Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33172/Gau-1453390.inp" -scrdir="/scratch/webmo-1704971/33172/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1453391. 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 15-Mar-2023 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C7H9N p-toluidine Cs -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 N 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5086 B2 1.39567 B3 1.38866 B4 1.39802 B5 1.39802 B6 1.39567 B7 1.08519 B8 1.08515 B9 1.40217 B10 1.01006 B11 1.01006 B12 1.08515 B13 1.08519 B14 1.09203 B15 1.09203 B16 1.0951 A1 121.40314 A2 121.73058 A3 120.62707 A4 118.10107 A5 117.18239 A6 119.42759 A7 119.77933 A8 120.90567 A9 114.64945 A10 114.64945 A11 119.59154 A12 118.84176 A13 111.38116 A14 111.38116 A15 111.50428 D1 -178.502 D2 -0.00897 D3 -0.27666 D4 0.29023 D5 179.61632 D6 179.48321 D7 -176.90387 D8 -156.93563 D9 -26.53203 D10 179.19856 D11 179.89812 D12 -150.85029 D13 -30.40848 D14 89.37062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5086 estimate D2E/DX2 ! ! R2 R(1,15) 1.092 estimate D2E/DX2 ! ! R3 R(1,16) 1.092 estimate D2E/DX2 ! ! R4 R(1,17) 1.0951 estimate D2E/DX2 ! ! R5 R(2,3) 1.3957 estimate D2E/DX2 ! ! R6 R(2,7) 1.3957 estimate D2E/DX2 ! ! R7 R(3,4) 1.3887 estimate D2E/DX2 ! ! R8 R(3,14) 1.0852 estimate D2E/DX2 ! ! R9 R(4,5) 1.398 estimate D2E/DX2 ! ! R10 R(4,13) 1.0852 estimate D2E/DX2 ! ! R11 R(5,6) 1.398 estimate D2E/DX2 ! ! R12 R(5,10) 1.4022 estimate D2E/DX2 ! ! R13 R(6,7) 1.3887 estimate D2E/DX2 ! ! R14 R(6,9) 1.0852 estimate D2E/DX2 ! ! R15 R(7,8) 1.0852 estimate D2E/DX2 ! ! R16 R(10,11) 1.0101 estimate D2E/DX2 ! ! R17 R(10,12) 1.0101 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.3812 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.3812 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.5043 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.843 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.256 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.256 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4031 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.4031 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.1824 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.7306 estimate D2E/DX2 ! ! A11 A(2,3,14) 119.4276 estimate D2E/DX2 ! ! A12 A(4,3,14) 118.8418 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.6271 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.7793 estimate D2E/DX2 ! ! A15 A(5,4,13) 119.5915 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.1011 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.9057 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.9057 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6271 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.5915 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.7793 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.7306 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.4276 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.8418 estimate D2E/DX2 ! ! A25 A(5,10,11) 114.6494 estimate D2E/DX2 ! ! A26 A(5,10,12) 114.6494 estimate D2E/DX2 ! ! A27 A(11,10,12) 111.1911 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -150.8503 estimate D2E/DX2 ! ! D2 D(15,1,2,7) 30.4085 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -30.4085 estimate D2E/DX2 ! ! D4 D(16,1,2,7) 150.8503 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 89.3706 estimate D2E/DX2 ! ! D6 D(17,1,2,7) -89.3706 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.502 estimate D2E/DX2 ! ! D8 D(1,2,3,14) 1.5914 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.2902 estimate D2E/DX2 ! ! D10 D(7,2,3,14) -179.6163 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 178.502 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.5914 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.2902 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.6163 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.009 estimate D2E/DX2 ! ! D16 D(2,3,4,13) -179.4832 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 179.8981 estimate D2E/DX2 ! ! D18 D(14,3,4,13) 0.4239 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.2767 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -176.9039 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 179.1986 estimate D2E/DX2 ! ! D22 D(13,4,5,10) 2.5714 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.2767 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.1986 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 176.9039 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -2.5714 estimate D2E/DX2 ! ! D27 D(4,5,10,11) -156.9356 estimate D2E/DX2 ! ! D28 D(4,5,10,12) -26.532 estimate D2E/DX2 ! ! D29 D(6,5,10,11) 26.532 estimate D2E/DX2 ! ! D30 D(6,5,10,12) 156.9356 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.009 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -179.8981 estimate D2E/DX2 ! ! D33 D(9,6,7,2) 179.4832 estimate D2E/DX2 ! ! D34 D(9,6,7,8) -0.4239 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. 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 1.508600 3 6 0 1.191237 0.000000 2.235824 4 6 0 1.199383 -0.030876 3.624113 5 6 0 0.000693 -0.063064 4.342838 6 6 0 -1.198415 -0.057217 3.624113 7 6 0 -1.190949 -0.026169 2.235824 8 1 0 -2.138676 -0.020737 1.707224 9 1 0 -2.143151 -0.068516 4.157875 10 7 0 0.000322 -0.029353 5.744604 11 1 0 -0.828877 -0.413283 6.174999 12 1 0 0.837756 -0.394975 6.174999 13 1 0 2.144139 -0.021419 4.157875 14 1 0 2.138615 0.026250 1.707224 15 1 0 -0.888082 0.495310 -0.398121 16 1 0 0.876987 0.514700 -0.398121 17 1 0 0.011192 -1.018807 -0.401431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508600 0.000000 3 C 2.533368 1.395672 0.000000 4 C 3.817547 2.432050 1.388656 0.000000 5 C 4.343296 2.834939 2.420925 1.398020 0.000000 6 C 3.817547 2.432050 2.764246 2.397943 1.398020 7 C 2.533368 1.395672 2.382330 2.764246 2.420925 8 H 2.736600 2.147980 3.371671 3.849312 3.394871 9 H 4.678217 3.408291 3.849301 3.385093 2.151815 10 N 5.744679 4.236106 3.705493 2.436028 1.402172 11 H 6.244074 4.757428 4.446208 3.281325 2.041484 12 H 6.244074 4.757428 3.974677 2.601992 2.041484 13 H 4.678217 3.408291 2.145404 1.085152 2.151815 14 H 2.736600 2.147980 1.085188 2.135389 3.394871 15 H 1.092026 2.160927 3.392133 4.562099 4.855758 16 H 1.092026 2.160927 2.702098 4.071849 4.855758 17 H 1.095098 2.164789 3.063591 4.311938 4.839591 6 7 8 9 10 6 C 0.000000 7 C 1.388656 0.000000 8 H 2.135389 1.085188 0.000000 9 H 1.085152 2.145404 2.451121 0.000000 10 N 2.436028 3.705493 4.569007 2.667157 0.000000 11 H 2.601992 3.974677 4.672332 2.432072 1.010056 12 H 3.281325 4.446208 5.381470 3.614025 1.010056 13 H 3.385093 3.849301 4.934389 4.287549 2.667157 14 H 3.849312 3.371671 4.277550 4.934389 4.569007 15 H 4.071849 2.702098 2.502552 4.759222 6.228772 16 H 4.562099 3.392133 3.716637 5.497133 6.228772 17 H 4.311938 3.063591 3.172460 5.131424 6.225182 11 12 13 14 15 11 H 0.000000 12 H 1.666734 0.000000 13 H 3.614025 2.432072 0.000000 14 H 5.381470 4.672332 2.451121 0.000000 15 H 6.635884 6.853979 5.497133 3.716637 0.000000 16 H 6.853979 6.635884 4.759222 2.502552 1.765176 17 H 6.657463 6.657463 5.131424 3.172460 1.761038 16 17 16 H 0.000000 17 H 1.761038 0.000000 Stoichiometry C7H9N Framework group CS[SG(C3HN),X(C4H8)] Deg. of freedom 25 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 0.027366 2.905675 -0.000000 2 6 0 -0.006273 1.397449 -0.000000 3 6 0 -0.009406 0.670115 1.191165 4 6 0 -0.009406 -0.718519 1.198972 5 6 0 -0.006419 -1.437489 0.000000 6 6 0 -0.009406 -0.718519 -1.198972 7 6 0 -0.009406 0.670115 -1.191165 8 1 0 -0.013457 1.198937 -2.138775 9 1 0 -0.020388 -1.252169 -2.143775 10 7 0 -0.071380 -2.838156 0.000000 11 1 0 0.293728 -3.276801 -0.833367 12 1 0 0.293728 -3.276801 0.833367 13 1 0 -0.020388 -1.252169 2.143775 14 1 0 -0.013457 1.198937 2.138775 15 1 0 -0.468666 3.314958 -0.882588 16 1 0 -0.468666 3.314958 0.882588 17 1 0 1.054933 3.284287 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5043575 1.4524246 1.1587113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6791079347 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.37D-06 NBF= 159 111 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 159 111 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') 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') 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. SCF Done: E(RB3LYP) = -327.022519191 A.U. after 12 cycles NFock= 12 Conv=0.97D-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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31979 -10.20926 -10.16881 -10.16665 -10.16656 Alpha occ. eigenvalues -- -10.16467 -10.16466 -10.16164 -0.92096 -0.84347 Alpha occ. eigenvalues -- -0.75686 -0.74438 -0.67539 -0.61486 -0.58394 Alpha occ. eigenvalues -- -0.52089 -0.51349 -0.46227 -0.44243 -0.42746 Alpha occ. eigenvalues -- -0.41831 -0.41700 -0.38098 -0.37842 -0.35395 Alpha occ. eigenvalues -- -0.33788 -0.30593 -0.25219 -0.20583 Alpha virt. eigenvalues -- -0.01242 -0.00279 0.00419 0.01223 0.02016 Alpha virt. eigenvalues -- 0.03158 0.04457 0.05508 0.06195 0.06633 Alpha virt. eigenvalues -- 0.07325 0.07658 0.08686 0.09070 0.11165 Alpha virt. eigenvalues -- 0.11646 0.11752 0.12848 0.13984 0.14191 Alpha virt. eigenvalues -- 0.14535 0.16077 0.16195 0.16314 0.16624 Alpha virt. eigenvalues -- 0.17701 0.18311 0.19539 0.20100 0.20360 Alpha virt. eigenvalues -- 0.20505 0.21102 0.21462 0.21622 0.23237 Alpha virt. eigenvalues -- 0.23492 0.23614 0.24082 0.25190 0.25277 Alpha virt. eigenvalues -- 0.26738 0.27020 0.27323 0.29006 0.29624 Alpha virt. eigenvalues -- 0.31100 0.34026 0.34200 0.35045 0.37315 Alpha virt. eigenvalues -- 0.42322 0.45495 0.46186 0.48365 0.50699 Alpha virt. eigenvalues -- 0.51222 0.52407 0.53216 0.53483 0.53887 Alpha virt. eigenvalues -- 0.54603 0.55029 0.55310 0.57980 0.60033 Alpha virt. eigenvalues -- 0.60547 0.61210 0.62862 0.63136 0.63989 Alpha virt. eigenvalues -- 0.65417 0.65585 0.66608 0.67773 0.68664 Alpha virt. eigenvalues -- 0.68693 0.69794 0.71188 0.74085 0.74814 Alpha virt. eigenvalues -- 0.76037 0.76502 0.77927 0.78563 0.80571 Alpha virt. eigenvalues -- 0.80901 0.82377 0.82931 0.83675 0.85672 Alpha virt. eigenvalues -- 0.85957 0.86869 