Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114318/Gau-25689.inp" -scrdir="/scratch/webmo-13362/114318/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25690. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Apr-2017 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/5=1,11=1,14=-1,18=20,26=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; ------------------------- C4H10 eclipsed butane C2v ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53479 B2 1.56173 B3 1.53479 B4 1.09626 B5 1.09576 B6 1.09576 B7 1.09727 B8 1.09727 B9 1.09727 B10 1.09727 B11 1.09626 B12 1.09576 B13 1.09576 A1 116.80538 A2 116.80538 A3 110.1446 A4 112.07385 A5 112.07385 A6 108.965 A7 108.965 A8 108.10177 A9 108.10177 A10 110.1446 A11 112.07385 A12 112.07385 D1 0. D2 180. D3 -60.52642 D4 60.52642 D5 122.80092 D6 -122.80092 D7 123.24615 D8 -123.24615 D9 -180. D10 -60.52642 D11 60.52642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 estimate D2E/DX2 ! ! R2 R(1,12) 1.0963 estimate D2E/DX2 ! ! R3 R(1,13) 1.0958 estimate D2E/DX2 ! ! R4 R(1,14) 1.0958 estimate D2E/DX2 ! ! R5 R(2,3) 1.5617 estimate D2E/DX2 ! ! R6 R(2,10) 1.0973 estimate D2E/DX2 ! ! R7 R(2,11) 1.0973 estimate D2E/DX2 ! ! R8 R(3,4) 1.5348 estimate D2E/DX2 ! ! R9 R(3,8) 1.0973 estimate D2E/DX2 ! ! R10 R(3,9) 1.0973 estimate D2E/DX2 ! ! R11 R(4,5) 1.0963 estimate D2E/DX2 ! ! R12 R(4,6) 1.0958 estimate D2E/DX2 ! ! R13 R(4,7) 1.0958 estimate D2E/DX2 ! ! A1 A(2,1,12) 110.1446 estimate D2E/DX2 ! ! A2 A(2,1,13) 112.0739 estimate D2E/DX2 ! ! A3 A(2,1,14) 112.0739 estimate D2E/DX2 ! ! A4 A(12,1,13) 107.3761 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.3761 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.5629 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.8054 estimate D2E/DX2 ! ! A8 A(1,2,10) 108.1018 estimate D2E/DX2 ! ! A9 A(1,2,11) 108.1018 estimate D2E/DX2 ! ! A10 A(3,2,10) 108.965 estimate D2E/DX2 ! ! A11 A(3,2,11) 108.965 estimate D2E/DX2 ! ! A12 A(10,2,11) 105.2973 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.8054 estimate D2E/DX2 ! ! A14 A(2,3,8) 108.965 estimate D2E/DX2 ! ! A15 A(2,3,9) 108.965 estimate D2E/DX2 ! ! A16 A(4,3,8) 108.1018 estimate D2E/DX2 ! ! A17 A(4,3,9) 108.1018 estimate D2E/DX2 ! ! A18 A(8,3,9) 105.2973 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.1446 estimate D2E/DX2 ! ! A20 A(3,4,6) 112.0739 estimate D2E/DX2 ! ! A21 A(3,4,7) 112.0739 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.3761 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.3761 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.5629 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -56.7538 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 56.7538 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.5264 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 62.7197 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 176.2274 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.5264 estimate D2E/DX2 ! ! D8 D(14,1,2,10) -176.2274 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -62.7197 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 122.8009 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -122.8009 estimate D2E/DX2 ! ! D13 D(10,2,3,4) -122.8009 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 0.