0.121567D-04 20 0.351008D-03 0.267422D-03 0.000000D+00 0.850003D-03 0.207864D-01 21 0.334036D-04 0.000000D+00 0.658309D-03 0.101172D-05 0.193341D-05 22 0.887617D-03 0.248700D-02 0.000000D+00 0.188594D-02 0.315753D-01 23 0.830249D-04 0.111343D-05 0.120074D-03 0.854369D-04 0.718110D-04 24 0.853057D-02 0.450485D-04 0.248207D-05 0.163939D-01 0.115573D-01 25 0.000000D+00 0.163671D-03 0.904368D-04 0.000000D+00 0.536842D-03 26 0.551248D-03 0.000000D+00 0.000000D+00 0.295667D-03 0.595871D-03 27 0.000000D+00 0.184608D-03 0.181931D-03 0.000000D+00 0.135108D-03 28 0.165132D+00 0.825694D-05 0.123839D-05 0.939263D-02 0.326652D-03 29 0.477199D-04 0.110790D+00 0.275822D-01 0.158954D-03 0.346037D-02 30 0.224716D-02 0.101599D+00 0.401132D-01 0.600798D-02 0.383504D-02 31 0.636016D-01 0.278234D-02 0.129427D-02 0.160378D+00 0.951541D-03 32 0.248652D-03 0.286830D-01 0.125531D+00 0.628794D-03 0.400722D-01 33 0.229922D-03 0.388015D-01 0.149666D+00 0.101239D-02 0.124627D-01 34 0.144280D-02 0.168595D+00 0.601268D-01 0.603940D-02 0.382579D-01 35 0.207428D-03 0.371898D-01 0.127784D+00 0.888659D-03 0.124618D+00 36 0.227774D-01 0.422517D-01 0.202044D-02 0.897523D-01 0.117913D-01 37 0.178867D-02 0.282988D-01 0.135552D-02 0.679596D-02 0.274071D-01 38 0.175869D-03 0.382778D+00 0.487177D+00 0.277578D-02 0.483642D-01 39 0.299299D+00 0.302594D-02 0.161244D-02 0.363528D+01 0.568473D-02 6 7 8 9 10 6 0.000000D+00 7 0.162254D-02 0.000000D+00 8 0.199764D-02 0.170042D-02 0.000000D+00 9 0.214322D-01 0.151674D-01 0.723374D-04 0.000000D+00 10 0.164646D-03 0.981869D-05 0.349592D-03 0.402243D-03 0.000000D+00 11 0.108345D-01 0.939330D-02 0.176071D-03 0.165112D-03 0.962741D-03 12 0.622400D-04 0.714993D-03 0.263950D-01 0.261624D-02 0.505447D-03 13 0.611610D-04 0.223711D-02 0.179674D-01 0.186042D-01 0.318467D-03 14 0.790866D-03 0.267818D-04 0.390784D-04 0.300538D-03 0.385808D-01 15 0.478789D-04 0.731958D-02 0.470506D-02 0.353526D-03 0.221944D-04 16 0.260693D-01 0.947944D-03 0.130899D-04 0.663713D-04 0.604378D-03 17 0.261131D-02 0.206462D-03 0.201407D-04 0.125388D-03 0.155720D-01 18 0.747984D-05 0.176249D-01 0.443271D-02 0.415618D-02 0.000000D+00 19 0.282150D-02 0.324699D-03 0.111815D-04 0.218735D-04 0.531663D-03 20 0.143705D-05 0.645755D-03 0.324460D-05 0.156570D-02 0.290335D-05 21 0.591849D-04 0.107921D-03 0.172360D-04 0.596739D-04 0.119251D-02 22 0.000000D+00 0.434892D-03 0.290535D-02 0.229320D-03 0.216133D-05 23 0.617675D-01 0.116461D-02 0.269529D-04 0.401581D-04 0.425635D-03 24 0.718241D-03 0.808488D-02 0.313529D-03 0.455053D-02 0.000000D+00 25 0.204535D-03 0.789304D-03 0.127292D+00 0.144162D-01 0.960379D-01 26 0.107420D-03 0.183899D+00 0.368983D-02 0.253000D-01 0.119774D-02 27 0.454009D-03 0.295816D-03 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0.475578D-01 0.130088D-03 0.501288D-03 37 0.434277D-01 0.228433D-02 0.110917D+00 0.155832D-01 0.687249D-01 38 0.228056D-01 0.560105D+00 0.139558D+00 0.154164D-02 0.195056D+00 39 0.184804D-02 0.482638D-02 0.226515D+00 0.406908D-02 0.181426D-01 21 22 23 24 25 21 0.000000D+00 22 0.212689D-01 0.000000D+00 23 0.253146D-03 0.105781D-01 0.000000D+00 24 0.442776D-01 0.462203D-04 0.144697D-01 0.000000D+00 25 0.166787D-02 0.512289D-02 0.178533D-03 0.104133D-03 0.000000D+00 26 0.646880D-04 0.201648D-02 0.555210D-04 0.194065D-01 0.000000D+00 27 0.799957D-03 0.591219D-02 0.230134D-03 0.167853D-03 0.000000D+00 28 0.129807D-05 0.137082D-02 0.230112D-03 0.140376D-01 0.000000D+00 29 0.149322D-02 0.354446D-02 0.282476D-03 0.270104D-04 0.365249D-01 30 0.329214D-04 0.767612D-02 0.596603D-04 0.160940D-02 0.767753D-05 31 0.603477D-03 0.589735D-04 0.259081D-03 0.695215D-02 0.177871D-04 32 0.183758D-02 0.398071D-03 0.862597D-05 0.517777D-03 0.170717D-02 33 0.449679D-05 0.320600D-02 0.957341D-03 0.154587D-03 0.000000D+00 34 0.324674D-02 0.429407D-02 0.397490D-02 0.148970D-02 0.148815D-02 35 0.253264D-02 0.156945D-01 0.375439D-02 0.207471D-02 0.706468D-02 36 0.650044D-03 0.406127D-01 0.443922D-02 0.299093D-01 0.000000D+00 37 0.204565D-01 0.204022D-01 0.305914D+00 0.753071D-01 0.000000D+00 38 0.192511D-01 0.197627D+00 0.852711D-02 0.380581D-02 0.169800D-02 39 0.644936D-02 0.373818D-02 0.347924D-02 0.243734D-01 0.164312D-03 26 27 28 29 30 26 0.000000D+00 27 0.000000D+00 0.000000D+00 28 0.159357D-01 0.502364D-05 0.000000D+00 29 0.133960D-04 0.514978D-05 0.107713D-04 0.000000D+00 30 0.399535D-03 0.333304D-01 0.639072D-03 0.743174D-02 0.000000D+00 31 0.128616D-01 0.772995D-03 0.182736D-01 0.127710D-03 0.995018D-04 32 0.424983D-04 0.000000D+00 0.523459D-04 0.000000D+00 0.186253D-01 33 0.126060D-03 0.102187D-01 0.606987D-04 0.190804D-01 0.000000D+00 34 0.760026D-03 0.225650D-02 0.496851D-03 0.281520D-01 0.154161D-02 35 0.124700D-03 0.495217D-03 0.492248D-04 0.596089D-02 0.706330D-02 36 0.100609D-01 0.222197D-02 0.622184D-02 0.536842D-02 0.309412D-04 37 0.392177D-04 0.142460D-02 0.641993D-03 0.342505D-02 0.422021D-05 38 0.200335D-03 0.000000D+00 0.409784D-04 0.972419D-05 0.877530D-01 39 0.156582D+00 0.516294D-04 0.111371D+00 0.156722D-03 0.155379D-01 31 32 33 34 35 31 0.000000D+00 32 0.492049D-03 0.000000D+00 33 0.440343D-05 0.101862D-01 0.000000D+00 34 0.410176D-04 0.357383D-05 0.185420D-02 0.000000D+00 35 0.167706D-03 0.000000D+00 0.882929D-02 0.100875D-02 0.000000D+00 36 0.379903D-03 0.189182D-03 0.209084D-05 0.116957D-05 0.165618D-05 37 0.126172D-03 0.167008D-03 0.133270D-05 0.541541D-05 0.000000D+00 38 0.395772D-02 0.200826D-05 0.969717D-02 0.350280D-02 0.717584D-03 39 0.276605D+00 0.754406D-03 0.807555D-03 0.253904D-02 0.329553D-03 36 37 38 39 36 0.000000D+00 37 0.950944D-05 0.000000D+00 38 0.260451D-03 0.891992D-04 0.000000D+00 39 0.768624D-02 0.112231D-03 0.196662D-05 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) 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0.146346D+02 35 -0.783197D+01 -0.857530D-01 0.768650D+01 0.103385D+01 0.875631D+01 36 -0.349469D+01 0.807668D+01 0.220194D+01 -0.177038D+01 0.289513D+01 37 -0.122751D+02 0.135688D+01 0.254790D+01 0.000000D+00 0.266968D+01 38 -0.391376D+01 0.113361D+01 0.663664D+02 0.119413D+02 0.781333D+02 39 0.000000D+00 0.288639D+03 0.147951D+02 0.598041D+02 0.633192D+01 11 12 13 14 15 11 0.284243D+01 12 0.184960D+01 0.966363D+00 13 0.121348D+01 0.359334D+01 0.147572D+01 14 0.318670D+00 0.343410D+01 0.861853D+01 0.388494D+01 15 0.424094D+01 0.261174D+01 0.197153D+01 0.101847D+01 0.381495D+00 16 0.416885D+01 0.912199D+00 0.728523D+00 0.156241D+01 0.145755D+01 17 0.885897D-01 0.961218D+00 0.207805D+01 0.952360D+01 -0.426355D+00 18 0.121862D+02 0.205665D+01 0.156303D+01 0.736460D+00 0.587362D+01 19 0.171415D+01 0.184196D+01 0.650369D+00 0.784897D+00 0.155240D+01 20 0.578185D+00 0.559128D+00 0.264644D+00 -0.651737D+00 0.478075D+00 21 0.431974D+00 -0.501029D+00 0.214855D+00 0.956986D+00 0.000000D+00 22 0.133690D+01 0.170125D+01 0.146005D+01 0.118907D+01 0.192603D+01 23 -0.338822D+01 0.236794D+00 -0.574139D-01 0.526343D+00 -0.163475D+01 24 0.341006D+01 0.104117D+01 0.484933D+00 0.000000D+00 -0.243007D+00 25 -0.253352D+00 -0.962480D+01 -0.197808D+02 -0.284101D+02 -0.295102D+01 26 -0.279470D+02 -0.924075D+01 -0.725800D+01 -0.294533D-01 -0.143178D+02 27 -0.262248D+00 -0.986477D+01 -0.202146D+02 -0.285604D+02 -0.296380D+01 28 0.167034D+01 0.560498D+00 0.493833D+00 0.186630D-01 0.175015D+01 29 0.913947D-01 0.214037D+01 0.688679D+01 0.914885D+01 0.944710D+00 30 0.344711D+00 0.298575D+01 0.687545D+01 0.110674D+02 0.236497D+00 31 0.114071D+02 0.928229D+00 0.997635D+00 0.354762D+00 0.328603D+01 32 -0.138032D+00 0.100471D+01 0.191006D+01 0.175606D+01 -0.703785D+00 33 0.000000D+00 0.803190D+00 0.562618D+01 0.972014D+01 0.789609D+00 34 -0.139196D+00 0.196247D+01 0.457071D+01 0.726190D+01 -0.185714D+00 35 -0.528535D+00 0.308415D+01 0.414215D+01 0.647886D+01 -0.257197D+00 36 0.343010D+01 -0.586531D+00 0.868914D+00 0.157835D+01 0.944795D+00 37 0.203665D+00 -0.102308D+01 0.000000D+00 0.140768D+01 0.000000D+00 38 0.457218D+00 0.821520D+01 0.147868D+02 0.188274D+02 0.983219D+00 39 0.101845D+03 0.854683D+02 0.658257D+02 0.126064D+01 0.134047D+03 16 17 18 19 20 16 0.225236D+01 17 0.684161D+00 0.361966D+01 18 0.186700D+01 -0.307420D+00 0.256772D+01 19 0.384774D+01 0.590838D+00 0.104420D+01 0.522055D+00 20 0.149674D+00 -0.680445D+00 0.839282D+00 0.740736D+00 0.132155D+00 21 0.741647D+00 0.443688D+00 0.511789D-01 0.579864D+00 0.124877D+00 22 0.192232D+01 -0.454192D+00 0.211857D+01 0.953391D+00 0.928769D+00 23 0.843732D+00 0.550888D+00 -0.273376D+01 0.331960D+00 0.928887D+00 24 -0.187848D+01 0.000000D+00 0.492707D+01 -0.478454D+00 0.110568D+01 25 -0.762664D+00 -0.757324D+01 -0.147636D+01 -0.265023D+00 -0.425249D+00 26 -0.374655D+00 0.000000D+00 -0.189762D+02 -0.701672D-01 -0.486692D+00 27 -0.800260D+00 -0.801704D+01 -0.148936D+01 -0.280052D+00 -0.404536D+00 28 -0.160990D+00 0.527469D-01 0.327995D+01 0.000000D+00 0.203511D+00 29 0.141609D+00 0.130143D+01 0.407791D+00 0.107991D+00 0.192172D+00 30 0.284875D-01 0.421239D+01 0.457767D+00 0.795360D-01 0.506418D-01 31 0.282509D+00 0.160488D+00 0.567265D+01 0.958581D-01 0.235120D+00 32 -0.802572D+00 0.568273D+00 -0.141423D+00 -0.273719D+00 -0.105214D+00 33 -0.425100D+00 0.663480D+01 0.217501D+00 -0.231550D+00 -0.574457D+00 34 -0.314993D+00 0.253706D+01 0.110995D+00 -0.474264D+00 -0.253274D+00 35 -0.110391D+00 0.161538D+01 -0.129413D+00 -0.380329D+00 -0.149617D+00 36 -0.690654D+01 0.637114D+00 0.266331D+01 -0.253283D+01 -0.230722D+00 37 0.000000D+00 0.611353D+00 -0.869160D+00 -0.939367D+00 0.479948D+00 38 -0.276017D+01 -0.171796D+02 0.000000D+00 -0.258007D+01 0.000000D+00 39 -0.209733D+01 0.000000D+00 0.199162D+03 -0.780390D+00 0.774772D+01 21 22 23 24 25 21 0.935935D-01 22 0.304218D+00 0.451544D+00 23 0.129712D+00 0.114578D+01 0.518887D-01 24 0.000000D+00 0.138507D+01 -0.592017D+01 -0.192856D+01 25 -0.660672D+00 -0.265149D+01 -0.182494D+00 -0.165360D+00 0.125750D+02 26 -0.104894D+00 -0.109062D+01 -0.312775D-01 -0.103736D+02 0.000000D+00 27 -0.689664D+00 -0.272574D+01 -0.221480D+00 -0.219241D+00 0.507686D+02 28 0.747785D-01 0.313690D+00 -0.976831D-01 0.425170D+00 -0.131446D-01 29 0.430101D+00 0.913433D+00 0.404590D+00 0.376364D+00 -0.272910D+02 30 0.416218D+00 0.111381D+01 0.485770D+00 0.406892D+00 -0.252335D+02 31 0.147886D+00 0.415222D+00 0.000000D+00 0.248197D+01 -0.716803D+00 32 -0.982577D-01 0.342790D+00 0.256834D+00 0.266807D+00 -0.195491D+02 33 0.131800D+00 0.897500D+00 0.220794D+00 0.000000D+00 -0.330184D+02 34 -0.173501D+00 0.128182D+01 0.326603D+00 0.000000D+00 -0.326899D+02 35 -0.358053D+00 0.128978D+01 0.842489D+00 0.000000D+00 -0.236228D+02 36 -0.114980D+01 0.483236D+00 0.346115D+00 0.449717D+01 -0.716920D+01 37 -0.535212D+00 0.000000D+00 0.141628D+01 0.000000D+00 -0.475609D+01 38 0.000000D+00 0.293309D+01 0.000000D+00 -0.164066D+01 -0.140939D+03 39 0.000000D+00 0.145916D+02 -0.764230D+01 0.943899D+02 -0.164718D+01 26 27 28 29 30 26 0.168435D+02 27 0.000000D+00 0.128743D+02 28 -0.268718D+02 -0.262649D-01 0.621989D+00 29 -0.427350D-01 -0.275759D+02 0.128607D+00 0.220969D+01 30 -0.196244D+01 -0.254885D+02 0.307374D+00 0.937884D+01 0.275664D+01 31 -0.565410D+02 -0.742764D+00 0.690698D+01 0.391339D+00 0.138694D+01 32 -0.208597D+00 -0.197777D+02 0.721482D-01 0.289964D+01 0.308204D+01 33 -0.395055D+00 -0.337763D+02 0.874678D-01 0.124786D+02 0.932366D+01 34 -0.261250D+01 -0.326918D+02 0.323150D+00 0.534535D+01 0.826933D+01 35 -0.415580D+00 -0.241903D+02 0.000000D+00 0.477558D+01 0.815872D+01 36 -0.374442D+02 -0.729676D+01 0.422762D+01 0.163391D+01 0.341059D+01 37 -0.294547D+01 -0.488776D+01 0.285838D+00 0.159629D+01 0.265480D+01 38 -0.140125D+01 -0.141280D+03 0.895166D+00 0.278656D+02 0.180290D+02 39 -0.111341D+04 -0.194780D+01 0.435920D+03 0.210624D+01 0.147780D+02 31 32 33 34 35 31 0.748185D+01 32 0.208569D+00 0.109552D+01 33 0.499110D+00 0.762015D+01 0.852993D+01 34 0.184520D+01 0.131053D+02 0.180560D+02 0.104786D+02 35 0.364434D+00 0.968128D+01 0.978454D+01 0.103254D+02 0.765362D+01 36 0.215908D+02 0.372928D+01 0.331639D+01 0.851143D+01 0.569756D+01 37 0.167887D+01 0.340025D+01 0.331710D+01 0.738332D+01 0.827131D+01 38 0.112733D+01 0.597198D+02 0.101407D+03 0.111555D+03 0.742513D+02 39 0.372863D+03 0.349421D+01 0.211678D+01 0.140942D+02 0.230636D+01 36 37 38 39 36 0.852874D+01 37 0.674537D+01 0.398201D+01 38 0.203472D+02 0.159061D+02 0.159922D+03 39 0.237303D+03 0.290736D+02 0.111218D+02 0.553957D+04 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.587329D+02 2 0.197641D-01 -0.195876D+02 3 0.149751D-01 -0.788086D+02 -0.195846D+02 4 -0.883153D+02 -0.152401D-01 -0.112766D-01 -0.315737D+02 5 0.935163D-01 -0.502267D+00 -0.324246D+00 -0.764529D-01 -0.445336D+01 6 0.229587D+00 -0.898082D+00 0.166040D+00 0.197568D+00 -0.186735D+02 7 -0.507295D+01 -0.489336D-01 -0.616794D-01 -0.175092D+02 -0.267124D+00 8 -0.133301D+01 0.265559D+01 -0.117033D+02 -0.273283D+00 -0.196341D+00 9 -0.101320D+02 0.562323D+00 0.240181D+00 -0.838762D+00 -0.377899D+00 10 -0.811126D-01 -0.228155D+01 -0.115267D+02 0.468875D-02 -0.225556D+00 11 -0.105688D+02 -0.786370D-01 -0.939841D-01 0.832997D+01 -0.329880D+00 12 -0.227194D+01 0.115554D+01 0.153328D+01 -0.118542D+01 -0.274970D+01 13 -0.155304D+01 0.807831D+00 0.185675D+01 -0.776663D+00 -0.209859D+01 14 0.126198D+00 0.439225D+01 0.484595D+01 0.818556D-01 -0.139493D+01 15 -0.498518D+01 -0.836941D+00 -0.851413D+00 -0.231435D+01 -0.345258D+00 16 0.928657D+00 0.399657D+00 0.378588D+00 0.606733D+00 -0.192262D+01 17 0.144223D+00 -0.665787D+00 -0.868821D+00 0.857865D-01 -0.848709D+00 18 -0.587108D+01 -0.295520D+00 -0.303796D+00 -0.292343D+01 -0.131497D+01 19 0.131836D+00 0.681052D-01 0.474790D-01 0.105723D+00 0.927720D-01 20 -0.154786D+00 -0.438700D-01 0.764299D-02 -0.988376D-01 0.208223D+00 21 -0.888094D-01 -0.673554D-01 -0.784226D-01 -0.117589D+00 -0.137455D+01 22 -0.115449D+00 0.157981D+00 0.177833D+00 -0.777475D-01 -0.255397D+01 23 -0.106671D+01 0.400448D-02 -0.255167D-01 -0.284392D+00 -0.135268D+01 24 -0.609254D+01 -0.832107D-01 -0.118824D+00 -0.207435D+01 0.671915D+00 25 0.190195D-01 -0.808878D+02 -0.840153D+02 -0.145908D-01 0.188692D+00 26 -0.450804D+02 -0.228003D-01 -0.810400D-02 -0.148203D+03 0.324744D+00 27 0.135838D-01 -0.844489D+02 -0.809403D+02 -0.267184D-01 0.523153D-01 28 -0.177886D+02 -0.193721D-01 -0.245834D-01 -0.196640D+02 0.280594D-01 29 0.659819D-01 -0.449002D+01 -0.401331D+01 0.346054D-01 -0.458633D+00 30 -0.766350D-01 -0.337757D+01 -0.334630D+01 -0.160933D+00 -0.115561D+01 31 -0.407286D+01 -0.144361D+00 -0.150099D+00 -0.624485D+01 -0.155716D+00 32 -0.633635D-01 -0.293081D+01 -0.256511D+01 -0.671573D-01 -0.111214D+01 33 -0.605927D-01 0.211796D+00 -0.403008D+00 -0.573914D-01 -0.123530D+01 34 -0.257782D+00 0.406783D+00 0.307284D+00 -0.141831D+00 -0.135985D+01 35 -0.797717D-01 0.202906D+00 0.358694D+00 -0.135728D+00 -0.232033D+01 36 -0.548918D+00 0.205839D+00 0.176062D+00 -0.141068D+01 0.472247D+00 37 -0.307964D+00 0.123538D+00 0.412737D-01 -0.253929D+00 0.398046D-01 38 -0.497783D+00 0.670596D+01 0.778412D+01 -0.484426D+00 0.121063D+01 39 -0.300005D+02 -0.403013D+00 -0.619947D+00 -0.341061D+02 0.238462D+01 6 7 8 9 10 6 -0.459690D+01 7 -0.185770D+00 -0.102060D+01 8 -0.320966D+00 -0.472823D+00 -0.321393D+01 9 -0.829866D+00 -0.124614D+01 -0.339508D+01 -0.209385D+01 10 -0.153237D+00 -0.171276D+00 -0.645901D+00 -0.256740D+01 -0.287036D+01 11 -0.569974D+00 -0.497588D+01 -0.100394D+01 -0.800266D+01 -0.168999D+00 12 -0.149270D+01 -0.160682D+01 -0.177998D+01 -0.435052D+01 -0.961144D+00 13 -0.799246D+00 -0.858324D+00 -0.662447D+00 -0.187954D+01 -0.273134D+00 14 -0.138253D+01 -0.605954D-01 -0.169390D+01 -0.991019D+00 -0.175214D+01 15 -0.106323D+01 -0.109761D+01 -0.985821D+00 -0.473227D+01 -0.431012D+00 16 0.914648D-02 -0.130524D+01 -0.972426D+00 -0.343624D+01 -0.212019D+00 17 -0.515607D+00 -0.123916D-01 -0.321175D+00 -0.335750D+00 -0.851854D+00 18 -0.149368D+01 -0.119214D+01 -0.473498D+00 -0.255308D+01 -0.720224D-01 19 -0.377404D-02 -0.426015D+00 -0.181183D-01 -0.448984D+00 0.640232D-02 20 0.137275D+01 0.256806D-01 -0.354099D+00 -0.113845D+01 -0.161061D+00 21 -0.150884D+00 -0.497677D+00 -0.492197D-01 -0.482820D+00 -0.513872D-02 22 -0.228723D+01 -0.449587D+00 0.584935D-01 -0.211135D+00 0.498469D-01 23 -0.177967D+01 -0.842429D+00 -0.486159D+00 -0.339334D+01 0.205806D+00 24 0.282480D+00 -0.466604D+00 -0.185911D+00 -0.402983D+01 0.422825D+00 25 0.381829D+00 -0.108577D+00 -0.825814D+01 -0.123158D+01 -0.953226D+01 26 0.412119D+00 -0.192751D+02 -0.679849D+00 -0.435829D+01 -0.138794D+00 27 0.361331D+00 -0.121808D+00 -0.770912D+01 -0.113581D+01 -0.965710D+01 28 -0.259296D-01 -0.619413D+01 -0.149608D+01 -0.480896D+01 0.493211D-01 29 -0.771025D+00 0.751697D-01 -0.179211D+01 -0.434161D+00 -0.233957D+01 30 -0.545400D+00 -0.308715D+00 -0.875022D+00 -0.370837D+00 -0.119576D+01 31 0.699718D-02 -0.822486D+01 0.335787D-01 -0.436951D-01 0.507859D-01 32 -0.146694D+01 -0.107403D+00 -0.410737D+01 -0.128530D+01 -0.328442D+01 33 -0.152244D+01 -0.358038D-01 -0.207212D+01 0.329874D+00 -0.227886D+01 34 -0.131517D+01 -0.141133D+00 0.446835D+00 -0.148259D+00 -0.888512D+00 35 -0.195234D+01 -0.849047D-01 -0.554142D+00 -0.638594D+00 -0.182815D+00 36 0.312412D+00 0.940979D+00 0.214616D+00 -0.118846D+01 0.171316D+00 37 -0.809604D-01 0.372091D+00 0.104110D+01 0.385169D+00 0.102074D+01 38 0.102563D+01 0.605700D+00 0.259608D+01 0.112515D+01 0.414944D+01 39 0.115151D+01 -0.396161D+01 0.228145D+01 -0.421849D+01 0.228078D+01 11 12 13 14 15 11 -0.531010D+01 12 -0.257348D+01 -0.241533D+01 13 -0.135537D+01 -0.615010D+01 -0.165567D+01 14 -0.530751D+00 -0.473430D+01 -0.786331D+01 -0.356733D+01 15 -0.291251D+01 -0.350223D+01 -0.166192D+01 -0.748258D+00 -0.141482D+01 16 -0.520857D+01 -0.297692D+01 -0.164313D+01 -0.183813D+01 -0.343383D+01 17 -0.282800D+00 -0.269503D+00 -0.186226D+01 -0.426827D+01 -0.434512D+00 18 0.111802D+00 -0.778553D+01 -0.267794D+01 -0.188791D+00 -0.233723D+01 19 -0.306332D+01 -0.580265D+00 0.207808D+00 -0.952011D+00 -0.168269D+01 20 -0.222182D+00 -0.540535D+00 -0.164336D+00 -0.153885D+01 -0.299556D+01 21 -0.294993D+00 -0.221584D+01 -0.771969D+00 0.572967D+00 -0.191782D+01 22 0.197586D+00 0.213036D+01 0.179545D+01 -0.128542D+00 -0.131841D+01 23 -0.439927D+01 -0.502831D+01 -0.103291D+01 -0.660193D-01 -0.237293D+01 24 -0.150612D+01 -0.974518D+00 -0.416505D+00 0.429084D+00 -0.598427D+01 25 -0.124736D+00 -0.380869D+00 -0.198137D+01 -0.329798D+00 -0.108509D+01 26 -0.475738D+01 -0.207804D+01 -0.136573D+01 0.162465D+00 -0.250247D+01 27 -0.133582D+00 -0.288445D+00 -0.188425D+01 -0.533707D-01 -0.112381D+01 28 -0.468115D+01 -0.136009D+01 -0.110259D+01 -0.458327D-03 -0.197935D+01 29 -0.146497D-01 -0.182098D+01 -0.328024D+01 -0.102818D+02 -0.526424D+00 30 -0.269097D+00 -0.282177D+01 -0.335029D+01 -0.499016D+01 -0.143802D+01 31 -0.337054D+01 0.128865D+00 0.291408D+00 -0.979484D-01 0.331066D-01 32 -0.327368D+00 -0.118178D+01 -0.316562D+00 -0.112684D+01 -0.184074D+01 33 0.338666D+00 -0.180147D+01 -0.584392D+00 -0.951534D+00 -0.769382D+00 34 -0.308288D+00 -0.142842D+01 -0.471667D+00 0.955136D-01 -0.103285D+01 35 -0.389023D+00 -0.106645D+01 -0.341697D+00 -0.383910D+00 -0.130835D+01 36 -0.976386D+00 -0.114743D+01 -0.669216D+00 -0.345399D-02 -0.355933D+00 37 0.320871D+00 -0.489572D+00 -0.676713D-01 0.224859D+00 -0.621953D+00 38 0.293540D+00 0.123419D+00 0.271614D+00 -0.975266D+00 0.353280D+00 39 -0.516292D+00 0.210530D+01 0.795445D+00 0.149635D+01 -0.464906D+01 16 17 18 19 20 16 -0.208754D+01 17 -0.407500D+00 -0.308915D+01 18 -0.118411D+01 0.194508D-02 -0.214619D+00 19 -0.291691D+01 0.529902D-02 -0.192754D+01 -0.448024D-01 20 -0.315817D+01 -0.192664D+01 0.100719D+00 0.103004D+00 -0.165887D+00 21 -0.863764D+00 -0.108954D-01 -0.115738D+00 -0.160670D+01 -0.354954D+00 22 -0.381296D+01 -0.265688D+00 0.225277D+01 -0.390436D+01 0.387461D+00 23 0.448684D+00 0.560205D+00 0.265493D+01 -0.559165D+00 0.551828D+00 24 -0.195644D+00 0.419570D+00 -0.258989D+01 -0.116403D-01 0.104687D+01 25 0.537186D+00 -0.895950D+00 -0.312568D+00 0.221336D+00 0.193806D+00 26 0.144205D+01 0.908273D-01 -0.330215D+01 0.381473D+00 -0.987960D-01 27 0.491356D+00 -0.104035D+01 -0.343942D+00 0.186736D+00 0.211081D+00 28 -0.626323D+00 0.401271D-01 -0.206228D+01 -0.172231D+00 0.465741D-01 29 0.825209D-01 -0.513174D+01 -0.361335D+00 -0.270610D+00 -0.201959D+01 30 -0.176005D+01 -0.245181D+01 -0.459429D+00 -0.549934D+00 -0.574669D+00 31 -0.229810D+01 -0.190390D-01 0.338987D+01 -0.629495D+00 0.140914D-01 32 -0.189026D+01 -0.597638D+00 0.854619D+00 -0.395315D+00 -0.427491D+00 33 -0.503743D+00 0.228432D+00 -0.124190D+00 -0.414210D+00 0.470157D-01 34 -0.719660D+00 0.391977D+00 -0.750345D-01 -0.378029D+00 -0.137234D+01 35 -0.477016D+00 0.161822D+00 -0.354351D+00 -0.298526D+00 -0.327107D+01 36 -0.698122D+00 0.172582D+00 -0.389326D+00 0.938389D+00 0.741663D-01 37 0.509735D+00 -0.186585D+00 -0.122095D+00 0.450167D+00 -0.281143D+01 38 -0.191463D+01 -0.424438D+01 -0.129492D-01 0.258265D+00 0.800165D-01 39 0.160147D+01 -0.519172D+00 -0.889446D+01 0.494927D+00 0.183068D+01 21 22 23 24 25 21 -0.932464D-01 22 0.402620D+00 0.876321D+00 23 -0.283740D+00 -0.112208D+01 -0.563548D+00 24 0.199144D-01 0.147993D+00 -0.704425D+01 -0.392619D+01 25 -0.520906D-01 0.258199D+00 -0.200058D-02 -0.116577D+00 -0.213710D+02 26 -0.372895D-01 -0.653726D-01 0.648941D-01 -0.228040D+00 -0.201094D-01 27 -0.780246D-01 0.186715D+00 -0.536744D-01 -0.176828D+00 -0.859820D+02 28 0.207896D-02 -0.418163D-02 -0.227527D+00 -0.181896D+00 -0.222119D-01 29 0.180913D+00 0.474545D+00 0.334749D+00 0.496712D+00 -0.308309D+01 30 -0.125164D+01 0.975173D+00 0.336710D+00 0.272545D+00 -0.218567D+01 31 -0.224222D+00 0.819495D+00 -0.186434D+00 -0.169759D+01 -0.119968D+00 32 -0.263511D+00 -0.307559D-01 0.100059D+00 0.267874D+00 -0.245388D+01 33 0.766664D-01 0.248918D+00 0.698005D-03 -0.793873D-01 0.602554D+00 34 -0.302550D+00 -0.207944D+01 -0.148913D+00 -0.302165D+00 0.485908D+00 35 -0.217239D+01 -0.117399D+01 0.793443D-01 -0.386825D-02 0.350928D+00 36 0.742718D-01 0.499606D-01 -0.684458D+00 -0.377036D+00 0.191051D+00 37 0.113098D+01 0.592493D-01 0.938045D+00 -0.566402D+00 0.224918D-01 38 -0.109436D+01 -0.769971D+00 -0.197711D+00 -0.244939D+01 0.547151D+01 39 0.929275D+00 0.207859D+00 -0.824036D+01 -0.486750D+02 -0.537311D+00 26 27 28 29 30 26 -0.508570D+02 27 -0.325993D-01 -0.213796D+02 28 -0.124407D+02 -0.343105D-01 -0.278377D+01 29 0.415869D-01 -0.199019D+01 0.110535D+00 -0.184160D+01 30 -0.134856D+00 -0.235323D+01 -0.467338D-01 -0.357610D+01 -0.728076D+00 31 -0.672584D+01 -0.134085D+00 -0.370931D+01 0.143182D-01 -0.156876D+00 32 -0.906941D-01 -0.220734D+01 0.271429D-01 -0.598645D-01 -0.907224D+00 33 -0.677761D-01 -0.248065D+00 0.334094D-01 -0.157127D+01 0.874101D+00 34 -0.111409D+00 0.320919D+00 -0.156987D+00 -0.546444D+00 -0.710517D+00 35 -0.206788D+00 0.351718D+00 -0.108788D+00 -0.466154D+00 0.305483D+00 36 -0.194164D+01 0.117991D+00 0.577154D+00 0.503861D+00 0.566320D-02 37 -0.265881D+00 -0.728381D-01 0.234803D+00 0.515135D+00 0.549995D+00 38 -0.577229D+00 0.622079D+01 0.430097D+00 0.304365D+01 -0.214044D+01 39 -0.319201D+02 -0.836044D+00 0.481069D+00 0.124564D+01 0.163113D+01 31 32 33 34 35 31 -0.108838D+01 32 -0.395468D-01 -0.674751D+00 33 0.328493D-01 -0.920906D+00 0.169844D+01 34 0.685309D+00 -0.645810D+00 -0.106519D+01 0.285140D+00 35 0.629837D-01 0.303925D+00 -0.309239D+00 0.619624D+00 0.465490D+00 36 0.800286D+00 -0.311556D-01 -0.165794D+00 -0.129586D+00 -0.296884D+00 37 0.308254D+00 0.105064D+01 -0.108908D-01 0.142758D+00 0.220244D+01 38 0.815458D-01 0.360450D+01 0.163265D+01 0.687643D+00 0.400546D+01 39 0.882133D+01 0.298147D+01 -0.706977D+00 -0.270841D+01 0.461082D-01 36 37 38 39 36 0.614909D+00 37 -0.199566D+01 -0.760767D-01 38 -0.439535D+01 -0.286511D+01 0.610490D+01 39 -0.190433D+01 -0.284362D+01 -0.133045D+02 -0.932737D+02 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 WARNING: Ignored excessive variational term between states: |39(1)> and |38(1)> WARNING: Ignored excessive variational term between states: |39(1)> and |37(1)> WARNING: Ignored excessive variational term between states: |39(2)> and |38(2)> -- -- -- -- -- -- 1-1 | 37(1) | | 36(1) | 0.12224D+03 | 0.21109D+02 | 0.21498D+03 -- -- -- -- -- -- 1-2 | 20(1) | | 35(1) 38(1) | 0.67685D+03 | -0.85142D+01 | 0.69203D+03 -- -- -- -- -- -- 1-2 | 20(1) | | 34(1) 38(1) | 0.67685D+03 | 0.18355D+02 | 0.69075D+03 -- -- -- -- -- -- 1-2 | 16(1) | | 19(1) 23(1) | 0.10805D+04 | -0.85218D+01 | 0.10915D+04 -- -- -- -- -- -- 1-2 | 31(1) | | 16(1) 39(1) | 0.11484D+04 | 0.32922D+01 | 0.86590D+03 -- -- -- -- -- -- 1-1 | 31(1) | | 30(1) | 0.11484D+04 | -0.17596D+02 | 0.11581D+04 -- -- -- -- -- -- 2-2 | 29(2) | | 14(2) | 0.24621D+04 | -0.59106D+01 | 0.25281D+04 -- -- -- -- -- -- 1-1 | 13(1) | | 12(1) | 0.12994D+04 | -0.54445D+01 | 0.12965D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 9(1) | 0.14011D+04 | 0.86094D+01 | 0.14348D+04 -- -- -- -- -- -- 1-1 | 11(1) | | 7(1) | 0.14011D+04 | 0.15406D+02 | 0.14758D+04 -- -- -- -- -- -- 2-2 | 10(2) | | 8(2) | 0.28667D+04 | -0.61611D+01 | 0.29102D+04 -- -- -- -- -- -- 1-1 | 9(1) | | 7(1) | 0.14348D+04 | 0.90456D+01 | 0.14758D+04 -- -- -- -- -- -- 2-2 | 9(2) | | 28(2) | 0.28654D+04 | -0.11049D+02 | 0.28975D+04 -- -- -- -- -- -- 1-2 | 28(1) | | 11(1) 39(1) | 0.14515D+04 | -0.13082D+02 | 0.11843D+04 -- -- -- -- -- -- 1-2 | 28(1) | | 9(1) 39(1) | 0.14515D+04 | -0.14594D+02 | 0.12144D+04 -- -- -- -- -- -- 2-2 | 28(2) | | 7(2) | 0.28975D+04 | -0.14745D+02 | 0.29496D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 28(2) | 0.28534D+04 | -0.28638D+02 | 0.28975D+04 -- -- -- -- -- -- 1-2 | 4(1) | | 7(2) | 0.28534D+04 | -0.29811D+02 | 0.29496D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 8(1) 10(1) | 0.29290D+04 | -0.42928D+02 | 0.28939D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 6(1) 14(1) | 0.29290D+04 | 0.62862D+01 | 0.30565D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 2(2) | 0.58188D+04 | -0.39690D+02 | 0.58526D+04 -- -- -- -- -- -- 2-2 | 3(2) | | 27(2) | 0.58188D+04 | -0.42998D+02 | 0.58779D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 27(2) | 0.58526D+04 | -0.46382D+02 | 0.58779D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 25(2) | 0.58526D+04 | -0.43012D+02 | 0.59087D+04 -- -- -- -- -- -- 1-2 | 27(1) | | 5(1) 29(1) | 0.29603D+04 | 0.36194D+01 | 0.30878D+04 -- -- -- -- -- -- 2-2 | 27(2) | | 25(2) | 0.58779D+04 | -0.43206D+02 | 0.59087D+04 -- -- -- -- -- -- 1-2 | 26(1) | | 4(1) 39(1) | 0.29047D+04 | -0.11167D+02 | 0.26031D+04 -- -- -- -- -- -- 2-2 | 26(2) | | 1(2) | 0.57076D+04 | -0.30321D+02 | 0.57772D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |20(1)> has overlap of 66.5% with state 11 State |16(1)> has overlap of 77.1% with state 17 State |31(1)> has overlap of 63.2% with state 19 State |30(1)> has overlap of 63.2% with state 20 State |13(1)> has overlap of 63.1% with state 23 State |12(1)> has overlap of 63.1% with state 24 State |4(1)> has overlap of 72.2% with state 33 State |3(1)> has overlap of 68.5% with state 34 State |38(1);34(1)> has overlap of 52.9% with state 77 State |23(1);19(1)> has overlap of 77.1% with state 111 State |10(1);8(1)> has overlap of 68.8% with state 443 State |28(2)> has overlap of 77.9% with state 474 State |3(2)> has overlap of 57.7% with state 669 State |25(2)> has overlap of 64.7% with state 780 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |2(2)> has overlap of 48.4% with state 705 Highest overlap with available state (24.1% vs 46.0%). State |27(2)> has overlap of 24.1% with state 634 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 3(1) 2928.998 2957.549 4(1) 2853.404 2829.420 7(1) 1475.833 1481.302 9(1) 1434.810 1433.610 11(1) 1401.059 1396.789 12(1) 1296.486 1292.325 13(1) 1299.448 1303.609 16(1) 1080.503 1075.859 20(1) 676.851 662.480 26(1) 2904.681 2905.093 27(1) 2960.323 2960.220 28(1) 1451.526 1453.056 30(1) 1158.094 1171.512 31(1) 1148.400 1135.021 36(1) 214.980 219.559 37(1) 122.235 117.657 1(2) 5777.171 5788.537 2(2) 5852.563 5911.447 3(2) 5818.826 5851.956 7(2) 2949.624 2958.894 8(2) 2910.229 2911.084 9(2) 2865.431 2864.001 10(2) 2866.680 2865.826 14(2) 2528.104 2528.629 25(2) 5908.748 5947.304 26(2) 5707.647 5696.281 27(2) 5877.886 5747.316 28(2) 2897.485 2913.630 29(2) 2462.085 2461.560 10(1) 8(1) 2893.893 2865.003 14(1) 6(1) 3056.542 3056.881 23(1) 19(1) 1091.497 1096.141 29(1) 5(1) 3087.831 3087.933 38(1) 34(1) 690.749 705.355 38(1) 35(1) 692.026 691.791 39(1) 4(1) 2603.095 2602.682 39(1) 9(1) 1214.388 1213.514 39(1) 11(1) 1184.340 1183.684 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.05618 ; Kcal/mol = -0.000 ; KJ/mol = -0.001 Coriolis : cm-1 = -1.37073 ; Kcal/mol = -0.004 ; KJ/mol = -0.016 Anharmonic : cm-1 = 4.39431 ; Kcal/mol = 0.013 ; KJ/mol = 0.053 Total X0 : cm-1 = 2.96740 ; Kcal/mol = 0.008 ; KJ/mol = 0.035 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 26547.21969 ; Kcal/mol = 75.902 ; KJ/mol = 317.575 Anharmonic Pot.: cm-1 = -483.19926 ; Kcal/mol = -1.382 ; KJ/mol = -5.780 Watson+Coriolis: cm-1 = 2.53274 ; Kcal/mol = 0.007 ; KJ/mol = 0.030 Total Anharm : cm-1 = 26066.55317 ; Kcal/mol = 74.528 ; KJ/mol = 311.825 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.104338 0.075487 0.044891 Ground State 26547.220 26066.553 0.103613 0.075087 0.044648 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3182.160 2947.319 0.103614 0.075067 0.044643 2(1) active 3106.680 2945.869 0.103588 0.075068 0.044643 H 3(1) active 3099.630 2957.549 0.103588 0.075069 0.044643 H 4(1) active 3075.760 2829.420 0.103613 0.075067 0.044645 5(1) active 1883.792 1855.405 0.103570 0.074949 0.044594 6(1) active 1816.684 1790.305 0.103562 0.074957 0.044599 7(1) active 1515.560 1481.302 0.103642 0.075151 0.044694 8(1) active 1487.528 1458.328 0.103616 0.075079 0.044662 9(1) active 1475.294 1433.610 0.103325 0.075013 0.044578 10(1) active 1463.765 1436.211 0.103638 0.075085 0.044674 11(1) active 1438.888 1396.789 0.103305 0.075059 0.044603 H 12(1) active 1332.526 1292.325 0.103512 0.074981 0.044571 H 13(1) active 1324.704 1303.609 0.103568 0.075049 0.044589 14(1) active 1293.204 1267.619 0.103571 0.075095 0.044591 15(1) active 1147.073 1110.348 0.103553 0.075018 0.044613 H 16(1) active 1104.148 1075.859 0.103241 0.075073 0.044570 17(1) active 1030.560 1010.916 0.103621 0.075031 0.044637 18(1) active 969.695 947.892 0.103466 0.075058 0.044592 19(1) active 725.677 716.832 0.103499 0.075051 0.044620 H 20(1) active 685.746 662.480 0.103655 0.075093 0.044636 21(1) active 606.506 599.602 0.103613 0.075079 0.044670 22(1) active 573.963 571.049 0.103598 0.075114 0.044574 23(1) active 393.652 375.224 0.103759 0.075092 0.044643 24(1) active 288.163 239.235 0.103676 0.075221 0.044619 25(1) active 3155.892 2975.745 0.103600 0.075070 0.044642 26(1) active 3148.303 2905.093 0.103633 0.075068 0.044648 27(1) active 3140.378 2960.220 0.103597 0.075073 0.044642 28(1) active 1495.533 1453.056 0.103964 0.075013 0.044652 29(1) active 1257.607 1232.884 0.103571 0.075035 0.044657 H 30(1) active 1178.846 1171.512 0.103603 0.075102 0.044645 H 31(1) active 1162.012 1135.021 0.103491 0.075068 0.044631 32(1) active 1034.301 1021.175 0.103555 0.075060 0.044639 33(1) active 843.302 840.048 0.103578 0.075063 0.044641 34(1) active 587.710 581.103 0.103611 0.075075 0.044655 35(1) active 582.893 579.061 0.103535 0.075086 0.044659 36(1) active 220.406 219.559 0.103671 0.075045 0.044703 37(1) active 123.326 117.657 0.103404 0.075089 0.044699 38(1) active 88.831 108.959 0.103620 0.075087 0.044710 39(1) active 53.744 -216.203 0.103627 0.075126 0.044666 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 6364.319 5788.537 0.103615 0.075047 0.044638 L 2(2) 6213.359 5911.447 0.103564 0.075050 0.044638 H 3(2) 6199.261 5851.956 0.103564 0.075052 0.044639 4(2) 6151.520 5643.661 0.103612 0.075048 0.044643 5(2) 3767.584 3701.904 0.103528 0.074810 0.044539 6(2) 3633.368 3571.416 0.103510 0.074827 0.044550 7(2) 3031.119 2958.894 0.103670 0.075215 0.044740 8(2) 2975.056 2911.084 0.103619 0.075070 0.044677 9(2) 2950.587 2864.001 0.103037 0.074939 0.044509 10(2) 2927.530 2865.826 0.103664 0.075083 0.044700 11(2) 2877.777 2791.498 0.102998 0.075032 0.044558 12(2) 2665.051 2588.141 0.103411 0.074875 0.044495 13(2) 2649.409 2595.585 0.103523 0.075011 0.044531 14(2) 2586.408 2528.629 0.103529 0.075103 0.044533 15(2) 2294.147 2217.865 0.103493 0.074949 0.044578 16(2) 2208.296 2156.830 0.102869 0.075060 0.044492 17(2) 2061.121 2015.654 0.103628 0.074975 0.044625 18(2) 1939.390 1895.355 0.103319 0.075029 0.044536 19(2) 1451.354 1433.575 0.103386 0.075016 0.044593 20(2) 1371.492 1353.370 0.103697 0.075099 0.044623 21(2) 1213.011 1199.017 0.103613 0.075070 0.044691 22(2) 1147.926 1143.852 0.103582 0.075141 0.044500 23(2) 787.304 749.322 0.103905 0.075098 0.044637 24(2) 576.325 470.618 0.103739 0.075355 0.044591 H 25(2) 6311.783 5947.304 0.103586 0.075054 0.044635 26(2) 6296.606 5696.281 0.103654 0.075049 0.044647 L 27(2) 6280.756 5747.316 0.103582 0.075059 0.044636 H 28(2) 2991.066 2913.630 0.104315 0.074940 0.044656 29(2) 2515.213 2461.560 0.103529 0.074982 0.044666 30(2) 2357.691 2314.733 0.103592 0.075118 0.044641 31(2) 2324.024 2294.624 0.103369 0.075050 0.044615 32(2) 2068.603 2041.000 0.103497 0.075034 0.044630 33(2) 1686.604 1683.492 0.103543 0.075039 0.044634 34(2) 1175.420 1162.775 0.103609 0.075064 0.044662 35(2) 1165.786 1159.053 0.103457 0.075085 0.044669 36(2) 440.812 431.191 0.103730 0.075004 0.044758 37(2) 246.653 244.318 0.103195 0.075092 0.044750 38(2) 177.662 230.128 0.103628 0.075087 0.044772 39(2) 107.487 -618.954 0.103641 0.075166 0.044683 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6288.839 5893.207 0.103590 0.075048 0.044638 3(1) 1(1) 6281.790 5876.331 0.103590 0.075049 0.044638 3(1) 2(1) 6206.310 5796.058 0.103564 0.075051 0.044638 4(1) 1(1) 6257.919 5712.407 0.103614 0.075048 0.044640 4(1) 2(1) 6182.439 5799.258 0.103588 0.075049 0.044640 4(1) 3(1) 6175.390 5782.391 0.103588 0.075050 0.044641 5(1) 1(1) 5065.951 4802.817 0.103572 0.074929 0.044589 5(1) 2(1) 4990.471 4800.772 0.103546 0.074930 0.044589 5(1) 3(1) 4983.422 4784.079 0.103546 0.074931 0.044589 5(1) 4(1) 4959.552 4708.733 0.103570 0.074929 0.044591 6(1) 1(1) 4998.844 4737.853 0.103563 0.074937 0.044594 6(1) 2(1) 4923.364 4735.276 0.103537 0.074939 0.044594 6(1) 3(1) 4916.314 4719.469 0.103537 0.074940 0.044594 6(1) 4(1) 4892.444 4643.907 0.103561 0.074938 0.044596 6(1) 5(1) 3700.476 3627.037 0.103519 0.074819 0.044544 7(1) 1(1) 4697.719 4418.078 0.103643 0.075131 0.044689 7(1) 2(1) 4622.239 4421.653 0.103617 0.075132 0.044689 7(1) 3(1) 4615.190 4404.769 0.103617 0.075133 0.044689 7(1) 4(1) 4591.319 4311.727 0.103641 0.075131 0.044691 7(1) 5(1) 3399.351 3330.971 0.103599 0.075013 0.044640 7(1) 6(1) 3332.244 3265.952 0.103590 0.075021 0.044645 8(1) 1(1) 4669.688 4404.314 0.103617 0.075059 0.044657 8(1) 2(1) 4594.208 4406.853 0.103592 0.075060 0.044657 8(1) 3(1) 4587.158 4375.623 0.103592 0.075061 0.044658 8(1) 4(1) 4563.288 4311.459 0.103616 0.075059 0.044660 8(1) 5(1) 3371.320 3313.537 0.103574 0.074940 0.044608 8(1) 6(1) 3304.212 3248.312 0.103565 0.074949 0.044613 8(1) 7(1) 3003.088 2933.688 0.103645 0.075143 0.044708 9(1) 1(1) 4657.453 4371.996 0.103326 0.074993 0.044573 9(1) 2(1) 4581.973 4381.241 0.103300 0.074994 0.044573 9(1) 3(1) 4574.924 4364.047 0.103300 0.074995 0.044574 9(1) 4(1) 4551.053 4287.375 0.103324 0.074993 0.044576 9(1) 5(1) 3359.085 3289.837 0.103282 0.074875 0.044524 9(1) 6(1) 3291.978 3224.285 0.103273 0.074883 0.044529 9(1) 7(1) 2990.853 2909.396 0.103353 0.075077 0.044624 9(1) 8(1) 2962.822 2889.743 0.103328 0.075005 0.044593 10(1) 1(1) 4645.925 4383.448 0.103640 0.075065 0.044669 10(1) 2(1) 4570.445 4379.798 0.103614 0.075066 0.044669 10(1) 3(1) 4563.395 4353.682 0.103614 0.075067 0.044669 10(1) 4(1) 4539.525 4289.619 0.103638 0.075065 0.044671 10(1) 5(1) 3347.557 3291.390 0.103596 0.074947 0.044620 10(1) 6(1) 3280.449 3226.362 0.103587 0.074955 0.044625 10(1) 7(1) 2979.325 2911.872 0.103667 0.075149 0.044720 H 10(1) 8(1) 2951.293 2865.003 0.103642 0.075077 0.044688 10(1) 9(1) 2939.059 2868.453 0.103350 0.075011 0.044604 11(1) 1(1) 4621.048 4337.809 0.103307 0.075039 0.044598 11(1) 2(1) 4545.568 4346.850 0.103281 0.075041 0.044598 11(1) 3(1) 4538.519 4329.963 0.103281 0.075042 0.044598 11(1) 4(1) 4514.648 4262.793 0.103305 0.075040 0.044600 11(1) 5(1) 3322.680 3256.135 0.103263 0.074921 0.044549 11(1) 6(1) 3255.573 3190.794 0.103254 0.074929 0.044554 11(1) 7(1) 2954.448 2871.916 0.103334 0.075123 0.044649 11(1) 8(1) 2926.417 2858.384 0.103309 0.075051 0.044617 11(1) 9(1) 2914.182 2827.866 0.103017 0.074985 0.044533 11(1) 10(1) 2902.653 2837.101 0.103331 0.075057 0.044629 12(1) 1(1) 4514.685 4241.533 0.103513 0.074961 0.044566 12(1) 2(1) 4439.205 4243.510 0.103487 0.074962 0.044566 12(1) 3(1) 4432.156 4227.017 0.103488 0.074963 0.044567 12(1) 4(1) 4408.285 4148.705 0.103512 0.074961 0.044569 12(1) 5(1) 3216.317 3149.142 0.103470 0.074843 0.044517 12(1) 6(1) 3149.210 3085.298 0.103461 0.074851 0.044522 12(1) 7(1) 2848.085 2770.712 0.103541 0.075045 0.044617 12(1) 8(1) 2820.054 2753.034 0.103515 0.074973 0.044586 12(1) 9(1) 2807.819 2726.945 0.103224 0.074907 0.044502 12(1) 10(1) 2796.291 2731.735 0.103538 0.074979 0.044597 12(1) 11(1) 2771.414 2694.972 0.103205 0.074953 0.044526 13(1) 1(1) 4506.864 4245.213 0.103569 0.075029 0.044584 13(1) 2(1) 4431.384 4246.125 0.103543 0.075030 0.044584 13(1) 3(1) 4424.335 4230.302 0.103543 0.075031 0.044585 13(1) 4(1) 4400.464 4152.075 0.103567 0.075029 0.044587 13(1) 5(1) 3208.496 3152.755 0.103525 0.074911 0.044535 13(1) 6(1) 3141.388 3088.954 0.103516 0.074919 0.044540 13(1) 7(1) 2840.264 2774.422 0.103596 0.075113 0.044635 13(1) 8(1) 2812.232 2757.114 0.103571 0.075041 0.044604 13(1) 9(1) 2799.998 2732.378 0.103280 0.074975 0.044520 13(1) 10(1) 2788.469 2735.385 0.103593 0.075047 0.044615 13(1) 11(1) 2763.593 2699.152 0.103260 0.075021 0.044544 13(1) 12(1) 2657.230 2589.784 0.103467 0.074943 0.044513 14(1) 1(1) 4475.363 4215.064 0.103572 0.075075 0.044586 14(1) 2(1) 4399.883 4217.881 0.103547 0.075076 0.044586 14(1) 3(1) 4392.834 4201.463 0.103547 0.075077 0.044586 14(1) 4(1) 4368.964 4121.105 0.103571 0.075075 0.044588 14(1) 5(1) 3176.996 3121.630 0.103529 0.074956 0.044536 14(1) 6(1) 3109.888 3056.881 0.103520 0.074965 0.044541 14(1) 7(1) 2808.763 2743.391 0.103600 0.075159 0.044637 14(1) 8(1) 2780.732 2724.254 0.103574 0.075086 0.044605 14(1) 9(1) 2768.497 2701.438 0.103283 0.075021 0.044521 14(1) 10(1) 2756.969 2702.078 0.103597 0.075093 0.044616 14(1) 11(1) 2732.092 2668.148 0.103264 0.075067 0.044546 14(1) 12(1) 2625.730 2559.371 0.103470 0.074989 0.044514 14(1) 13(1) 2617.908 2559.204 0.103526 0.075057 0.044532 15(1) 1(1) 4329.233 4052.681 0.103554 0.074998 0.044608 15(1) 2(1) 4253.753 4055.380 0.103529 0.075000 0.044608 15(1) 3(1) 4246.704 4038.494 0.103529 0.075000 0.044609 15(1) 4(1) 4222.833 3961.437 0.103553 0.074999 0.044611 15(1) 5(1) 3030.865 2965.408 0.103511 0.074880 0.044559 15(1) 6(1) 2963.757 2899.589 0.103502 0.074888 0.044564 15(1) 7(1) 2662.633 2585.082 0.103582 0.075082 0.044659 15(1) 8(1) 2634.601 2567.690 0.103556 0.075010 0.044627 15(1) 9(1) 2622.367 2540.425 0.103265 0.074944 0.044544 15(1) 10(1) 2610.838 2546.127 0.103579 0.075016 0.044639 15(1) 11(1) 2585.962 2508.494 0.103246 0.074990 0.044568 15(1) 12(1) 2479.599 2403.331 0.103452 0.074912 0.044537 15(1) 13(1) 2471.778 2408.134 0.103508 0.074980 0.044554 15(1) 14(1) 2440.277 2377.219 0.103511 0.075026 0.044556 16(1) 1(1) 4286.308 4028.750 0.103242 0.075054 0.044565 16(1) 2(1) 4210.828 4026.771 0.103216 0.075055 0.044565 16(1) 3(1) 4203.778 4009.879 0.103216 0.075056 0.044565 16(1) 4(1) 4179.908 3934.514 0.103240 0.075054 0.044567 16(1) 5(1) 2987.940 2933.986 0.103198 0.074935 0.044516 16(1) 6(1) 2920.832 2870.817 0.103189 0.074944 0.044521 16(1) 7(1) 2619.708 2555.030 0.103269 0.075138 0.044616 16(1) 8(1) 2591.676 2537.859 0.103244 0.075065 0.044584 16(1) 9(1) 2579.441 2511.876 0.102953 0.075000 0.044500 16(1) 10(1) 2567.913 2516.501 0.103266 0.075072 0.044596 16(1) 11(1) 2543.036 2476.353 0.102933 0.075046 0.044525 16(1) 12(1) 2436.674 2374.012 0.103140 0.074968 0.044493 16(1) 13(1) 2428.852 2378.308 0.103196 0.075036 0.044511 16(1) 14(1) 2397.352 2346.284 0.103199 0.075081 0.044512 16(1) 15(1) 2251.221 2187.416 0.103181 0.075005 0.044535 17(1) 1(1) 4212.720 3958.379 0.103622 