0.86963 0.88754 0.88992 Alpha virt. eigenvalues -- 0.93213 0.98981 1.00875 1.03468 1.04846 Alpha virt. eigenvalues -- 1.09169 1.11213 1.14245 1.14943 1.17869 Alpha virt. eigenvalues -- 1.19068 1.19756 1.25201 1.27071 1.27157 Alpha virt. eigenvalues -- 1.28461 1.30992 1.32826 1.33140 1.35523 Alpha virt. eigenvalues -- 1.37011 1.37497 1.39702 1.40310 1.44713 Alpha virt. eigenvalues -- 1.46756 1.49784 1.49878 1.52340 1.57502 Alpha virt. eigenvalues -- 1.60310 1.61535 1.65979 1.68683 1.70301 Alpha virt. eigenvalues -- 1.74665 1.75851 1.79072 1.80519 1.82339 Alpha virt. eigenvalues -- 1.84117 1.89722 1.92310 1.93826 1.95673 Alpha virt. eigenvalues -- 2.00931 2.04272 2.10117 2.14504 2.21594 Alpha virt. eigenvalues -- 2.24352 2.26329 2.28892 2.30009 2.36196 Alpha virt. eigenvalues -- 2.36791 2.38143 2.45683 2.52938 2.53008 Alpha virt. eigenvalues -- 2.55612 2.60044 2.63670 2.65923 2.68408 Alpha virt. eigenvalues -- 2.72192 2.74146 2.75555 2.75969 2.77586 Alpha virt. eigenvalues -- 2.79084 2.81636 2.83556 2.86949 2.89159 Alpha virt. eigenvalues -- 2.90293 2.94756 2.99641 3.06359 3.06730 Alpha virt. eigenvalues -- 3.11983 3.13242 3.13312 3.14962 3.15493 Alpha virt. eigenvalues -- 3.21965 3.26020 3.26761 3.32366 3.33887 Alpha virt. eigenvalues -- 3.35161 3.37044 3.39691 3.39983 3.41167 Alpha virt. eigenvalues -- 3.44473 3.45680 3.48437 3.52704 3.54395 Alpha virt. eigenvalues -- 3.56766 3.57332 3.60238 3.61276 3.62188 Alpha virt. eigenvalues -- 3.63981 3.65438 3.67025 3.70180 3.74808 Alpha virt. eigenvalues -- 3.78809 3.80839 3.81775 3.84286 3.85185 Alpha virt. eigenvalues -- 3.93905 3.95496 3.98343 3.99636 4.05834 Alpha virt. eigenvalues -- 4.07062 4.10032 4.17238 4.26301 4.30825 Alpha virt. eigenvalues -- 4.38542 4.54375 4.68022 4.81917 4.81998 Alpha virt. eigenvalues -- 4.86463 5.00018 5.02775 5.09723 5.10989 Alpha virt. eigenvalues -- 5.30330 5.37394 5.38154 23.64922 23.94771 Alpha virt. eigenvalues -- 24.03767 24.05552 24.12731 24.14291 24.22639 Alpha virt. eigenvalues -- 35.71463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.485095 -0.152578 -0.059362 0.070314 -0.093622 0.070314 2 C -0.152578 5.318215 0.125387 0.206432 -0.404238 0.206432 3 C -0.059362 0.125387 6.233176 -0.504413 0.447496 -0.666405 4 C 0.070314 0.206432 -0.504413 6.220337 -0.028635 0.407022 5 C -0.093622 -0.404238 0.447496 -0.028635 5.422513 -0.028635 6 C 0.070314 0.206432 -0.666405 0.407022 -0.028635 6.220337 7 C -0.059362 0.125387 0.572430 -0.666405 0.447496 -0.504413 8 H -0.001809 -0.082890 0.025593 -0.007923 0.034816 -0.036871 9 H 0.001926 0.039723 -0.008956 -0.004574 -0.124869 0.444671 10 N 0.010351 0.011948 0.007063 -0.078002 0.182021 -0.078002 11 H 0.000008 0.002551 -0.007316 0.049134 -0.013663 -0.046907 12 H 0.000008 0.002551 -0.002049 -0.046907 -0.013663 0.049134 13 H 0.001926 0.039723 -0.011850 0.444671 -0.124869 -0.004574 14 H -0.001809 -0.082890 0.396097 -0.036871 0.034816 -0.007923 15 H 0.451475 -0.099119 -0.012173 -0.001283 -0.002613 0.020158 16 H 0.451475 -0.099119 0.009244 0.020158 -0.002613 -0.001283 17 H 0.358520 0.027831 -0.011359 -0.007443 0.004444 -0.007443 7 8 9 10 11 12 1 C -0.059362 -0.001809 0.001926 0.010351 0.000008 0.000008 2 C 0.125387 -0.082890 0.039723 0.011948 0.002551 0.002551 3 C 0.572430 0.025593 -0.008956 0.007063 -0.007316 -0.002049 4 C -0.666405 -0.007923 -0.004574 -0.078002 0.049134 -0.046907 5 C 0.447496 0.034816 -0.124869 0.182021 -0.013663 -0.013663 6 C -0.504413 -0.036871 0.444671 -0.078002 -0.046907 0.049134 7 C 6.233176 0.396097 -0.011850 0.007063 -0.002049 -0.007316 8 H 0.396097 0.600632 -0.007038 -0.000968 -0.000033 0.000037 9 H -0.011850 -0.007038 0.604387 -0.008235 0.006952 -0.000143 10 N 0.007063 -0.000968 -0.008235 6.727251 0.363573 0.363573 11 H -0.002049 -0.000033 0.006952 0.363573 0.470027 -0.038490 12 H -0.007316 0.000037 -0.000143 0.363573 -0.038490 0.470027 13 H -0.008956 0.000106 -0.000415 -0.008235 -0.000143 0.006952 14 H 0.025593 -0.000488 0.000106 -0.000968 0.000037 -0.000033 15 H 0.009244 0.003775 -0.000059 0.000021 0.000000 0.000000 16 H -0.012173 -0.000115 0.000024 0.000021 0.000000 0.000000 17 H -0.011359 0.000764 0.000015 -0.000127 -0.000000 -0.000000 13 14 15 16 17 1 C 0.001926 -0.001809 0.451475 0.451475 0.358520 2 C 0.039723 -0.082890 -0.099119 -0.099119 0.027831 3 C -0.011850 0.396097 -0.012173 0.009244 -0.011359 4 C 0.444671 -0.036871 -0.001283 0.020158 -0.007443 5 C -0.124869 0.034816 -0.002613 -0.002613 0.004444 6 C -0.004574 -0.007923 0.020158 -0.001283 -0.007443 7 C -0.008956 0.025593 0.009244 -0.012173 -0.011359 8 H 0.000106 -0.000488 0.003775 -0.000115 0.000764 9 H -0.000415 0.000106 -0.000059 0.000024 0.000015 10 N -0.008235 -0.000968 0.000021 0.000021 -0.000127 11 H -0.000143 0.000037 0.000000 0.000000 -0.000000 12 H 0.006952 -0.000033 0.000000 0.000000 -0.000000 13 H 0.604387 -0.007038 0.000024 -0.000059 0.000015 14 H -0.007038 0.600632 -0.000115 0.003775 0.000764 15 H 0.000024 -0.000115 0.574195 -0.025907 -0.034993 16 H -0.000059 0.003775 -0.025907 0.574195 -0.034993 17 H 0.000015 0.000764 -0.034993 -0.034993 0.582872 Mulliken charges: 1 1 C -0.532869 2 C 0.814653 3 C -0.532602 4 C -0.035612 5 C 0.263821 6 C -0.035612 7 C -0.532602 8 H 0.076316 9 H 0.068336 10 N -0.498347 11 H 0.216319 12 H 0.216319 13 H 0.068336 14 H 0.076316 15 H 0.117368 16 H 0.117368 17 H 0.132492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165641 2 C 0.814653 3 C -0.456286 4 C 0.032724 5 C 0.263821 6 C 0.032724 7 C -0.456286 10 N -0.065708 Electronic spatial extent (au): = 1032.7957 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0276 Y= -0.8441 Z= -0.0000 Tot= 1.3298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3250 YY= -41.4096 ZZ= -44.0134 XY= -3.7910 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0756 YY= 4.8397 ZZ= 2.2359 XY= -3.7910 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4165 YYY= -25.0247 ZZZ= -0.0000 XYY= 13.4537 XXY= 1.5799 XXZ= 0.0000 XZZ= -0.0349 YZZ= -7.4723 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.5974 YYYY= -956.1738 ZZZZ= -303.4340 XXXY= -2.0626 XXXZ= -0.0000 YYYX= -49.6786 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.3456 XXZZ= -73.0296 YYZZ= -196.8052 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.0569 N-N= 3.426791079347D+02 E-N=-1.444687353926D+03 KE= 3.255785894663D+02 Symmetry A' KE= 2.402557488847D+02 Symmetry A" KE= 8.532284058163D+01 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 0.000000831 -0.000075644 0.000031427 2 6 -0.000000067 0.000006058 0.000021986 3 6 -0.000000260 0.000002326 -0.000037152 4 6 0.000035560 -0.000016192 0.000021031 5 6 -0.000000264 0.000024041 0.000054950 6 6 -0.000035196 -0.000016969 0.000021031 7 6 0.000000209 0.000002332 -0.000037152 8 1 0.000010205 0.000001608 0.000008499 9 1 0.000020256 0.000005927 -0.000005756 10 7 -0.000000859 0.000078234 -0.000146946 11 1 0.000023354 -0.000043386 0.000052913 12 1 -0.000022395 -0.000043888 0.000052913 13 1 -0.000020381 0.000005481 -0.000005756 14 1 -0.000010238 0.000001383 0.000008499 15 1 0.000020353 0.000053280 -0.000020465 16 1 -0.000021519 0.000052820 -0.000020465 17 1 0.000000411 -0.000037410 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146946 RMS 0.000035910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077164 RMS 0.000017628 Search for a local minimum. Step number 1 out of a maximum of 88 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 --- 0.00652 0.01526 0.01663 0.01987 0.02126 Eigenvalues --- 0.02162 0.02164 0.02184 0.02187 0.02201 Eigenvalues --- 0.02204 0.04436 0.07078 0.07096 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22951 Eigenvalues --- 0.23990 0.24952 0.24994 0.31492 0.34230 Eigenvalues --- 0.34579 0.34579 0.35375 0.35375 0.35379 Eigenvalues --- 0.35379 0.42356 0.42362 0.45263 0.45963 Eigenvalues --- 0.45963 0.46116 0.46157 0.46759 0.47553 RFO step: Lambda=-1.92122081D-07 EMin= 6.52180669D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014272 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.81D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85084 0.00001 0.00000 0.00003 0.00003 2.85087 R2 2.06363 0.00002 0.00000 0.00004 0.00004 2.06367 R3 2.06363 0.00002 0.00000 0.00004 0.00004 2.06367 R4 2.06944 0.00003 0.00000 0.00010 0.00010 2.06954 R5 2.63744 -0.00001 0.00000 -0.00002 -0.00002 2.63742 R6 2.63744 -0.00001 0.00000 -0.00002 -0.00002 2.63742 R7 2.62418 0.00002 0.00000 0.00005 0.00005 2.62423 R8 2.05071 -0.00001 0.00000 -0.00004 -0.00004 2.05067 R9 2.64187 0.00001 0.00000 0.00003 0.00003 2.64190 R10 2.05064 -0.00002 0.00000 -0.00006 -0.00006 2.05058 R11 2.64187 0.00001 0.00000 0.00003 0.00003 2.64190 R12 2.64972 -0.00004 0.00000 -0.00009 -0.00009 2.64963 R13 2.62418 0.00002 0.00000 0.00005 0.00005 2.62423 R14 2.05064 -0.00002 0.00000 -0.00006 -0.00006 2.05058 R15 2.05071 -0.00001 0.00000 -0.00004 -0.00004 2.05067 R16 1.90873 0.00002 0.00000 0.00004 0.00004 1.90877 R17 1.90873 0.00002 0.00000 0.00004 0.00004 1.90877 A1 1.94397 0.00001 0.00000 0.00002 0.00002 1.94399 A2 1.94397 0.00001 0.00000 0.00002 0.00002 1.94399 A3 1.94612 -0.00001 0.00000 0.00007 0.00007 1.94619 A4 1.88222 -0.00005 0.00000 -0.00059 -0.00059 1.88163 A5 1.87197 0.00002 0.00000 0.00024 0.00024 1.87221 A6 1.87197 0.00002 0.00000 0.00024 0.00024 1.87221 A7 2.11888 -0.00000 0.00000 -0.00001 -0.00001 2.11888 A8 2.11888 -0.00000 0.00000 -0.00001 -0.00001 2.11888 A9 2.04522 0.00001 0.00000 0.00001 0.00001 2.04523 A10 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A11 2.08440 0.00000 0.00000 0.00001 0.00001 2.08442 A12 2.07418 -0.00000 0.00000 -0.00002 -0.00002 2.07416 A13 2.10534 -0.00000 0.00000 -0.00001 -0.00001 2.10533 A14 2.09054 0.00001 0.00000 0.00004 0.00004 2.09058 A15 2.08727 -0.00000 0.00000 -0.00003 -0.00003 2.08724 A16 2.06125 -0.00000 0.00000 0.00000 0.00000 2.06125 A17 2.11020 0.00000 0.00000 0.00000 0.00000 2.11021 A18 2.11020 0.00000 0.00000 0.00000 0.00000 2.11021 A19 2.10534 -0.00000 0.00000 -0.00001 -0.00001 2.10533 A20 2.08727 -0.00000 0.00000 -0.00003 -0.00003 2.08724 A21 2.09054 0.00001 0.00000 0.00004 0.00004 2.09058 A22 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A23 2.08440 0.00000 0.00000 0.00001 0.00001 2.08442 A24 2.07418 -0.00000 0.00000 -0.00002 -0.00002 2.07416 A25 2.00101 0.00004 0.00000 0.00011 0.00011 2.00112 A26 2.00101 0.00004 