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) 114.3982 estimate D2E/DX2 ! ! D16 D(11,2,3,4) 122.8009 estimate D2E/DX2 ! ! D17 D(11,2,3,8) -114.3982 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.5264 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.5264 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 56.7538 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 176.2274 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -62.7197 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -56.7538 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 62.7197 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -176.2274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534786 3 6 0 1.393916 0.000000 2.239067 4 6 0 2.629426 0.000000 1.328528 5 1 0 3.543938 0.000000 1.933054 6 1 0 2.664509 -0.884023 0.682034 7 1 0 2.664509 0.884022 0.682034 8 1 0 1.458692 0.872255 2.901625 9 1 0 1.458692 -0.872255 2.901625 10 1 0 -0.571792 0.872255 1.875715 11 1 0 -0.571792 -0.872255 1.875715 12 1 0 -1.029197 0.000000 -0.377541 13 1 0 0.499618 0.884023 -0.411787 14 1 0 0.499618 -0.884023 -0.411787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534786 0.000000 3 C 2.637503 1.561734 0.000000 4 C 2.945992 2.637503 1.534786 0.000000 5 H 4.036855 3.566247 2.171691 1.096259 0.000000 6 H 2.888992 2.933989 2.195509 1.095756 1.766336 7 H 2.888992 2.933989 2.195509 1.095756 1.766336 8 H 3.362743 2.181023 1.097273 2.146178 2.459108 9 H 3.362743 2.181023 1.097273 2.146178 2.459108 10 H 2.146178 1.097273 2.181023 3.362743 4.207535 11 H 2.146178 1.097273 2.181023 3.362743 4.207535 12 H 1.096259 2.171691 3.566247 4.036855 5.123712 13 H 1.095756 2.195509 2.933989 2.888992 3.943053 14 H 1.095756 2.195509 2.933989 2.888992 3.943053 6 7 8 9 10 6 H 0.000000 7 H 1.768045 0.000000 8 H 3.076539 2.526009 0.000000 9 H 2.526009 3.076539 1.744510 0.000000 10 H 3.870792 3.449443 2.274941 2.866822 0.000000 11 H 3.449443 3.870792 2.866822 2.274941 1.744510 12 H 3.943053 3.943053 4.207535 4.207535 2.459108 13 H 3.001530 2.425531 3.449443 3.870792 2.526009 14 H 2.425531 3.001530 3.870792 3.449443 3.076539 11 12 13 14 11 H 0.000000 12 H 2.459108 0.000000 13 H 3.076539 1.766336 0.000000 14 H 2.526009 1.766336 1.768045 0.000000 Stoichiometry C4H10 Framework group C2V[SGV(C4H2),X(H8)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.472996 -0.648510 2 6 0 0.000000 0.780867 0.721353 3 6 0 0.000000 -0.780867 0.721353 4 6 0 0.000000 -1.472996 -0.648510 5 1 0 0.000000 -2.561856 -0.521354 6 1 0 -0.884023 -1.212765 -1.241356 7 1 0 0.884023 -1.212765 -1.241356 8 1 0 0.872255 -1.137470 1.283503 9 1 0 -0.872255 -1.137470 1.283503 10 1 0 0.872255 1.137470 1.283503 11 1 0 -0.872255 1.137470 1.283503 12 1 0 0.000000 2.561856 -0.521354 13 1 0 0.884023 1.212765 -1.241356 14 1 0 -0.884023 1.212765 -1.241356 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9793141 5.1940887 3.9777533 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9145804400 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.19D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6649894. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -158.448973040 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17626 -10.17609 -10.16923 -10.16922 -0.78238 Alpha occ. eigenvalues -- -0.71353 -0.63915 -0.55587 -0.45914 -0.44255 Alpha occ. eigenvalues -- -0.40328 -0.38462 -0.37215 -0.36069 -0.32334 Alpha occ. eigenvalues -- -0.31815 -0.30484 Alpha virt. eigenvalues -- 0.08535 0.12825 0.12957 0.15137 0.15362 Alpha virt. eigenvalues -- 0.16702 0.18673 0.20031 0.20167 0.20849 Alpha virt. eigenvalues -- 0.25826 0.25956 0.31528 0.50896 0.51344 Alpha virt. eigenvalues -- 0.53071 0.59126 0.60041 0.60253 0.64694 Alpha virt. eigenvalues -- 0.65993 0.67823 0.73695 0.85419 0.86363 Alpha virt. eigenvalues -- 0.87651 0.87863 0.88138 0.88639 0.91496 Alpha virt. eigenvalues -- 0.91895 0.96735 0.97401 1.00898 1.01286 Alpha virt. eigenvalues -- 1.03192 1.35240 1.36649 1.42930 1.46110 Alpha virt. eigenvalues -- 1.65544 1.76175 1.81862 1.84560 1.92447 Alpha virt. eigenvalues -- 1.95301 1.99959 2.03850 2.08506 2.18987 Alpha virt. eigenvalues -- 2.24367 2.28834 2.31131 2.38010 2.38375 Alpha virt. eigenvalues -- 2.44207 2.53600 2.64673 2.72708 4.10275 Alpha virt. eigenvalues -- 4.27592 4.32665 4.56614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051133 0.383965 -0.042743 -0.011020 0.000293 0.001199 2 C 0.383965 4.958486 0.365126 -0.042743 0.004504 -0.004041 3 C -0.042743 0.365126 4.958486 0.383965 -0.029530 -0.034178 4 C -0.011020 -0.042743 0.383965 5.051133 0.373355 0.379391 5 H 0.000293 0.004504 -0.029530 0.373355 0.582234 -0.031966 6 H 0.001199 -0.004041 -0.034178 0.379391 -0.031966 0.577441 7 H 0.001199 -0.004041 -0.034178 0.379391 -0.031966 -0.033719 8 H 0.002709 -0.036369 0.381341 -0.040765 -0.003085 0.005284 9 H 0.002709 -0.036369 0.381341 -0.040765 -0.003085 -0.004564 10 H -0.040765 0.381341 -0.036369 0.002709 -0.000126 -0.000084 11 H -0.040765 0.381341 -0.036369 0.002709 -0.000126 0.000402 12 H 0.373355 -0.029530 0.004504 0.000293 -0.000008 -0.000040 13 H 0.379391 -0.034178 -0.004041 0.001199 -0.000040 0.000168 14 H 0.379391 -0.034178 -0.004041 0.001199 -0.000040 0.001379 7 8 9 10 11 12 1 C 0.001199 0.002709 0.002709 -0.040765 -0.040765 0.373355 2 C -0.004041 -0.036369 -0.036369 0.381341 0.381341 -0.029530 3 C -0.034178 0.381341 0.381341 -0.036369 -0.036369 0.004504 4 C 0.379391 -0.040765 -0.040765 0.002709 0.002709 0.000293 5 H -0.031966 -0.003085 -0.003085 -0.000126 -0.000126 -0.000008 6 H -0.033719 0.005284 -0.004564 -0.000084 0.000402 -0.000040 7 H 0.577441 -0.004564 0.005284 0.000402 -0.000084 -0.000040 8 H -0.004564 0.608729 -0.039999 -0.011391 0.004356 -0.000126 9 H 0.005284 -0.039999 0.608729 0.004356 -0.011391 -0.000126 10 H 0.000402 -0.011391 0.004356 0.608729 -0.039999 -0.003085 11 H -0.000084 0.004356 -0.011391 -0.039999 0.608729 -0.003085 12 H -0.000040 -0.000126 -0.000126 -0.003085 -0.003085 0.582234 13 H 0.001379 0.000402 -0.000084 -0.004564 0.005284 -0.031966 14 H 0.000168 -0.000084 0.000402 0.005284 -0.004564 -0.031966 13 14 1 C 0.379391 0.379391 2 C -0.034178 -0.034178 3 C -0.004041 -0.004041 4 C 0.001199 0.001199 5 H -0.000040 -0.000040 6 H 0.000168 0.001379 7 H 0.001379 0.000168 8 H 0.000402 -0.000084 9 H -0.000084 0.000402 10 H -0.004564 0.005284 11 H 0.005284 -0.004564 12 H -0.031966 -0.031966 13 H 0.577441 -0.033719 14 H -0.033719 0.577441 Mulliken charges: 1 1 C -0.440051 2 C -0.253314 3 C -0.253314 4 C -0.440051 5 H 0.139586 6 H 0.143328 7 H 0.143328 8 H 0.133561 9 H 0.133561 10 H 0.133561 11 H 0.133561 12 H 0.139586 13 H 0.143328 14 H 0.143328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013808 2 C 0.013808 3 C 0.013808 4 C -0.013808 Electronic spatial extent (au): = 378.1150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0718 Tot= 0.0718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.6693 YY= -28.3184 ZZ= -28.4877 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4892 