0.075011 0.044631 17(1) 2(1) 4137.240 3956.119 0.103596 0.075012 0.044631 17(1) 3(1) 4130.191 3939.045 0.103596 0.075013 0.044632 17(1) 4(1) 4106.320 3864.406 0.103620 0.075011 0.044634 17(1) 5(1) 2914.352 2865.473 0.103578 0.074893 0.044582 17(1) 6(1) 2847.245 2800.705 0.103569 0.074901 0.044587 17(1) 7(1) 2546.120 2486.736 0.103649 0.075095 0.044682 17(1) 8(1) 2518.089 2468.923 0.103624 0.075023 0.044651 17(1) 9(1) 2505.854 2445.390 0.103332 0.074957 0.044567 17(1) 10(1) 2494.325 2446.275 0.103646 0.075029 0.044662 17(1) 11(1) 2469.449 2411.692 0.103313 0.075003 0.044591 17(1) 12(1) 2363.086 2307.133 0.103520 0.074925 0.044560 17(1) 13(1) 2355.265 2308.502 0.103575 0.074993 0.044578 17(1) 14(1) 2323.764 2274.267 0.103579 0.075039 0.044579 17(1) 15(1) 2177.634 2120.829 0.103561 0.074962 0.044602 17(1) 16(1) 2134.708 2091.011 0.103248 0.075017 0.044558 18(1) 1(1) 4151.855 3889.339 0.103467 0.075038 0.044587 18(1) 2(1) 4076.375 3893.465 0.103441 0.075040 0.044587 18(1) 3(1) 4069.325 3876.586 0.103441 0.075041 0.044587 18(1) 4(1) 4045.455 3798.373 0.103465 0.075039 0.044589 18(1) 5(1) 2853.487 2801.982 0.103423 0.074920 0.044538 18(1) 6(1) 2786.379 2736.703 0.103414 0.074928 0.044543 18(1) 7(1) 2485.254 2422.532 0.103494 0.075122 0.044638 18(1) 8(1) 2457.223 2405.747 0.103469 0.075050 0.044606 18(1) 9(1) 2444.988 2380.148 0.103178 0.074984 0.044522 18(1) 10(1) 2433.460 2384.030 0.103491 0.075056 0.044618 18(1) 11(1) 2408.583 2349.063 0.103158 0.075030 0.044547 18(1) 12(1) 2302.221 2236.592 0.103365 0.074952 0.044515 18(1) 13(1) 2294.399 2244.662 0.103421 0.075020 0.044533 18(1) 14(1) 2262.899 2215.323 0.103424 0.075066 0.044535 18(1) 15(1) 2116.768 2055.902 0.103406 0.074989 0.044557 18(1) 16(1) 2073.843 2027.211 0.103094 0.075045 0.044514 18(1) 17(1) 2000.255 1958.810 0.103473 0.075002 0.044580 19(1) 1(1) 3907.836 3664.282 0.103500 0.075031 0.044615 19(1) 2(1) 3832.356 3662.769 0.103475 0.075033 0.044615 19(1) 3(1) 3825.307 3645.877 0.103475 0.075034 0.044616 19(1) 4(1) 3801.437 3570.342 0.103499 0.075032 0.044618 19(1) 5(1) 2609.469 2572.330 0.103457 0.074913 0.044566 19(1) 6(1) 2542.361 2507.133 0.103448 0.074922 0.044571 19(1) 7(1) 2241.236 2192.239 0.103528 0.075115 0.044666 19(1) 8(1) 2213.205 2175.142 0.103503 0.075043 0.044635 19(1) 9(1) 2200.970 2151.193 0.103211 0.074977 0.044551 19(1) 10(1) 2189.442 2153.049 0.103525 0.075049 0.044646 19(1) 11(1) 2164.565 2114.828 0.103192 0.075024 0.044575 19(1) 12(1) 2058.202 2012.738 0.103398 0.074945 0.044544 19(1) 13(1) 2050.381 2016.488 0.103454 0.075013 0.044562 19(1) 14(1) 2018.881 1983.500 0.103457 0.075059 0.044563 19(1) 15(1) 1872.750 1825.497 0.103439 0.074983 0.044585 19(1) 16(1) 1829.825 1794.418 0.103127 0.075038 0.044542 19(1) 17(1) 1756.237 1727.754 0.103507 0.074995 0.044609 19(1) 18(1) 1695.372 1662.797 0.103352 0.075023 0.044564 20(1) 1(1) 3867.905 3624.015 0.103656 0.075073 0.044631 20(1) 2(1) 3792.425 3622.676 0.103631 0.075074 0.044631 20(1) 3(1) 3785.376 3605.856 0.103631 0.075075 0.044631 20(1) 4(1) 3761.506 3530.156 0.103655 0.075073 0.044633 20(1) 5(1) 2569.538 2532.465 0.103613 0.074954 0.044581 20(1) 6(1) 2502.430 2468.529 0.103604 0.074963 0.044586 20(1) 7(1) 2201.305 2152.709 0.103684 0.075157 0.044682 20(1) 8(1) 2173.274 2134.825 0.103658 0.075084 0.044650 20(1) 9(1) 2161.039 2110.522 0.103367 0.075019 0.044566 20(1) 10(1) 2149.511 2112.900 0.103681 0.075091 0.044661 20(1) 11(1) 2124.634 2077.688 0.103348 0.075065 0.044591 20(1) 12(1) 2018.272 1972.796 0.103554 0.074987 0.044559 20(1) 13(1) 2010.450 1976.135 0.103610 0.075055 0.044577 20(1) 14(1) 1978.950 1942.932 0.103613 0.075101 0.044578 20(1) 15(1) 1832.819 1784.203 0.103595 0.075024 0.044601 20(1) 16(1) 1789.894 1754.196 0.103283 0.075079 0.044558 20(1) 17(1) 1716.306 1685.840 0.103663 0.075037 0.044624 20(1) 18(1) 1655.441 1624.844 0.103508 0.075064 0.044580 20(1) 19(1) 1411.423 1393.786 0.103542 0.075057 0.044608 21(1) 1(1) 3788.665 3546.831 0.103614 0.075059 0.044664 21(1) 2(1) 3713.185 3545.403 0.103588 0.075060 0.044664 21(1) 3(1) 3706.136 3528.521 0.103589 0.075061 0.044665 21(1) 4(1) 3682.265 3452.888 0.103613 0.075059 0.044667 21(1) 5(1) 2490.297 2453.632 0.103571 0.074940 0.044615 21(1) 6(1) 2423.190 2389.756 0.103562 0.074949 0.044620 21(1) 7(1) 2122.065 2074.936 0.103642 0.075143 0.044715 21(1) 8(1) 2094.034 2057.881 0.103616 0.075070 0.044684 21(1) 9(1) 2081.799 2033.928 0.103325 0.075005 0.044600 21(1) 10(1) 2070.271 2035.807 0.103639 0.075077 0.044695 21(1) 11(1) 2045.394 2000.366 0.103306 0.075051 0.044624 21(1) 12(1) 1939.031 1893.872 0.103512 0.074973 0.044593 21(1) 13(1) 1931.210 1898.278 0.103568 0.075041 0.044611 21(1) 14(1) 1899.709 1867.794 0.103571 0.075086 0.044612 21(1) 15(1) 1753.579 1708.031 0.103553 0.075010 0.044635 21(1) 16(1) 1710.654 1679.241 0.103241 0.075065 0.044591 21(1) 17(1) 1637.066 1610.507 0.103621 0.075023 0.044658 21(1) 18(1) 1576.201 1547.378 0.103466 0.075050 0.044613 21(1) 19(1) 1332.182 1314.827 0.103499 0.075043 0.044642 21(1) 20(1) 1292.252 1276.098 0.103655 0.075084 0.044657 22(1) 1(1) 3756.123 3518.253 0.103599 0.075094 0.044569 22(1) 2(1) 3680.643 3517.076 0.103573 0.075095 0.044569 22(1) 3(1) 3673.593 3500.225 0.103573 0.075096 0.044569 22(1) 4(1) 3649.723 3424.376 0.103597 0.075094 0.044571 22(1) 5(1) 2457.755 2423.901 0.103555 0.074976 0.044520 22(1) 6(1) 2390.647 2359.067 0.103546 0.074984 0.044525 22(1) 7(1) 2089.523 2046.432 0.103626 0.075178 0.044620 22(1) 8(1) 2061.491 2029.436 0.103601 0.075106 0.044588 22(1) 9(1) 2049.257 2005.648 0.103310 0.075040 0.044504 22(1) 10(1) 2037.728 2007.310 0.103623 0.075112 0.044600 22(1) 11(1) 2012.851 1972.306 0.103290 0.075086 0.044529 22(1) 12(1) 1906.489 1869.666 0.103497 0.075008 0.044497 22(1) 13(1) 1898.667 1872.293 0.103553 0.075076 0.044515 22(1) 14(1) 1867.167 1838.540 0.103556 0.075122 0.044516 22(1) 15(1) 1721.036 1680.079 0.103538 0.075045 0.044539 22(1) 16(1) 1678.111 1647.739 0.103226 0.075101 0.044496 22(1) 17(1) 1604.523 1581.700 0.103605 0.075058 0.044562 22(1) 18(1) 1543.658 1521.194 0.103451 0.075085 0.044518 22(1) 19(1) 1299.640 1283.977 0.103484 0.075078 0.044546 22(1) 20(1) 1259.709 1248.288 0.103640 0.075120 0.044562 22(1) 21(1) 1180.469 1171.054 0.103598 0.075106 0.044595 23(1) 1(1) 3575.812 3321.476 0.103760 0.075073 0.044638 23(1) 2(1) 3500.332 3321.098 0.103734 0.075074 0.044637 23(1) 3(1) 3493.282 3304.197 0.103735 0.075075 0.044638 23(1) 4(1) 3469.412 3228.344 0.103759 0.075073 0.044640 23(1) 5(1) 2277.444 2229.277 0.103716 0.074954 0.044588 23(1) 6(1) 2210.336 2163.750 0.103708 0.074963 0.044593 23(1) 7(1) 1909.211 1850.215 0.103788 0.075156 0.044688 23(1) 8(1) 1881.180 1833.067 0.103762 0.075084 0.044657 23(1) 9(1) 1868.945 1806.641 0.103471 0.075018 0.044573 23(1) 10(1) 1857.417 1811.641 0.103785 0.075090 0.044668 23(1) 11(1) 1832.540 1771.884 0.103451 0.075065 0.044598 23(1) 12(1) 1726.178 1666.682 0.103658 0.074986 0.044566 23(1) 13(1) 1718.356 1673.639 0.103714 0.075054 0.044584 23(1) 14(1) 1686.856 1642.778 0.103717 0.075100 0.044585 23(1) 15(1) 1540.725 1483.199 0.103699 0.075024 0.044608 23(1) 16(1) 1497.800 1456.176 0.103387 0.075079 0.044564 23(1) 17(1) 1424.212 1386.701 0.103767 0.075036 0.044631 23(1) 18(1) 1363.347 1325.771 0.103612 0.075064 0.044587 H 23(1) 19(1) 1119.329 1096.141 0.103645 0.075057 0.044615 23(1) 20(1) 1079.398 1052.627 0.103801 0.075098 0.044630 23(1) 21(1) 1000.158 974.542 0.103759 0.075084 0.044664 23(1) 22(1) 967.615 945.152 0.103744 0.075119 0.044568 24(1) 1(1) 3470.322 3180.461 0.103677 0.075201 0.044614 24(1) 2(1) 3394.842 3185.021 0.103651 0.075202 0.044614 24(1) 3(1) 3387.793 3168.114 0.103651 0.075203 0.044615 24(1) 4(1) 3363.922 3090.565 0.103675 0.075202 0.044617 24(1) 5(1) 2171.954 2095.312 0.103633 0.075083 0.044565 24(1) 6(1) 2104.847 2029.822 0.103624 0.075091 0.044570 24(1) 7(1) 1803.722 1714.601 0.103704 0.075285 0.044665 24(1) 8(1) 1775.691 1697.378 0.103679 0.075213 0.044634 24(1) 9(1) 1763.456 1670.015 0.103388 0.075147 0.044550 24(1) 10(1) 1751.928 1675.868 0.103701 0.075219 0.044645 24(1) 11(1) 1727.051 1638.788 0.103368 0.075193 0.044574 24(1) 12(1) 1620.688 1534.746 0.103575 0.075115 0.044543 24(1) 13(1) 1612.867 1538.266 0.103631 0.075183 0.044561 24(1) 14(1) 1581.366 1507.284 0.103634 0.075229 0.044562 24(1) 15(1) 1435.236 1343.598 0.103616 0.075152 0.044584 24(1) 16(1) 1392.311 1319.542 0.103304 0.075208 0.044541 24(1) 17(1) 1318.723 1250.571 0.103683 0.075165 0.044608 24(1) 18(1) 1257.858 1184.537 0.103529 0.075192 0.044563 24(1) 19(1) 1013.839 956.055 0.103562 0.075185 0.044592 24(1) 20(1) 973.908 917.133 0.103718 0.075227 0.044607 24(1) 21(1) 894.668 838.857 0.103676 0.075213 0.044641 24(1) 22(1) 862.126 810.432 0.103661 0.075248 0.044545 24(1) 23(1) 681.815 607.415 0.103822 0.075226 0.044614 25(1) 1(1) 6338.051 5923.083 0.103601 0.075051 0.044637 25(1) 2(1) 6262.571 5840.726 0.103575 0.075052 0.044637 25(1) 3(1) 6255.522 5820.727 0.103575 0.075053 0.044637 25(1) 4(1) 6231.651 5829.134 0.103599 0.075051 0.044639 25(1) 5(1) 5039.683 4831.339 0.103557 0.074932 0.044587 25(1) 6(1) 4972.576 4766.432 0.103548 0.074941 0.044592 25(1) 7(1) 4671.451 4451.469 0.103628 0.075134 0.044688 25(1) 8(1) 4643.420 4425.815 0.103603 0.075062 0.044656 25(1) 9(1) 4631.185 4409.323 0.103311 0.074997 0.044572 25(1) 10(1) 4619.656 4402.423 0.103625 0.075068 0.044667 25(1) 11(1) 4594.780 4376.679 0.103292 0.075043 0.044597 25(1) 12(1) 4488.417 4271.850 0.103499 0.074964 0.044565 25(1) 13(1) 4480.596 4273.212 0.103554 0.075033 0.044583 25(1) 14(1) 4449.095 4243.035 0.103558 0.075078 0.044584 25(1) 15(1) 4302.965 4085.007 0.103540 0.075002 0.044607 25(1) 16(1) 4260.039 4056.785 0.103227 0.075057 0.044564 25(1) 17(1) 4186.452 3985.765 0.103607 0.075014 0.044630 25(1) 18(1) 4125.586 3923.324 0.103452 0.075042 0.044586 25(1) 19(1) 3881.568 3692.798 0.103486 0.075035 0.044614 25(1) 20(1) 3841.637 3652.790 0.103642 0.075076 0.044629 25(1) 21(1) 3762.397 3575.294 0.103600 0.075062 0.044663 25(1) 22(1) 3729.855 3547.053 0.103584 0.075098 0.044568 25(1) 23(1) 3549.543 3350.967 0.103746 0.075076 0.044636 25(1) 24(1) 3444.054 3214.863 0.103662 0.075205 0.044613 26(1) 1(1) 6330.463 5806.919 0.103634 0.075048 0.044643 26(1) 2(1) 6254.983 5850.527 0.103609 0.075050 0.044643 26(1) 3(1) 6247.933 5833.670 0.103609 0.075050 0.044643 26(1) 4(1) 6224.063 5609.882 0.103633 0.075049 0.044645 26(1) 5(1) 5032.095 4760.411 0.103591 0.074930 0.044593 26(1) 6(1) 4964.987 4695.398 0.103582 0.074938 0.044598 26(1) 7(1) 4663.862 4361.238 0.103662 0.075132 0.044694 26(1) 8(1) 4635.831 4362.329 0.103637 0.075060 0.044662 26(1) 9(1) 4623.596 4335.132 0.103345 0.074994 0.044578 26(1) 10(1) 4612.068 4340.752 0.103659 0.075066 0.044674 26(1) 11(1) 4587.191 4300.982 0.103326 0.075040 0.044603 26(1) 12(1) 4480.829 4199.088 0.103532 0.074962 0.044571 26(1) 13(1) 4473.007 4202.763 0.103588 0.075030 0.044589 26(1) 14(1) 4441.507 4172.462 0.103591 0.075076 0.044590 26(1) 15(1) 4295.376 4012.526 0.103573 0.074999 0.044613 26(1) 16(1) 4252.451 3986.625 0.103261 0.075055 0.044570 26(1) 17(1) 4178.863 3915.687 0.103641 0.075012 0.044636 26(1) 18(1) 4117.998 3849.270 0.103486 0.075039 0.044592 26(1) 19(1) 3873.980 3621.894 0.103520 0.075033 0.044620 26(1) 20(1) 3834.049 3581.433 0.103676 0.075074 0.044635 26(1) 21(1) 3754.809 3504.245 0.103633 0.075060 0.044669 26(1) 22(1) 3722.266 3475.665 0.103618 0.075095 0.044574 26(1) 23(1) 3541.955 3279.970 0.103779 0.075074 0.044642 26(1) 24(1) 3436.466 3143.688 0.103696 0.075202 0.044619 26(1) 25(1) 6304.194 5880.405 0.103620 0.075052 0.044641 27(1) 1(1) 6322.538 5907.655 0.103599 0.075053 0.044637 27(1) 2(1) 6247.058 5821.743 0.103573 0.075054 0.044637 27(1) 3(1) 6240.008 5808.380 0.103573 0.075055 0.044637 27(1) 4(1) 6216.138 5813.700 0.103597 0.075054 0.044639 27(1) 5(1) 5024.170 4815.780 0.103555 0.074935 0.044588 27(1) 6(1) 4957.062 4750.989 0.103546 0.074943 0.044593 27(1) 7(1) 4655.938 4436.033 0.103626 0.075137 0.044688 27(1) 8(1) 4627.906 4410.942 0.103601 0.075065 0.044656 27(1) 9(1) 4615.671 4393.996 0.103309 0.074999 0.044572 27(1) 10(1) 4604.143 4386.876 0.103623 0.075071 0.044668 27(1) 11(1) 4579.266 4361.248 0.103290 0.075045 0.044597 27(1) 12(1) 4472.904 4256.520 0.103497 0.074967 0.044565 27(1) 13(1) 4465.082 4257.886 0.103552 0.075035 0.044583 27(1) 14(1) 4433.582 4227.889 0.103556 0.075081 0.044584 27(1) 15(1) 4287.451 4069.546 0.103538 0.075004 0.044607 27(1) 16(1) 4244.526 4041.317 0.103225 0.075060 0.044564 27(1) 17(1) 4170.938 3970.198 0.103605 0.075017 0.044630 27(1) 18(1) 4110.073 3907.871 0.103450 0.075044 0.044586 27(1) 19(1) 3866.055 3677.341 0.103484 0.075037 0.044614 27(1) 20(1) 3826.124 3637.385 0.103640 0.075079 0.044630 27(1) 21(1) 3746.884 3559.846 0.103598 0.075065 0.044663 27(1) 22(1) 3714.341 3531.559 0.103582 0.075100 0.044568 27(1) 23(1) 3534.030 3335.493 0.103744 0.075079 0.044636 27(1) 24(1) 3428.541 3199.381 0.103660 0.075207 0.044613 27(1) 25(1) 6296.269 5850.086 0.103584 0.075057 0.044636 27(1) 26(1) 6288.681 5864.970 0.103618 0.075054 0.044642 28(1) 1(1) 4677.693 4381.056 0.103965 0.074994 0.044647 28(1) 2(1) 4602.213 4397.376 0.103940 0.074995 0.044647 28(1) 3(1) 4595.163 4380.500 0.103940 0.074996 0.044647 28(1) 4(1) 4571.293 4285.266 0.103964 0.074994 0.044649 28(1) 5(1) 3379.325 3306.960 0.103922 0.074875 0.044598 28(1) 6(1) 3312.217 3241.805 0.103913 0.074884 0.044603 28(1) 7(1) 3011.093 2921.165 0.103993 0.075078 0.044698 28(1) 8(1) 2983.061 2908.359 0.103967 0.075005 0.044666 28(1) 9(1) 2970.827 2881.527 0.103676 0.074940 0.044582 28(1) 10(1) 2959.298 2887.786 0.103990 0.075012 0.044678 28(1) 11(1) 2934.422 2847.904 0.103657 0.074986 0.044607 28(1) 12(1) 2828.059 2746.652 0.103863 0.074908 0.044575 28(1) 13(1) 2820.237 2749.872 0.103919 0.074976 0.044593 28(1) 14(1) 2788.737 2719.145 0.103922 0.075021 0.044594 28(1) 15(1) 2642.606 2559.895 0.103904 0.074945 0.044617 28(1) 16(1) 2599.681 2531.403 0.103592 0.075000 0.044574 28(1) 17(1) 2526.094 2462.483 0.103972 0.074957 0.044640 28(1) 18(1) 2465.228 2397.356 0.103817 0.074985 0.044596 28(1) 19(1) 2221.210 2168.186 0.103850 0.074978 0.044624 28(1) 20(1) 2181.279 2128.424 0.104006 0.075019 0.044640 28(1) 21(1) 2102.039 2051.130 0.103964 0.075005 0.044673 28(1) 22(1) 2069.496 2022.572 0.103949 0.075041 0.044578 28(1) 23(1) 1889.185 1826.523 0.104110 0.075019 0.044646 28(1) 24(1) 1783.696 1690.580 0.104027 0.075148 0.044623 28(1) 25(1) 4651.425 4427.249 0.103951 0.074997 0.044646 28(1) 26(1) 4643.836 4343.766 0.103984 0.074995 0.044652 28(1) 27(1) 4635.911 4411.815 0.103949 0.075000 0.044646 29(1) 1(1) 4439.766 4180.268 0.103572 0.075015 0.044652 29(1) 2(1) 4364.286 4174.263 0.103546 0.075016 0.044652 29(1) 3(1) 4357.237 4157.868 0.103546 0.075017 0.044652 29(1) 4(1) 4333.367 4086.323 0.103570 0.075015 0.044654 29(1) 5(1) 3141.398 3087.933 0.103528 0.074896 0.044603 29(1) 6(1) 3074.291 3022.418 0.103519 0.074905 0.044608 29(1) 7(1) 2773.166 2708.792 0.103599 0.075099 0.044703 29(1) 8(1) 2745.135 2689.420 0.103574 0.075026 0.044671 29(1) 9(1) 2732.900 2667.259 0.103283 0.074961 0.044587 29(1) 10(1) 2721.372 2666.755 0.103596 0.075033 0.044683 29(1) 11(1) 2696.495 2633.928 0.103263 0.075007 0.044612 29(1) 12(1) 2590.132 2527.549 0.103470 0.074929 0.044580 29(1) 13(1) 2582.311 2529.052 0.103526 0.074997 0.044598 29(1) 14(1) 2550.811 2490.221 0.103529 0.075043 0.044600 29(1) 15(1) 2404.680 2342.705 0.103511 0.074966 0.044622 29(1) 16(1) 2361.755 2313.469 0.103199 0.075021 0.044579 29(1) 17(1) 2288.167 2238.668 0.103578 0.074979 0.044646 29(1) 18(1) 2227.302 2180.414 0.103424 0.075006 0.044601 29(1) 19(1) 1983.283 1949.445 0.103457 0.074999 0.044629 29(1) 20(1) 1943.353 1907.715 0.103613 0.075041 0.044645 29(1) 21(1) 1864.112 1832.666 0.103571 0.075026 0.044678 29(1) 22(1) 1831.570 1804.408 0.103556 0.075062 0.044583 29(1) 23(1) 1651.259 1608.443 0.103717 0.075040 0.044652 29(1) 24(1) 1545.769 1472.616 0.103634 0.075169 0.044628 29(1) 25(1) 4413.498 4205.546 0.103557 0.075018 0.044651 29(1) 26(1) 4405.910 4137.606 0.103591 0.075016 0.044657 29(1) 27(1) 4397.985 4191.216 0.103555 0.075021 0.044651 29(1) 28(1) 2753.140 2684.521 0.103922 0.074961 0.044661 30(1) 1(1) 4361.005 4105.336 0.103604 0.075082 0.044640 30(1) 2(1) 4285.525 4100.586 0.103578 0.075084 0.044640 30(1) 3(1) 4278.476 4083.746 0.103578 0.075085 0.044640 30(1) 4(1) 4254.606 4011.337 0.103602 0.075083 0.044642 30(1) 5(1) 3062.638 3012.344 0.103560 0.074964 0.044590 30(1) 6(1) 2995.530 2947.854 0.103551 0.074973 0.044595 30(1) 7(1) 2694.405 2633.618 0.103631 0.075166 0.044691 30(1) 8(1) 2666.374 2615.548 0.103606 0.075094 0.044659 30(1) 9(1) 2654.139 2592.533 0.103315 0.075028 0.044575 30(1) 10(1) 2642.611 2593.109 0.103628 0.075100 0.044670 30(1) 11(1) 2617.734 2558.884 0.103295 0.075075 0.044600 30(1) 12(1) 2511.371 2451.758 0.103502 0.074996 0.044568 30(1) 13(1) 2503.550 2454.192 0.103558 0.075064 0.044586 30(1) 14(1) 2472.050 2420.724 0.103561 0.075110 0.044587 30(1) 15(1) 2325.919 2267.004 0.103543 0.075033 0.044610 30(1) 16(1) 2282.994 2236.837 0.103231 0.075089 0.044566 30(1) 17(1) 2209.406 2166.559 0.103610 0.075046 0.044633 30(1) 18(1) 2148.541 2105.527 0.103456 0.075073 0.044589 30(1) 19(1) 1904.523 1874.377 0.103489 0.075067 0.044617 30(1) 20(1) 1864.592 1834.371 0.103645 0.075108 0.044632 30(1) 21(1) 1785.351 1756.444 0.103603 0.075094 0.044666 30(1) 22(1) 1752.809 1730.119 0.103587 0.075129 0.044570 30(1) 23(1) 1572.498 1533.656 0.103749 0.075108 0.044639 30(1) 24(1) 1467.008 1397.602 0.103666 0.075236 0.044616 30(1) 25(1) 4334.737 4131.654 0.103589 0.075086 0.044638 30(1) 26(1) 4327.149 4062.640 0.103623 0.075083 0.044644 30(1) 27(1) 4319.224 4116.064 0.103587 0.075088 0.044638 30(1) 28(1) 2674.379 2609.574 0.103954 0.075029 0.044649 30(1) 29(1) 2436.452 2387.402 0.103561 0.075050 0.044654 31(1) 1(1) 4344.172 4091.646 0.103492 0.075048 0.044626 31(1) 2(1) 4268.692 4094.125 0.103466 0.075050 0.044626 31(1) 3(1) 4261.642 4077.248 0.103466 0.075051 0.044627 31(1) 4(1) 4237.772 3995.559 0.103490 0.075049 0.044629 31(1) 5(1) 3045.804 3003.650 0.103448 0.074930 0.044577 31(1) 6(1) 2978.696 2938.712 0.103440 0.074939 0.044582 31(1) 7(1) 2677.572 2616.008 0.103520 0.075132 0.044677 31(1) 8(1) 2649.540 2606.762 0.103494 0.075060 0.044646 31(1) 9(1) 2637.306 2583.166 0.103203 0.074994 0.044562 31(1) 10(1) 2625.777 2584.662 0.103516 0.075066 0.044657 31(1) 11(1) 2600.901 2546.089 0.103183 0.075041 0.044586 31(1) 12(1) 2494.538 2445.015 0.103390 0.074962 0.044555 31(1) 13(1) 2486.716 2448.140 0.103446 0.075030 0.044573 31(1) 14(1) 2455.216 2415.922 0.103449 0.075076 0.044574 31(1) 15(1) 2309.085 2258.781 0.103431 0.074999 0.044596 31(1) 16(1) 2266.160 2226.605 0.103119 0.075055 0.044553 31(1) 17(1) 2192.573 2159.297 0.103499 0.075012 0.044620 31(1) 18(1) 2131.707 2099.682 0.103344 0.075040 0.044575 31(1) 19(1) 1887.689 1864.603 0.103377 0.075033 0.044604 31(1) 20(1) 1847.758 1825.265 0.103533 0.075074 0.044619 31(1) 21(1) 1768.518 1747.778 0.103491 0.075060 0.044653 31(1) 22(1) 1735.975 1720.269 0.103476 0.075095 0.044557 31(1) 23(1) 1555.664 1523.438 0.103637 0.075074 0.044626 31(1) 24(1) 1450.175 1385.938 0.103554 0.075202 0.044603 31(1) 25(1) 4317.904 4124.025 0.103478 0.075052 0.044625 31(1) 26(1) 4310.315 4046.355 0.103511 0.075049 0.044631 31(1) 27(1) 4302.390 4108.589 0.103475 0.075054 0.044625 31(1) 28(1) 2657.545 2596.217 0.103842 0.074995 0.044635 31(1) 29(1) 2419.619 2381.298 0.103449 0.075016 0.044640 31(1) 30(1) 2340.858 2306.338 0.103481 0.075084 0.044628 32(1) 1(1) 4216.461 3968.430 0.103556 0.075040 0.044634 32(1) 2(1) 4140.981 3964.113 0.103531 0.075042 0.044634 32(1) 3(1) 4133.932 3947.607 0.103531 0.075043 0.044635 32(1) 4(1) 4110.061 3874.511 0.103555 0.075041 0.044637 32(1) 5(1) 2918.093 2875.468 0.103513 0.074922 0.044585 32(1) 6(1) 2850.985 2810.013 0.103504 0.074930 0.044590 32(1) 7(1) 2549.861 2496.900 0.103584 0.075124 0.044685 32(1) 8(1) 2521.829 2475.396 0.103558 0.075052 0.044654 32(1) 9(1) 2509.595 2454.699 0.103267 0.074986 0.044570 32(1) 10(1) 2498.066 2454.101 0.103581 0.075058 0.044665 32(1) 11(1) 2473.190 2421.906 0.103248 0.075033 