0.00000 0.00011 0.00011 2.00112 A27 1.94065 -0.00008 0.00000 -0.00069 -0.00069 1.93996 D1 -2.63283 0.00003 0.00000 0.00035 0.00035 -2.63248 D2 0.53073 0.00003 0.00000 0.00037 0.00037 0.53110 D3 -0.53073 -0.00003 0.00000 -0.00037 -0.00037 -0.53110 D4 2.63283 -0.00003 0.00000 -0.00035 -0.00035 2.63248 D5 1.55981 -0.00000 0.00000 -0.00001 -0.00001 1.55980 D6 -1.55981 0.00000 0.00000 0.00001 0.00001 -1.55980 D7 -3.11545 0.00000 0.00000 0.00005 0.00005 -3.11539 D8 0.02778 0.00000 0.00000 0.00007 0.00007 0.02785 D9 0.00507 0.00000 0.00000 0.00003 0.00003 0.00510 D10 -3.13490 0.00000 0.00000 0.00005 0.00005 -3.13484 D11 3.11545 -0.00000 0.00000 -0.00005 -0.00005 3.11539 D12 -0.02778 -0.00000 0.00000 -0.00007 -0.00007 -0.02785 D13 -0.00507 -0.00000 0.00000 -0.00003 -0.00003 -0.00510 D14 3.13490 -0.00000 0.00000 -0.00005 -0.00005 3.13484 D15 -0.00016 -0.00000 0.00000 -0.00008 -0.00008 -0.00024 D16 -3.13257 0.00000 0.00000 0.00010 0.00010 -3.13247 D17 3.13981 -0.00000 0.00000 -0.00010 -0.00010 3.13971 D18 0.00740 0.00000 0.00000 0.00008 0.00008 0.00748 D19 -0.00483 0.00000 0.00000 0.00013 0.00013 -0.00470 D20 -3.08756 -0.00000 0.00000 -0.00006 -0.00006 -3.08761 D21 3.12760 -0.00000 0.00000 -0.00005 -0.00005 3.12755 D22 0.04488 -0.00000 0.00000 -0.00024 -0.00024 0.04464 D23 0.00483 -0.00000 0.00000 -0.00013 -0.00013 0.00470 D24 -3.12760 0.00000 0.00000 0.00005 0.00005 -3.12755 D25 3.08756 0.00000 0.00000 0.00006 0.00006 3.08761 D26 -0.04488 0.00000 0.00000 0.00024 0.00024 -0.04464 D27 -2.73904 0.00002 0.00000 0.00050 0.00050 -2.73855 D28 -0.46307 -0.00002 0.00000 -0.00030 -0.00030 -0.46337 D29 0.46307 0.00002 0.00000 0.00030 0.00030 0.46337 D30 2.73904 -0.00002 0.00000 -0.00050 -0.00050 2.73855 D31 0.00016 0.00000 0.00000 0.00008 0.00008 0.00024 D32 -3.13981 0.00000 0.00000 0.00010 0.00010 -3.13971 D33 3.13257 -0.00000 0.00000 -0.00010 -0.00010 3.13247 D34 -0.00740 -0.00000 0.00000 -0.00008 -0.00008 -0.00748 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000422 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-9.605835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5086 -DE/DX = 0.0 ! ! R2 R(1,15) 1.092 -DE/DX = 0.0 ! ! R3 R(1,16) 1.092 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3957 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3957 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.398 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.398 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4022 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3887 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0852 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0852 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0101 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0101 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3812 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3812 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5043 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.843 -DE/DX = -0.0001 ! ! A5 A(15,1,17) 107.256 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.256 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4031 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4031 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.1824 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7306 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.4276 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.8418 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6271 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.7793 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.5915 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.1011 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.9057 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.9057 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6271 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.5915 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7793 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.7306 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4276 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.8418 -DE/DX = 0.0 ! ! A25 A(5,10,11) 114.6494 -DE/DX = 0.0 ! ! A26 A(5,10,12) 114.6494 -DE/DX = 0.0 ! ! A27 A(11,10,12) 111.1911 -DE/DX = -0.0001 ! ! D1 D(15,1,2,3) -150.8503 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 30.4085 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -30.4085 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 150.8503 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 89.3706 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -89.3706 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.502 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 1.5914 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.2902 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.6163 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.502 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.5914 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.2902 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.6163 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.009 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.4832 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.8981 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.4239 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.2767 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -176.9039 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.1986 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) 2.5714 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.2767 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.1986 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 176.9039 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -2.5714 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -156.9356 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) -26.532 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 26.532 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) 156.9356 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.009 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.8981 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.4832 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.4239 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.508600 3 6 0 1.191237 0.000000 2.235824 4 6 0 1.199383 -0.030876 3.624113 5 6 0 0.000693 -0.063064 4.342838 6 6 0 -1.198415 -0.057217 3.624113 7 6 0 -1.190949 -0.026169 2.235824 8 1 0 -2.138676 -0.020737 1.707224 9 1 0 -2.143151 -0.068516 4.157875 10 7 0 0.000322 -0.029353 5.744604 11 1 0 -0.828877 -0.413283 6.174999 12 1 0 0.837756 -0.394975 6.174999 13 1 0 2.144139 -0.021419 4.157875 14 1 0 2.138615 0.026250 1.707224 15 1 0 -0.888082 0.495310 -0.398121 16 1 0 0.876987 0.514700 -0.398121 17 1 0 0.011192 -1.018807 -0.401431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508600 0.000000 3 C 2.533368 1.395672 0.000000 4 C 3.817547 2.432050 1.388656 0.000000 5 C 4.343296 2.834939 2.420925 1.398020 0.000000 6 C 3.817547 2.432050 2.764246 2.397943 1.398020 7 C 2.533368 1.395672 2.382330 2.764246 2.420925 8 H 2.736600 2.147980 3.371671 3.849312 3.394871 9 H 4.678217 3.408291 3.849301 3.385093 2.151815 10 N 5.744679 4.236106 3.705493 2.436028 1.402172 11 H 6.244074 4.757428 4.446208 3.281325 2.041484 12 H 6.244074 4.757428 3.974677 2.601992 2.041484 13 H 4.678217 3.408291 2.145404 1.085152 2.151815 14 H 2.736600 2.147980 1.085188 2.135389 3.394871 15 H 1.092026 2.160927 3.392133 4.562099 4.855758 16 H 1.092026 2.160927 2.702098 4.071849 4.855758 17 H 1.095098 2.164789 3.063591 4.311938 4.839591 6 7 8 9 10 6 C 0.000000 7 C 1.388656 0.000000 8 H 2.135389 1.085188 0.000000 9 H 1.085152 2.145404 2.451121 0.000000 10 N 2.436028 3.705493 4.569007 2.667157 0.000000 11 H 2.601992 3.974677 4.672332 2.432072 1.010056 12 H 3.281325 4.446208 5.381470 3.614025 1.010056 13 H 3.385093 3.849301 4.934389 4.287549 2.667157 14 H 3.849312 3.371671 4.277550 4.934389 4.569007 15 H 4.071849 2.702098 2.502552 4.759222 6.228772 16 H 4.562099 3.392133 3.716637 5.497133 6.228772 17 H 4.311938 3.063591 3.172460 5.131424 6.225182 11 12 13 14 15 11 H 0.000000 12 H 1.666734 0.000000 13 H 3.614025 2.432072 0.000000 14 H 5.381470 4.672332 2.451121 0.000000 15 H 6.635884 6.853979 5.497133 3.716637 0.000000 16 H 6.853979 6.635884 4.759222 2.502552 1.765176 17 H 6.657463 6.657463 5.131424 3.172460 1.761038 16 17 16 H 0.000000 17 H 1.761038 0.000000 Stoichiometry C7H9N Framework group CS[SG(C3HN),X(C4H8)] Deg. of freedom 25 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 0.027366 2.905675 0.000000 2 6 0 -0.006273 1.397449 0.000000 3 6 0 -0.009406 0.670115 1.191165 4 6 0 -0.009406 -0.718519 1.198972 5 6 0 -0.006419 -1.437489 -0.000000 6 6 0 -0.009406 -0.718519 -1.198972 7 6 0 -0.009406 0.670115 -1.191165 8 1 0 -0.013457 1.198937 -2.138775 9 1 0 -0.020388 -1.252169 -2.143775 10 7 0 -0.071380 -2.838156 -0.000000 11 1 0 0.293728 -3.276801 -0.833367 12 1 0 0.293728 -3.276801 0.833367 13 1 0 -0.020388 -1.252169 2.143775 14 1 0 -0.013457 1.198937 2.138775 15 1 0 -0.468666 3.314958 -0.882588 16 1 0 -0.468666 3.314958 0.882588 17 1 0 1.054933 3.284287 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5043575 1.4524246 1.1587113 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 N,5,B9,4,A8,3,D7,0 H,10,B10,5,A9,4,D8,0 H,10,B11,5,A10,4,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.5086004 B2=1.39567176 B3=1.38865609 B4=1.39802001 B5=1.39802001 B6=1.39567176 B7=1.08518818 B8=1.08515211 B9=1.40217181 B10=1.01005641 B11=1.01005641 B12=1.08515211 B13=1.08518818 B14=1.0920265 B15=1.0920265 B16=1.09509817 A1=121.40314133 A2=121.730581 A3=120.62706501 A4=118.1010718 A5=117.18239333 A6=119.42759268 A7=119.77932648 A8=120.90567194 A9=114.64944833 A10=114.64944833 A11=119.59153666 A12=118.84176187 A13=111.38115764 A14=111.38115764 A15=111.5042796 D1=-178.5019964 D2=-0.00897016 D3=-0.27666147 D4=0.29023263 D5=179.6163223 D6=179.4832137 D7=-176.9038706 D8=-156.93562899 D9=-26.53202719 D10=179.19856349 D11=179.89811581 D12=-150.85029197 D13=-30.4084775 D14=89.37061526 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H9N1\BESSELMAN\15-Mar -2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H9N p-to luidine Cs\\0,1\C,-0.0000000008,0.,0.