0.044594 32(1) 12(1) 2366.827 2316.479 0.103454 0.074954 0.044563 32(1) 13(1) 2359.006 2320.306 0.103510 0.075022 0.044581 32(1) 14(1) 2327.505 2287.667 0.103513 0.075068 0.044582 32(1) 15(1) 2181.375 2129.681 0.103495 0.074991 0.044604 32(1) 16(1) 2138.449 2099.787 0.103183 0.075047 0.044561 32(1) 17(1) 2064.862 2031.493 0.103563 0.075004 0.044628 32(1) 18(1) 2003.996 1969.921 0.103408 0.075031 0.044583 32(1) 19(1) 1759.978 1737.611 0.103441 0.075025 0.044611 32(1) 20(1) 1720.047 1697.598 0.103597 0.075066 0.044627 32(1) 21(1) 1640.807 1620.513 0.103555 0.075052 0.044661 32(1) 22(1) 1608.264 1592.193 0.103540 0.075087 0.044565 32(1) 23(1) 1427.953 1396.499 0.103701 0.075066 0.044634 32(1) 24(1) 1322.464 1260.677 0.103618 0.075194 0.044611 32(1) 25(1) 4190.193 3994.466 0.103542 0.075044 0.044633 32(1) 26(1) 4182.604 3925.764 0.103575 0.075041 0.044639 32(1) 27(1) 4174.679 3979.290 0.103540 0.075046 0.044633 32(1) 28(1) 2529.834 2472.728 0.103906 0.074987 0.044643 32(1) 29(1) 2291.908 2253.999 0.103513 0.075008 0.044648 32(1) 30(1) 2213.147 2178.362 0.103545 0.075076 0.044636 32(1) 31(1) 2196.313 2169.535 0.103433 0.075042 0.044623 33(1) 1(1) 4025.461 3787.306 0.103579 0.075043 0.044636 33(1) 2(1) 3949.981 3786.128 0.103553 0.075044 0.044636 33(1) 3(1) 3942.932 3768.642 0.103554 0.075045 0.044636 33(1) 4(1) 3919.062 3693.394 0.103578 0.075044 0.044638 33(1) 5(1) 2727.094 2694.218 0.103536 0.074925 0.044587 33(1) 6(1) 2659.986 2628.830 0.103527 0.074933 0.044592 33(1) 7(1) 2358.861 2315.844 0.103607 0.075127 0.044687 33(1) 8(1) 2330.830 2296.304 0.103581 0.075055 0.044655 33(1) 9(1) 2318.595 2275.187 0.103290 0.074989 0.044571 33(1) 10(1) 2307.067 2273.979 0.103604 0.075061 0.044667 33(1) 11(1) 2282.190 2241.445 0.103271 0.075035 0.044596 33(1) 12(1) 2175.828 2134.732 0.103477 0.074957 0.044564 33(1) 13(1) 2168.006 2138.911 0.103533 0.075025 0.044582 33(1) 14(1) 2136.506 2106.715 0.103536 0.075071 0.044584 33(1) 15(1) 1990.375 1949.626 0.103518 0.074994 0.044606 33(1) 16(1) 1947.450 1920.047 0.103206 0.075050 0.044563 33(1) 17(1) 1873.862 1851.192 0.103586 0.075007 0.044629 33(1) 18(1) 1812.997 1787.815 0.103431 0.075034 0.044585 33(1) 19(1) 1568.979 1556.465 0.103464 0.075027 0.044613 33(1) 20(1) 1529.048 1516.946 0.103620 0.075069 0.044629 33(1) 21(1) 1449.808 1439.726 0.103578 0.075055 0.044662 33(1) 22(1) 1417.265 1411.346 0.103563 0.075090 0.044567 33(1) 23(1) 1236.954 1215.273 0.103724 0.075068 0.044636 33(1) 24(1) 1131.464 1079.203 0.103641 0.075197 0.044612 33(1) 25(1) 3999.193 3816.395 0.103565 0.075047 0.044635 33(1) 26(1) 3991.605 3744.660 0.103598 0.075044 0.044641 33(1) 27(1) 3983.680 3800.122 0.103563 0.075049 0.044635 33(1) 28(1) 2338.835 2291.607 0.103929 0.074990 0.044645 33(1) 29(1) 2100.909 2071.360 0.103536 0.075011 0.044650 33(1) 30(1) 2022.148 1999.016 0.103568 0.075078 0.044638 33(1) 31(1) 2005.314 1988.481 0.103456 0.075044 0.044624 33(1) 32(1) 1877.603 1860.301 0.103520 0.075036 0.044632 34(1) 1(1) 3769.870 3528.163 0.103612 0.075056 0.044650 34(1) 2(1) 3694.390 3527.378 0.103586 0.075057 0.044650 34(1) 3(1) 3687.340 3510.408 0.103586 0.075058 0.044650 34(1) 4(1) 3663.470 3434.365 0.103610 0.075056 0.044652 34(1) 5(1) 2471.502 2435.148 0.103568 0.074937 0.044601 34(1) 6(1) 2404.394 2370.092 0.103559 0.074946 0.044606 34(1) 7(1) 2103.270 2056.794 0.103639 0.075139 0.044701 34(1) 8(1) 2075.238 2039.878 0.103614 0.075067 0.044669 34(1) 9(1) 2063.004 2015.764 0.103323 0.075001 0.044585 34(1) 10(1) 2051.475 2016.425 0.103636 0.075073 0.044681 34(1) 11(1) 2026.599 1981.853 0.103303 0.075048 0.044610 34(1) 12(1) 1920.236 1876.160 0.103510 0.074969 0.044578 34(1) 13(1) 1912.414 1880.079 0.103566 0.075038 0.044596 34(1) 14(1) 1880.914 1848.817 0.103569 0.075083 0.044598 34(1) 15(1) 1734.783 1690.417 0.103551 0.075007 0.044620 34(1) 16(1) 1691.858 1660.886 0.103239 0.075062 0.044577 34(1) 17(1) 1618.271 1592.411 0.103618 0.075019 0.044643 34(1) 18(1) 1557.405 1528.919 0.103464 0.075047 0.044599 34(1) 19(1) 1313.387 1297.557 0.103497 0.075040 0.044627 34(1) 20(1) 1273.456 1256.581 0.103653 0.075081 0.044643 34(1) 21(1) 1194.216 1180.402 0.103611 0.075067 0.044676 34(1) 22(1) 1161.673 1150.073 0.103596 0.075103 0.044581 34(1) 23(1) 981.362 956.178 0.103757 0.075081 0.044649 34(1) 24(1) 875.873 820.035 0.103674 0.075210 0.044626 34(1) 25(1) 3743.602 3557.333 0.103597 0.075059 0.044649 34(1) 26(1) 3736.013 3485.672 0.103631 0.075057 0.044655 34(1) 27(1) 3728.088 3541.746 0.103595 0.075062 0.044649 34(1) 28(1) 2083.243 2032.472 0.103962 0.075002 0.044659 34(1) 29(1) 1845.317 1813.440 0.103569 0.075023 0.044664 34(1) 30(1) 1766.556 1738.486 0.103601 0.075091 0.044652 34(1) 31(1) 1749.722 1730.188 0.103489 0.075057 0.044638 34(1) 32(1) 1622.011 1601.631 0.103553 0.075049 0.044646 34(1) 33(1) 1431.012 1420.085 0.103576 0.075052 0.044648 35(1) 1(1) 3765.053 3526.300 0.103536 0.075066 0.044654 35(1) 2(1) 3689.573 3525.133 0.103510 0.075068 0.044654 35(1) 3(1) 3682.523 3508.418 0.103511 0.075069 0.044654 35(1) 4(1) 3658.653 3432.329 0.103535 0.075067 0.044656 35(1) 5(1) 2466.685 2432.146 0.103492 0.074948 0.044604 35(1) 6(1) 2399.577 2367.414 0.103484 0.074956 0.044609 35(1) 7(1) 2098.453 2054.809 0.103564 0.075150 0.044704 35(1) 8(1) 2070.421 2036.835 0.103538 0.075078 0.044673 35(1) 9(1) 2058.187 2013.232 0.103247 0.075012 0.044589 35(1) 10(1) 2046.658 2015.089 0.103560 0.075084 0.044684 35(1) 11(1) 2021.781 1979.731 0.103227 0.075058 0.044614 35(1) 12(1) 1915.419 1874.481 0.103434 0.074980 0.044582 35(1) 13(1) 1907.597 1878.167 0.103490 0.075048 0.044600 35(1) 14(1) 1876.097 1846.297 0.103493 0.075094 0.044601 35(1) 15(1) 1729.966 1688.100 0.103475 0.075017 0.044624 35(1) 16(1) 1687.041 1659.087 0.103163 0.075073 0.044580 35(1) 17(1) 1613.453 1590.139 0.103543 0.075030 0.044647 35(1) 18(1) 1552.588 1526.599 0.103388 0.075057 0.044603 35(1) 19(1) 1308.570 1295.595 0.103421 0.075051 0.044631 35(1) 20(1) 1268.639 1252.641 0.103577 0.075092 0.044646 35(1) 21(1) 1189.399 1176.490 0.103535 0.075078 0.044680 35(1) 22(1) 1156.856 1148.937 0.103520 0.075113 0.044584 35(1) 23(1) 976.545 954.365 0.103681 0.075092 0.044653 35(1) 24(1) 871.056 818.292 0.103598 0.075220 0.044630 35(1) 25(1) 3738.784 3555.157 0.103522 0.075070 0.044652 35(1) 26(1) 3731.196 3483.535 0.103555 0.075067 0.044658 35(1) 27(1) 3723.271 3539.735 0.103520 0.075072 0.044652 35(1) 28(1) 2078.426 2030.479 0.103886 0.075013 0.044662 35(1) 29(1) 1840.500 1811.479 0.103493 0.075034 0.044668 35(1) 30(1) 1761.739 1737.461 0.103525 0.075101 0.044655 35(1) 31(1) 1744.905 1727.524 0.103413 0.075068 0.044642 35(1) 32(1) 1617.194 1600.540 0.103477 0.075059 0.044650 35(1) 33(1) 1426.195 1418.799 0.103500 0.075062 0.044652 35(1) 34(1) 1170.603 1160.783 0.103533 0.075075 0.044666 36(1) 1(1) 3402.566 3161.750 0.103672 0.075026 0.044698 36(1) 2(1) 3327.086 3161.055 0.103647 0.075027 0.044698 36(1) 3(1) 3320.036 3144.154 0.103647 0.075028 0.044698 36(1) 4(1) 3296.166 3066.974 0.103671 0.075026 0.044700 36(1) 5(1) 2104.198 2070.858 0.103629 0.074907 0.044648 36(1) 6(1) 2037.090 2005.598 0.103620 0.074916 0.044654 36(1) 7(1) 1735.966 1691.754 0.103700 0.075110 0.044749 36(1) 8(1) 1707.934 1673.523 0.103675 0.075037 0.044717 36(1) 9(1) 1695.700 1648.602 0.103383 0.074972 0.044633 36(1) 10(1) 1684.171 1651.362 0.103697 0.075044 0.044729 36(1) 11(1) 1659.295 1615.063 0.103364 0.075018 0.044658 36(1) 12(1) 1552.932 1510.319 0.103570 0.074940 0.044626 36(1) 13(1) 1545.110 1513.759 0.103626 0.075008 0.044644 36(1) 14(1) 1513.610 1482.596 0.103629 0.075053 0.044645 36(1) 15(1) 1367.479 1324.972 0.103611 0.074977 0.044668 36(1) 16(1) 1324.554 1294.785 0.103299 0.075032 0.044625 36(1) 17(1) 1250.967 1226.069 0.103679 0.074989 0.044691 36(1) 18(1) 1190.101 1162.483 0.103524 0.075017 0.044647 36(1) 19(1) 946.083 932.751 0.103558 0.075010 0.044675 36(1) 20(1) 906.152 891.906 0.103714 0.075051 0.044690 36(1) 21(1) 826.912 814.656 0.103671 0.075037 0.044724 36(1) 22(1) 794.369 786.080 0.103656 0.075073 0.044629 36(1) 23(1) 614.058 589.520 0.103817 0.075051 0.044697 36(1) 24(1) 508.569 453.838 0.103734 0.075180 0.044674 36(1) 25(1) 3376.298 3190.916 0.103658 0.075029 0.044696 36(1) 26(1) 3368.709 3117.719 0.103692 0.075027 0.044702 36(1) 27(1) 3360.784 3175.421 0.103656 0.075032 0.044697 36(1) 28(1) 1715.939 1667.084 0.104022 0.074972 0.044707 36(1) 29(1) 1478.013 1448.368 0.103629 0.074993 0.044712 36(1) 30(1) 1399.252 1373.080 0.103661 0.075061 0.044699 36(1) 31(1) 1382.418 1364.181 0.103549 0.075027 0.044686 36(1) 32(1) 1254.707 1236.124 0.103613 0.075019 0.044694 36(1) 33(1) 1063.708 1054.862 0.103636 0.075022 0.044696 36(1) 34(1) 808.116 795.953 0.103669 0.075034 0.044710 36(1) 35(1) 803.299 793.745 0.103593 0.075045 0.044713 37(1) 1(1) 3305.486 3069.246 0.103405 0.075069 0.044694 37(1) 2(1) 3230.006 3068.228 0.103379 0.075071 0.044694 37(1) 3(1) 3222.957 3051.274 0.103380 0.075072 0.044694 37(1) 4(1) 3199.086 2975.385 0.103404 0.075070 0.044696 37(1) 5(1) 2007.118 1977.680 0.103361 0.074951 0.044645 37(1) 6(1) 1940.011 1912.459 0.103353 0.074960 0.044650 37(1) 7(1) 1638.886 1598.440 0.103433 0.075153 0.044745 37(1) 8(1) 1610.855 1581.605 0.103407 0.075081 0.044713 37(1) 9(1) 1598.620 1557.430 0.103116 0.075015 0.044629 37(1) 10(1) 1587.091 1559.466 0.103430 0.075087 0.044725 37(1) 11(1) 1562.215 1523.615 0.103096 0.075062 0.044654 37(1) 12(1) 1455.852 1418.231 0.103303 0.074983 0.044622 37(1) 13(1) 1448.031 1421.615 0.103359 0.075051 0.044640 37(1) 14(1) 1416.530 1390.079 0.103362 0.075097 0.044642 37(1) 15(1) 1270.400 1231.961 0.103344 0.075020 0.044664 37(1) 16(1) 1227.474 1203.248 0.103032 0.075076 0.044621 37(1) 17(1) 1153.887 1132.965 0.103412 0.075033 0.044687 37(1) 18(1) 1093.021 1070.005 0.103257 0.075061 0.044643 37(1) 19(1) 849.003 839.517 0.103290 0.075054 0.044671 37(1) 20(1) 809.072 796.275 0.103446 0.075095 0.044687 37(1) 21(1) 729.832 722.968 0.103404 0.075081 0.044720 37(1) 22(1) 697.289 693.344 0.103389 0.075116 0.044625 37(1) 23(1) 516.978 498.398 0.103550 0.075095 0.044694 37(1) 24(1) 411.489 360.904 0.103467 0.075223 0.044670 37(1) 25(1) 3279.218 3098.003 0.103391 0.075073 0.044693 37(1) 26(1) 3271.629 3026.650 0.103424 0.075070 0.044699 37(1) 27(1) 3263.704 3082.485 0.103389 0.075075 0.044693 37(1) 28(1) 1618.860 1573.996 0.103755 0.075016 0.044703 37(1) 29(1) 1380.933 1355.634 0.103362 0.075037 0.044708 37(1) 30(1) 1302.172 1280.879 0.103394 0.075105 0.044696 37(1) 31(1) 1285.339 1270.944 0.103282 0.075071 0.044682 37(1) 32(1) 1157.628 1144.460 0.103346 0.075063 0.044690 37(1) 33(1) 966.628 962.272 0.103369 0.075065 0.044692 37(1) 34(1) 711.037 703.480 0.103402 0.075078 0.044706 37(1) 35(1) 706.219 703.499 0.103326 0.075089 0.044710 37(1) 36(1) 343.733 335.220 0.103462 0.075048 0.044754 38(1) 1(1) 3270.990 3055.780 0.103622 0.075067 0.044705 38(1) 2(1) 3195.510 3061.534 0.103596 0.075068 0.044705 38(1) 3(1) 3188.461 3045.741 0.103596 0.075069 0.044705 38(1) 4(1) 3164.591 2961.879 0.103620 0.075067 0.044707 38(1) 5(1) 1972.623 1965.575 0.103578 0.074949 0.044655 38(1) 6(1) 1905.515 1900.290 0.103569 0.074957 0.044661 38(1) 7(1) 1604.390 1585.397 0.103649 0.075151 0.044756 38(1) 8(1) 1576.359 1569.884 0.103624 0.075079 0.044724 38(1) 9(1) 1564.124 1544.894 0.103332 0.075013 0.044640 38(1) 10(1) 1552.596 1549.319 0.103646 0.075085 0.044736 38(1) 11(1) 1527.719 1510.312 0.103313 0.075059 0.044665 38(1) 12(1) 1421.357 1405.569 0.103520 0.074981 0.044633 38(1) 13(1) 1413.535 1408.679 0.103575 0.075049 0.044651 38(1) 14(1) 1382.035 1375.603 0.103579 0.075095 0.044652 38(1) 15(1) 1235.904 1219.660 0.103561 0.075018 0.044675 38(1) 16(1) 1192.979 1187.547 0.103248 0.075073 0.044632 38(1) 17(1) 1119.391 1115.631 0.103628 0.075031 0.044698 38(1) 18(1) 1058.526 1056.838 0.103473 0.075058 0.044654 38(1) 19(1) 814.508 826.050 0.103507 0.075051 0.044682 38(1) 20(1) 774.577 785.890 0.103663 0.075093 0.044697 38(1) 21(1) 695.336 707.466 0.103621 0.075079 0.044731 38(1) 22(1) 662.794 679.239 0.103605 0.075114 0.044636 38(1) 23(1) 482.483 483.986 0.103767 0.075092 0.044704 38(1) 24(1) 376.993 345.745 0.103683 0.075221 0.044681 38(1) 25(1) 3244.722 3090.176 0.103607 0.075070 0.044703 38(1) 26(1) 3237.134 3013.062 0.103641 0.075068 0.044709 38(1) 27(1) 3229.209 3075.503 0.103605 0.075073 0.044704 38(1) 28(1) 1584.364 1560.916 0.103972 0.075013 0.044714 38(1) 29(1) 1346.438 1344.887 0.103578 0.075035 0.044719 38(1) 30(1) 1267.677 1264.913 0.103610 0.075102 0.044706 38(1) 31(1) 1250.843 1257.441 0.103498 0.075068 0.044693 38(1) 32(1) 1123.132 1133.738 0.103563 0.075060 0.044701 38(1) 33(1) 932.133 950.639 0.103586 0.075063 0.044703 H 38(1) 34(1) 676.541 705.355 0.103618 0.075075 0.044717 38(1) 35(1) 671.724 691.791 0.103543 0.075086 0.044720 38(1) 36(1) 309.237 319.544 0.103679 0.075045 0.044765 38(1) 37(1) 212.157 228.329 0.103412 0.075089 0.044761 39(1) 1(1) 3235.903 2701.115 0.103628 0.075106 0.044661 39(1) 2(1) 3160.423 2729.263 0.103602 0.075108 0.044660 39(1) 3(1) 3153.374 2712.175 0.103602 0.075109 0.044661 39(1) 4(1) 3129.503 2602.682 0.103626 0.075107 0.044663 39(1) 5(1) 1937.535 1641.587 0.103584 0.074988 0.044611 39(1) 6(1) 1870.428 1575.253 0.103576 0.074997 0.044616 39(1) 7(1) 1569.303 1255.668 0.103656 0.075190 0.044711 39(1) 8(1) 1541.272 1244.407 0.103630 0.075118 0.044680 39(1) 9(1) 1529.037 1213.514 0.103339 0.075052 0.044596 39(1) 10(1) 1517.509 1222.288 0.103652 0.075124 0.044691 39(1) 11(1) 1492.632 1183.684 0.103319 0.075099 0.044621 39(1) 12(1) 1386.269 1082.388 0.103526 0.075020 0.044589 39(1) 13(1) 1378.448 1084.040 0.103582 0.075088 0.044607 39(1) 14(1) 1346.947 1052.913 0.103585 0.075134 0.044608 39(1) 15(1) 1200.817 889.495 0.103567 0.075057 0.044631 39(1) 16(1) 1157.892 865.862 0.103255 0.075113 0.044587 39(1) 17(1) 1084.304 794.194 0.103635 0.075070 0.044654 39(1) 18(1) 1023.438 722.794 0.103480 0.075098 0.044609 39(1) 19(1) 779.420 501.124 0.103513 0.075091 0.044638 39(1) 20(1) 739.489 462.478 0.103669 0.075132 0.044653 39(1) 21(1) 660.249 384.328 0.103627 0.075118 0.044687 39(1) 22(1) 627.707 355.054 0.103612 0.075153 0.044591 39(1) 23(1) 447.395 150.781 0.103773 0.075132 0.044660 39(1) 24(1) 341.906 -25.643 0.103690 0.075260 0.044637 39(1) 25(1) 3209.635 2759.004 0.103614 0.075110 0.044659 39(1) 26(1) 3202.046 2656.557 0.103647 0.075107 0.044665 39(1) 27(1) 3194.122 2743.283 0.103611 0.075112 0.044659 39(1) 28(1) 1549.277 1235.804 0.103978 0.075053 0.044669 39(1) 29(1) 1311.350 1017.926 0.103585 0.075074 0.044675 39(1) 30(1) 1232.589 943.522 0.103617 0.075142 0.044662 39(1) 31(1) 1215.756 941.018 0.103505 0.075108 0.044649 39(1) 32(1) 1088.045 807.953 0.103569 0.075100 0.044657 39(1) 33(1) 897.045 623.137 0.103592 0.075102 0.044659 39(1) 34(1) 641.454 362.191 0.103625 0.075115 0.044672 39(1) 35(1) 636.637 362.904 0.103549 0.075126 0.044676 39(1) 36(1) 274.150 -3.127 0.103685 0.075085 0.044720 39(1) 37(1) 177.070 -96.812 0.103418 0.075129 0.044716 39(1) 38(1) 142.574 -120.549 0.103634 0.075126 0.044727 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.31758D+03 kJ/mol ZPE(anh)= 0.31183D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.22564D-53 0.52681D-53 QZvib 0.97769D+02 0.22443D+02 Energy 0.33756D+03 0.32993D+03 kJ/mol Enthalpy 0.34004D+03 0.33241D+03 kJ/mol Entropy 0.36469D+03 0.34615D+03 J/(mol K) Sp.Heat(V) 0.11067D+03 0.10446D+03 J/(mol K) Sp.Heat(P) 0.11898D+03 0.11278D+03 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.22564D-53 0.52681D-53 QZvib 0.97769D+02 0.22443D+02 Energy 0.33756D+03 0.32993D+03 kJ/mol Enthalpy 0.34004D+03 0.33241D+03 kJ/mol Entropy 0.36469D+03 0.34615D+03 J/(mol K) Sp.Heat(V) 0.11067D+03 0.10446D+03 J/(mol K) Sp.Heat(P) 0.11898D+03 0.11278D+03 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.21081D-29 0.13118D-29 QZvib 0.31631D+04 0.49362D+03 Energy 0.36625D+03 0.35747D+03 kJ/mol Enthalpy 0.37041D+03 0.36163D+03 kJ/mol Entropy 0.44111D+03 0.41961D+03 J/(mol K) Sp.Heat(V) 0.17149D+03 0.16617D+03 J/(mol K) Sp.Heat(P) 0.17980D+03 0.17449D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.40013D-09 0.77260D-10 QZvib 0.15499D+08 0.14987D+07 Energy 0.47688D+03 0.46574D+03 kJ/mol Enthalpy 0.48520D+03 0.47406D+03 kJ/mol Entropy 0.59677D+03 0.57196D+03 J/(mol K) Sp.Heat(V) 0.25852D+03 0.25412D+03 J/(mol K) Sp.Heat(P) 0.26683D+03 0.26244D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.25436D+00 0.30218D-01 QZvib 0.29120D+11 0.21816D+10 Energy 0.61704D+03 0.60358D+03 kJ/mol Enthalpy 0.62951D+03 0.61605D+03 kJ/mol Entropy 0.71327D+03 0.68658D+03 J/(mol K) Sp.Heat(V) 0.29735D+03 0.29233D+03 J/(mol K) Sp.Heat(P) 0.30566D+03 0.30064D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.10039D+06 0.88901D+04 QZvib 0.19758D+14 0.12382D+13 Energy 0.77105D+03 0.75486D+03 kJ/mol Enthalpy 0.78768D+03 0.77149D+03 kJ/mol Entropy 0.80414D+03 0.77589D+03 J/(mol K) Sp.Heat(V) 0.31664D+03 0.31075D+03 J/(mol K) Sp.Heat(P) 0.32496D+03 0.31907D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.277214D-02 -0.255681D-02 0.766133D-10 2(1) -0.475366D-02 -0.639142D-02 0.111086D-10 3(1) 0.172709D-01 -0.193878D-02 0.393703D-10 4(1) 0.330194D-02 0.219766D-01 0.950920D-10 5(1) -0.262358D-02 0.297261D-01 0.832381D-10 6(1) -0.155938D+00 0.111224D-02 -0.389456D-09 7(1) 0.242662D-01 0.106375D-01 -0.879835D-10 8(1) -0.205481D-02 -0.483073D-01 0.327505D-09 9(1) -0.141588D-01 0.862782D-01 0.144515D-09 10(1) 0.429307D-02 -0.192810D-01 0.275702D-10 11(1) -0.927867D-02 -0.321972D-01 -0.174188D-09 12(1) 0.734764D-01 -0.235091D-02 0.267587D-09 13(1) -0.355293D-01 0.351543D-02 -0.253830D-09 14(1) -0.446897D-02 0.177663D-01 -0.998791D-10 15(1) 0.533457D-01 0.215761D-02 0.250759D-10 16(1) -0.501835D-03 -0.338918D-01 -0.762802D-10 17(1) 0.557106D-03 0.188567D-01 0.789790D-10 18(1) 0.303328D-01 0.447120D-02 -0.965066D-10 19(1) 0.230229D-03 0.346635D-02 -0.575644D-10 20(1) 0.606048D-01 -0.143363D-02 0.170882D-09 21(1) 0.109731D-03 0.227849D-01 -0.451464D-09 22(1) 0.240206D-02 -0.128828D-02 -0.359958D-09 23(1) -0.184474D-02 -0.656063D-01 -0.579328D-12 24(1) -0.352095D-01 -0.223799D-02 -0.154194D-09 25(1) -0.239073D-10 -0.249401D-10 0.119125D-01 26(1) -0.125814D-09 0.224623D-10 0.156469D-01 27(1) -0.177329D-09 0.273111D-10 -0.809406D-05 28(1) -0.468785D-09 -0.742915D-10 -0.208164D-01 29(1) 0.815564D-09 -0.101300D-08 0.315056D-03 30(1) -0.366959D-09 0.178007D-09 0.701648D-02 31(1) -0.223251D-10 0.860219D-10 0.117051D-03 32(1) 0.722207D-09 0.182910D-08 0.665292D-03 33(1) -0.436848D-09 -0.225982D-09 0.267266D-01 34(1) -0.508940D-09 -0.751162D-10 -0.174730D-01 35(1) -0.413700D-09 0.557619D-09 0.164231D-01 36(1) 0.897761D-10 -0.170904D-10 -0.140389D-01 37(1) -0.516964D-09 0.994944D-09 -0.855929D-01 38(1) 0.101088D-08 0.676463D-09 -0.109276D-02 39(1) -0.409136D-08 -0.176381D-08 -0.279506D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.894283D-03 -0.123180D-02 -0.350455D-10 2(2) 0.309192D-05 0.911062D-03 -0.313435D-11 3(2) 0.311673D-04 0.158736D-02 -0.551110D-11 4(2) -0.359577D-03 -0.304452D-03 -0.366845D-11 5(2) -0.102949D-03 0.197879D-02 0.232385D-11 6(2) 0.195876D-03 0.275198D-02 0.487088D-11 7(2) 0.846491D-03 -0.413166D-03 0.269043D-10 8(2) -0.759683D-04 -0.218539D-02 0.410634D-11 9(2) -0.112125D-02 -0.668367D-03 -0.117773D-10 10(2) 0.930769D-04 -0.203764D-02 0.120217D-10 11(2) 0.688387D-03 0.816385D-03 0.795610D-11 12(2) -0.725952D-03 0.123295D-02 -0.710869D-11 13(2) -0.527170D-03 0.175206D-02 0.242741D-10 14(2) -0.937557D-04 0.162470D-02 0.133224D-10 15(2) 0.640682D-03 -0.188119D-02 -0.226826D-11 16(2) -0.190213D-03 -0.548082D-02 -0.670066D-11 17(2) 0.516256D-04 0.192931D-02 0.153299D-11 18(2) 0.373826D-03 -0.243966D-02 -0.424854D-11 19(2) -0.443478D-02 -0.864209D-02 -0.470392D-10 20(2) -0.291241D-03 -0.256092D-02 0.204030D-10 21(2) -0.185498D-03 0.820893D-03 0.190745D-11 22(2) -0.548057D-01 -0.975749D-02 -0.621798D-10 23(2) -0.556160D-03 -0.401813D-03 0.198259D-10 24(2) -0.157865D-02 -0.195824D-02 0.253830D-10 25(2) 0.925201D-05 0.158590D-02 0.229083D-11 26(2) -0.120235D-02 -0.182474D-02 0.526772D-10 27(2) 0.399869D-04 0.230146D-02 -0.104278D-10 28(2) -0.278250D-03 0.254983D-04 -0.111144D-10 29(2) 0.317946D-04 0.389988D-03 -0.415685D-11 30(2) -0.734098D-05 0.198284D-02 -0.538413D-11 31(2) 0.435445D-03 0.135034D-02 0.202285D-10 32(2) 0.195373D-04 -0.433107D-03 0.157191D-10 33(2) 0.325298D-04 0.226705D-02 -0.478884D-11 34(2) -0.823988D-03 0.839593D-03 0.140175D-10 35(2) 0.355943D-02 0.705646D-03 0.277316D-10 36(2) 0.299578D-03 0.607666D-02 0.169286D-10 37(2) -0.468422D-06 0.658316D-04 -0.143477D-10 38(2) 0.757126D-04 0.556052D-02 -0.433298D-10 39(2) 0.904388D-02 -0.947261D-03 0.223993D-09 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.376479D-04 0.147419D-04 -0.371823D-12 3(1) 1(1) -0.372816D-04 0.204561D-04 0.536714D-10 3(1) 2(1) -0.645594D-03 0.167001D-04 -0.227042D-10 4(1) 1(1) -0.691897D-03 -0.392357D-03 -0.222346D-10 4(1) 2(1) 0.810486D-05 -0.335632D-04 -0.586441D-11 4(1) 3(1) 0.827688D-04 0.664553D-05 0.202439D-10 5(1) 1(1) 0.753299D-03 0.152128D-04 0.163128D-10 5(1) 2(1) -0.159803D-04 -0.128226D-02 0.210809D-11 5(1) 3(1) 0.121647D-02 0.163585D-04 0.846764D-11 5(1) 4(1) 0.229624D-03 0.117329D-02 0.224517D-11 6(1) 1(1) 0.418744D-03 -0.170388D-03 0.184480D-10 6(1) 2(1) -0.867656D-03 0.670693D-05 0.553162D-11 6(1) 3(1) 0.133494D-04 0.754770D-03 0.299198D-11 6(1) 4(1) -0.792663D-03 -0.240100D-04 0.415105D-11 6(1) 5(1) -0.117613D-01 0.737749D-04 -0.838563D-11 7(1) 1(1) -0.130311D-02 -0.314695D-03 0.114173D-10 7(1) 2(1) -0.174864D-04 -0.996929D-04 0.784842D-11 7(1) 3(1) 0.109723D-03 0.105519D-03 -0.681501D-11 7(1) 4(1) 0.107710D-02 0.161608D-03 -0.675233D-11 7(1) 5(1) -0.126269D-02 0.101422D-03 0.262704D-11 7(1) 6(1) -0.339541D-03 0.300117D-03 -0.404354D-11 8(1) 1(1) 0.543727D-03 0.123455D-03 0.140131D-10 8(1) 2(1) 0.433022D-05 -0.907922D-03 0.395084D-11 8(1) 3(1) 0.823553D-03 -0.618852D-04 0.231151D-11 8(1) 4(1) -0.345403D-03 -0.617189D-03 0.544143D-10 8(1) 5(1) 0.273213D-03 0.126468D-02 -0.337935D-11 8(1) 6(1) -0.590876D-03 -0.542800D-04 -0.124340D-10 8(1) 7(1) 0.758106D-04 -0.127246D-02 -0.278034D-11 9(1) 1(1) 0.166650D-02 0.395073D-03 -0.146457D-10 9(1) 2(1) 0.325020D-04 -0.498626D-04 -0.210558D-11 9(1) 3(1) 0.140155D-03 -0.126996D-03 -0.115286D-10 9(1) 4(1) -0.660311D-03 -0.126547D-02 0.114964D-11 9(1) 5(1) 0.473249D-03 0.876100D-03 0.808750D-11 9(1) 6(1) -0.172806D-02 -0.111375D-03 -0.888304D-11 9(1) 7(1) 0.150110D-02 -0.419038D-03 -0.185190D-10 9(1) 8(1) -0.374829D-03 0.188972D-02 0.148566D-10 10(1) 1(1) -0.160287D-03 0.650686D-04 -0.361555D-10 10(1) 2(1) 0.616638D-03 0.255656D-05 0.150568D-10 10(1) 3(1) -0.723308D-04 -0.163011D-02 0.122587D-10 10(1) 4(1) 0.852333D-04 0.157501D-03 -0.221391D-10 10(1) 5(1) -0.396171D-03 -0.109765D-03 0.204955D-10 10(1) 6(1) 0.124809D-03 -0.395228D-03 0.816938D-11 10(1) 7(1) 0.115918D-03 0.772658D-03 -0.108057D-11 10(1) 8(1) -0.635552D-03 -0.184783D-03 0.660581D-11 10(1) 9(1) -0.222512D-02 -0.139601D-03 0.462330D-12 11(1) 1(1) 0.273793D-02 0.125186D-02 0.498284D-11 11(1) 2(1) -0.263193D-04 0.277936D-03 0.840207D-11 11(1) 3(1) -0.262566D-03 0.431620D-04 0.469823D-11 11(1) 4(1) 0.323056D-03 0.165850D-02 -0.593559D-11 11(1) 5(1) 0.301851D-03 -0.562302D-05 -0.133025D-10 11(1) 6(1) 0.478357D-03 0.870248D-04 -0.706371D-11 11(1) 7(1) 0.230903D-03 0.265448D-02 0.360640D-10 11(1) 8(1) -0.341561D-04 -0.250177D-03 0.510168D-11 11(1) 9(1) 0.410055D-03 0.185678D-02 0.189474D-10 11(1) 10(1) 0.101983D-02 0.121381D-03 0.344962D-11 12(1) 1(1) 0.601224D-03 -0.996359D-03 0.129360D-12 12(1) 2(1) 0.441854D-03 0.483751D-04 0.815159D-11 12(1) 3(1) -0.293352D-04 0.175447D-03 -0.971255D-12 12(1) 4(1) -0.342690D-03 0.145228D-03 -0.835815D-11 12(1) 5(1) -0.102819D-02 0.701372D-04 -0.216174D-10 12(1) 6(1) 0.295217D-03 0.225201D-03 -0.517702D-11 12(1) 7(1) 0.173113D-02 -0.155695D-02 0.113306D-10 12(1) 8(1) 0.389057D-02 0.221373D-03 -0.167470D-10 12(1) 9(1) 0.451792D-02 0.734481D-03 0.299499D-10 12(1) 10(1) -0.450974D-03 -0.116440D-02 -0.176463D-12 12(1) 11(1) -0.545355D-02 0.255883D-03 0.697887D-11 13(1) 1(1) -0.581873D-03 0.872372D-03 0.939603D-11 13(1) 2(1) 0.163128D-03 -0.713058D-04 -0.513076D-11 13(1) 3(1) 0.179316D-04 -0.120539D-03 -0.143053D-10 13(1) 4(1) 0.510498D-03 -0.139008D-03 0.462884D-14 13(1) 5(1) 0.359577D-02 -0.116336D-03 -0.201846D-10 13(1) 6(1) -0.287434D-03 0.930371D-03 0.410612D-11 13(1) 7(1) -0.764349D-03 0.119750D-02 -0.217783D-10 13(1) 8(1) 0.447604D-04 -0.228185D-03 0.104005D-10 13(1) 9(1) -0.284816D-02 -0.649539D-03 -0.184914D-10 13(1) 10(1) 0.188198D-03 0.867728D-03 -0.742031D-11 13(1) 11(1) 0.356992D-02 -0.127724D-03 -0.340505D-10 13(1) 12(1) 0.931933D-03 -0.139013D-02 -0.108286D-10 14(1) 1(1) 0.728475D-04 -0.545048D-04 0.434671D-11 14(1) 2(1) -0.104458D-04 0.333130D-03 -0.991580D-11 14(1) 3(1) 0.153360D-04 -0.104571D-04 -0.998094D-11 14(1) 4(1) -0.908182D-04 -0.273287D-03 0.745885D-11 14(1) 5(1) 0.259911D-03 0.453315D-03 -0.158120D-10 14(1) 6(1) 0.146670D-02 -0.131555D-03 -0.591437D-11 14(1) 7(1) 0.348375D-04 -0.231221D-03 -0.398733D-11 14(1) 8(1) -0.331716D-03 -0.119103D-02 0.313899D-11 14(1) 9(1) -0.597023D-03 -0.695046D-03 -0.106162D-10 14(1) 10(1) -0.496938D-03 0.160947D-03 0.525161D-12 14(1) 11(1) 0.472820D-03 0.238610D-03 -0.102131D-10 14(1) 12(1) 0.838067D-03 0.848071D-04 -0.921276D-12 14(1) 13(1) -0.476992D-03 -0.611049D-05 -0.697022D-11 15(1) 1(1) -0.199151D-03 0.139182D-02 0.130994D-10 15(1) 2(1) 0.262675D-03 -0.755540D-04 0.238925D-12 15(1) 3(1) 0.586953D-04 0.447143D-03 -0.204205D-10 15(1) 4(1) 0.649390D-03 -0.424515D-03 -0.675924D-11 15(1) 5(1) -0.808177D-03 0.305938D-03 0.195311D-10 15(1) 6(1) -0.318036D-03 0.555307D-04 -0.213186D-10 15(1) 7(1) 0.128117D-02 0.137139D-02 -0.312297D-10 15(1) 8(1) 0.237423D-02 -0.477006D-03 0.326407D-10 15(1) 9(1) 0.453211D-02 -0.131440D-02 -0.174196D-10 15(1) 10(1) -0.578882D-03 -0.976215D-03 0.116237D-10 15(1) 11(1) -0.232100D-02 -0.282330D-03 -0.366347D-10 15(1) 12(1) 0.754689D-03 -0.195991D-02 0.118222D-10 15(1) 13(1) -0.408589D-03 -0.123441D-02 -0.460391D-10 15(1) 14(1) 0.189813D-03 -0.966254D-04 -0.749561D-12 16(1) 1(1) 0.618239D-04 0.393241D-04 -0.133853D-10 16(1) 2(1) -0.213856D-05 0.307835D-03 -0.158903D-10 16(1) 3(1) -0.429444D-03 -0.348769D-05 0.152840D-10 16(1) 4(1) -0.194223D-03 -0.122564D-02 -0.209526D-11 16(1) 5(1) 0.161096D-03 -0.143677D-04 0.112429D-10 16(1) 6(1) -0.771893D-03 0.726221D-04 -0.152566D-11 16(1) 7(1) -0.689643D-03 -0.580529D-03 0.437733D-10 16(1) 8(1) 0.325092D-04 -0.203085D-02 0.118536D-10 16(1) 9(1) 0.610615D-04 -0.142891D-02 0.130819D-10 16(1) 10(1) 0.624646D-03 0.123242D-03 0.152895D-10 16(1) 11(1) 0.447882D-03 -0.232936D-03 0.250161D-10 16(1) 12(1) -0.371246D-02 0.758586D-04 -0.270541D-10 16(1) 13(1) 0.373898D-03 -0.798320D-04 -0.795869D-11 16(1) 14(1) 0.164025D-03 0.259720D-03 0.112521D-10 16(1) 15(1) -0.613618D-02 -0.225501D-03 -0.564613D-12 17(1) 1(1) -0.107740D-03 0.456097D-04 -0.655983D-11 17(1) 2(1) 0.828173D-05 0.725488D-03 0.108178D-10 17(1) 3(1) -0.140349D-02 0.144484D-04 -0.226437D-09 17(1) 4(1) 0.323292D-04 0.556159D-04 0.592210D-11 17(1) 5(1) -0.449041D-04 0.142705D-03 -0.109029D-10 17(1) 6(1) 0.532467D-03 -0.162067D-04 0.641572D-10 17(1) 7(1) 0.285322D-03 0.119535D-03 0.230780D-11 17(1) 8(1) -0.139200D-04 0.237240D-03 -0.140700D-10 17(1) 9(1) -0.491703D-04 0.477862D-03 -0.527539D-10 17(1) 10(1) -0.150518D-02 -0.153491D-04 -0.396390D-09 17(1) 11(1) -0.106448D-03 -0.401267D-04 -0.504298D-10 17(1) 12(1) 0.233575D-02 0.643266D-04 -0.211238D-09 17(1) 13(1) 0.171273D-02 -0.542240D-04 -0.101091D-09 17(1) 14(1) -0.372933D-04 0.100991D-02 0.375932D-10 17(1) 15(1) 0.742762D-04 0.562117D-04 -0.687919D-10 17(1) 16(1) 0.806217D-05 0.395583D-03 0.121975D-10 18(1) 1(1) 0.156734D-03 0.123385D-02 -0.115186D-10 18(1) 2(1) -0.113500D-03 -0.694274D-04 0.506028D-11 18(1) 3(1) 0.585884D-04 -0.104545D-03 -0.883664D-11 18(1) 4(1) 0.270522D-03 -0.590813D-03 -0.267161D-11 18(1) 5(1) -0.200307D-02 0.749202D-04 -0.612628D-11 18(1) 6(1) -0.444595D-03 0.833865D-04 0.982296D-12 18(1) 7(1) 0.121357D-02 0.125983D-02 -0.246580D-10 18(1) 8(1) 0.176832D-02 -0.475865D-03 0.557667D-10 18(1) 9(1) 0.454441D-02 -0.127209D-02 -0.819816D-11 18(1) 10(1) -0.497293D-03 0.548700D-03 0.555169D-12 18(1) 11(1) -0.235553D-02 -0.592079D-03 -0.288552D-10 18(1) 12(1) 0.679783D-03 0.435129D-02 -0.214455D-11 18(1) 13(1) -0.370769D-03 -0.122897D-03 -0.442266D-11 18(1) 14(1) 0.670266D-03 -0.442741D-03 0.830878D-11 18(1) 15(1) 0.625631D-03 0.216201D-02 0.996444D-11 18(1) 16(1) 0.513877D-02 -0.474190D-03 0.946962D-11 18(1) 17(1) 0.150620D-02 -0.123399D-04 0.311849D-11 19(1) 1(1) -0.220750D-03 -0.709230D-04 0.176140D-10 19(1) 2(1) 0.297509D-04 0.354542D-03 -0.759588D-11 19(1) 3(1) 0.622514D-04 -0.324267D-04 -0.553427D-11 19(1) 4(1) 0.168094D-03 0.399533D-03 0.181536D-11 19(1) 5(1) -0.185231D-03 0.103524D-02 -0.864182D-16 19(1) 6(1) -0.494095D-02 0.521522D-04 -0.139805D-10 19(1) 7(1) 0.122655D-02 0.970871D-03 -0.878605D-12 19(1) 8(1) -0.186216D-03 -0.298820D-04 -0.104431D-10 19(1) 9(1) -0.306218D-03 0.375136D-02 0.399823D-11 19(1) 10(1) -0.510089D-03 -0.244320D-03 -0.947410D-11 19(1) 11(1) -0.543530D-03 -0.101775D-02 0.128937D-10 19(1) 12(1) 0.664596D-02 -0.290255D-03 0.156508D-10 19(1) 13(1) -0.569193D-02 0.318872D-03 0.267051D-11 19(1) 14(1) -0.500514D-03 0.226756D-02 0.287485D-11 19(1) 15(1) 0.734435D-02 0.546243D-03 -0.597799D-11 19(1) 16(1) 0.108200D-05 0.632326D-04 -0.192892D-10 19(1) 17(1) -0.122636D-04 0.663266D-03 0.131927D-10 19(1) 18(1) -0.751731D-02 0.702363D-03 -0.221215D-10 20(1) 1(1) -0.117256D-03 0.721067D-04 -0.110352D-10 20(1) 2(1) -0.907005D-03 0.407977D-04 0.986589D-12 20(1) 3(1) 0.178676D-04 0.100489D-02 -0.508551D-11 20(1) 4(1) 0.220013D-03 0.128571D-03 -0.109183D-12 20(1) 5(1) 0.103673D-02 0.182857D-05 0.375880D-10 20(1) 6(1) -0.503555D-04 -0.886239D-03 0.609560D-12 20(1) 7(1) 0.150023D-02 0.536263D-04 0.345112D-10 20(1) 8(1) 0.171335D-02 0.218646D-05 -0.347099D-10 20(1) 9(1) 0.542001D-02 0.847507D-04 0.185586D-10 20(1) 10(1) -0.491747D-03 0.418190D-03 -0.354596D-11 20(1) 11(1) -0.400113D-02 0.544666D-04 -0.583342D-11 20(1) 12(1) -0.273280D-03 -0.128280D-02 -0.780445D-11 20(1) 13(1) 0.270815D-03 0.455634D-03 0.408895D-11 20(1) 14(1) -0.335988D-02 0.287762D-03 0.228030D-10 20(1) 15(1) 0.493413D-02 0.814287D-02 0.370254D-10 20(1) 16(1) 0.462625D-01 -0.464367D-03 0.922991D-10 20(1) 17(1) -0.774500D-02 0.162918D-03 0.713547D-10 20(1) 18(1) -0.621368D-03 0.552540D-02 -0.187466D-11 20(1) 19(1) 0.735067D-02 -0.236739D-03 -0.531145D-11 21(1) 1(1) -0.282243D-03 0.184545D-06 0.559666D-11 21(1) 2(1) -0.699363D-07 0.142865D-03 -0.901872D-11 21(1) 3(1) -0.288330D-04 0.101048D-04 0.596814D-11 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0.645856D-10 0.231023D-10 -0.287564D-04 37(1) 22(1) -0.209657D-09 0.655335D-10 0.174467D-05 37(1) 23(1) -0.151949D-09 0.355792D-10 0.105815D-02 37(1) 24(1) 0.106051D-09 0.820429D-10 0.487467D-04 37(1) 25(1) -0.940117D-05 -0.660986D-03 -0.819328D-11 37(1) 26(1) -0.108384D-03 0.943176D-04 0.177560D-10 37(1) 27(1) -0.193462D-03 0.247190D-05 0.256529D-10 37(1) 28(1) -0.877553D-03 -0.763033D-04 -0.223689D-10 37(1) 29(1) 0.423552D-03 0.697326D-04 0.272823D-10 37(1) 30(1) -0.495826D-03 0.239033D-02 -0.256396D-10 37(1) 31(1) -0.108032D-02 0.123486D-02 0.207440D-10 37(1) 32(1) 0.169220D-01 0.275360D-02 -0.284774D-10 37(1) 33(1) 0.443611D-04 0.864197D-03 -0.113087D-10 37(1) 34(1) -0.764013D-02 -0.153430D-02 0.232810D-10 37(1) 35(1) -0.218755D-01 0.123896D-02 -0.924328D-10 37(1) 36(1) 0.602896D-03 0.863918D-02 0.479315D-10 38(1) 1(1) -0.585725D-11 -0.366211D-10 0.135090D-03 38(1) 2(1) -0.528283D-10 -0.982967D-10 0.370162D-04 38(1) 3(1) 0.511375D-11 -0.355043D-10 -0.427830D-03 38(1) 4(1) -0.835366D-11 -0.431187D-10 -0.248238D-03 38(1) 5(1) -0.285245D-10 -0.108747D-11 0.465026D-04 38(1) 6(1) 0.235156D-10 0.766206D-11 0.367631D-02 38(1) 7(1) -0.305422D-11 0.884087D-11 0.626413D-04 38(1) 8(1) -0.780799D-11 -0.358451D-10 0.755573D-04 38(1) 9(1) -0.384339D-10 -0.819094D-10 0.467106D-03 38(1) 10(1) -0.702687D-11 -0.425845D-10 0.370580D-02 38(1) 11(1) -0.327742D-10 0.672931D-11 0.569666D-03 38(1) 12(1) 0.611116D-10 0.410556D-10 0.168665D-02 38(1) 13(1) 0.180863D-11 -0.171204D-10 0.661412D-03 38(1) 14(1) 0.715498D-10 -0.925247D-10 -0.470566D-04 38(1) 15(1) -0.306765D-10 0.719166D-10 0.115441D-02 38(1) 16(1) 0.794833D-10 -0.225512D-09 0.177645D-03 38(1) 17(1) -0.877682D-10 0.401537D-09 -0.129018D-04 38(1) 18(1) -0.758019D-11 0.628862D-10 -0.597319D-03 38(1) 19(1) -0.295342D-11 0.588648D-10 0.255995D-05 38(1) 20(1) 0.574571D-10 0.513827D-10 -0.624832D-02 38(1) 21(1) -0.986483D-10 -0.193547D-10 -0.733099D-05 38(1) 22(1) -0.601672D-10 0.189481D-09 0.262785D-02 38(1) 23(1) 0.726819D-10 -0.364221D-10 -0.400715D-04 38(1) 24(1) 0.623637D-11 -0.619355D-10 -0.144838D-03 38(1) 25(1) -0.168013D-02 -0.212853D-05 -0.243540D-10 38(1) 26(1) 0.154883D-03 0.233583D-03 -0.828904D-11 38(1) 27(1) -0.743193D-04 -0.273114D-02 -0.231222D-10 38(1) 28(1) 0.751111D-03 0.202732D-03 -0.294076D-11 38(1) 29(1) -0.674003D-03 0.131648D-03 -0.408825D-10 38(1) 30(1) 0.181199D-02 -0.640141D-03 0.232333D-10 38(1) 31(1) 0.183019D-02 -0.826254D-03 -0.127007D-10 38(1) 32(1) -0.191649D-02 0.308161D-02 -0.104378D-10 38(1) 33(1) 0.326194D-02 -0.656596D-03 0.595784D-10 38(1) 34(1) 0.235310D-02 0.137224D-02 0.453355D-10 38(1) 35(1) -0.115555D-02 0.315847D-02 -0.131311D-09 38(1) 36(1) 0.149158D-02 -0.325949D-03 0.102775D-10 38(1) 37(1) -0.387756D-02 0.815798D-05 -0.638789D-10 39(1) 1(1) -0.164916D-09 -0.129670D-09 0.239062D-02 39(1) 2(1) 0.694071D-10 -0.693586D-10 -0.132447D-03 39(1) 3(1) 0.545084D-10 0.105982D-10 -0.114404D-02 39(1) 4(1) 0.121936D-09 0.139687D-10 0.343629D-02 39(1) 5(1) -0.603400D-11 -0.592824D-11 0.772398D-03 39(1) 6(1) -0.241105D-10 0.314758D-11 0.562336D-03 39(1) 7(1) 0.677639D-10 0.481687D-10 0.428722D-02 39(1) 8(1) -0.767021D-10 -0.154565D-09 0.111295D-02 39(1) 9(1) 0.214776D-10 -0.317009D-10 -0.361276D-02 39(1) 10(1) -0.108174D-10 0.709065D-10 0.437049D-04 39(1) 11(1) 0.202863D-09 0.550023D-10 -0.476087D-02 39(1) 12(1) -0.371676D-11 -0.487131D-10 -0.804160D-03 39(1) 13(1) 0.250887D-10 -0.338129D-11 0.463238D-03 39(1) 14(1) -0.360702D-11 0.108643D-09 0.250901D-03 39(1) 15(1) 0.821036D-10 0.171505D-09 -0.758139D-03 39(1) 16(1) -0.563532D-10 0.282175D-10 0.616235D-04 39(1) 17(1) 0.212597D-10 0.723553D-10 -0.137498D-04 39(1) 18(1) -0.244736D-09 -0.899236D-09 0.388526D-03 39(1) 19(1) -0.682435D-10 0.196324D-10 0.278013D-04 39(1) 20(1) 0.178625D-10 -0.108039D-09 -0.547046D-04 39(1) 21(1) 0.915179D-10 -0.292774D-10 0.324179D-03 39(1) 22(1) -0.114408D-09 0.240964D-11 -0.315678D-03 39(1) 23(1) 0.747635D-10 0.196942D-09 0.436029D-03 39(1) 24(1) 0.712036D-10 0.394605D-09 -0.393688D-03 39(1) 25(1) 0.127030D-03 -0.117750D-03 0.409143D-11 39(1) 26(1) -0.262008D-02 0.167127D-02 -0.255165D-09 39(1) 27(1) -0.919876D-04 0.152360D-03 -0.166391D-09 39(1) 28(1) 0.236350D-01 -0.159745D-02 -0.281075D-09 39(1) 29(1) 0.956591D-02 -0.854629D-03 0.356855D-11 39(1) 30(1) -0.168644D-02 0.236195D-02 0.145837D-10 39(1) 31(1) 0.997163D-02 -0.135176D-01 -0.343293D-10 39(1) 32(1) -0.346128D-02 0.274542D-03 0.422952D-10 39(1) 33(1) 0.169842D-03 0.980173D-03 -0.346930D-10 39(1) 34(1) 0.124523D-02 -0.222927D-02 0.120886D-10 39(1) 35(1) 0.194079D-03 0.448781D-03 0.161831D-11 39(1) 36(1) 0.388726D-03 -0.267678D-02 0.634022D-11 39(1) 37(1) -0.296826D-03 -0.864448D-03 -0.342602D-10 39(1) 38(1) 0.191110D-02 0.149365D-03 0.298938D-10 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) 0.277214D-02 -0.255681D-02 0.766133D-10 2(1) -0.475366D-02 -0.639142D-02 0.111086D-10 3(1) 0.145770D-01 -0.149510D-02 0.292188D-10 4(1) 0.275733D-02 0.184832D-01 0.814687D-10 5(1) -0.262358D-02 0.297261D-01 0.832381D-10 6(1) -0.155938D+00 0.111224D-02 -0.389456D-09 7(1) 0.180273D-01 0.227652D-01 -0.875178D-10 8(1) -0.205481D-02 -0.483073D-01 0.327505D-09 9(1) -0.209609D-01 0.756659D-01 0.137574D-09 10(1) 0.429307D-02 -0.192810D-01 0.275702D-10 11(1) -0.105390D-01 -0.484785D-01 -0.179947D-09 12(1) 0.368021D-01 0.266954D-03 0.584599D-10 13(1) -0.728473D-01 0.422064D-02 -0.364164D-09 14(1) -0.446897D-02 0.177663D-01 -0.998791D-10 15(1) 0.533457D-01 0.215761D-02 0.250759D-10 16(1) -0.136205D-02 -0.309038D-01 -0.674095D-10 17(1) 0.557106D-03 0.188567D-01 0.789790D-10 18(1) 0.303328D-01 0.447120D-02 -0.965066D-10 19(1) 0.230229D-03 0.346635D-02 -0.575644D-10 20(1) 0.478906D-01 -0.115311D-02 0.844646D-10 21(1) 0.109731D-03 0.227849D-01 -0.451464D-09 22(1) 0.240206D-02 -0.128828D-02 -0.359958D-09 23(1) -0.184474D-02 -0.656063D-01 -0.579328D-12 24(1) -0.352095D-01 -0.223799D-02 -0.154194D-09 25(1) -0.239073D-10 -0.249401D-10 0.119125D-01 26(1) -0.130234D-09 0.219308D-10 0.155092D-01 27(1) -0.177009D-09 0.278288D-10 -0.426189D-05 28(1) -0.478515D-09 -0.748026D-10 -0.203018D-01 29(1) 0.815564D-09 -0.101300D-08 0.315056D-03 30(1) -0.277893D-09 0.892042D-10 0.550798D-02 31(1) -0.240814D-09 0.176611D-09 0.434829D-02 32(1) 0.722207D-09 0.182910D-08 0.665292D-03 33(1) -0.436848D-09 -0.225982D-09 0.267266D-01 34(1) -0.508940D-09 -0.751162D-10 -0.174730D-01 35(1) -0.413700D-09 0.557619D-09 0.164231D-01 36(1) -0.218423D-10 0.194192D-09 -0.318626D-01 37(1) -0.524246D-09 0.975959D-09 -0.806722D-01 38(1) 0.101088D-08 0.676463D-09 -0.109276D-02 39(1) -0.409136D-08 -0.176381D-08 -0.279506D-01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) 0.125941D-02 -0.512953D-03 -0.513053D-10 2(2) 0.266305D-04 0.127553D-02 -0.425419D-11 3(2) -0.925971D-05 0.404586D-03 0.170723D-11 4(2) -0.359577D-03 -0.304452D-03 -0.366845D-11 5(2) -0.102949D-03 0.197879D-02 0.232385D-11 6(2) 0.195876D-03 0.275198D-02 0.487088D-11 7(2) 0.441615D-04 -0.566203D-02 0.438180D-11 8(2) -0.880395D-04 -0.188461D-02 0.241516D-11 9(2) -0.183171D-02 -0.506981D-02 -0.333655D-10 10(2) 0.817529D-04 -0.231865D-02 0.124720D-10 11(2) 0.688387D-03 0.816385D-03 0.795610D-11 12(2) -0.725952D-03 0.123295D-02 -0.710869D-11 13(2) -0.527170D-03 0.175206D-02 0.242741D-10 14(2) -0.962010D-04 0.158383D-02 0.136379D-10 15(2) 0.640682D-03 -0.188119D-02 -0.226826D-11 16(2) -0.190213D-03 -0.548082D-02 -0.670066D-11 17(2) 0.516256D-04 0.192931D-02 0.153299D-11 18(2) 0.373826D-03 -0.243966D-02 -0.424854D-11 19(2) -0.443478D-02 -0.864209D-02 -0.470392D-10 20(2) -0.291241D-03 -0.256092D-02 0.204030D-10 21(2) -0.185498D-03 0.820893D-03 0.190745D-11 22(2) -0.548057D-01 -0.975749D-02 -0.621798D-10 23(2) -0.556160D-03 -0.401813D-03 0.198259D-10 24(2) -0.157865D-02 -0.195824D-02 0.253830D-10 25(2) -0.590338D-05 0.298589D-03 0.644705D-11 26(2) -0.811965D-03 -0.214100D-02 0.370249D-10 27(2) 0.428455D-04 0.304659D-02 -0.957112D-11 28(2) -0.141211D-02 -0.917613D-02 -0.475284D-10 29(2) 0.233751D-04 0.532202D-03 -0.296188D-11 30(2) -0.734098D-05 0.198284D-02 -0.538413D-11 31(2) 0.435445D-03 0.135034D-02 0.202285D-10 32(2) 0.195373D-04 -0.433107D-03 0.157191D-10 33(2) 0.325298D-04 0.226705D-02 -0.478884D-11 34(2) -0.823988D-03 0.839593D-03 0.140175D-10 35(2) 0.355943D-02 0.705646D-03 0.277316D-10 36(2) 0.299578D-03 0.607666D-02 0.169286D-10 37(2) -0.468422D-06 0.658316D-04 -0.143477D-10 38(2) 0.757126D-04 0.556052D-02 -0.433298D-10 39(2) 0.904388D-02 -0.947261D-03 0.223993D-09 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) 0.376479D-04 0.147419D-04 -0.371823D-12 3(1) 1(1) -0.372816D-04 0.204561D-04 0.536714D-10 3(1) 2(1) -0.645594D-03 0.167001D-04 -0.227042D-10 4(1) 1(1) -0.691897D-03 -0.392357D-03 -0.222346D-10 4(1) 2(1) 0.810486D-05 -0.335632D-04 -0.586441D-11 4(1) 3(1) 0.827688D-04 0.664553D-05 0.202439D-10 5(1) 1(1) 0.753299D-03 0.152128D-04 0.163128D-10 5(1) 2(1) -0.159803D-04 -0.128226D-02 0.210809D-11 5(1) 3(1) 0.121647D-02 0.163585D-04 0.846764D-11 5(1) 4(1) 0.229624D-03 0.117329D-02 0.224517D-11 6(1) 1(1) 0.418744D-03 -0.170388D-03 0.184480D-10 6(1) 2(1) -0.867656D-03 0.670693D-05 0.553162D-11 6(1) 3(1) 0.133494D-04 0.754770D-03 0.299198D-11 6(1) 4(1) -0.792663D-03 -0.240100D-04 0.415105D-11 6(1) 5(1) -0.117613D-01 0.737749D-04 -0.838563D-11 7(1) 1(1) -0.130311D-02 -0.314695D-03 0.114173D-10 7(1) 2(1) -0.174864D-04 -0.996929D-04 0.784842D-11 7(1) 3(1) 0.109723D-03 0.105519D-03 -0.681501D-11 7(1) 4(1) 0.107710D-02 0.161608D-03 -0.675233D-11 7(1) 5(1) -0.126269D-02 0.101422D-03 0.262704D-11 7(1) 6(1) -0.339541D-03 0.300117D-03 -0.404354D-11 8(1) 1(1) 0.543727D-03 0.123455D-03 