\C,0.,0.,1.508600404\C,1.19123687 02,0.,2.2358241431\C,1.199383186,-0.0308763072,3.6241130319\C,0.000692 7744,-0.0630637672,4.342837754\C,-1.1984154567,-0.0572167914,3.6241130 331\C,-1.190949396,-0.0261689779,2.2358241443\H,-2.138676025,-0.020737 4324,1.7072239973\H,-2.1431513243,-0.0685158665,4.1578747473\N,0.00032 24571,-0.029353375,5.7446042314\H,-0.8288770928,-0.4132830815,6.174999 4423\H,0.8377560333,-0.3949746536,6.1749994415\H,2.1441392841,-0.02141 87882,4.1578747451\H,2.1386154703,0.0262498029,1.7072239951\H,-0.88808 21588,0.495309837,-0.3981207288\H,0.8769869225,0.5146996112,-0.3981207 297\H,0.0111918783,-1.0188071255,-0.401430927\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-327.0225192\RMSD=9.694e-09\RMSF=3.591e-05\Dipole=0.00 45213,-0.4115737,0.3229931\Quadrupole=1.66152,-5.1296824,3.4681624,0.0 746122,0.0330985,-3.0129846\PG=CS [SG(C3H1N1),X(C4H8)]\\@ The archive entry for this job was punched. IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 2 minutes 7.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 7.9 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 15 07:55:46 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 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=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/33172/Gau-1453391.chk" -------------------- C7H9N p-toluidine Cs -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000000008,0.,0. C,0,0.,0.,1.508600404 C,0,1.1912368702,0.,2.2358241431 C,0,1.199383186,-0.0308763072,3.6241130319 C,0,0.0006927744,-0.0630637672,4.342837754 C,0,-1.1984154567,-0.0572167914,3.6241130331 C,0,-1.190949396,-0.0261689779,2.2358241443 H,0,-2.138676025,-0.0207374324,1.7072239973 H,0,-2.1431513243,-0.0685158665,4.1578747473 N,0,0.0003224571,-0.029353375,5.7446042314 H,0,-0.8288770928,-0.4132830815,6.1749994423 H,0,0.8377560333,-0.3949746536,6.1749994415 H,0,2.1441392841,-0.0214187882,4.1578747451 H,0,2.1386154703,0.0262498029,1.7072239951 H,0,-0.8880821588,0.495309837,-0.3981207288 H,0,0.8769869225,0.5146996112,-0.3981207297 H,0,0.0111918783,-1.0188071255,-0.401430927 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5086 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.092 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3957 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3957 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3887 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.398 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.398 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.4022 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3887 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0852 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0852 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0101 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0101 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.3812 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.3812 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.5043 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.843 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.256 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.256 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4031 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.4031 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.1824 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.7306 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 119.4276 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 118.8418 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.6271 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.7793 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.5915 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.1011 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.9057 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.9057 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6271 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.5915 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7793 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.7306 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.4276 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.8418 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 114.6494 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 114.6494 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 111.1911 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -150.8503 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,7) 30.4085 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -30.4085 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) 150.8503 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 89.3706 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -89.3706 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.502 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,14) 1.5914 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.2902 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,14) -179.6163 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.502 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.5914 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.2902 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.6163 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.009 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -179.4832 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 179.8981 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,13) 0.4239 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.2767 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -176.9039 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 179.1986 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,10) 2.5714 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.2767 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.1986 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 176.9039 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -2.5714 calculate D2E/DX2 analytically ! ! D27 D(4,5,10,11) -156.9356 calculate D2E/DX2 analytically ! ! D28 D(4,5,10,12) -26.532 calculate D2E/DX2 analytically ! ! D29 D(6,5,10,11) 26.532 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,12) 156.9356 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) 0.009 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.8981 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,2) 179.4832 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,8) -0.4239 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-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 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.508600 3 6 0 1.191237 0.000000 2.235824 4 6 0 1.199383 -0.030876 3.624113 5 6 0 0.000693 -0.063064 4.342838 6 6 0 -1.198415 -0.057217 3.624113 7 6 0 -1.190949 -0.026169 2.235824 8 1 0 -2.138676 -0.020737 1.707224 9 1 0 -2.143151 -0.068516 4.157875 10 7 0 0.000322 -0.029353 5.744604 11 1 0 -0.828877 -0.413283 6.174999 12 1 0 0.837756 -0.394975 6.174999 13 1 0 2.144139 -0.021419 4.157875 14 1 0 2.138615 0.026250 1.707224 15 1 0 -0.888082 0.495310 -0.398121 16 1 0 0.876987 0.514700 -0.398121 17 1 0 0.011192 -1.018807 -0.401431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508600 0.000000 3 C 2.533368 1.395672 0.000000 4 C 3.817547 2.432050 1.388656 0.000000 5 C 4.343296 2.834939 2.420925 1.398020 0.000000 6 C 3.817547 2.432050 2.764246 2.397943 1.398020 7 C 2.533368 1.395672 2.382330 2.764246 2.420925 8 H 2.736600 2.147980 3.371671 3.849312 3.394871 9 H 4.678217 3.408291 3.849301 3.385093 2.151815 10 N 5.744679 4.236106 3.705493 2.436028 1.402172 11 H 6.244074 4.757428 4.446208 3.281325 2.041484 12 H 6.244074 4.757428 3.974677 2.601992 2.041484 13 H 4.678217 3.408291 2.145404 1.085152 2.151815 14 H 2.736600 2.147980 1.085188 2.135389 3.394871 15 H 1.092026 2.160927 3.392133 4.562099 4.855758 16 H 1.092026 2.160927 2.702098 4.071849 4.855758 17 H 1.095098 2.164789 3.063591 4.311938 4.839591 6 7 8 9 10 6 C 0.000000 7 C 1.388656 0.000000 8 H 2.135389 1.085188 0.000000 9 H 1.085152 2.145404 2.451121 0.000000 10 N 2.436028 3.705493 4.569007 2.667157 0.000000 11 H 2.601992 3.974677 4.672332 2.432072 1.010056 12 H 3.281325 4.446208 5.381470 3.614025 1.010056 13 H 3.385093 3.849301 4.934389 4.287549 2.667157 14 H 3.849312 3.371671 4.277550 4.934389 4.569007 15 H 4.071849 2.702098 2.502552 4.759222 6.228772 16 H 4.562099 3.392133 3.716637 5.497133 6.228772 17 H 4.311938 3.063591 3.172460 5.131424 6.225182 11 12 13 14 15 11 H 0.000000 12 H 1.666734 0.000000 13 H 3.614025 2.432072 0.000000 14 H 5.381470 4.672332 2.451121 0.000000 15 H 6.635884 6.853979 5.497133 3.716637 0.000000 16 H 6.853979 6.635884 4.759222 2.502552 1.765176 17 H 6.657463 6.657463 5.131424 3.172460 1.761038 16 17 16 H 0.000000 17 H 1.761038 0.000000 Stoichiometry C7H9N Framework group CS[SG(C3HN),X(C4H8)] Deg. of freedom 25 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 0.027366 2.905675 -0.000000 2 6 0 -0.006273 1.397449 -0.000000 3 6 0 -0.009406 0.670115 1.191165 4 6 0 -0.009406 -0.718519 1.198972 5 6 0 -0.006419 -1.437489 0.000000 6 6 0 -0.009406 -0.718519 -1.198972 7 6 0 -0.009406 0.670115 -1.191165 8 1 0 -0.013457 1.198937 -2.138775 9 1 0 -0.020388 -1.252169 -2.143775 10 7 0 -0.071380 -2.838156 0.000000 11 1 0 0.293728 -3.276801 -0.833367 12 1 0 0.293728 -3.276801 0.833367 13 1 0 -0.020388 -1.252169 2.143775 14 1 0 -0.013457 1.198937 2.138775 15 1 0 -0.468666 3.314958 -0.882588 16 1 0 -0.468666 3.314958 0.882588 17 1 0 1.054933 3.284287 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5043575 1.4524246 1.1587113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 171 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 159 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 270 basis functions, 408 primitive gaussians, 286 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6791079347 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 270 RedAO= T EigKep= 2.37D-06 NBF= 159 111 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 159 111 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33172/Gau-1453391.