0.140131D-10 8(1) 2(1) 0.433022D-05 -0.907922D-03 0.395084D-11 8(1) 3(1) 0.823553D-03 -0.618852D-04 0.231151D-11 8(1) 4(1) -0.345403D-03 -0.617189D-03 0.544143D-10 8(1) 5(1) 0.273213D-03 0.126468D-02 -0.337935D-11 8(1) 6(1) -0.590876D-03 -0.542800D-04 -0.124340D-10 8(1) 7(1) 0.758106D-04 -0.127246D-02 -0.278034D-11 9(1) 1(1) 0.166650D-02 0.395073D-03 -0.146457D-10 9(1) 2(1) 0.325020D-04 -0.498626D-04 -0.210558D-11 9(1) 3(1) 0.140155D-03 -0.126996D-03 -0.115286D-10 9(1) 4(1) -0.660311D-03 -0.126547D-02 0.114964D-11 9(1) 5(1) 0.473249D-03 0.876100D-03 0.808750D-11 9(1) 6(1) -0.172806D-02 -0.111375D-03 -0.888304D-11 9(1) 7(1) 0.150110D-02 -0.419038D-03 -0.185190D-10 9(1) 8(1) -0.374829D-03 0.188972D-02 0.148566D-10 10(1) 1(1) -0.160287D-03 0.650686D-04 -0.361555D-10 10(1) 2(1) 0.616638D-03 0.255656D-05 0.150568D-10 10(1) 3(1) -0.723308D-04 -0.163011D-02 0.122587D-10 10(1) 4(1) 0.852333D-04 0.157501D-03 -0.221391D-10 10(1) 5(1) -0.396171D-03 -0.109765D-03 0.204955D-10 10(1) 6(1) 0.124809D-03 -0.395228D-03 0.816938D-11 10(1) 7(1) 0.115918D-03 0.772658D-03 -0.108057D-11 10(1) 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-0.780799D-11 -0.358451D-10 0.755573D-04 38(1) 9(1) -0.384339D-10 -0.819094D-10 0.467106D-03 38(1) 10(1) -0.702687D-11 -0.425845D-10 0.370580D-02 38(1) 11(1) -0.327742D-10 0.672931D-11 0.569666D-03 38(1) 12(1) 0.611116D-10 0.410556D-10 0.168665D-02 38(1) 13(1) 0.180863D-11 -0.171204D-10 0.661412D-03 38(1) 14(1) 0.715498D-10 -0.925247D-10 -0.470566D-04 38(1) 15(1) -0.306765D-10 0.719166D-10 0.115441D-02 38(1) 16(1) 0.794833D-10 -0.225512D-09 0.177645D-03 38(1) 17(1) -0.877682D-10 0.401537D-09 -0.129018D-04 38(1) 18(1) -0.758019D-11 0.628862D-10 -0.597319D-03 38(1) 19(1) -0.295342D-11 0.588648D-10 0.255995D-05 38(1) 20(1) 0.574571D-10 0.513827D-10 -0.624832D-02 38(1) 21(1) -0.986483D-10 -0.193547D-10 -0.733099D-05 38(1) 22(1) -0.601672D-10 0.189481D-09 0.262785D-02 38(1) 23(1) 0.726819D-10 -0.364221D-10 -0.400715D-04 38(1) 24(1) 0.623637D-11 -0.619355D-10 -0.144838D-03 38(1) 25(1) -0.168013D-02 -0.212853D-05 -0.243540D-10 38(1) 26(1) 0.154883D-03 0.233583D-03 -0.828904D-11 38(1) 27(1) -0.743193D-04 -0.273114D-02 -0.231222D-10 38(1) 28(1) 0.751111D-03 0.202732D-03 -0.294076D-11 38(1) 29(1) -0.674003D-03 0.131648D-03 -0.408825D-10 38(1) 30(1) 0.181199D-02 -0.640141D-03 0.232333D-10 38(1) 31(1) 0.183019D-02 -0.826254D-03 -0.127007D-10 38(1) 32(1) -0.191649D-02 0.308161D-02 -0.104378D-10 38(1) 33(1) 0.326194D-02 -0.656596D-03 0.595784D-10 38(1) 34(1) 0.372030D-01 -0.999003D-03 0.180361D-09 38(1) 35(1) 0.149340D-02 0.340391D-02 -0.939901D-10 38(1) 36(1) 0.149158D-02 -0.325949D-03 0.102775D-10 38(1) 37(1) -0.387756D-02 0.815798D-05 -0.638789D-10 39(1) 1(1) -0.164916D-09 -0.129670D-09 0.239062D-02 39(1) 2(1) 0.694071D-10 -0.693586D-10 -0.132447D-03 39(1) 3(1) 0.545084D-10 0.105982D-10 -0.114404D-02 39(1) 4(1) 0.117204D-09 0.147891D-10 0.401212D-02 39(1) 5(1) -0.603400D-11 -0.592824D-11 0.772398D-03 39(1) 6(1) -0.241105D-10 0.314758D-11 0.562336D-03 39(1) 7(1) 0.677639D-10 0.481687D-10 0.428722D-02 39(1) 8(1) -0.767021D-10 -0.154565D-09 0.111295D-02 39(1) 9(1) -0.119940D-10 -0.375421D-10 -0.472058D-02 39(1) 10(1) -0.108174D-10 0.709065D-10 0.437049D-04 39(1) 11(1) 0.179592D-09 0.504439D-10 -0.588170D-02 39(1) 12(1) -0.371676D-11 -0.487131D-10 -0.804160D-03 39(1) 13(1) 0.250887D-10 -0.338129D-11 0.463238D-03 39(1) 14(1) -0.360702D-11 0.108643D-09 0.250901D-03 39(1) 15(1) 0.821036D-10 0.171505D-09 -0.758139D-03 39(1) 16(1) -0.558298D-10 0.270841D-10 0.553094D-04 39(1) 17(1) 0.212597D-10 0.723553D-10 -0.137498D-04 39(1) 18(1) -0.244736D-09 -0.899236D-09 0.388526D-03 39(1) 19(1) -0.682435D-10 0.196324D-10 0.278013D-04 39(1) 20(1) 0.178625D-10 -0.108039D-09 -0.547046D-04 39(1) 21(1) 0.915179D-10 -0.292774D-10 0.324179D-03 39(1) 22(1) -0.114408D-09 0.240964D-11 -0.315678D-03 39(1) 23(1) 0.747635D-10 0.196942D-09 0.436029D-03 39(1) 24(1) 0.712036D-10 0.394605D-09 -0.393688D-03 39(1) 25(1) 0.127030D-03 -0.117750D-03 0.409143D-11 39(1) 26(1) -0.262008D-02 0.167127D-02 -0.255165D-09 39(1) 27(1) -0.919876D-04 0.152360D-03 -0.166391D-09 39(1) 28(1) 0.236350D-01 -0.159745D-02 -0.281075D-09 39(1) 29(1) 0.956591D-02 -0.854629D-03 0.356855D-11 39(1) 30(1) -0.168644D-02 0.236195D-02 0.145837D-10 39(1) 31(1) 0.997163D-02 -0.135176D-01 -0.343293D-10 39(1) 32(1) -0.346128D-02 0.274542D-03 0.422952D-10 39(1) 33(1) 0.169842D-03 0.980173D-03 -0.346930D-10 39(1) 34(1) 0.124523D-02 -0.222927D-02 0.120886D-10 39(1) 35(1) 0.194079D-03 0.448781D-03 0.161831D-11 39(1) 36(1) 0.388726D-03 -0.267678D-02 0.634022D-11 39(1) 37(1) -0.296826D-03 -0.864448D-03 -0.342602D-10 39(1) 38(1) 0.191110D-02 0.149365D-03 0.298938D-10 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3182.160 2947.319 0.30301877 0.67880775 2(1) 3106.680 2945.869 1.08509291 3.02681432 3(1) 3099.630 2957.549 11.00649603 10.28421575 4(1) 3075.760 2829.420 21.36769250 16.00172802 5(1) 1883.792 1855.405 32.50871101 26.75719405 6(1) 1816.684 1790.305 832.87263015 705.03577326 7(1) 1515.560 1481.302 25.29867387 20.22788369 8(1) 1487.528 1458.328 1.30958518 55.21072697 9(1) 1475.294 1433.610 178.13205992 143.11963456 10(1) 1463.765 1436.211 1.30089998 9.07502762 11(1) 1438.888 1396.789 62.85298562 55.67253173 12(1) 1332.526 1292.325 152.01495517 28.34631946 13(1) 1324.704 1303.609 28.35259828 112.40516479 14(1) 1293.204 1267.619 7.43696274 6.88947499 15(1) 1147.073 1110.348 111.33048351 51.25366107 16(1) 1104.148 1075.859 17.38102212 16.67164247 17(1) 1030.560 1010.916 6.02450047 5.82618412 18(1) 969.695 947.892 22.71127458 14.43033483 19(1) 725.677 716.832 0.22373988 0.14009805 20(1) 685.746 662.480 47.81016747 24.61968670 21(1) 606.506 599.602 4.30000020 5.04110251 22(1) 573.963 571.049 0.23270728 0.06870601 23(1) 393.652 375.224 26.14268588 26.17474826 24(1) 288.163 239.235 4.67135644 4.82227225 25(1) 3155.892 2975.745 3.03152617 6.83846769 26(1) 3148.303 2905.093 10.28245081 11.31608288 27(1) 3140.378 2960.220 0.00067528 0.00000087 28(1) 1495.533 1453.056 11.77050988 9.69855635 29(1) 1257.607 1232.884 0.00587564 0.00198178 30(1) 1178.846 1171.512 1.11229640 0.57555598 31(1) 1162.012 1135.021 0.85678194 0.34753471 32(1) 1034.301 1021.175 0.00726024 0.00731951 33(1) 843.302 840.048 10.69251772 9.71733655 34(1) 587.710 581.103 3.46770823 2.87307318 35(1) 582.893 579.061 0.67668328 2.52924495 36(1) 220.406 219.559 0.76611327 3.60970457 37(1) 123.326 117.657 15.69619338 12.40000334 38(1) 88.831 108.959 0.00213034 0.00210701 39(1) 53.744 -216.203 0.15019604 2.73527840 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 6364.319 5788.537 0.17334684 2(2) 6213.359 5911.447 0.15582026 3(2) 6199.261 5851.956 0.01552054 4(2) 6151.520 5643.661 0.02028824 5(2) 3767.584 3701.904 0.23537208 6(2) 3633.368 3571.416 0.44023195 7(2) 3031.119 2958.894 1.53623523 8(2) 2975.056 2911.084 0.16780298 9(2) 2950.587 2864.001 1.34771574 10(2) 2927.530 2865.826 0.24981492 11(2) 2877.777 2791.498 0.05155094 12(2) 2665.051 2588.141 0.08580195 13(2) 2649.409 2595.585 0.14071056 14(2) 2586.408 2528.629 0.10309998 15(2) 2294.147 2217.865 0.14184682 16(2) 2208.296 2156.830 1.05047787 17(2) 2061.121 2015.654 0.12158674 18(2) 1939.390 1895.355 0.18697561 19(2) 1451.354 1433.575 2.19044719 20(2) 1371.492 1353.370 0.14559474 21(2) 1213.011 1199.017 0.01375256 22(2) 1147.926 1143.852 57.40243422 23(2) 787.304 749.322 0.00571257 24(2) 576.325 470.618 0.04821840 25(2) 6311.783 5947.304 0.00859003 26(2) 6296.606 5696.281 0.48366337 27(2) 6280.756 5747.316 0.86404408 28(2) 2991.066 2913.630 4.06701203 29(2) 2515.213 2461.560 0.01131245 30(2) 2357.691 2314.733 0.14738082 31(2) 2324.024 2294.624 0.07480269 32(2) 2068.603 2041.000 0.00621261 33(2) 1686.604 1683.492 0.14014619 34(2) 1175.420 1162.775 0.02605847 35(2) 1165.786 1159.053 0.24715081 36(2) 440.812 431.191 0.25846999 37(2) 246.653 244.318 0.00001715 38(2) 177.662 230.128 0.11524934 39(2) 107.487 -618.954 0.82882596 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6288.839 5893.207 0.00015601 3(1) 1(1) 6281.790 5876.331 0.00017209 3(1) 2(1) 6206.310 5796.058 0.03914708 4(1) 1(1) 6257.919 5712.407 0.05852617 4(1) 2(1) 6182.439 5799.258 0.00011196 4(1) 3(1) 6175.390 5782.391 0.00064564 5(1) 1(1) 5065.951 4802.817 0.04415346 5(1) 2(1) 4990.471 4800.772 0.12784611 5(1) 3(1) 4983.422 4784.079 0.11466647 5(1) 4(1) 4959.552 4708.733 0.10899208 6(1) 1(1) 4998.844 4737.853 0.01568100 6(1) 2(1) 4923.364 4735.276 0.05773286 6(1) 3(1) 4916.314 4719.469 0.04355272 6(1) 4(1) 4892.444 4643.907 0.04729514 6(1) 5(1) 3700.476 3627.037 8.12523246 7(1) 1(1) 4697.719 4418.078 0.12857898 7(1) 2(1) 4622.239 4421.653 0.00073355 7(1) 3(1) 4615.190 4404.769 0.00165300 7(1) 4(1) 4591.319 4311.727 0.08283018 7(1) 5(1) 3399.351 3330.971 0.08655950 7(1) 6(1) 3332.244 3265.952 0.01086122 8(1) 1(1) 4669.688 4404.314 0.02217318 8(1) 2(1) 4594.208 4406.853 0.05882916 8(1) 3(1) 4587.158 4375.623 0.04833095 8(1) 4(1) 4563.288 4311.459 0.03492586 8(1) 5(1) 3371.320 3313.537 0.08983023 8(1) 6(1) 3304.212 3248.312 0.01852066 8(1) 7(1) 3003.088 2933.688 0.07719637 9(1) 1(1) 4657.453 4371.996 0.20768057 9(1) 2(1) 4581.973 4381.241 0.00025135 9(1) 3(1) 4574.924 4364.047 0.00252803 9(1) 4(1) 4551.053 4287.375 0.14145942 9(1) 5(1) 3359.085 3289.837 0.05282399 9(1) 6(1) 3291.978 3224.285 0.15657032 9(1) 7(1) 2990.853 2909.396 0.11443804 9(1) 8(1) 2962.822 2889.743 0.17368870 10(1) 1(1) 4645.925 4383.448 0.00212432 10(1) 2(1) 4570.445 4379.798 0.02696988 10(1) 3(1) 4563.395 4353.682 0.18771606 10(1) 4(1) 4539.525 4289.619 0.00222788 10(1) 5(1) 3347.557 3291.390 0.00900786 10(1) 6(1) 3280.449 3226.362 0.00897531 10(1) 7(1) 2979.325 2911.872 0.02878528 10(1) 8(1) 2951.293 2865.003 3.90171049 10(1) 9(1) 2939.059 2868.453 0.23089607 11(1) 1(1) 4621.048 4337.809 0.63667598 11(1) 2(1) 4545.568 4346.850 0.00548653 11(1) 3(1) 4538.519 4329.963 0.00496477 11(1) 4(1) 4514.648 4262.793 0.19708589 11(1) 5(1) 3322.680 3256.135 0.00480614 11(1) 6(1) 3255.573 3190.794 0.01221519 11(1) 7(1) 2954.448 2871.916 0.33018722 11(1) 8(1) 2926.417 2858.384 0.00295117 11(1) 9(1) 2914.182 2827.866 0.16558377 11(1) 10(1) 2902.653 2837.101 0.04846133 12(1) 1(1) 4514.685 4241.533 0.09301707 12(1) 2(1) 4439.205 4243.510 0.01357736 12(1) 3(1) 4432.156 4227.017 0.00216600 12(1) 4(1) 4408.285 4148.705 0.00930692 12(1) 5(1) 3216.317 3149.142 0.05416382 12(1) 6(1) 3149.210 3085.298 0.00688842 12(1) 7(1) 2848.085 2770.712 0.24323134 12(1) 8(1) 2820.054 2753.034 0.67701432 12(1) 9(1) 2807.819 2726.945 0.92520647 12(1) 10(1) 2796.291 2731.735 0.06897599 12(1) 11(1) 2771.414 2694.972 1.30084088 13(1) 1(1) 4506.864 4245.213 0.07559534 13(1) 2(1) 4431.384 4246.125 0.00217943 13(1) 3(1) 4424.335 4230.302 0.00101740 13(1) 4(1) 4400.464 4152.075 0.01882234 13(1) 5(1) 3208.496 3152.755 0.66082228 13(1) 6(1) 3141.388 3088.954 0.04743212 13(1) 7(1) 2840.264 2774.422 0.09067796 13(1) 8(1) 2812.232 2757.114 0.00241425 13(1) 9(1) 2799.998 2732.378 0.37761160 13(1) 10(1) 2788.469 2735.385 0.03492254 13(1) 11(1) 2763.593 2699.152 0.55777080 13(1) 12(1) 2657.230 2589.784 0.11746970 14(1) 1(1) 4475.363 4215.064 0.00056502 14(1) 2(1) 4399.883 4217.881 0.00758763 14(1) 3(1) 4392.834 4201.463 0.00002344 14(1) 4(1) 4368.964 4121.105 0.00553478 14(1) 5(1) 3176.996 3121.630 0.01380313 14(1) 6(1) 3109.888 3056.881 0.28861478 14(1) 7(1) 2808.763 2743.391 0.00242912 14(1) 8(1) 2780.732 2724.254 0.06743639 14(1) 9(1) 2768.497 2701.438 0.03672701 14(1) 10(1) 2756.969 2702.078 0.01193935 14(1) 11(1) 2732.092 2668.148 0.01211964 14(1) 12(1) 2625.730 2559.371 0.02940848 14(1) 13(1) 2617.908 2559.204 0.00943094 15(1) 1(1) 4329.233 4052.681 0.12973763 15(1) 2(1) 4253.753 4055.380 0.00490622 15(1) 3(1) 4246.704 4038.494 0.01330112 15(1) 4(1) 4222.833 3961.437 0.03861431 15(1) 5(1) 3030.865 2965.408 0.03586040 15(1) 6(1) 2963.757 2899.589 0.00489428 15(1) 7(1) 2662.633 2585.082 0.14744669 15(1) 8(1) 2634.601 2567.690 0.24385489 15(1) 9(1) 2622.367 2540.425 0.91608954 15(1) 10(1) 2610.838 2546.127 0.05311124 15(1) 11(1) 2585.962 2508.494 0.22207465 15(1) 12(1) 2479.599 2403.331 0.17166797 15(1) 13(1) 2471.778 2408.134 0.06593371 15(1) 14(1) 2440.277 2377.219 0.00174643 16(1) 1(1) 4286.308 4028.750 0.00035026 16(1) 2(1) 4210.828 4026.771 0.00617973 16(1) 3(1) 4203.778 4009.879 0.01197651 16(1) 4(1) 4179.908 3934.514 0.09811736 16(1) 5(1) 2987.940 2933.986 0.00124287 16(1) 6(1) 2920.832 2870.817 0.02794497 16(1) 7(1) 2619.708 2555.030 0.03362337 16(1) 8(1) 2591.676 2537.859 0.16954786 16(1) 9(1) 2579.441 2511.876 0.08320654 16(1) 10(1) 2567.913 2516.501 0.01651988 16(1) 11(1) 2543.036 2476.353 0.01022037 16(1) 12(1) 2436.674 2374.012 0.53008269 16(1) 13(1) 2428.852 2378.308 0.00562978 16(1) 14(1) 2397.352 2346.284 0.00358524 16(1) 15(1) 2251.221 2187.416 1.33558089 17(1) 1(1) 4212.720 3958.379 0.00087744 17(1) 2(1) 4137.240 3956.119 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1(1) 3867.905 3624.015 0.00111203 20(1) 2(1) 3792.425 3622.676 0.04835969 20(1) 3(1) 3785.376 3605.856 0.05898452 20(1) 4(1) 3761.506 3530.156 0.00371225 20(1) 5(1) 2569.538 2532.465 0.04407952 20(1) 6(1) 2502.430 2468.529 0.03149899 20(1) 7(1) 2201.305 2152.709 0.07856182 20(1) 8(1) 2173.274 2134.825 0.10148786 20(1) 9(1) 2161.039 2110.522 1.00427742 20(1) 10(1) 2149.511 2112.900 0.01425799 20(1) 11(1) 2124.634 2077.688 0.53874532 20(1) 12(1) 2018.272 1972.796 0.05495812 20(1) 13(1) 2010.450 1976.135 0.00899067 20(1) 14(1) 1978.950 1942.932 0.35779673 20(1) 15(1) 1832.819 1784.203 2.61926115 20(1) 16(1) 1789.894 1754.196 60.80466315 20(1) 17(1) 1716.306 1685.840 1.63835766 20(1) 18(1) 1655.441 1624.844 0.81349370 20(1) 19(1) 1411.423 1393.786 1.22083568 21(1) 1(1) 3788.665 3546.831 0.00457556 21(1) 2(1) 3713.185 3545.403 0.00117186 21(1) 3(1) 3706.136 3528.521 0.00005334 21(1) 4(1) 3682.265 3452.888 0.02136120 21(1) 5(1) 2490.297 2453.632 0.00583111 21(1) 6(1) 2423.190 2389.756 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2404.680 2342.705 0.04366261 29(1) 16(1) 2361.755 2313.469 0.00010217 29(1) 17(1) 2288.167 2238.668 0.00002190 29(1) 18(1) 2227.302 2180.414 0.01833339 29(1) 19(1) 1983.283 1949.445 0.00001413 29(1) 20(1) 1943.353 1907.715 0.00296568 29(1) 21(1) 1864.112 1832.666 0.00003132 29(1) 22(1) 1831.570 1804.408 0.00676217 29(1) 23(1) 1651.259 1608.443 0.00000315 29(1) 24(1) 1545.769 1472.616 0.00018685 29(1) 25(1) 4413.498 4205.546 0.06669507 29(1) 26(1) 4405.910 4137.606 0.00206067 29(1) 27(1) 4397.985 4191.216 0.00397497 29(1) 28(1) 2753.140 2684.521 0.00069261 30(1) 1(1) 4361.005 4105.336 0.00179126 30(1) 2(1) 4285.525 4100.586 0.01725613 30(1) 3(1) 4278.476 4083.746 0.00003289 30(1) 4(1) 4254.606 4011.337 0.00875910 30(1) 5(1) 3062.638 3012.344 0.01955068 30(1) 6(1) 2995.530 2947.854 0.00000415 30(1) 7(1) 2694.405 2633.618 0.00323257 30(1) 8(1) 2666.374 2615.548 0.01620412 30(1) 9(1) 2654.139 2592.533 0.00124176 30(1) 10(1) 2642.611 2593.109 0.00004847 30(1) 11(1) 2617.734 2558.884 0.00083105 30(1) 12(1) 2511.371 2451.758 0.00036144 30(1) 13(1) 2503.550 2454.192 0.00003741 30(1) 14(1) 2472.050 2420.724 0.06812898 30(1) 15(1) 2325.919 2267.004 0.00000083 30(1) 16(1) 2282.994 2236.837 0.00061829 30(1) 17(1) 2209.406 2166.559 0.08497809 30(1) 18(1) 2148.541 2105.527 0.00005610 30(1) 19(1) 1904.523 1874.377 0.00394459 30(1) 20(1) 1864.592 1834.371 0.00000197 30(1) 21(1) 1785.351 1756.444 0.00150739 30(1) 22(1) 1752.809 1730.119 0.00009147 30(1) 23(1) 1572.498 1533.656 0.00000933 30(1) 24(1) 1467.008 1397.602 0.03559314 30(1) 25(1) 4334.737 4131.654 0.00493096 30(1) 26(1) 4327.149 4062.640 0.00951036 30(1) 27(1) 4319.224 4116.064 0.01071197 30(1) 28(1) 2674.379 2609.574 0.01303590 30(1) 29(1) 2436.452 2387.402 0.11653168 31(1) 1(1) 4344.172 4091.646 0.02307134 31(1) 2(1) 4268.692 4094.125 0.00012408 31(1) 3(1) 4261.642 4077.248 0.00152385 31(1) 4(1) 4237.772 3995.559 0.13628441 31(1) 5(1) 3045.804 3003.650 0.00088246 31(1) 6(1) 2978.696 2938.712 0.00134479 31(1) 7(1) 2677.572 2616.008 0.03441415 31(1) 8(1) 2649.540 2606.762 0.00240729 31(1) 9(1) 2637.306 2583.166 0.04217166 31(1) 10(1) 2625.777 2584.662 0.00078675 31(1) 11(1) 2600.901 2546.089 0.03387217 31(1) 12(1) 2494.538 2445.015 0.00640217 31(1) 13(1) 2486.716 2448.140 0.00288842 31(1) 14(1) 2455.216 2415.922 0.00699927 31(1) 15(1) 2309.085 2258.781 0.00074292 31(1) 16(1) 2266.160 2226.605 0.01114645 31(1) 17(1) 2192.573 2159.297 0.00098364 31(1) 18(1) 2131.707 2099.682 0.00055216 31(1) 19(1) 1887.689 1864.603 0.00606796 31(1) 20(1) 1847.758 1825.265 0.00039854 31(1) 21(1) 1768.518 1747.778 0.00851106 31(1) 22(1) 1735.975 1720.269 0.00343459 31(1) 23(1) 1555.664 1523.438 0.00056031 31(1) 24(1) 1450.175 1385.938 0.39437695 31(1) 25(1) 4317.904 4124.025 0.00142237 31(1) 26(1) 4310.315 4046.355 0.07694811 31(1) 27(1) 4302.390 4108.589 0.00070429 31(1) 28(1) 2657.545 2596.217 0.40475947 31(1) 29(1) 2419.619 2381.298 0.00301684 31(1) 30(1) 2340.858 2306.338 0.00234202 32(1) 1(1) 4216.461 3968.430 0.00012707 32(1) 2(1) 4140.981 3964.113 0.00006333 32(1) 3(1) 4133.932 3947.607 0.25309975 32(1) 4(1) 4110.061 3874.511 0.00006166 32(1) 5(1) 2918.093 2875.468 0.00000127 32(1) 6(1) 2850.985 2810.013 0.01733727 32(1) 7(1) 2549.861 2496.900 0.00002641 32(1) 8(1) 2521.829 2475.396 0.00009935 32(1) 9(1) 2509.595 2454.699 0.00118423 32(1) 10(1) 2498.066 2454.101 0.32564121 32(1) 11(1) 2473.190 2421.906 0.00105682 32(1) 12(1) 2366.827 2316.479 0.08556655 32(1) 13(1) 2359.006 2320.306 0.01575223 32(1) 14(1) 2327.505 2287.667 0.00014398 32(1) 15(1) 2181.375 2129.681 0.02273846 32(1) 16(1) 2138.449 2099.787 0.00008812 32(1) 17(1) 2064.862 2031.493 0.00001768 32(1) 18(1) 2003.996 1969.921 0.00213879 32(1) 19(1) 1759.978 1737.611 0.00002894 32(1) 20(1) 1720.047 1697.598 0.00834146 32(1) 21(1) 1640.807 1620.513 0.00000086 32(1) 22(1) 1608.264 1592.193 0.00065493 32(1) 23(1) 1427.953 1396.499 0.00002362 32(1) 24(1) 1322.464 1260.677 0.00000194 32(1) 25(1) 4190.193 3994.466 0.07041402 32(1) 26(1) 4182.604 3925.764 0.00494319 32(1) 27(1) 4174.679 3979.290 0.00423087 32(1) 28(1) 2529.834 2472.728 0.00791826 32(1) 29(1) 2291.908 2253.999 0.03627905 32(1) 30(1) 2213.147 2178.362 0.00022114 32(1) 31(1) 2196.313 2169.535 0.00155069 33(1) 1(1) 4025.461 3787.306 0.00047046 33(1) 2(1) 3949.981 3786.128 0.15306997 33(1) 3(1) 3942.932 3768.642 0.00002557 33(1) 4(1) 3919.062 3693.394 0.00165865 33(1) 5(1) 2727.094 2694.218 0.01002460 33(1) 6(1) 2659.986 2628.830 0.00000112 33(1) 7(1) 2358.861 2315.844 0.00182620 33(1) 8(1) 2330.830 2296.304 0.36634887 33(1) 9(1) 2318.595 2275.187 0.09121822 33(1) 10(1) 2307.067 2273.979 0.00000059 33(1) 11(1) 2282.190 2241.445 0.01523267 33(1) 12(1) 2175.828 2134.732 0.00069997 33(1) 13(1) 2168.006 2138.911 0.00053225 33(1) 14(1) 2136.506 2106.715 0.01458007 33(1) 15(1) 1990.375 1949.626 0.00046213 33(1) 16(1) 1947.450 1920.047 0.01104588 33(1) 17(1) 1873.862 1851.192 0.01900345 33(1) 18(1) 1812.997 1787.815 0.00131183 33(1) 19(1) 1568.979 1556.465 0.00000342 33(1) 20(1) 1529.048 1516.946 0.00116354 33(1) 21(1) 1449.808 1439.726 0.00033337 33(1) 22(1) 1417.265 1411.346 0.00047184 33(1) 23(1) 1236.954 1215.273 0.00062698 33(1) 24(1) 1131.464 1079.203 0.00000572 33(1) 25(1) 3999.193 3816.395 0.00371285 33(1) 26(1) 3991.605 3744.660 0.00195737 33(1) 27(1) 3983.680 3800.122 0.03177356 33(1) 28(1) 2338.835 2291.607 0.00019798 33(1) 29(1) 2100.909 2071.360 0.00897944 33(1) 30(1) 2022.148 1999.016 0.16666777 33(1) 31(1) 2005.314 1988.481 0.01648607 33(1) 32(1) 1877.603 1860.301 6.94496177 34(1) 1(1) 3769.870 3528.163 0.00028974 34(1) 2(1) 3694.390 3527.378 0.00429909 34(1) 3(1) 3687.340 3510.408 0.00224624 34(1) 4(1) 3663.470 3434.365 0.00289319 34(1) 5(1) 2471.502 2435.148 0.04149824 34(1) 6(1) 2404.394 2370.092 0.00164707 34(1) 7(1) 2103.270 2056.794 0.00003335 34(1) 8(1) 2075.238 2039.878 0.26301537 34(1) 9(1) 2063.004 2015.764 0.03564168 34(1) 10(1) 2051.475 2016.425 0.02687846 34(1) 11(1) 2026.599 1981.853 0.00253114 34(1) 12(1) 1920.236 1876.160 0.00093691 34(1) 13(1) 1912.414 1880.079 0.00814946 34(1) 14(1) 1880.914 1848.817 0.00391360 34(1) 15(1) 1734.783 1690.417 0.00018264 34(1) 16(1) 1691.858 1660.886 0.00166032 34(1) 17(1) 1618.271 1592.411 0.00031519 34(1) 18(1) 1557.405 1528.919 0.05309884 34(1) 19(1) 1313.387 1297.557 0.00464117 34(1) 20(1) 1273.456 1256.581 0.00145893 34(1) 21(1) 1194.216 1180.402 0.06787626 34(1) 22(1) 1161.673 1150.073 1.78716766 34(1) 23(1) 981.362 956.178 0.00247575 34(1) 24(1) 875.873 820.035 0.00057536 34(1) 25(1) 3743.602 3557.333 0.08932173 34(1) 26(1) 3736.013 3485.672 0.00052093 34(1) 27(1) 3728.088 3541.746 0.01216252 34(1) 28(1) 2083.243 2032.472 0.00638197 34(1) 29(1) 1845.317 1813.440 0.20566420 34(1) 30(1) 1766.556 1738.486 1.31017075 34(1) 31(1) 1749.722 1730.188 0.21974432 34(1) 32(1) 1622.011 1601.631 0.99115520 34(1) 33(1) 1431.012 1420.085 16.70750420 35(1) 1(1) 3765.053 3526.300 0.00019450 35(1) 2(1) 3689.573 3525.133 0.00063659 35(1) 3(1) 3682.523 3508.418 0.01029939 35(1) 4(1) 3658.653 3432.329 0.00088943 35(1) 5(1) 2466.685 2432.146 0.00916365 35(1) 6(1) 2399.577 2367.414 0.00892747 35(1) 7(1) 2098.453 2054.809 0.00067425 35(1) 8(1) 2070.421 2036.835 0.04747240 35(1) 9(1) 2058.187 2013.232 0.01567285 35(1) 10(1) 2046.658 2015.089 0.13097823 35(1) 11(1) 2021.781 1979.731 0.00135598 35(1) 12(1) 1915.419 1874.481 0.01882360 35(1) 13(1) 1907.597 1878.167 0.02354829 35(1) 14(1) 1876.097 1846.297 0.00159036 35(1) 15(1) 1729.966 1688.100 0.00800191 35(1) 16(1) 1687.041 1659.087 0.00038557 35(1) 17(1) 1613.453 1590.139 0.00005619 35(1) 18(1) 1552.588 1526.599 0.00411314 35(1) 19(1) 1308.570 1295.595 0.00070174 35(1) 20(1) 1268.639 1252.641 0.00088622 35(1) 21(1) 1189.399 1176.490 0.02970212 35(1) 22(1) 1156.856 1148.937 0.14386327 35(1) 23(1) 976.545 954.365 0.00051702 35(1) 24(1) 871.056 818.292 0.00143302 35(1) 25(1) 3738.784 3555.157 0.01810243 35(1) 26(1) 3731.196 3483.535 0.00091181 35(1) 27(1) 3723.271 3539.735 0.05286897 35(1) 28(1) 2078.426 2030.479 0.00416392 35(1) 29(1) 1840.500 1811.479 0.18529487 35(1) 30(1) 1761.739 1737.461 5.88569584 35(1) 31(1) 1744.905 1727.524 0.15997717 35(1) 32(1) 1617.194 1600.540 0.20739897 35(1) 33(1) 1426.195 1418.799 4.57379054 35(1) 34(1) 1170.603 1160.783 0.08521083 36(1) 1(1) 3402.566 3161.750 0.00093397 36(1) 2(1) 3327.086 3161.055 0.00004787 36(1) 3(1) 3320.036 3144.154 0.00000584 36(1) 4(1) 3296.166 3066.974 0.00484113 36(1) 5(1) 2104.198 2070.858 0.02966322 36(1) 6(1) 2037.090 2005.598 0.00023383 36(1) 7(1) 1735.966 1691.754 0.00024524 36(1) 8(1) 1707.934 1673.523 0.01285662 36(1) 9(1) 1695.700 1648.602 0.03585089 36(1) 10(1) 1684.171 1651.362 0.00041677 36(1) 11(1) 1659.295 1615.063 0.02806457 36(1) 12(1) 1552.932 1510.319 0.01168021 36(1) 13(1) 1545.110 1513.759 0.01443197 36(1) 14(1) 1513.610 1482.596 0.00536446 36(1) 15(1) 1367.479 1324.972 0.01107055 36(1) 16(1) 1324.554 1294.785 0.10590346 36(1) 17(1) 1250.967 1226.069 0.00568953 36(1) 18(1) 1190.101 1162.483 0.00007031 36(1) 19(1) 946.083 932.751 0.04497420 36(1) 20(1) 906.152 891.906 0.00001721 36(1) 21(1) 826.912 814.656 0.03943986 36(1) 22(1) 794.369 786.080 0.00001277 36(1) 23(1) 614.058 589.520 0.01755517 36(1) 24(1) 508.569 453.838 0.00021803 36(1) 25(1) 3376.298 3190.916 0.01687583 36(1) 26(1) 3368.709 3117.719 0.05691470 36(1) 27(1) 3360.784 3175.421 0.00159159 36(1) 28(1) 1715.939 1667.084 0.19278536 36(1) 29(1) 1478.013 1448.368 2.25055091 36(1) 30(1) 1399.252 1373.080 0.05991840 36(1) 31(1) 1382.418 1364.181 0.97971851 36(1) 32(1) 1254.707 1236.124 0.57937578 36(1) 33(1) 1063.708 1054.862 0.01232544 36(1) 34(1) 808.116 795.953 0.01299935 36(1) 35(1) 803.299 793.745 0.00575051 37(1) 1(1) 3305.486 3069.246 0.00003749 37(1) 2(1) 3230.006 3068.228 0.00191210 37(1) 3(1) 3222.957 3051.274 0.00000005 37(1) 4(1) 3199.086 2975.385 0.01014980 37(1) 5(1) 2007.118 1977.680 0.81740252 37(1) 6(1) 1940.011 1912.459 0.00005300 37(1) 7(1) 1638.886 1598.440 0.00086250 37(1) 8(1) 1610.855 1581.605 0.01537363 37(1) 9(1) 1598.620 1557.430 0.00019264 37(1) 10(1) 1587.091 1559.466 0.00001513 37(1) 11(1) 1562.215 1523.615 0.04009769 37(1) 12(1) 1455.852 1418.231 0.00850707 37(1) 13(1) 1448.031 1421.615 0.00437709 37(1) 14(1) 1416.530 1390.079 0.00075477 37(1) 15(1) 1270.400 1231.961 0.00211072 37(1) 16(1) 1227.474 1203.248 0.00256514 37(1) 17(1) 1153.887 1132.965 0.01631689 37(1) 18(1) 1093.021 1070.005 0.00244997 37(1) 19(1) 849.003 839.517 0.00489488 37(1) 20(1) 809.072 796.275 0.00001313 37(1) 21(1) 729.832 722.968 0.00000968 37(1) 22(1) 697.289 693.344 0.00000003 37(1) 23(1) 516.978 498.398 0.00903706 37(1) 24(1) 411.489 360.904 0.00001389 37(1) 25(1) 3279.218 3098.003 0.02192355 37(1) 26(1) 3271.629 3026.650 0.00101179 37(1) 27(1) 3263.704 3082.485 0.00186862 37(1) 28(1) 1618.860 1573.996 0.01977782 37(1) 29(1) 1380.933 1355.634 0.00404509 37(1) 30(1) 1302.172 1280.879 0.12361684 37(1) 31(1) 1285.339 1270.944 0.05540538 37(1) 32(1) 1157.628 1144.460 5.44764763 37(1) 33(1) 966.628 962.272 0.01166871 37(1) 34(1) 711.037 703.480 0.69180079 37(1) 35(1) 706.219 703.499 5.46922342 37(1) 36(1) 343.733 335.220 0.40713770 38(1) 1(1) 3270.990 3055.780 0.00090308 38(1) 2(1) 3195.510 3061.534 0.00006793 38(1) 3(1) 3188.461 3045.741 0.00902803 38(1) 4(1) 3164.591 2961.879 0.00295569 38(1) 5(1) 1972.623 1965.575 0.00006883 38(1) 6(1) 1905.515 1900.290 0.41591202 38(1) 7(1) 1604.390 1585.397 0.00010074 38(1) 8(1) 1576.359 1569.884 0.00014514 38(1) 9(1) 1564.124 1544.894 0.00545866 38(1) 10(1) 1552.596 1549.319 0.34455721 38(1) 11(1) 1527.719 1510.312 0.00793715 38(1) 12(1) 1421.357 1405.569 0.06475304 38(1) 13(1) 1413.535 1408.679 0.00997961 38(1) 14(1) 1382.035 1375.603 0.00004933 38(1) 15(1) 1235.904 1219.660 0.02632197 38(1) 16(1) 1192.979 1187.547 0.00060689 38(1) 17(1) 1119.391 1115.631 0.00000301 38(1) 18(1) 1058.526 1056.838 0.00610630 38(1) 19(1) 814.508 826.050 0.00000009 38(1) 20(1) 774.577 785.890 0.49687295 38(1) 21(1) 695.336 707.466 0.00000062 38(1) 22(1) 662.794 679.239 0.07595934 38(1) 23(1) 482.483 483.986 0.00001259 38(1) 24(1) 376.993 345.745 0.00011746 38(1) 25(1) 3244.722 3090.176 0.14126189 38(1) 26(1) 3237.134 3013.062 0.00383275 38(1) 27(1) 3229.209 3075.503 0.37177805 38(1) 28(1) 1584.364 1560.916 0.01529973 38(1) 29(1) 1346.438 1344.887 0.01027133 38(1) 30(1) 1267.677 1264.913 0.07564997 38(1) 31(1) 1250.843 1257.441 0.08211013 38(1) 32(1) 1123.132 1133.738 0.24178647 38(1) 33(1) 932.133 950.639 0.17044107 38(1) 34(1) 676.541 705.355 15.82103131 38(1) 35(1) 671.724 691.791 0.15478916 38(1) 36(1) 309.237 319.544 0.01206262 38(1) 37(1) 212.157 228.329 0.05559531 39(1) 1(1) 3235.903 2701.115 0.24998954 39(1) 2(1) 3160.423 2729.263 0.00077533 39(1) 3(1) 3153.374 2712.175 0.05748524 39(1) 4(1) 3129.503 2602.682 0.67846159 39(1) 5(1) 1937.535 1641.587 0.01586001 39(1) 6(1) 1870.428 1575.253 0.00806677 39(1) 7(1) 1569.303 1255.668 0.37375214 39(1) 8(1) 1541.272 1244.407 0.02496131 39(1) 9(1) 1529.037 1213.514 0.43791745 39(1) 10(1) 1517.509 1222.288 0.00003781 39(1) 11(1) 1492.632 1183.684 0.66313050 39(1) 12(1) 1386.269 1082.388 0.01133508 39(1) 13(1) 1378.448 1084.040 0.00376713 39(1) 14(1) 1346.947 1052.913 0.00107338 39(1) 15(1) 1200.817 889.495 0.00827938 39(1) 16(1) 1157.892 865.862 0.00004289 39(1) 17(1) 1084.304 794.194 0.00000243 39(1) 18(1) 1023.438 722.794 0.00176690 39(1) 19(1) 779.420 501.124 0.00000627 39(1) 20(1) 739.489 462.478 0.00002241 39(1) 21(1) 660.249 384.328 0.00065408 39(1) 22(1) 627.707 355.054 0.00057298 39(1) 23(1) 447.395 150.781 0.00046423 39(1) 24(1) 341.906 -25.643 0.00006436 39(1) 25(1) 3209.635 2759.004 0.00134046 39(1) 26(1) 3202.046 2656.557 0.41549043 39(1) 27(1) 3194.122 2743.283 0.00140717 39(1) 28(1) 1549.277 1235.804 11.23048380 39(1) 29(1) 1311.350 1017.926 1.52047154 39(1) 30(1) 1232.589 943.522 0.12869731 39(1) 31(1) 1215.756 941.018 4.29981957 39(1) 32(1) 1088.045 807.953 0.15773919 39(1) 33(1) 897.045 623.137 0.00998606 39(1) 34(1) 641.454 362.191 0.03824352 39(1) 35(1) 636.637 362.904 0.00140500 39(1) 36(1) 274.150 -3.127 0.00037050 39(1) 37(1) 177.070 -96.812 0.00130969 39(1) 38(1) 142.574 -120.549 0.00717346 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3182.160 2947.319 0.37988746 0.91881297 2(1) 3106.680 2945.869 1.39340656 4.09901726 3(1) 3099.630 2957.549 14.16597855 13.87224208 4(1) 3075.760 2829.420 27.71485539 22.56195968 5(1) 1883.792 1855.405 68.84529423 57.53195825 6(1) 1816.684 1790.305 1828.96994948 1571.05555974 7(1) 1515.560 1481.302 66.59354791 54.47712743 8(1) 1487.528 1458.328 3.51217364 151.03427920 9(1) 1475.294 1433.610 481.69379832 398.26816978 10(1) 1463.765 1436.211 3.54552013 25.20793339 11(1) 1438.888 1396.789 174.26340341 159.00747087 12(1) 1332.526 1292.325 455.11182191 87.50492255 13(1) 1324.704 1303.609 85.38494742 343.99032351 14(1) 1293.204 1267.619 22.94225161 21.68226485 15(1) 1147.073 1110.348 387.19551295 184.15069413 16(1) 1104.148 1075.859 62.79939267 61.82020626 17(1) 1030.560 1010.916 23.32141976 22.99198586 18(1) 969.695 947.892 93.43590682 60.73303449 19(1) 725.677 716.832 1.23000701 0.77969015 20(1) 685.746 662.480 278.14067059 148.25770068 21(1) 606.506 599.602 28.28401100 33.54054954 22(1) 573.963 571.049 1.61745973 0.47998582 23(1) 393.652 375.224 264.93861234 278.29075940 24(1) 288.163 239.235 64.67146549 80.41449356 25(1) 3155.892 2975.745 3.83218672 9.16791321 26(1) 3148.303 2905.093 13.02949355 15.53972821 27(1) 3140.378 2960.220 0.00085784 0.00000117 28(1) 1495.533 1453.056 31.39833666 26.62761132 29(1) 1257.607 1232.884 0.01863880 0.00641270 30(1) 1178.846 1171.512 3.76418494 1.95996525 31(1) 1162.012 1135.021 2.94148774 1.22152267 32(1) 1034.301 1021.175 0.02800342 0.02859495 33(1) 843.302 840.048 50.58297233 46.14777664 34(1) 587.710 581.103 23.53893481 19.72428788 35(1) 582.893 579.061 4.63131192 17.42504462 36(1) 220.406 219.559 13.86681709 65.58857175 37(1) 123.326 117.657 507.74478499 420.44821988 38(1) 88.831 108.959 0.09567390 0.07714546 39(1) 53.744 -216.203 11.14909353 50.47156180 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 6364.319 5788.537 0.11946880 2(2) 6213.359 5911.447 0.10515684 3(2) 6199.261 5851.956 0.01058067 4(2) 6151.520 5643.661 0.01434137 5(2) 3767.584 3701.904 0.25365136 6(2) 3633.368 3571.416 0.49175469 7(2) 3031.119 2958.894 2.07126508 8(2) 2975.056 2911.084 0.22996002 9(2) 2950.587 2864.001 1.87729537 10(2) 2927.530 2865.826 0.34775711 11(2) 2877.777 2791.498 0.07367271 12(2) 2665.051 2588.141 0.13225638 13(2) 2649.409 2595.585 0.21627132 14(2) 2586.408 2528.629 0.16266003 15(2) 2294.147 2217.865 0.25514779 16(2) 2208.296 2156.830 1.94302470 17(2) 2061.121 2015.654 0.24064545 18(2) 1939.390 1895.355 0.39355177 19(2) 1451.354 1433.575 6.09564824 20(2) 1371.492 1353.370 0.42917704 21(2) 1213.011 1199.017 0.04575787 22(2) 1147.926 1143.852 200.20183123 23(2) 787.304 749.322 0.03041378 24(2) 576.325 470.618 0.40874451 25(2) 6311.783 5947.304 0.00576211 26(2) 6296.606 5696.281 0.33873429 27(2) 6280.756 5747.316 0.59976104 28(2) 2991.066 2913.630 5.56863192 29(2) 2515.213 2461.560 0.01833385 30(2) 2357.691 2314.733 0.25400809 31(2) 2324.024 2294.624 0.13005084 32(2) 2068.603 2041.000 0.01214335 33(2) 1686.604 1683.492 0.33210670 34(2) 1175.420 1162.775 0.08940472 35(2) 1165.786 1159.053 0.85067969 36(2) 440.812 431.191 2.39137770 37(2) 246.653 244.318 0.00028000 38(2) 177.662 230.128 1.99791041 39(2) 107.487 -618.954 5.34210538 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6288.839 5893.207 0.00010561 3(1) 1(1) 6281.790 5876.331 0.00011683 3(1) 2(1) 6206.310 5796.058 0.02694474 4(1) 1(1) 6257.919 5712.407 0.04087317 4(1) 2(1) 6182.439 5799.258 0.00007702 4(1) 3(1) 6175.390 5782.391 0.00044544 5(1) 1(1) 5065.951 4802.817 0.03667550 5(1) 2(1) 4990.471 4800.772 0.10623897 5(1) 3(1) 4983.422 4784.079 0.09561929 5(1) 4(1) 4959.552 4708.733 0.09234179 6(1) 1(1) 4998.844 4737.853 0.01320382 6(1) 2(1) 4923.364 4735.276 0.04863906 6(1) 3(1) 4916.314 4719.469 0.03681541 6(1) 4(1) 4892.444 4643.907 0.04062940 6(1) 5(1) 3700.476 3627.037 8.93698911 7(1) 1(1) 4697.719 4418.078 0.11610315 7(1) 2(1) 4622.239 4421.653 0.00066184 7(1) 3(1) 4615.190 4404.769 0.00149712 7(1) 4(1) 4591.319 4311.727 0.07663810 7(1) 5(1) 3399.351 3330.971 0.10366957 7(1) 6(1) 3332.244 3265.952 0.01326711 8(1) 1(1) 4669.688 4404.314 0.02008432 8(1) 2(1) 4594.208 4406.853 0.05325636 8(1) 3(1) 4587.158 4375.623 0.04406491 8(1) 4(1) 4563.288 4311.459 0.03231694 8(1) 5(1) 3371.320 3313.537 0.10815287 8(1) 6(1) 3304.212 3248.312 0.02274606 8(1) 7(1) 3003.088 2933.688 0.10497607 9(1) 1(1) 4657.453 4371.996 0.18950624 9(1) 2(1) 4581.973 4381.241 0.00022887 9(1) 3(1) 4574.924 4364.047 0.00231100 9(1) 4(1) 4551.053 4287.375 0.13162785 9(1) 5(1) 3359.085 3289.837 0.06405665 9(1) 6(1) 3291.978 3224.285 0.19372402 9(1) 7(1) 2990.853 2909.396 0.15691880 9(1) 8(1) 2962.822 2889.743 0.23978376 10(1) 1(1) 4645.925 4383.448 0.00193336 10(1) 2(1) 4570.445 4379.798 0.02456588 10(1) 3(1) 4563.395 4353.682 0.17200940 10(1) 4(1) 4539.525 4289.619 0.00207196 10(1) 5(1) 3347.557 3291.390 0.01091817 10(1) 6(1) 3280.449 3226.362 0.01109797 10(1) 7(1) 2979.325 2911.872 0.03943716 10(1) 8(1) 2951.293 2865.003 5.43297065 10(1) 9(1) 2939.059 2868.453 0.32112657 11(1) 1(1) 4621.048 4337.809 0.58553849 11(1) 2(1) 4545.568 4346.850 0.00503536 11(1) 3(1) 4538.519 4329.963 0.00457428 11(1) 4(1) 4514.648 4262.793 0.18444576 11(1) 5(1) 3322.680 3256.135 0.00588845 11(1) 6(1) 3255.573 3190.794 0.01527245 11(1) 7(1) 2954.448 2871.916 0.45866538 11(1) 8(1) 2926.417 2858.384 0.00411890 11(1) 9(1) 2914.182 2827.866 0.23359650 11(1) 10(1) 2902.653 2837.101 0.06814406 12(1) 1(1) 4514.685 4241.533 0.08748776 12(1) 2(1) 4439.205 4243.510 0.01276431 12(1) 3(1) 4432.156 4227.017 0.00204424 12(1) 4(1) 4408.285 4148.705 0.00894954 12(1) 5(1) 3216.317 3149.142 0.06861586 12(1) 6(1) 3149.210 3085.298 0.00890696 12(1) 7(1) 2848.085 2770.712 0.35021569 12(1) 8(1) 2820.054 2753.034 0.98105562 12(1) 9(1) 2807.819 2726.945 1.35353564 12(1) 10(1) 2796.291 2731.735 0.10073183 12(1) 11(1) 2771.414 2694.972 1.92565017 13(1) 1(1) 4506.864 4245.213 0.07103999 13(1) 2(1) 4431.384 4246.125 0.00204766 13(1) 3(1) 4424.335 4230.302 0.00095946 13(1) 4(1) 4400.464 4152.075 0.01808489 13(1) 5(1) 3208.496 3152.755 0.83618408 13(1) 6(1) 3141.388 3088.954 0.06125881 13(1) 7(1) 2840.264 2774.422 0.13038769 13(1) 8(1) 2812.232 2757.114 0.00349329 13(1) 9(1) 2799.998 2732.378 0.55133043 13(1) 10(1) 2788.469 2735.385 0.05093247 13(1) 11(1) 2763.593 2699.152 0.82439601 13(1) 12(1) 2657.230 2589.784 0.18095466 14(1) 1(1) 4475.363 4215.064 0.00053477 14(1) 2(1) 4399.883 4217.881 0.00717660 14(1) 3(1) 4392.834 4201.463 0.00002226 14(1) 4(1) 4368.964 4121.105 0.00535790 14(1) 5(1) 3176.996 3121.630 0.01764020 14(1) 6(1) 3109.888 3056.881 0.37665823 14(1) 7(1) 2808.763 2743.391 0.00353239 14(1) 8(1) 2780.732 2724.254 0.09875388 14(1) 9(1) 2768.497 2701.438 0.05423729 14(1) 10(1) 2756.969 2702.078 0.01762747 14(1) 11(1) 2732.092 2668.148 0.01812121 14(1) 12(1) 2625.730 2559.371 0.04584022 14(1) 13(1) 2617.908 2559.204 0.01470136 15(1) 1(1) 4329.233 4052.681 0.12771178 15(1) 2(1) 4253.753 4055.380 0.00482640 15(1) 3(1) 4246.704 4038.494 0.01313942 15(1) 4(1) 4222.833 3961.437 0.03888687 15(1) 5(1) 3030.865 2965.408 0.04824342 15(1) 6(1) 2963.757 2899.589 0.00673379 15(1) 7(1) 2662.633 2585.082 0.22754538 15(1) 8(1) 2634.601 2567.690 0.37887527 15(1) 9(1) 2622.367 2540.425 1.43859643 15(1) 10(1) 2610.838 2546.127 0.08321733 15(1) 11(1) 2585.962 2508.494 0.35317772 15(1) 12(1) 2479.599 2403.331 0.28495944 15(1) 13(1) 2471.778 2408.134 0.10922809 15(1) 14(1) 2440.277 2377.219 0.00293083 16(1) 1(1) 4286.308 4028.750 0.00034684 16(1) 2(1) 4210.828 4026.771 0.00612238 16(1) 3(1) 4203.778 4009.879 0.01191534 16(1) 4(1) 4179.908 3934.514 0.09948606 16(1) 5(1) 2987.940 2933.986 0.00168996 16(1) 6(1) 2920.832 2870.817 0.03883341 16(1) 7(1) 2619.708 2555.030 0.05249920 16(1) 8(1) 2591.676 2537.859 0.26652151 16(1) 9(1) 2579.441 2511.876 0.13214984 16(1) 10(1) 2567.913 2516.501 0.02618890 16(1) 11(1) 2543.036 2476.353 0.01646499 16(1) 12(1) 2436.674 2374.012 0.89077531 16(1) 13(1) 2428.852 2378.308 0.00944346 16(1) 14(1) 2397.352 2346.284 0.00609600 16(1) 15(1) 2251.221 2187.416 2.43582526 17(1) 1(1) 4212.720 3958.379 0.00088432 17(1) 2(1) 4137.240 3956.119 0.03400805 17(1) 3(1) 4130.191 3939.045 0.12727080 17(1) 4(1) 4106.320 3864.406 0.00026735 17(1) 5(1) 2914.352 2865.473 0.00144593 17(1) 6(1) 2847.245 2800.705 0.01833380 17(1) 7(1) 2546.120 2486.736 0.00618249 17(1) 8(1) 2518.089 2468.923 0.00364866 17(1) 9(1) 2505.854 2445.390 0.01490884 17(1) 10(1) 2494.325 2446.275 0.14638149 17(1) 11(1) 2469.449 2411.692 0.00083607 17(1) 12(1) 2363.086 2307.133 0.35273256 17(1) 13(1) 2355.265 2308.502 0.18970404 17(1) 14(1) 2323.764 2274.267 0.06598088 17(1) 15(1) 2177.634 2120.829 0.00056056 17(1) 16(1) 2134.708 2091.011 0.01011392 18(1) 1(1) 4151.855 3889.339 0.09994010 18(1) 2(1) 4076.375 3893.465 0.00114365 18(1) 3(1) 4069.325 3876.586 0.00092787 18(1) 4(1) 4045.455 3798.373 0.02727884 18(1) 5(1) 2853.487 2801.982 0.25957454 18(1) 6(1) 2786.379 2736.703 0.01321927 18(1) 7(1) 2485.254 2422.532 0.19768642 18(1) 8(1) 2457.223 2405.747 0.21664468 18(1) 9(1) 2444.988 2380.148 1.43874181 18(1) 10(1) 2433.460 2384.030 0.03542746 18(1) 11(1) 2408.583 2349.063 0.38110842 18(1) 12(1) 2302.221 2236.592 1.25306441 18(1) 13(1) 2294.399 2244.662 0.00985695 18(1) 14(1) 2262.899 2215.323 0.04168788 18(1) 15(1) 2116.768 2055.902 0.32726731 18(1) 16(1) 2073.843 2027.211 1.72054425 18(1) 17(1) 2000.255 1958.810 0.14657532 19(1) 1(1) 3907.836 3664.282 0.00347318 19(1) 2(1) 3832.356 3662.769 0.00817801 19(1) 3(1) 3825.307 3645.877 0.00031829 19(1) 4(1) 3801.437 3570.342 0.01213810 19(1) 5(1) 2609.469 2572.330 0.07145535 19(1) 6(1) 2542.361 2507.133 1.57737169 19(1) 7(1) 2241.236 2192.239 0.15808858 19(1) 8(1) 2213.205 2175.142 0.00229795 19(1) 9(1) 2200.970 2151.193 0.91522296 19(1) 10(1) 2189.442 2153.049 0.02066596 19(1) 11(1) 2164.565 2114.828 0.08600451 19(1) 12(1) 2058.202 2012.738 2.85895508 19(1) 13(1) 2050.381 2016.488 2.09963431 19(1) 14(1) 2018.881 1983.500 0.34836990 19(1) 15(1) 1872.750 1825.497 3.50402465 19(1) 16(1) 1829.825 1794.418 0.00025839 19(1) 17(1) 1756.237 1727.754 0.02843076 19(1) 18(1) 1695.372 1662.797 3.68268496 20(1) 1(1) 3867.905 3624.015 0.00122415 20(1) 2(1) 3792.425 3622.676 0.05325512 20(1) 3(1) 3785.376 3605.856 0.06525849 20(1) 4(1) 3761.506 3530.156 0.00419518 20(1) 5(1) 2569.538 2532.465 0.06943859 20(1) 6(1) 2502.430 2468.529 0.05090563 20(1) 7(1) 2201.305 2152.709 0.14559068 20(1) 8(1) 2173.274 2134.825 0.18965275 20(1) 9(1) 2161.039 2110.522 1.89832774 20(1) 10(1) 2149.511 2112.900 0.02692072 20(1) 11(1) 2124.634 2077.688 1.03445259 20(1) 12(1) 2018.272 1972.796 0.11113657 20(1) 13(1) 2010.450 1976.135 0.01815027 20(1) 14(1) 1978.950 1942.932 0.73465977 20(1) 15(1) 1832.819 1784.203 5.85655119 20(1) 16(1) 1789.894 1754.196 138.28220117 20(1) 17(1) 1716.306 1685.840 3.87703426 20(1) 18(1) 1655.441 1624.844 1.99733089 20(1) 19(1) 1411.423 1393.786 3.49436678 21(1) 1(1) 3788.665 3546.831 0.00514649 21(1) 2(1) 3713.185 3545.403 0.00131861 21(1) 3(1) 3706.136 3528.521 0.00006031 21(1) 4(1) 3682.265 3452.888 0.02468030 21(1) 5(1) 2490.297 2453.632 0.00948090 21(1) 6(1) 2423.190 2389.756 0.95239850 21(1) 7(1) 2122.065 2074.936 0.00265314 21(1) 8(1) 2094.034 2057.881 0.03683525 21(1) 9(1) 2081.799 2033.928 0.00671210 21(1) 10(1) 2070.271 2035.807 0.01091520 21(1) 11(1) 2045.394 2000.366 0.01534807 21(1) 12(1) 1939.031 1893.872 4.55257215 21(1) 13(1) 1931.210 1898.278 0.43356009 21(1) 14(1) 1899.709 1867.794 3.73895491 21(1) 15(1) 1753.579 1708.031 19.20232672 21(1) 16(1) 1710.654 1679.241 0.53972441 21(1) 17(1) 1637.066 1610.507 0.37021446 21(1) 18(1) 1576.201 1547.378 3.55379831 21(1) 19(1) 1332.182 1314.827 3.44489540 21(1) 20(1) 1292.252 1276.098 2.22302177 22(1) 1(1) 3756.123 3518.253 0.00084225 22(1) 2(1) 3680.643 3517.076 0.00762706 22(1) 3(1) 3673.593 3500.225 0.03961514 22(1) 4(1) 3649.723 3424.376 0.00090734 22(1) 5(1) 2457.755 2423.901 0.24233090 22(1) 6(1) 2390.647 2359.067 0.01108176 22(1) 7(1) 2089.523 2046.432 0.01231439 22(1) 8(1) 2061.491 2029.436 0.14377131 22(1) 9(1) 2049.257 2005.648 0.04940880 22(1) 10(1) 2037.728 2007.310 