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') 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -327.022519191 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 270 NBasis= 270 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 270 NOA= 29 NOB= 29 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.12584070D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.94D-14 2.78D-09 XBig12= 1.48D+02 6.93D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.94D-14 2.78D-09 XBig12= 4.38D+01 1.35D+00. 36 vectors produced by pass 2 Test12= 1.94D-14 2.78D-09 XBig12= 9.53D-01 1.56D-01. 36 vectors produced by pass 3 Test12= 1.94D-14 2.78D-09 XBig12= 9.87D-03 1.18D-02. 36 vectors produced by pass 4 Test12= 1.94D-14 2.78D-09 XBig12= 4.20D-05 1.01D-03. 36 vectors produced by pass 5 Test12= 1.94D-14 2.78D-09 XBig12= 9.58D-08 5.18D-05. 15 vectors produced by pass 6 Test12= 1.94D-14 2.78D-09 XBig12= 1.33D-10 1.73D-06. 3 vectors produced by pass 7 Test12= 1.94D-14 2.78D-09 XBig12= 2.22D-13 5.83D-08. 1 vectors produced by pass 8 Test12= 1.94D-14 2.78D-09 XBig12= 4.12D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 235 with 36 vectors. Isotropic polarizability for W= 0.000000 92.99 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31979 -10.20926 -10.16881 -10.16665 -10.16656 Alpha occ. eigenvalues -- -10.16467 -10.16466 -10.16164 -0.92096 -0.84347 Alpha occ. eigenvalues -- -0.75686 -0.74438 -0.67539 -0.61486 -0.58394 Alpha occ. eigenvalues -- -0.52089 -0.51349 -0.46227 -0.44243 -0.42746 Alpha occ. eigenvalues -- -0.41831 -0.41700 -0.38098 -0.37842 -0.35395 Alpha occ. eigenvalues -- -0.33788 -0.30593 -0.25219 -0.20583 Alpha virt. eigenvalues -- -0.01242 -0.00279 0.00419 0.01223 0.02016 Alpha virt. eigenvalues -- 0.03158 0.04457 0.05508 0.06195 0.06633 Alpha virt. eigenvalues -- 0.07325 0.07658 0.08686 0.09070 0.11165 Alpha virt. eigenvalues -- 0.11646 0.11752 0.12848 0.13984 0.14191 Alpha virt. eigenvalues -- 0.14535 0.16077 0.16195 0.16314 0.16624 Alpha virt. eigenvalues -- 0.17701 0.18311 0.19539 0.20100 0.20360 Alpha virt. eigenvalues -- 0.20505 0.21102 0.21462 0.21622 0.23237 Alpha virt. eigenvalues -- 0.23492 0.23614 0.24082 0.25190 0.25277 Alpha virt. eigenvalues -- 0.26738 0.27020 0.27323 0.29006 0.29624 Alpha virt. eigenvalues -- 0.31100 0.34026 0.34200 0.35045 0.37315 Alpha virt. eigenvalues -- 0.42322 0.45495 0.46186 0.48365 0.50699 Alpha virt. eigenvalues -- 0.51222 0.52407 0.53216 0.53483 0.53887 Alpha virt. eigenvalues -- 0.54603 0.55029 0.55310 0.57980 0.60033 Alpha virt. eigenvalues -- 0.60547 0.61210 0.62862 0.63136 0.63989 Alpha virt. eigenvalues -- 0.65417 0.65585 0.66608 0.67773 0.68664 Alpha virt. eigenvalues -- 0.68693 0.69794 0.71188 0.74085 0.74814 Alpha virt. eigenvalues -- 0.76037 0.76502 0.77927 0.78563 0.80571 Alpha virt. eigenvalues -- 0.80901 0.82377 0.82931 0.83675 0.85672 Alpha virt. eigenvalues -- 0.85957 0.86869 0.86963 0.88754 0.88992 Alpha virt. eigenvalues -- 0.93213 0.98981 1.00875 1.03468 1.04846 Alpha virt. eigenvalues -- 1.09169 1.11213 1.14245 1.14943 1.17869 Alpha virt. eigenvalues -- 1.19068 1.19756 1.25201 1.27071 1.27157 Alpha virt. eigenvalues -- 1.28461 1.30992 1.32826 1.33140 1.35523 Alpha virt. eigenvalues -- 1.37011 1.37497 1.39702 1.40310 1.44713 Alpha virt. eigenvalues -- 1.46756 1.49784 1.49878 1.52340 1.57502 Alpha virt. eigenvalues -- 1.60310 1.61535 1.65979 1.68683 1.70301 Alpha virt. eigenvalues -- 1.74665 1.75851 1.79072 1.80519 1.82339 Alpha virt. eigenvalues -- 1.84117 1.89722 1.92310 1.93826 1.95673 Alpha virt. eigenvalues -- 2.00931 2.04272 2.10117 2.14504 2.21594 Alpha virt. eigenvalues -- 2.24352 2.26329 2.28892 2.30009 2.36196 Alpha virt. eigenvalues -- 2.36791 2.38143 2.45683 2.52938 2.53008 Alpha virt. eigenvalues -- 2.55612 2.60044 2.63670 2.65923 2.68408 Alpha virt. eigenvalues -- 2.72192 2.74146 2.75555 2.75969 2.77586 Alpha virt. eigenvalues -- 2.79084 2.81636 2.83556 2.86949 2.89159 Alpha virt. eigenvalues -- 2.90293 2.94756 2.99641 3.06359 3.06730 Alpha virt. eigenvalues -- 3.11983 3.13242 3.13312 3.14962 3.15493 Alpha virt. eigenvalues -- 3.21965 3.26020 3.26761 3.32366 3.33887 Alpha virt. eigenvalues -- 3.35161 3.37044 3.39691 3.39983 3.41167 Alpha virt. eigenvalues -- 3.44473 3.45680 3.48437 3.52704 3.54395 Alpha virt. eigenvalues -- 3.56766 3.57332 3.60238 3.61276 3.62188 Alpha virt. eigenvalues -- 3.63981 3.65438 3.67025 3.70180 3.74808 Alpha virt. eigenvalues -- 3.78809 3.80839 3.81775 3.84286 3.85185 Alpha virt. eigenvalues -- 3.93905 3.95496 3.98343 3.99636 4.05834 Alpha virt. eigenvalues -- 4.07062 4.10032 4.17238 4.26301 4.30825 Alpha virt. eigenvalues -- 4.38542 4.54375 4.68022 4.81917 4.81998 Alpha virt. eigenvalues -- 4.86463 5.00018 5.02775 5.09723 5.10989 Alpha virt. eigenvalues -- 5.30330 5.37394 5.38154 23.64922 23.94771 Alpha virt. eigenvalues -- 24.03767 24.05552 24.12731 24.14291 24.22639 Alpha virt. eigenvalues -- 35.71463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.485095 -0.152578 -0.059362 0.070314 -0.093622 0.070314 2 C -0.152578 5.318215 0.125386 0.206432 -0.404239 0.206432 3 C -0.059362 0.125386 6.233178 -0.504414 0.447496 -0.666405 4 C 0.070314 0.206432 -0.504414 6.220337 -0.028635 0.407022 5 C -0.093622 -0.404239 0.447496 -0.028635 5.422514 -0.028635 6 C 0.070314 0.206432 -0.666405 0.407022 -0.028635 6.220337 7 C -0.059362 0.125386 0.572431 -0.666405 0.447496 -0.504414 8 H -0.001809 -0.082890 0.025593 -0.007923 0.034815 -0.036871 9 H 0.001926 0.039723 -0.008956 -0.004574 -0.124869 0.444671 10 N 0.010351 0.011948 0.007063 -0.078002 0.182021 -0.078002 11 H 0.000008 0.002551 -0.007316 0.049134 -0.013663 -0.046907 12 H 0.000008 0.002551 -0.002049 -0.046907 -0.013663 0.049134 13 H 0.001926 0.039723 -0.011850 0.444671 -0.124869 -0.004574 14 H -0.001809 -0.082890 0.396097 -0.036871 0.034815 -0.007923 15 H 0.451475 -0.099119 -0.012173 -0.001283 -0.002613 0.020158 16 H 0.451475 -0.099119 0.009244 0.020158 -0.002613 -0.001283 17 H 0.358520 0.027832 -0.011359 -0.007443 0.004444 -0.007443 7 8 9 10 11 12 1 C -0.059362 -0.001809 0.001926 0.010351 0.000008 0.000008 2 C 0.125386 -0.082890 0.039723 0.011948 0.002551 0.002551 3 C 0.572431 0.025593 -0.008956 0.007063 -0.007316 -0.002049 4 C -0.666405 -0.007923 -0.004574 -0.078002 0.049134 -0.046907 5 C 0.447496 0.034815 -0.124869 0.182021 -0.013663 -0.013663 6 C -0.504414 -0.036871 0.444671 -0.078002 -0.046907 0.049134 7 C 6.233178 0.396097 -0.011850 0.007063 -0.002049 -0.007316 8 H 0.396097 0.600632 -0.007038 -0.000968 -0.000033 0.000037 9 H -0.011850 -0.007038 0.604387 -0.008235 0.006952 -0.000143 10 N 0.007063 -0.000968 -0.008235 6.727250 0.363573 0.363573 11 H -0.002049 -0.000033 0.006952 0.363573 0.470027 -0.038490 12 H -0.007316 0.000037 -0.000143 0.363573 -0.038490 0.470027 13 H -0.008956 0.000106 -0.000415 -0.008235 -0.000143 0.006952 14 H 0.025593 -0.000488 0.000106 -0.000968 0.000037 -0.000033 15 H 0.009244 0.003775 -0.000059 0.000021 0.000000 0.000000 16 H -0.012173 -0.000115 0.000024 0.000021 0.000000 0.000000 17 H -0.011359 0.000764 0.000015 -0.000127 -0.000000 -0.000000 13 14 15 16 17 1 C 0.001926 -0.001809 0.451475 0.451475 0.358520 2 C 0.039723 -0.082890 -0.099119 -0.099119 0.027832 3 C -0.011850 0.396097 -0.012173 0.009244 -0.011359 4 C 0.444671 -0.036871 -0.001283 0.020158 -0.007443 5 C -0.124869 0.034815 -0.002613 -0.002613 0.004444 6 C -0.004574 -0.007923 0.020158 -0.001283 -0.007443 7 C -0.008956 0.025593 0.009244 -0.012173 -0.011359 8 H 0.000106 -0.000488 0.003775 -0.000115 0.000764 9 H -0.000415 0.000106 -0.000059 0.000024 0.000015 10 N -0.008235 -0.000968 0.000021 0.000021 -0.000127 11 H -0.000143 0.000037 0.000000 0.000000 -0.000000 12 H 0.006952 -0.000033 0.000000 0.000000 -0.000000 13 H 0.604387 -0.007038 0.000024 -0.000059 0.000015 14 H -0.007038 0.600632 -0.000115 0.003775 0.000764 15 H 0.000024 -0.000115 0.574195 -0.025907 -0.034993 16 H -0.000059 0.003775 -0.025907 0.574195 -0.034993 17 H 0.000015 0.000764 -0.034993 -0.034993 0.582872 Mulliken charges: 1 1 C -0.532868 2 C 0.814653 3 C -0.532603 4 C -0.035611 5 C 0.263820 6 C -0.035611 7 C -0.532603 8 H 0.076316 9 H 0.068336 10 N -0.498347 11 H 0.216319 12 H 0.216319 13 H 0.068336 14 H 0.076316 15 H 0.117368 16 H 0.117368 17 H 0.132492 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165641 2 C 0.814653 3 C -0.456287 4 C 0.032725 5 C 0.263820 6 C 0.032725 7 C -0.456287 10 N -0.065708 APT charges: 1 1 C 0.109434 2 C -0.065594 3 C 0.036639 4 C -0.146499 5 C 0.504244 6 C -0.146499 7 C 0.036639 8 H 0.023151 9 H 0.018519 10 N -0.674913 11 H 0.174882 12 H 0.174882 13 H 0.018519 14 H 0.023151 15 H -0.021776 16 H -0.021776 17 H -0.043004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022877 2 C -0.065594 3 C 0.059790 4 C -0.127980 5 C 0.504244 6 C -0.127980 7 C 0.059790 10 N -0.325149 Electronic spatial extent (au): = 1032.7957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0276 Y= -0.8441 Z= -0.0000 Tot= 1.3298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3250 YY= -41.4096 ZZ= -44.0134 XY= -3.7910 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0756 YY= 4.8397 ZZ= 2.2359 XY= -3.7910 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4165 YYY= -25.0247 ZZZ= -0.0000 XYY= 13.4537 XXY= 1.5799 XXZ= 0.0000 XZZ= -0.0349 YZZ= -7.4723 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.5974 YYYY= -956.1738 ZZZZ= -303.4340 XXXY= -2.0626 XXXZ= -0.0000 YYYX= -49.6786 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.3457 XXZZ= -73.0296 YYZZ= -196.8052 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -5.0569 N-N= 3.426791079347D+02 E-N=-1.444687355751D+03 KE= 3.255785894900D+02 Symmetry A' KE= 2.402557485360D+02 Symmetry A" KE= 8.532284095400D+01 Exact polarizability: 58.041 0.669 126.241 -0.000 0.000 94.684 Approx polarizability: 89.068 1.459 183.948 0.000 0.000 158.047 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 --- -11.2934 -5.3165 -4.0033 -0.0003 0.0006 0.0014 Low frequencies --- 14.4971 139.0108 266.9497 Diagonal vibrational polarizability: 17.1599774 22.1257179 26.9791197 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 -- 12.9775 139.0106 266.9497 Red. masses -- 1.0338 3.4405 1.0347 Frc consts -- 0.0001 0.0392 0.0434 IR Inten -- 0.1142 3.8384 20.9818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.25 -0.01 0.00 -0.00 0.00 0.01 2 6 0.00 -0.00 -0.00 -0.06 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.02 -0.00 -0.00 -0.14 0.00 0.00 0.00 -0.00 -0.00 4 6 0.02 0.00 -0.00 -0.14 0.00 -0.00 0.03 -0.00 -0.01 5 6 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 6 6 -0.02 -0.00 -0.00 -0.14 0.00 0.00 -0.03 0.00 -0.01 7 6 -0.02 0.00 -0.00 -0.14 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.04 -0.00 -0.00 -0.15 0.00 0.00 -0.02 0.00 -0.00 9 1 -0.04 -0.00 -0.00 -0.14 0.00 0.00 -0.09 0.00 -0.01 10 7 -0.00 0.00 0.00 0.25 -0.01 0.00 0.00 -0.00 -0.02 11 1 -0.02 -0.00 -0.00 0.35 0.07 0.00 0.64 -0.04 0.28 12 1 0.02 0.00 -0.00 0.35 0.07 -0.00 -0.64 0.04 0.28 13 1 0.04 0.00 -0.00 -0.14 0.00 -0.00 0.09 -0.00 -0.01 14 1 0.04 0.00 -0.00 -0.15 0.00 -0.00 0.02 -0.00 -0.00 15 1 0.50 -0.01 -0.28 0.35 0.11 -0.00 0.00 0.01 0.02 16 1 -0.50 0.01 -0.28 0.35 0.11 0.00 -0.00 -0.01 0.02 17 1 -0.00 0.00 0.59 0.35 -0.25 0.00 -0.00 0.00 0.02 4 5 6 A" A' A" Frequencies -- 300.0906 319.8386 410.1159 Red. masses -- 2.7907 3.6394 2.7289 Frc consts -- 0.1481 0.2194 0.2704 IR Inten -- 0.2748 2.7086 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 -0.11 0.02 0.00 -0.00 0.00 -0.09 2 6 -0.00 0.00 -0.11 0.28 0.00 -0.00 -0.00 0.00 0.12 3 6 -0.00 0.00 -0.12 0.13 -0.00 -0.00 0.06 -0.07 0.08 4 6 0.00 0.03 -0.08 -0.18 -0.00 -0.00 -0.06 -0.06 -0.12 5 6 0.00 -0.00 -0.05 -0.17 -0.01 -0.00 -0.00 -0.00 -0.15 6 6 -0.00 -0.03 -0.08 -0.18 -0.00 0.00 0.06 0.06 -0.12 7 6 0.00 -0.00 -0.12 0.13 -0.00 0.00 -0.06 0.07 0.08 8 1 0.01 -0.03 -0.13 0.14 -0.00 0.00 -0.13 0.19 0.15 9 1 0.01 -0.05 -0.07 -0.29 0.00 0.00 0.14 0.19 -0.19 10 7 -0.00 -0.00 0.20 0.13 -0.02 0.00 -0.00 -0.00 0.17 11 1 -0.14 -0.18 0.23 0.28 0.09 0.01 -0.06 -0.28 0.29 12 1 0.14 0.18 0.23 0.28 0.09 -0.01 0.06 0.28 0.29 13 1 -0.01 0.05 -0.07 -0.29 0.00 -0.00 -0.14 -0.19 -0.19 14 1 -0.01 0.03 -0.13 0.14 -0.00 -0.00 0.13 -0.19 0.15 15 1 -0.03 0.28 0.39 -0.26 -0.15 0.01 0.00 -0.20 -0.18 16 1 0.03 -0.28 0.39 -0.26 -0.15 -0.01 -0.00 0.20 -0.18 17 1 0.00 -0.00 0.34 -0.24 0.38 0.00 -0.00 0.00 -0.18 7 8 9 A" A' A' Frequencies -- 420.3995 469.4336 507.1168 Red. masses -- 2.9497 5.4913 2.1037 Frc consts -- 0.3071 0.7130 0.3188 IR Inten -- 0.3235 1.6975 63.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.01 0.35 -0.00 0.01 0.00 -0.00 2 6 0.00 0.00 -0.04 -0.01 0.24 -0.00 0.18 -0.00 0.00 3 6 0.20 0.02 -0.03 -0.01 0.03 -0.10 -0.08 -0.00 -0.00 4 6 -0.20 0.02 0.04 0.01 -0.03 -0.11 -0.02 -0.00 0.00 5 6 0.00 -0.00 0.05 0.01 -0.24 0.00 0.23 -0.00 -0.00 6 6 0.20 -0.02 0.04 0.01 -0.03 0.11 -0.02 -0.00 -0.00 7 6 -0.20 -0.02 -0.03 -0.01 0.03 0.10 -0.08 -0.00 0.00 8 1 -0.44 -0.06 -0.05 -0.02 -0.13 0.02 -0.43 -0.00 0.00 9 1 0.40 -0.07 0.06 0.02 0.12 0.02 -0.39 -0.00 0.00 10 7 -0.00 -0.00 -0.06 -0.02 -0.32 -0.00 -0.02 0.03 0.00 11 1 0.13 0.09 -0.05 0.03 -0.30 0.00 -0.26 -0.12 -0.02 12 1 -0.13 -0.09 -0.05 0.03 -0.30 -0.00 -0.26 -0.12 0.02 13 1 -0.40 0.07 0.06 0.02 0.12 -0.02 -0.39 -0.00 -0.00 14 1 0.44 0.06 -0.05 -0.02 -0.13 -0.02 -0.43 -0.00 -0.00 15 1 0.00 0.06 0.06 0.02 0.36 -0.00 -0.07 -0.08 0.00 16 1 -0.00 -0.06 0.06 0.02 0.36 0.00 -0.07 -0.08 -0.00 17 1 -0.00 0.00 0.06 0.02 0.34 0.00 -0.06 0.18 -0.00 10 11 12 A' A" A' Frequencies -- 622.2432 661.6251 717.7220 Red. masses -- 1.4355 6.7727 2.9178 Frc consts -- 0.3275 1.7468 0.8855 IR Inten -- 276.4835 0.0615 2.9629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.00 0.00 0.00 0.05 -0.04 -0.05 -0.00 2 6 0.04 -0.01 0.00 -0.00 0.00 0.11 -0.21 0.00 -0.00 3 6 -0.03 0.02 0.01 0.00 0.29 0.21 0.16 0.03 0.00 4 6 0.04 0.02 -0.00 -0.00 0.29 -0.19 -0.11 0.03 -0.01 5 6 0.03 0.02 0.00 0.00 -0.00 -0.11 0.21 -0.01 0.00 6 6 0.04 0.02 0.00 0.00 -0.29 -0.19 -0.11 0.03 0.01 7 6 -0.03 0.02 -0.01 -0.00 -0.29 0.21 0.16 0.03 -0.00 8 1 -0.15 0.03 -0.00 -0.00 -0.20 0.25 0.21 0.04 0.00 9 1 -0.08 0.01 0.01 0.00 -0.19 -0.25 -0.54 0.04 0.01 10 7 -0.13 -0.08 -0.00 -0.00 -0.00 -0.08 -0.03 -0.05 -0.00 11 1 0.61 0.26 0.11 0.00 0.07 -0.11 0.05 -0.04 0.03 12 1 0.61 0.26 -0.11 -0.00 -0.07 -0.11 0.05 -0.04 -0.03 13 1 -0.08 0.01 -0.01 -0.00 0.19 -0.25 -0.54 0.04 -0.01 14 1 -0.15 0.03 0.00 0.00 0.20 0.25 0.21 0.04 -0.00 15 1 -0.00 -0.04 -0.00 -0.01 0.08 0.10 0.09 0.08 -0.01 16 1 -0.00 -0.04 0.00 0.01 -0.08 0.10 0.09 0.08 0.01 17 1 -0.01 -0.01 -0.00 0.00 -0.00 0.09 0.07 -0.33 0.00 13 14 15 A' A" A' Frequencies -- 752.2527 820.0654 824.4304 Red. masses -- 3.4366 1.2603 1.7536 Frc consts -- 1.1458 0.4994 0.7022 IR Inten -- 1.1720 0.0002 62.4791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.26 -0.00 -0.00 0.00 -0.00 0.02 0.02 0.00 2 6 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.00 3 6 0.03 -0.15 0.02 0.06 0.00 0.00 -0.06 0.00 0.03 4 6 -0.00 -0.15 0.07 0.09 -0.00 0.00 -0.11 -0.00 0.03 5 6 0.04 0.07 -0.00 -0.00 0.00 -0.00 0.17 0.01 -0.00 6 6 -0.00 -0.15 -0.07 -0.09 0.00 0.00 -0.11 -0.00 -0.03 7 6 0.03 -0.15 -0.02 -0.06 -0.00 0.00 -0.06 0.00 -0.03 8 1 0.01 -0.20 -0.06 0.39 -0.00 -0.00 0.46 0.03 -0.02 9 1 -0.17 -0.29 0.02 0.58 0.00 -0.01 0.47 -0.03 -0.02 10 7 -0.04 0.19 0.00 0.00 0.00 -0.01 -0.05 -0.02 -0.00 11 1 0.18 0.29 0.04 0.04 -0.01 0.01 0.05 -0.01 0.03 12 1 0.18 0.29 -0.04 -0.04 0.01 0.01 0.05 -0.01 -0.03 13 1 -0.17 -0.29 -0.02 -0.58 -0.00 -0.01 0.47 -0.03 0.02 14 1 0.01 -0.20 0.06 -0.39 0.00 -0.00 0.46 0.03 0.02 15 1 0.02 0.30 0.00 -0.00 0.01 0.00 -0.07 -0.06 0.01 16 1 0.02 0.30 -0.00 0.00 -0.01 0.00 -0.07 -0.06 -0.01 17 1 0.02 0.22 -0.00 0.00 -0.00 0.01 -0.05 0.20 0.00 16 17 18 A' A' A" Frequencies -- 851.6165 936.3192 955.2004 Red. masses -- 5.0086 1.3025 1.3504 Frc consts -- 2.1402 0.6728 0.7260 IR Inten -- 4.1519 0.7350 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.11 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.02 0.09 0.27 -0.08 0.00 -0.00 0.10 -0.00 0.00 4 6 0.03 -0.01 0.26 0.08 0.00 0.00 -0.07 0.00 -0.00 5 6 -0.06 0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.03 -0.01 -0.26 0.08 0.00 -0.00 0.07 -0.00 -0.00 7 6 0.02 0.09 -0.27 -0.08 0.00 0.00 -0.10 0.00 0.00 8 1 -0.13 0.31 -0.16 0.52 0.01 0.00 0.58 0.01 0.00 9 1 -0.11 -0.15 -0.19 -0.43 0.00 0.00 -0.39 -0.00 0.01 10 7 0.03 -0.19 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.11 -0.27 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 12 1 -0.11 -0.27 0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.00 13 1 -0.11 -0.15 0.19 -0.43 0.00 -0.00 0.39 0.00 0.01 14 1 -0.13 0.31 0.16 0.52 0.01 -0.00 -0.58 -0.01 0.00 15 1 0.02 0.16 0.01 -0.07 -0.08 0.02 -0.00 0.01 0.00 16 1 0.02 0.16 -0.01 -0.07 -0.08 -0.02 0.00 -0.01 0.00 17 1 0.01 0.08 0.00 -0.04 0.17 0.00 0.00 -0.00 0.01 19 20 21 A" A' A' Frequencies -- 1001.9777 1032.9789 1064.0794 Red. masses -- 1.4435 2.7478 1.5019 Frc consts -- 0.8538 1.7275 1.0020 IR Inten -- 0.0225 0.0706 8.0905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.14 0.02 -0.02 0.00 0.15 -0.01 0.00 2 6 0.00 -0.00 -0.06 -0.02 0.03 0.00 -0.13 0.00 -0.00 3 6 -0.00 0.00 0.07 0.01 -0.03 -0.19 0.04 0.00 0.01 4 6 -0.00 -0.03 0.04 -0.00 -0.02 0.20 -0.00 0.00 -0.01 5 6 0.00 -0.00 -0.04 0.01 0.01 -0.00 -0.00 -0.00 -0.00 6 6 0.00 0.03 0.04 -0.00 -0.02 -0.20 -0.00 0.00 0.01 7 6 0.00 -0.00 0.07 0.01 -0.03 0.19 0.04 0.00 -0.01 8 1 -0.02 -0.02 0.06 -0.03 0.24 0.34 -0.17 -0.01 -0.02 9 1 -0.01 0.14 -0.02 0.00 0.30 -0.38 0.01 -0.01 0.02 10 7 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 11 1 -0.02 -0.13 0.04 0.03 0.00 0.01 0.00 0.00 -0.00 12 1 0.02 0.13 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 13 1 0.01 -0.14 -0.02 0.00 0.30 0.38 0.01 -0.01 -0.02 14 1 0.02 0.02 0.06 -0.03 0.24 -0.34 -0.17 -0.01 0.02 15 1 -0.05 0.60 0.17 -0.03 -0.06 0.00 -0.28 -0.33 0.08 16 1 0.05 -0.60 0.17 -0.03 -0.06 -0.00 -0.28 -0.33 -0.08 17 1 -0.00 -0.00 0.28 -0.01 0.05 -0.00 -0.12 0.70 0.00 22 23 24 A" A" A' Frequencies -- 1094.9554 1152.3229 1206.2163 Red. masses -- 1.3695 1.2398 1.1242 Frc consts -- 0.9674 0.9699 0.9637 IR Inten -- 2.4373 9.5152 8.3120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 -0.00 0.02 0.00 0.01 0.00 2 6 -0.00 -0.00 0.03 0.00 0.00 -0.02 -0.00 -0.02 0.00 3 6 -0.00 -0.04 -0.01 0.00 0.06 0.01 0.00 0.04 -0.04 4 6 0.00 0.01 -0.07 -0.00 -0.07 -0.01 -0.00 -0.04 -0.02 5 6 0.00 0.00 0.08 0.00 -0.00 0.02 -0.00 0.02 0.00 6 6 -0.00 -0.01 -0.07 0.00 0.07 -0.01 -0.00 -0.04 0.02 7 6 0.00 0.04 -0.01 -0.00 -0.06 0.01 0.00 0.04 0.04 8 1 -0.01 0.28 0.12 0.00 -0.35 -0.15 -0.00 0.44 0.26 9 1 0.02 -0.05 -0.06 -0.01 0.47 -0.23 0.01 -0.42 0.24 10 7 -0.00 -0.00 0.08 0.00 0.00 0.05 0.00 -0.01 0.00 11 1 0.12 0.56 -0.16 0.05 0.24 -0.06 -0.01 -0.03 0.00 12 1 -0.12 -0.56 -0.16 -0.05 -0.24 -0.06 -0.01 -0.03 -0.00 13 1 -0.02 0.05 -0.06 0.01 -0.47 -0.23 0.01 -0.42 -0.24 14 1 0.01 -0.28 0.12 -0.00 0.35 -0.15 -0.00 0.44 -0.26 15 1 -0.02 0.18 0.05 0.01 -0.06 -0.01 -0.01 0.01 0.01 16 1 0.02 -0.18 0.05 -0.01 0.06 -0.01 -0.01 0.01 -0.01 17 1 -0.00 0.00 0.09 -0.00 0.00 -0.03 0.00 0.01 0.00 25 26 27 A' A' A" Frequencies -- 1230.4606 1290.9374 1327.2571 Red. masses -- 3.5253 3.2849 3.9870 Frc consts -- 3.1447 3.2254 4.1381 IR Inten -- 0.1092 79.8431 5.9521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.16 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.08 2 6 0.01 0.39 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.33 3 6 -0.00 0.08 0.01 0.00 -0.08 -0.08 0.00 0.12 -0.11 4 6 -0.00 -0.11 0.08 0.00 0.08 0.03 -0.00 -0.16 -0.11 5 6 0.00 -0.04 -0.00 -0.01 0.36 0.00 -0.00 0.00 0.17 6 6 -0.00 -0.11 -0.08 0.00 0.08 -0.03 0.00 0.16 -0.11 7 6 -0.00 0.08 -0.01 0.00 -0.08 0.08 -0.00 -0.12 -0.11 8 1 0.01 -0.26 -0.22 -0.00 -0.40 -0.09 -0.00 -0.20 -0.15 9 1 0.01 -0.40 0.07 -0.00 -0.30 0.20 0.00 -0.35 0.17 10 7 -0.00 0.03 0.00 0.01 -0.18 -0.00 0.00 -0.00 -0.03 11 1 0.02 0.04 0.01 -0.05 -0.31 0.03 -0.06 -0.23 0.07 12 1 0.02 0.04 -0.01 -0.05 -0.31 -0.03 0.06 0.23 0.07 13 1 0.01 -0.40 -0.07 -0.00 -0.30 -0.20 -0.00 0.35 0.17 14 1 0.01 -0.26 0.22 -0.00 -0.40 0.09 0.00 0.20 -0.15 15 1 0.00 -0.27 -0.05 0.00 -0.04 -0.02 -0.08 0.20 0.07 16 1 0.00 -0.27 0.05 0.00 -0.04 0.02 0.08 -0.20 0.07 17 1 0.02 -0.23 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.27 28 29 30 A" A' A" Frequencies -- 1359.2851 1416.6274 1460.7116 Red. masses -- 1.4335 1.2424 2.1559 Frc consts -- 1.5605 1.4691 2.7103 IR Inten -- 0.5243 0.0075 0.