0.01810294 22(1) 11(1) 2012.851 1972.306 0.23886285 22(1) 12(1) 1906.489 1869.666 0.04558746 22(1) 13(1) 1898.667 1872.293 4.35906068 22(1) 14(1) 1867.167 1838.540 0.37673836 22(1) 15(1) 1721.036 1680.079 1.40025814 22(1) 16(1) 1678.111 1647.739 1.94468409 22(1) 17(1) 1604.523 1581.700 0.00086008 22(1) 18(1) 1543.658 1521.194 5.03732239 22(1) 19(1) 1299.640 1283.977 2.99593080 22(1) 20(1) 1259.709 1248.288 0.02699294 22(1) 21(1) 1180.469 1171.054 2.90561558 23(1) 1(1) 3575.812 3321.476 0.03072615 23(1) 2(1) 3500.332 3321.098 0.00074922 23(1) 3(1) 3493.282 3304.197 0.00122969 23(1) 4(1) 3469.412 3228.344 0.00627737 23(1) 5(1) 2277.444 2229.277 0.11798137 23(1) 6(1) 2210.336 2163.750 0.02871154 23(1) 7(1) 1909.211 1850.215 0.14158989 23(1) 8(1) 1881.180 1833.067 2.29866354 23(1) 9(1) 1868.945 1806.641 0.08500217 23(1) 10(1) 1857.417 1811.641 0.03044753 23(1) 11(1) 1832.540 1771.884 0.99610972 23(1) 12(1) 1726.178 1666.682 2.22015526 23(1) 13(1) 1718.356 1673.639 0.73022802 23(1) 14(1) 1686.856 1642.778 0.01197771 23(1) 15(1) 1540.725 1483.199 3.47492920 23(1) 16(1) 1497.800 1456.176 8.79981485 23(1) 17(1) 1424.212 1386.701 0.11396772 23(1) 18(1) 1363.347 1325.771 87.56476697 23(1) 19(1) 1119.329 1096.141 13.01312428 23(1) 20(1) 1079.398 1052.627 0.14624678 23(1) 21(1) 1000.158 974.542 0.31533143 23(1) 22(1) 967.615 945.152 49.36361449 24(1) 1(1) 3470.322 3180.461 0.15566885 24(1) 2(1) 3394.842 3185.021 0.00023456 24(1) 3(1) 3387.793 3168.114 0.00069470 24(1) 4(1) 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31(1) 2005.314 1988.481 0.03307526 33(1) 32(1) 1877.603 1860.301 14.89340517 34(1) 1(1) 3769.870 3528.163 0.00032762 34(1) 2(1) 3694.390 3527.378 0.00486219 34(1) 3(1) 3687.340 3510.408 0.00255274 34(1) 4(1) 3663.470 3434.365 0.00336076 34(1) 5(1) 2471.502 2435.148 0.06798479 34(1) 6(1) 2404.394 2370.092 0.00277238 34(1) 7(1) 2103.270 2056.794 0.00006469 34(1) 8(1) 2075.238 2039.878 0.51438037 34(1) 9(1) 2063.004 2015.764 0.07053846 34(1) 10(1) 2051.475 2016.425 0.05317772 34(1) 11(1) 2026.599 1981.853 0.00509510 34(1) 12(1) 1920.236 1876.160 0.00199220 34(1) 13(1) 1912.414 1880.079 0.01729260 34(1) 14(1) 1880.914 1848.817 0.00844481 34(1) 15(1) 1734.783 1690.417 0.00043104 34(1) 16(1) 1691.858 1660.886 0.00398805 34(1) 17(1) 1618.271 1592.411 0.00078964 34(1) 18(1) 1557.405 1528.919 0.13855041 34(1) 19(1) 1313.387 1297.557 0.01426949 34(1) 20(1) 1273.456 1256.581 0.00463181 34(1) 21(1) 1194.216 1180.402 0.22940114 34(1) 22(1) 1161.673 1150.073 6.19936869 34(1) 23(1) 981.362 956.178 0.01032941 34(1) 24(1) 875.873 820.035 0.00279909 34(1) 25(1) 3743.602 3557.333 0.10017053 34(1) 26(1) 3736.013 3485.672 0.00059621 34(1) 27(1) 3728.088 3541.746 0.01369978 34(1) 28(1) 2083.243 2032.472 0.01252672 34(1) 29(1) 1845.317 1813.440 0.45244202 34(1) 30(1) 1766.556 1738.486 3.00651946 34(1) 31(1) 1749.722 1730.188 0.50667766 34(1) 32(1) 1622.011 1601.631 2.46880355 34(1) 33(1) 1431.012 1420.085 46.93584923 35(1) 1(1) 3765.053 3526.300 0.00022004 35(1) 2(1) 3689.573 3525.133 0.00072043 35(1) 3(1) 3682.523 3508.418 0.01171136 35(1) 4(1) 3658.653 3432.329 0.00103379 35(1) 5(1) 2466.685 2432.146 0.01503094 35(1) 6(1) 2399.577 2367.414 0.01504394 35(1) 7(1) 2098.453 2054.809 0.00130905 35(1) 8(1) 2070.421 2036.835 0.09298067 35(1) 9(1) 2058.187 2013.232 0.03105714 35(1) 10(1) 2046.658 2015.089 0.25930585 35(1) 11(1) 2021.781 1979.731 0.00273246 35(1) 12(1) 1915.419 1874.481 0.04006167 35(1) 13(1) 1907.597 1878.167 0.05001870 35(1) 14(1) 1876.097 1846.297 0.00343639 35(1) 15(1) 1729.966 1688.100 0.01891049 35(1) 16(1) 1687.041 1659.087 0.00092714 35(1) 17(1) 1613.453 1590.139 0.00014096 35(1) 18(1) 1552.588 1526.599 0.01074871 35(1) 19(1) 1308.570 1295.595 0.00216079 35(1) 20(1) 1268.639 1252.641 0.00282243 35(1) 21(1) 1189.399 1176.490 0.10071787 35(1) 22(1) 1156.856 1148.937 0.49952966 35(1) 23(1) 976.545 954.365 0.00216121 35(1) 24(1) 871.056 818.292 0.00698636 35(1) 25(1) 3738.784 3555.157 0.02031354 35(1) 26(1) 3731.196 3483.535 0.00104421 35(1) 27(1) 3723.271 3539.735 0.05958508 35(1) 28(1) 2078.426 2030.479 0.00818109 35(1) 29(1) 1840.500 1811.479 0.40807270 35(1) 30(1) 1761.739 1737.461 13.51419462 35(1) 31(1) 1744.905 1727.524 0.36943774 35(1) 32(1) 1617.194 1600.540 0.51694885 35(1) 33(1) 1426.195 1418.799 12.86064280 35(1) 34(1) 1170.603 1160.783 0.29285393 36(1) 1(1) 3402.566 3161.750 0.00117845 36(1) 2(1) 3327.086 3161.055 0.00006041 36(1) 3(1) 3320.036 3144.154 0.00000741 36(1) 4(1) 3296.166 3066.974 0.00629715 36(1) 5(1) 2104.198 2070.858 0.05714462 36(1) 6(1) 2037.090 2005.598 0.00046511 36(1) 7(1) 1735.966 1691.754 0.00057832 36(1) 8(1) 1707.934 1673.523 0.03064801 36(1) 9(1) 1695.700 1648.602 0.08675442 36(1) 10(1) 1684.171 1651.362 0.00100685 36(1) 11(1) 1659.295 1615.063 0.06932283 36(1) 12(1) 1552.932 1510.319 0.03085243 36(1) 13(1) 1545.110 1513.759 0.03803438 36(1) 14(1) 1513.610 1482.596 0.01443480 36(1) 15(1) 1367.479 1324.972 0.03333265 36(1) 16(1) 1324.554 1294.785 0.32630211 36(1) 17(1) 1250.967 1226.069 0.01851266 36(1) 18(1) 1190.101 1162.483 0.00024128 36(1) 19(1) 946.083 932.751 0.19235574 36(1) 20(1) 906.152 891.906 0.00007697 36(1) 21(1) 826.912 814.656 0.19313828 36(1) 22(1) 794.369 786.080 0.00006482 36(1) 23(1) 614.058 589.520 0.11879923 36(1) 24(1) 508.569 453.838 0.00191657 36(1) 25(1) 3376.298 3190.916 0.02109877 36(1) 26(1) 3368.709 3117.719 0.07282740 36(1) 27(1) 3360.784 3175.421 0.00199957 36(1) 28(1) 1715.939 1667.084 0.46134305 36(1) 29(1) 1478.013 1448.368 6.19893786 36(1) 30(1) 1399.252 1373.080 0.17408912 36(1) 31(1) 1382.418 1364.181 2.86507994 36(1) 32(1) 1254.707 1236.124 1.86984570 36(1) 33(1) 1063.708 1054.862 0.04661376 36(1) 34(1) 808.116 795.953 0.06515406 36(1) 35(1) 803.299 793.745 0.02890232 37(1) 1(1) 3305.486 3069.246 0.00004873 37(1) 2(1) 3230.006 3068.228 0.00248617 37(1) 3(1) 3222.957 3051.274 0.00000007 37(1) 4(1) 3199.086 2975.385 0.01360885 37(1) 5(1) 2007.118 1977.680 1.64887330 37(1) 6(1) 1940.011 1912.459 0.00011055 37(1) 7(1) 1638.886 1598.440 0.00215264 37(1) 8(1) 1610.855 1581.605 0.03877803 37(1) 9(1) 1598.620 1557.430 0.00049346 37(1) 10(1) 1587.091 1559.466 0.00003872 37(1) 11(1) 1562.215 1523.615 0.10499086 37(1) 12(1) 1455.852 1418.231 0.02392988 37(1) 13(1) 1448.031 1421.615 0.01228319 37(1) 14(1) 1416.530 1390.079 0.00216611 37(1) 15(1) 1270.400 1231.961 0.00683504 37(1) 16(1) 1227.474 1203.248 0.00850480 37(1) 17(1) 1153.887 1132.965 0.05745509 37(1) 18(1) 1093.021 1070.005 0.00913447 37(1) 19(1) 849.003 839.517 0.02326052 37(1) 20(1) 809.072 796.275 0.00006580 37(1) 21(1) 729.832 722.968 0.00005342 37(1) 22(1) 697.289 693.344 0.00000020 37(1) 23(1) 516.978 498.398 0.07233669 37(1) 24(1) 411.489 360.904 0.00015352 37(1) 25(1) 3279.218 3098.003 0.02823166 37(1) 26(1) 3271.629 3026.650 0.00133363 37(1) 27(1) 3263.704 3082.485 0.00241840 37(1) 28(1) 1618.860 1573.996 0.05012819 37(1) 29(1) 1380.933 1355.634 0.01190400 37(1) 30(1) 1302.172 1280.879 0.38501424 37(1) 31(1) 1285.339 1270.944 0.17391342 37(1) 32(1) 1157.628 1144.460 18.98959455 37(1) 33(1) 966.628 962.272 0.04837627 37(1) 34(1) 711.037 703.480 3.92316407 37(1) 35(1) 706.219 703.499 31.01485812 37(1) 36(1) 343.733 335.220 4.84528112 38(1) 1(1) 3270.990 3055.780 0.00117900 38(1) 2(1) 3195.510 3061.534 0.00008852 38(1) 3(1) 3188.461 3045.741 0.01182518 38(1) 4(1) 3164.591 2961.879 0.00398107 38(1) 5(1) 1972.623 1965.575 0.00013971 38(1) 6(1) 1905.515 1900.290 0.87315038 38(1) 7(1) 1604.390 1585.397 0.00025350 38(1) 8(1) 1576.359 1569.884 0.00036882 38(1) 9(1) 1564.124 1544.894 0.01409597 38(1) 10(1) 1552.596 1549.319 0.88721288 38(1) 11(1) 1527.719 1510.312 0.02096551 38(1) 12(1) 1421.357 1405.569 0.18378731 38(1) 13(1) 1413.535 1408.679 0.02826241 38(1) 14(1) 1382.035 1375.603 0.00014306 38(1) 15(1) 1235.904 1219.660 0.08609680 38(1) 16(1) 1192.979 1187.547 0.00203877 38(1) 17(1) 1119.391 1115.631 0.00001075 38(1) 18(1) 1058.526 1056.838 0.02305033 38(1) 19(1) 814.508 826.050 0.00000042 38(1) 20(1) 774.577 785.890 2.52226595 38(1) 21(1) 695.336 707.466 0.00000347 38(1) 22(1) 662.794 679.239 0.44613487 38(1) 23(1) 482.483 483.986 0.00010374 38(1) 24(1) 376.993 345.745 0.00135529 38(1) 25(1) 3244.722 3090.176 0.18236826 38(1) 26(1) 3237.134 3013.062 0.00507470 38(1) 27(1) 3229.209 3075.503 0.48225314 38(1) 28(1) 1584.364 1560.916 0.03910315 38(1) 29(1) 1346.438 1344.887 0.03046833 38(1) 30(1) 1267.677 1264.913 0.23859179 38(1) 31(1) 1250.843 1257.441 0.26050530 38(1) 32(1) 1123.132 1133.738 0.85079829 38(1) 33(1) 932.133 950.639 0.71526316 38(1) 34(1) 676.541 705.355 89.48168547 38(1) 35(1) 671.724 691.791 0.89263341 38(1) 36(1) 309.237 319.544 0.15059754 38(1) 37(1) 212.157 228.329 0.97136880 39(1) 1(1) 3235.903 2701.115 0.36922083 39(1) 2(1) 3160.423 2729.263 0.00113331 39(1) 3(1) 3153.374 2712.175 0.08455633 39(1) 4(1) 3129.503 2602.682 1.03994791 39(1) 5(1) 1937.535 1641.587 0.03854312 39(1) 6(1) 1870.428 1575.253 0.02042946 39(1) 7(1) 1569.303 1255.668 1.18745282 39(1) 8(1) 1541.272 1244.407 0.08002255 39(1) 9(1) 1529.037 1213.514 1.43964263 39(1) 10(1) 1517.509 1222.288 0.00012340 39(1) 11(1) 1492.632 1183.684 2.23496518 39(1) 12(1) 1386.269 1082.388 0.04177812 39(1) 13(1) 1378.448 1084.040 0.01386349 39(1) 14(1) 1346.947 1052.913 0.00406697 39(1) 15(1) 1200.817 889.495 0.03713314 39(1) 16(1) 1157.892 865.862 0.00019763 39(1) 17(1) 1084.304 794.194 0.00001221 39(1) 18(1) 1023.438 722.794 0.00975226 39(1) 19(1) 779.420 501.124 0.00004993 39(1) 20(1) 739.489 462.478 0.00019334 39(1) 21(1) 660.249 384.328 0.00678946 39(1) 22(1) 627.707 355.054 0.00643805 39(1) 23(1) 447.395 150.781 0.01228272 39(1) 24(1) 341.906 -25.643 0.01001311 39(1) 25(1) 3209.635 2759.004 0.00193824 39(1) 26(1) 3202.046 2656.557 0.62394924 39(1) 27(1) 3194.122 2743.283 0.00204636 39(1) 28(1) 1549.277 1235.804 36.25402111 39(1) 29(1) 1311.350 1017.926 5.95894511 39(1) 30(1) 1232.589 943.522 0.54415764 39(1) 31(1) 1215.756 941.018 18.22886247 39(1) 32(1) 1088.045 807.953 0.77886294 39(1) 33(1) 897.045 623.137 0.06393191 39(1) 34(1) 641.454 362.191 0.42123822 39(1) 35(1) 636.637 362.904 0.01544514 39(1) 36(1) 274.150 -3.127 0.47266373 39(1) 37(1) 177.070 -96.812 0.05396927 39(1) 38(1) 142.574 -120.549 0.23739659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000224 RMS 0.000000086 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00021 0.00066 0.00454 0.01086 0.02091 Eigenvalues --- 0.03056 0.03546 0.04045 0.04490 0.04792 Eigenvalues --- 0.05906 0.06166 0.06832 0.06980 0.09086 Eigenvalues --- 0.09236 0.13356 0.15907 0.17937 0.18242 Eigenvalues --- 0.20082 0.21638 0.22660 0.23387 0.25579 Eigenvalues --- 0.27716 0.31224 0.34218 0.34342 0.34488 Eigenvalues --- 0.34658 0.34839 0.35049 0.35267 0.36501 Eigenvalues --- 0.38753 0.39833 0.88595 0.90295 Angle between quadratic step and forces= 46.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.70D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88450 0.00000 0.00000 0.00000 0.00000 2.88450 R2 2.86453 0.00000 0.00000 0.00000 0.00000 2.86453 R3 2.05872 0.00000 0.00000 -0.00000 -0.00000 2.05872 R4 2.05872 0.00000 0.00000 -0.00000 -0.00000 2.05872 R5 2.86539 -0.00000 0.00000 -0.00000 -0.00000 2.86538 R6 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R7 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R8 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R9 2.27003 0.00000 0.00000 0.00000 0.00000 2.27003 R10 2.61459 0.00000 0.00000 0.00000 0.00000 2.61459 R11 2.73050 -0.00000 0.00000 -0.00000 -0.00000 2.73050 R12 2.27070 -0.00000 0.00000 -0.00000 -0.00000 2.27070 R13 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R14 2.05886 -0.00000 0.00000 -0.00000 -0.00000 2.05886 R15 2.05485 0.00000 0.00000 0.00000 0.00000 2.05485 A1 1.83331 -0.00000 0.00000 -0.00000 -0.00000 1.83331 A2 1.98289 -0.00000 0.00000 -0.00000 -0.00000 1.98289 A3 1.98289 -0.00000 0.00000 -0.00000 -0.00000 1.98289 A4 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A5 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A6 1.87237 0.00000 0.00000 0.00000 0.00000 1.87238 A7 1.83691 0.00000 0.00000 0.00000 0.00000 1.83691 A8 1.98304 0.00000 0.00000 0.00000 0.00000 1.98304 A9 1.98304 0.00000 0.00000 0.00000 0.00000 1.98304 A10 1.89284 -0.00000 0.00000 0.00000 0.00000 1.89284 A11 1.89284 -0.00000 0.00000 0.00000 0.00000 1.89284 A12 1.87186 -0.00000 0.00000 -0.00000 -0.00000 1.87186 A13 1.88321 -0.00000 0.00000 -0.00000 -0.00000 1.88321 A14 2.22084 0.00000 0.00000 0.00000 0.00000 2.22084 A15 2.17913 0.00000 0.00000 0.00000 0.00000 2.17913 A16 1.98437 0.00000 0.00000 0.00000 0.00000 1.98437 A17 2.15934 -0.00000 0.00000 0.00000 0.00000 2.15934 A18 2.13948 -0.00000 0.00000 -0.00000 -0.00000 2.13948 A19 1.88698 -0.00000 0.00000 -0.00000 -0.00000 1.88698 A20 2.22740 -0.00000 0.00000 -0.00000 -0.00000 2.22740 A21 2.16880 0.00000 0.00000 0.00000 0.00000 2.16880 A22 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A23 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A24 1.88157 0.00000 0.00000 0.00000 0.00000 1.88157 A25 1.89546 0.00000 0.00000 0.00000 0.00000 1.89546 A26 1.92187 -0.00000 0.00000 -0.00000 -0.00000 1.92187 A27 1.92187 -0.00000 0.00000 -0.00000 -0.00000 1.92187 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06831 0.00000 0.00000 0.00000 0.00000 2.06831 D3 -2.06831 -0.00000 0.00000 -0.00000 -0.00000 -2.06831 D4 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06808 D5 -2.14679 0.00000 0.00000 0.00000 0.00000 -2.14679 D6 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D7 -2.06809 0.00000 0.00000 0.00000 0.00000 -2.06808 D8 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D9 2.14679 -0.00000 0.00000 -0.00000 -0.00000 2.14679 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.12664 0.00000 0.00000 0.00000 0.00000 -2.12664 D13 1.01495 0.00000 0.00000 0.00000 0.00000 1.01495 D14 2.12664 -0.00000 0.00000 -0.00000 -0.00000 2.12664 D15 -1.01495 -0.00000 0.00000 -0.00000 -0.00000 -1.01495 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -2.12790 -0.00000 0.00000 -0.00000 -0.00000 -2.12791 D19 1.01369 -0.00000 0.00000 -0.00000 -0.00000 1.01369 D20 2.12790 0.00000 0.00000 0.00000 0.00000 2.12791 D21 -1.01369 0.00000 0.00000 0.00000 0.00000 -1.01369 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 D31 -2.09691 -0.00000 0.00000 -0.00000 -0.00000 -2.09691 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 -1.04469 0.00000 0.00000 0.00000 0.00000 -1.04469 D34 1.04469 -0.00000 0.00000 -0.00000 -0.00000 1.04469 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.505817D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5158 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5163 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0894 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0894 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3858 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2012 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3836 -DE/DX = 0.0 ! ! R11 R(4,7) 1.4449 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2016 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0895 -DE/DX = 0.0 ! ! R14 R(7,9) 1.0895 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.0409 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.6111 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.6111 -DE/DX = 0.0 ! ! A4 A(5,1,14) 108.5538 -DE/DX = 0.0 ! ! A5 A(5,1,15) 108.5538 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.2792 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.247 -DE/DX = 0.0 ! ! A8 A(1,2,12) 113.6197 -DE/DX = 0.0 ! ! A9 A(1,2,13) 113.6197 -DE/DX = 0.0 ! ! A10 A(3,2,12) 108.4516 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4516 -DE/DX = 0.0 ! ! A12 A(12,2,13) 107.2499 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.9001 -DE/DX = 0.0 ! ! A14 A(2,3,11) 127.245 -DE/DX = 0.0 ! ! A15 A(4,3,11) 124.8549 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.6958 -DE/DX = 0.0 ! ! A17 A(3,4,7) 123.7208 -DE/DX = 0.0 ! ! A18 A(5,4,7) 122.5835 -DE/DX = 0.0 ! ! A19 A(1,5,4) 108.1163 -DE/DX = 0.0 ! ! A20 A(1,5,6) 127.6205 -DE/DX = 0.0 ! ! A21 A(4,5,6) 124.2632 -DE/DX = 0.0 ! ! A22 A(4,7,8) 110.1009 -DE/DX = 0.0 ! ! A23 A(4,7,9) 110.1009 -DE/DX = 0.0 ! ! A24 A(4,7,10) 107.8058 -DE/DX = 0.0 ! ! A25 A(8,7,9) 108.602 -DE/DX = 0.0 ! ! A26 A(8,7,10) 110.1148 -DE/DX = 0.0 ! ! A27 A(9,7,10) 110.1148 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 118.5055 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) -118.5055 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 118.4926 -DE/DX = 0.0 ! ! D5 D(14,1,2,12) -123.0019 -DE/DX = 0.0 ! ! D6 D(14,1,2,13) -0.0129 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -118.4926 -DE/DX = 0.0 ! ! D8 D(15,1,2,12) 0.0129 -DE/DX = 0.0 ! ! D9 D(15,1,2,13) 123.0019 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(14,1,5,4) -121.8477 -DE/DX = 0.0 ! ! D13 D(14,1,5,6) 58.1523 -DE/DX = 0.0 ! ! D14 D(15,1,5,4) 121.8477 -DE/DX = 0.0 ! ! D15 D(15,1,5,6) -58.1523 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -121.92 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 58.08 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 121.92 -DE/DX = 0.0 ! ! D21 D(13,2,3,11) -58.08 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D25 D(11,3,4,7) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D28 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D29 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,7,8) 120.1438 -DE/DX = 0.0 ! ! D31 D(3,4,7,9) -120.1438 -DE/DX = 0.0 ! ! D32 D(3,4,7,10) 0.0 -DE/DX = 0.0 ! ! D33 D(5,4,7,8) -59.8562 -DE/DX = 0.0 ! ! D34 D(5,4,7,9) 59.8562 -DE/DX = 0.0 ! ! D35 D(5,4,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.635791D+00 0.161602D+01 0.539046D+01 x -0.635730D+00 -0.161587D+01 -0.538995D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.875164D-02 0.222445D-01 0.741995D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.673022D+02 0.997316D+01 0.110966D+02 aniso 0.297215D+02 0.440427D+01 0.490041D+01 xx 0.733275D+02 0.108660D+02 0.120901D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.479574D+02 0.710655D+01 0.790710D+01 zx -0.697912D+00 -0.103420D+00 -0.115070D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.806218D+02 0.119469D+02 0.132927D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00005047 -0.00000000 -0.00015937 6 2.88427873 0.00000000 0.03971479 6 3.67596329 0.00000000 -2.71413141 7 1.50341830 -0.00000000 -4.17617934 6 -0.70500350 -0.00000000 -2.77656116 8 -2.78939307 -0.00000000 -3.67733566 6 1.51382687 -0.00000000 -6.90665997 1 0.54560580 -1.67198371 -7.61793141 1 0.54560580 1.67198371 -7.61793141 1 3.47262727 -0.00000000 -7.52755299 8 5.79227717 0.00000000 -3.53524660 1 3.69662659 1.65761407 0.95124751 1 3.69662659 -1.65761407 0.95124751 1 -0.83688148 -1.65789231 0.88824032 1 -0.83688148 1.65789231 0.88824032 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.635791D+00 0.161602D+01 0.539046D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.635791D+00 0.161602D+01 0.539046D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.673022D+02 0.997316D+01 0.110966D+02 aniso 0.297215D+02 0.440427D+01 0.490041D+01 xx 0.806012D+02 0.119439D+02 0.132893D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.479574D+02 0.710655D+01 0.790710D+01 zx 0.798043D+00 0.118258D+00 0.131580D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.733481D+02 0.108691D+02 0.120935D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-32\Freq\RwB97XD\def2TZVP\C5H7N1O2\ESSELMAN\16-Jun-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZV P Freq\\C5H7O2N N-methylsuccinimide Cs\\0,1\C,0.0000846954,0.,0.000025 5436\C,-0.000004765,0.,1.5264392545\C,1.4628965399,0.,1.9252816735\N,2 .2206806264,0.,0.7650795778\C,1.4640183637,0.,-0.3932612153\O,1.925459 6168,0.,-1.5027295145\C,3.6655276771,0.,0.7506979138\H,4.0348280206,-0 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HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 7 days 1 hours 27 minutes 13.0 seconds. Elapsed time: 0 days 5 hours 21 minutes 51.9 seconds. File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 16 23:22:15 2025.