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 -0.01 -0.14 -0.00 -0.00 0.00 -0.07 2 6 -0.00 0.00 -0.04 -0.00 0.02 0.00 -0.00 0.00 0.12 3 6 0.00 0.09 -0.04 0.00 -0.00 -0.00 -0.00 -0.11 -0.05 4 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.15 0.01 5 6 0.00 -0.00 0.12 0.00 0.00 -0.00 0.00 0.00 0.10 6 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.15 0.01 7 6 -0.00 -0.09 -0.04 0.00 -0.00 0.00 0.00 0.11 -0.05 8 1 0.00 0.48 0.27 0.00 -0.02 -0.00 -0.00 -0.12 -0.19 9 1 -0.00 0.32 -0.17 -0.00 -0.02 0.01 -0.00 0.32 -0.27 10 7 -0.00 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 11 1 -0.05 -0.21 0.05 0.00 -0.00 0.00 -0.03 -0.18 0.04 12 1 0.05 0.21 0.05 0.00 -0.00 -0.00 0.03 0.18 0.04 13 1 0.00 -0.32 -0.17 -0.00 -0.02 -0.01 0.00 -0.32 -0.27 14 1 -0.00 -0.48 0.27 0.00 -0.02 0.00 0.00 0.12 -0.19 15 1 0.03 -0.03 -0.01 0.19 0.49 0.16 -0.25 -0.09 0.05 16 1 -0.03 0.03 -0.01 0.19 0.49 -0.16 0.25 0.09 0.05 17 1 0.00 0.00 -0.06 -0.24 0.55 0.00 -0.00 0.00 0.47 31 32 33 A' A" A' Frequencies -- 1489.0326 1500.7086 1552.1730 Red. masses -- 1.0468 1.1884 2.5682 Frc consts -- 1.3675 1.5769 3.6456 IR Inten -- 6.3620 8.6778 101.5647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.00 0.00 -0.00 -0.04 0.00 -0.03 -0.00 2 6 -0.02 -0.01 -0.00 0.00 -0.00 -0.05 0.00 0.17 0.00 3 6 0.00 -0.00 0.00 -0.00 0.05 0.00 -0.00 -0.10 0.10 4 6 -0.00 0.00 -0.00 -0.00 -0.04 0.02 0.00 -0.10 -0.10 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.00 0.18 -0.00 6 6 -0.00 0.00 0.00 0.00 0.04 0.02 0.00 -0.10 0.10 7 6 0.00 -0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.10 -0.10 8 1 -0.00 0.02 0.01 -0.01 0.09 0.08 0.00 0.42 0.18 9 1 -0.00 0.01 0.00 0.00 -0.05 0.08 -0.00 0.42 -0.18 10 7 0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.04 0.00 11 1 -0.00 0.00 -0.00 0.02 0.08 -0.02 -0.02 -0.09 0.02 12 1 -0.00 0.00 0.00 -0.02 -0.08 -0.02 -0.02 -0.09 -0.02 13 1 -0.00 0.01 -0.00 -0.00 0.05 0.08 -0.00 0.42 0.18 14 1 -0.00 0.02 -0.01 0.01 -0.09 0.08 0.00 0.42 -0.18 15 1 0.47 -0.24 -0.40 -0.37 -0.32 0.04 -0.01 -0.03 0.01 16 1 0.47 -0.24 0.40 0.37 0.32 0.04 -0.01 -0.03 -0.01 17 1 -0.14 0.32 0.00 0.00 -0.00 0.66 0.00 -0.04 0.00 34 35 36 A" A' A' Frequencies -- 1618.3660 1651.3788 1663.2303 Red. masses -- 5.5314 1.6830 2.1389 Frc consts -- 8.5357 2.7042 3.4862 IR Inten -- 2.9068 6.0639 108.3185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.01 0.00 2 6 -0.00 0.00 -0.30 0.00 0.08 -0.00 -0.00 -0.09 -0.00 3 6 -0.00 -0.10 0.19 -0.00 -0.11 0.03 0.00 0.13 -0.04 4 6 0.00 -0.07 -0.20 -0.00 0.10 0.03 -0.00 -0.13 -0.03 5 6 0.00 0.00 0.37 0.02 -0.06 0.00 0.01 0.12 0.00 6 6 -0.00 0.07 -0.20 -0.00 0.10 -0.03 -0.00 -0.13 0.03 7 6 0.00 0.10 0.19 -0.00 -0.11 -0.03 0.00 0.13 0.04 8 1 -0.00 -0.30 -0.03 0.00 0.11 0.09 -0.00 -0.13 -0.11 9 1 0.00 -0.26 -0.03 0.00 -0.11 0.09 0.00 0.11 -0.11 10 7 -0.00 0.00 -0.06 0.01 -0.07 0.00 0.02 -0.09 -0.00 11 1 -0.06 -0.26 0.06 -0.19 0.51 -0.37 -0.21 0.46 -0.37 12 1 0.06 0.26 0.06 -0.19 0.51 0.37 -0.21 0.46 0.37 13 1 -0.00 0.26 -0.03 0.00 -0.11 -0.09 0.00 0.11 0.11 14 1 0.00 0.30 -0.03 0.00 0.11 -0.09 -0.00 -0.13 0.11 15 1 -0.10 -0.20 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 16 1 0.10 0.20 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 17 1 0.00 -0.00 0.15 0.01 -0.03 0.00 -0.01 0.03 -0.00 37 38 39 A' A' A" Frequencies -- 3013.9617 3064.2841 3091.4920 Red. masses -- 1.0424 1.0924 1.1019 Frc consts -- 5.5792 6.0433 6.2048 IR Inten -- 45.0377 21.4406 17.5171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.00 -0.09 0.02 -0.00 0.00 -0.00 -0.09 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.02 9 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 14 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.02 15 1 -0.19 0.14 -0.33 0.25 -0.21 0.48 0.33 -0.26 0.56 16 1 -0.19 0.14 0.33 0.25 -0.21 -0.48 -0.33 0.26 0.56 17 1 0.77 0.27 -0.00 0.52 0.19 -0.00 -0.00 -0.00 -0.02 40 41 42 A' A" A" Frequencies -- 3144.8114 3145.1756 3160.4450 Red. masses -- 1.0864 1.0865 1.0934 Frc consts -- 6.3306 6.3327 6.4346 IR Inten -- 29.4141 0.0520 39.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.02 -0.04 -0.00 0.02 0.04 0.00 -0.02 -0.04 4 6 -0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 0.02 -0.04 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.02 -0.04 -0.00 -0.02 -0.04 -0.00 -0.02 -0.04 7 6 0.00 -0.02 0.04 0.00 -0.02 0.04 -0.00 0.02 -0.04 8 1 -0.00 0.23 -0.42 -0.00 0.24 -0.43 0.00 -0.25 0.44 9 1 0.01 0.25 0.45 0.01 0.25 0.44 0.01 0.24 0.42 10 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.01 0.25 -0.45 -0.01 -0.25 0.44 -0.01 -0.24 0.42 14 1 -0.00 0.23 0.42 0.00 -0.24 -0.43 -0.00 0.25 0.44 15 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 16 1 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 17 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 43 44 45 A' A' A" Frequencies -- 3163.6416 3551.3770 3644.1364 Red. masses -- 1.0940 1.0476 1.0979 Frc consts -- 6.4511 7.7846 8.5902 IR Inten -- 0.2383 13.5836 14.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.02 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.02 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.02 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.25 0.45 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.01 0.24 0.42 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 0.00 -0.00 0.03 -0.05 0.00 0.00 -0.00 -0.08 11 1 -0.00 0.00 -0.00 -0.23 0.30 0.59 -0.25 0.31 0.58 12 1 -0.00 0.00 0.00 -0.23 0.30 -0.59 0.25 -0.31 0.58 13 1 0.01 0.24 -0.42 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 -0.25 -0.45 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 107.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.874995 1242.571365 1557.541753 X 0.006469 0.000000 0.999979 Y 0.999979 0.000000 -0.006469 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26417 0.06971 0.05561 Rotational constants (GHZ): 5.50436 1.45242 1.15871 Zero-point vibrational energy 377298.8 (Joules/Mol) 90.17657 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.67 200.01 384.08 431.76 460.18 (Kelvin) 590.07 604.86 675.41 729.63 895.27 951.93 1032.64 1082.32 1179.89 1186.17 1225.29 1347.15 1374.32 1441.62 1486.23 1530.97 1575.40 1657.94 1735.48 1770.36 1857.37 1909.63 1955.71 2038.21 2101.64 2142.39 2159.18 2233.23 2328.47 2375.97 2393.02 4336.42 4408.82 4447.97 4524.68 4525.21 4547.18 4551.77 5109.64 5243.10 Zero-point correction= 0.143706 (Hartree/Particle) Thermal correction to Energy= 0.151467 Thermal correction to Enthalpy= 0.152411 Thermal correction to Gibbs Free Energy= 0.110412 Sum of electronic and zero-point Energies= -326.878814 Sum of electronic and thermal Energies= -326.871052 Sum of electronic and thermal Enthalpies= -326.870108 Sum of electronic and thermal Free Energies= -326.912107 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.047 29.314 88.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.922 Rotational 0.889 2.981 27.942 Vibrational 93.270 23.353 20.531 Vibration 1 0.593 1.987 7.493 Vibration 2 0.615 1.914 2.817 Vibration 3 0.672 1.734 1.616 Vibration 4 0.693 1.674 1.416 Vibration 5 0.706 1.636 1.311 Vibration 6 0.774 1.448 0.926 Vibration 7 0.783 1.426 0.891 Vibration 8 0.827 1.318 0.739 Vibration 9 0.862 1.234 0.641 Q Log10(Q) Ln(Q) Total Bot 0.163633D-50 -50.786128 -116.939381 Total V=0 0.205951D+16 15.313764 35.261244 Vib (Bot) 0.131770D-63 -63.880185 -147.089562 Vib (Bot) 1 0.159654D+02 1.203181 2.770427 Vib (Bot) 2 0.146312D+01 0.165281 0.380573 Vib (Bot) 3 0.725082D+00 -0.139613 -0.321471 Vib (Bot) 4 0.633698D+00 -0.198118 -0.456183 Vib (Bot) 5 0.587798D+00 -0.230772 -0.531373 Vib (Bot) 6 0.431358D+00 -0.365163 -0.840818 Vib (Bot) 7 0.417544D+00 -0.379297 -0.873364 Vib (Bot) 8 0.359485D+00 -0.444319 -1.023082 Vib (Bot) 9 0.322040D+00 -0.492090 -1.133080 Vib (V=0) 0.165847D+03 2.219707 5.111063 Vib (V=0) 1 0.164733D+02 1.216780 2.801739 Vib (V=0) 2 0.204620D+01 0.310948 0.715983 Vib (V=0) 3 0.138076D+01 0.140119 0.322636 Vib (V=0) 4 0.130720D+01 0.116342 0.267888 Vib (V=0) 5 0.127169D+01 0.104381 0.240347 Vib (V=0) 6 0.116036D+01 0.064591 0.148726 Vib (V=0) 7 0.115142D+01 0.061232 0.140993 Vib (V=0) 8 0.111582D+01 0.047593 0.109586 Vib (V=0) 9 0.109473D+01 0.039309 0.090512 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.435489D+08 7.638977 17.589394 Rotational 0.285155D+06 5.455080 12.560787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000831 -0.000075604 0.000031475 2 6 -0.000000066 0.000006049 0.000021835 3 6 -0.000000238 0.000002329 -0.000037159 4 6 0.000035617 -0.000016201 0.000021104 5 6 -0.000000264 0.000024037 0.000054988 6 6 -0.000035252 -0.000016979 0.000021104 7 6 0.000000186 0.000002333 -0.000037159 8 1 0.000010166 0.000001611 0.000008477 9 1 0.000020291 0.000005932 -0.000005777 10 7 -0.000000859 0.000078218 -0.000146930 11 1 0.000023365 -0.000043378 0.000052901 12 1 -0.000022407 -0.000043881 0.000052901 13 1 -0.000020416 0.000005485 -0.000005777 14 1 -0.000010199 0.000001388 0.000008477 15 1 0.000020370 0.000053270 -0.000020454 16 1 -0.000021535 0.000052810 -0.000020454 17 1 0.000000411 -0.000037419 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146930 RMS 0.000035910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077158 RMS 0.000017628 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 --- 0.00003 0.00383 0.01479 0.01592 0.01672 Eigenvalues --- 0.01849 0.01925 0.02159 0.02347 0.02585 Eigenvalues --- 0.02701 0.02754 0.05730 0.05885 0.11287 Eigenvalues --- 0.11531 0.11942 0.12034 0.12746 0.13401 Eigenvalues --- 0.13872 0.14655 0.14734 0.17935 0.18833 Eigenvalues --- 0.19408 0.19810 0.21468 0.30160 0.30650 Eigenvalues --- 0.32536 0.33317 0.34127 0.34814 0.35195 Eigenvalues --- 0.35239 0.35353 0.37026 0.40599 0.43480 Eigenvalues --- 0.45356 0.46086 0.46330 0.46397 0.50458 Angle between quadratic step and forces= 45.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021857 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.37D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85084 0.00001 0.00000 0.00003 0.00003 2.85087 R2 2.06363 0.00002 0.00000 0.00007 0.00007 2.06370 R3 2.06363 0.00002 0.00000 0.00007 0.00007 2.06370 R4 2.06944 0.00003 0.00000 0.00006 0.00006 2.06950 R5 2.63744 -0.00001 0.00000 -0.00002 -0.00002 2.63741 R6 2.63744 -0.00001 0.00000 -0.00002 -0.00002 2.63741 R7 2.62418 0.00002 0.00000 0.00005 0.00005 2.62423 R8 2.05071 -0.00001 0.00000 -0.00004 -0.00004 2.05067 R9 2.64187 0.00001 0.00000 0.00002 0.00002 2.64190 R10 2.05064 -0.00002 0.00000 -0.00006 -0.00006 2.05058 R11 2.64187 0.00001 0.00000 0.00002 0.00002 2.64190 R12 2.64972 -0.00004 0.00000 -0.00004 -0.00004 2.64968 R13 2.62418 0.00002 0.00000 0.00005 0.00005 2.62423 R14 2.05064 -0.00002 0.00000 -0.00006 -0.00006 2.05058 R15 2.05071 -0.00001 0.00000 -0.00004 -0.00004 2.05067 R16 1.90873 0.00002 0.00000 0.00010 0.00010 1.90883 R17 1.90873 0.00002 0.00000 0.00010 0.00010 1.90883 A1 1.94397 0.00001 0.00000 0.00003 0.00003 1.94400 A2 1.94397 0.00001 0.00000 0.00003 0.00003 1.94400 A3 1.94612 -0.00001 0.00000 0.00008 0.00008 1.94620 A4 1.88222 -0.00005 0.00000 -0.00074 -0.00074 1.88148 A5 1.87197 0.00002 0.00000 0.00030 0.00030 1.87227 A6 1.87197 0.00002 0.00000 0.00030 0.00030 1.87227 A7 2.11888 -0.00000 0.00000 -0.00002 -0.00002 2.11887 A8 2.11888 -0.00000 0.00000 -0.00002 -0.00002 2.11887 A9 2.04522 0.00001 0.00000 0.00004 0.00004 2.04525 A10 2.12460 0.00000 0.00000 -0.00001 -0.00001 2.12459 A11 2.08440 0.00000 0.00000 0.00003 0.00003 2.08443 A12 2.07418 -0.00000 0.00000 -0.00002 -0.00002 2.07416 A13 2.10534 -0.00000 0.00000 -0.00002 -0.00002 2.10532 A14 2.09054 0.00001 0.00000 0.00005 0.00005 2.09060 A15 2.08727 -0.00000 0.00000 -0.00004 -0.00004 2.08723 A16 2.06125 -0.00000 0.00000 0.00002 0.00002 2.06127 A17 2.11020 0.00000 0.00000 -0.00001 -0.00001 2.11020 A18 2.11020 0.00000 0.00000 -0.00001 -0.00001 2.11020 A19 2.10534 -0.00000 0.00000 -0.00002 -0.00002 2.10532 A20 2.08727 -0.00000 0.00000 -0.00004 -0.00004 2.08723 A21 2.09054 0.00001 0.00000 0.00005 0.00005 2.09060 A22 2.12460 0.00000 0.00000 -0.00001 -0.00001 2.12459 A23 2.08440 0.00000 0.00000 0.00003 0.00003 2.08443 A24 2.07418 -0.00000 0.00000 -0.00002 -0.00002 2.07416 A25 2.00101 0.00004 0.00000 -0.00003 -0.00003 2.00098 A26 2.00101 0.00004 0.00000 -0.00003 -0.00003 2.00098 A27 1.94065 -0.00008 0.00000 -0.00108 -0.00108 1.93957 D1 -2.63283 0.00003 0.00000 0.00044 0.00044 -2.63240 D2 0.53073 0.00003 0.00000 0.00046 0.00046 0.53119 D3 -0.53073 -0.00003 0.00000 -0.00046 -0.00046 -0.53119 D4 2.63283 -0.00003 0.00000 -0.00044 -0.00044 2.63240 D5 1.55981 -0.00000 0.00000 -0.00001 -0.00001 1.55980 D6 -1.55981 0.00000 0.00000 0.00001 0.00001 -1.55980 D7 -3.11545 0.00000 0.00000 0.00007 0.00007 -3.11538 D8 0.02778 0.00000 0.00000 0.00008 0.00008 0.02786 D9 0.00507 0.00000 0.00000 0.00004 0.00004 0.00511 D10 -3.13490 0.00000 0.00000 0.00006 0.00006 -3.13484 D11 3.11545 -0.00000 0.00000 -0.00007 -0.00007 3.11538 D12 -0.02778 -0.00000 0.00000 -0.00008 -0.00008 -0.02786 D13 -0.00507 -0.00000 0.00000 -0.00004 -0.00004 -0.00511 D14 3.13490 -0.00000 0.00000 -0.00006 -0.00006 3.13484 D15 -0.00016 -0.00000 0.00000 -0.00006 -0.00006 -0.00022 D16 -3.13257 0.00000 0.00000 0.00014 0.00014 -3.13243 D17 3.13981 -0.00000 0.00000 -0.00007 -0.00007 3.13974 D18 0.00740 0.00000 0.00000 0.00013 0.00013 0.00752 D19 -0.00483 0.00000 0.00000 0.00007 0.00007 -0.00475 D20 -3.08756 -0.00000 0.00000 0.00001 0.00001 -3.08754 D21 3.12760 -0.00000 0.00000 -0.00013 -0.00013 3.12748 D22 0.04488 -0.00000 0.00000 -0.00019 -0.00019 0.04469 D23 0.00483 -0.00000 0.00000 -0.00007 -0.00007 0.00475 D24 -3.12760 0.00000 0.00000 0.00013 0.00013 -3.12748 D25 3.08756 0.00000 0.00000 -0.00001 -0.00001 3.08754 D26 -0.04488 0.00000 0.00000 0.00019 0.00019 -0.04469 D27 -2.73904 0.00002 0.00000 0.00086 0.00086 -2.73818 D28 -0.46307 -0.00002 0.00000 -0.00080 -0.00080 -0.46387 D29 0.46307 0.00002 0.00000 0.00080 0.00080 0.46387 D30 2.73904 -0.00002 0.00000 -0.00086 -0.00086 2.73818 D31 0.00016 0.00000 0.00000 0.00006 0.00006 0.00022 D32 -3.13981 0.00000 0.00000 0.00007 0.00007 -3.13974 D33 3.13257 -0.00000 0.00000 -0.00014 -0.00014 3.13243 D34 -0.00740 -0.00000 0.00000 -0.00013 -0.00013 -0.00752 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000807 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.304584D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5086 -DE/DX = 0.0 ! ! R2 R(1,15) 1.092 -DE/DX = 0.0 ! ! R3 R(1,16) 1.092 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3957 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3957 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.398 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.398 -DE/DX = 0.0 ! ! R12 R(5,10) 1.4022 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3887 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0852 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0852 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0101 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0101 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.3812 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3812 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.5043 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.843 -DE/DX = -0.0001 ! ! A5 A(15,1,17) 107.256 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.256 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4031 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.4031 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.1824 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7306 -DE/DX = 0.0 ! ! A11 A(2,3,14) 119.4276 -DE/DX = 0.0 ! ! A12 A(4,3,14) 118.8418 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.6271 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.7793 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.5915 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.1011 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.9057 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.9057 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6271 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.5915 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7793 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.7306 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4276 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.8418 -DE/DX = 0.0 ! ! A25 A(5,10,11) 114.6494 -DE/DX = 0.0 ! ! A26 A(5,10,12) 114.6494 -DE/DX = 0.0 ! ! A27 A(11,10,12) 111.1911 -DE/DX = -0.0001 ! ! D1 D(15,1,2,3) -150.8503 -DE/DX = 0.0 ! ! D2 D(15,1,2,7) 30.4085 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -30.4085 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 150.8503 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 89.3706 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -89.3706 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.502 -DE/DX = 0.0 ! ! D8 D(1,2,3,14) 1.5914 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.2902 -DE/DX = 0.0 ! ! D10 D(7,2,3,14) -179.6163 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.502 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.5914 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.2902 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.6163 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.009 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -179.4832 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 179.8981 -DE/DX = 0.0 ! ! D18 D(14,3,4,13) 0.4239 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.2767 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -176.9039 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.1986 -DE/DX = 0.0 ! ! D22 D(13,4,5,10) 2.5714 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.2767 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.1986 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 176.9039 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -2.5714 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) -156.9356 -DE/DX = 0.0 ! ! D28 D(4,5,10,12) -26.532 -DE/DX = 0.0 ! ! D29 D(6,5,10,11) 26.532 -DE/DX = 0.0 ! ! D30 D(6,5,10,12) 156.9356 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.009 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -179.8981 -DE/DX = 0.0 ! ! D33 D(9,6,7,2) 179.4832 -DE/DX = 0.0 ! ! D34 D(9,6,7,8) -0.4239 -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 0.523199D+00 0.132984D+01 0.443586D+01 x 0.452123D-02 0.114918D-01 0.383326D-01 y -0.411572D+00 -0.104611D+01 -0.348945D+01 z 0.322994D+00 0.820969D+00 0.273846D+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 0.929890D+02 0.137796D+02 0.153318D+02 aniso 0.591288D+02 0.876199D+01 0.974903D+01 xx 0.946801D+02 0.140301D+02 0.156106D+02 yx 0.402441D+00 0.596356D-01 0.663535D-01 yy 0.580499D+02 0.860211D+01 0.957114D+01 zx 0.936350D-02 0.138753D-02 0.154383D-02 zy -0.852368D+00 -0.126308D+00 -0.140536D+00 zz 0.126237D+03 0.187064D+02 0.208137D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00000000 6 -0.02463560 2.24260102 1.75995214 6 2.21449626 3.33311275 2.62779349 6 2.20697372 5.36090672 4.29342074 6 -0.07011078 6.38224883 5.16016735 6 -2.32420901 5.31113042 4.29342074 6 -2.28718336 3.28366055 2.62779349 1 -4.06936920 2.49668265 1.98757123 1 -4.11822476 6.08390441 4.91748278 7 -0.09343378 8.50536348 6.74536766 1 -1.67039930 8.69064819 7.80465964 1 1.47908086 8.72524611 7.80465964 1 3.98358031 6.17290499 4.91748278 1 4.01354028 2.58547565 1.98757123 1 -1.66771915 -0.02099986 -1.21525502 1 1.66777801 0.01564150 -1.21525502 1 0.01961199 -1.78529794 1.04637013 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.523199D+00 0.132984D+01 0.443586D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.523199D+00 0.132984D+01 0.443586D+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 0.929890D+02 0.137796D+02 0.153318D+02 aniso 0.591288D+02 0.876199D+01 0.974903D+01 xx 0.946851D+02 0.140309D+02 0.156115D+02 yx -0.520181D-01 -0.770828D-02 -0.857662D-02 yy 0.994197D+02 0.147325D+02 0.163921D+02 zx -0.366015D+00 -0.542378D-01 -0.603477D-01 zy 0.333186D+02 0.493731D+01 0.549350D+01 zz 0.848623D+02 0.125753D+02 0.139919D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H9N1\BESSELMAN\15-Mar -2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H9N p-toluidine Cs\\0,1\C,-0.0000000008,0.,0.\C,0.,0., 1.508600404\C,1.1912368702,0.,2.2358241431\C,1.199383186,-0.0308763072 ,3.6241130319\C,0.0006927744,-0.0630637672,4.342837754\C,-1.1984154567 ,-0.0572167914,3.6241130331\C,-1.190949396,-0.0261689779,2.2358241443\ 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IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 19 minutes 5.1 seconds. Elapsed time: 0 days 0 hours 19 minutes 9.0 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 15 08:14:55 2023.