YY= -0.1600 ZZ= -0.3292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3720 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0048 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9472 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.6613 YYYY= -307.2852 ZZZZ= -152.1982 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.6378 XXZZ= -31.6086 YYZZ= -79.9784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.319145804400D+02 E-N=-6.292078508676D+02 KE= 1.567878946239D+02 Symmetry A1 KE= 7.534330076362D+01 Symmetry A2 KE= 4.175861660911D+00 Symmetry B1 KE= 3.684794369985D+00 Symmetry B2 KE= 7.358393782938D+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 -0.000012227 0.000000000 -0.000007456 2 6 0.000028316 0.000000000 0.000007562 3 6 -0.000022886 0.000000000 -0.000018308 4 6 0.000013256 0.000000000 0.000005419 5 1 -0.000002163 0.000000000 -0.000003242 6 1 -0.000007255 -0.000061588 0.000006310 7 1 -0.000007255 0.000061588 0.000006310 8 1 -0.000003020 0.000109135 -0.000006416 9 1 -0.000003020 -0.000109135 -0.000006416 10 1 0.000006956 0.000109135 -0.000001375 11 1 0.000006956 -0.000109135 -0.000001375 12 1 0.000003893 0.000000000 -0.000000182 13 1 -0.000000776 0.000061588 0.000009584 14 1 -0.000000776 -0.000061588 0.000009584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109135 RMS 0.000039504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082702 RMS 0.000030549 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00306 0.00306 0.03051 0.03051 Eigenvalues --- 0.04655 0.04655 0.05285 0.05285 0.05518 Eigenvalues --- 0.05518 0.09019 0.09019 0.12694 0.12694 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21951 0.21951 0.26677 0.28986 Eigenvalues --- 0.28986 0.33986 0.33986 0.33986 0.33986 Eigenvalues --- 0.34099 0.34099 0.34156 0.34156 0.34156 Eigenvalues --- 0.34156 Eigenvectors required to have negative eigenvalues: D12 D18 D15 D11 D17 1 0.33333 0.33333 0.33333 0.33333 0.33333 D14 D10 D16 D13 D19 1 0.33333 0.33333 0.33333 0.33333 0.00000 RFO step: Lambda0=2.300010000D-03 Lambda=-4.11473322D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025589 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.01D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90032 -0.00001 0.00000 -0.00004 -0.00004 2.90028 R2 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07162 R3 2.07068 0.00005 0.00000 0.00013 0.00013 2.07081 R4 2.07068 0.00005 0.00000 0.00013 0.00013 2.07081 R5 2.95125 -0.00004 0.00000 -0.00014 -0.00014 2.95111 R6 2.07355 0.00008 0.00000 0.00024 0.00024 2.07379 R7 2.07355 0.00008 0.00000 0.00024 0.00024 2.07379 R8 2.90032 -0.00001 0.00000 -0.00004 -0.00004 2.90028 R9 2.07355 0.00008 0.00000 0.00024 0.00024 2.07379 R10 2.07355 0.00008 0.00000 0.00024 0.00024 2.07379 R11 2.07163 0.00000 0.00000 -0.00001 -0.00001 2.07162 R12 2.07068 0.00005 0.00000 0.00013 0.00013 2.07081 R13 2.07068 0.00005 0.00000 0.00013 0.00013 2.07081 A1 1.92239 0.00001 0.00000 -0.00002 -0.00002 1.92236 A2 1.95606 -0.00003 0.00000 -0.00016 -0.00016 1.95590 A3 1.95606 -0.00003 0.00000 -0.00016 -0.00016 1.95590 A4 1.87407 0.00000 0.00000 -0.00004 -0.00004 1.87403 A5 1.87407 0.00000 0.00000 -0.00004 -0.00004 1.87403 A6 1.87733 0.00005 0.00000 0.00043 0.00043 1.87776 A7 2.03864 0.00002 0.00000 -0.00005 -0.00005 2.03859 A8 1.88673 -0.00001 0.00000 -0.00014 -0.00014 1.88660 A9 1.88673 -0.00001 0.00000 -0.00014 -0.00014 1.88660 A10 1.90180 -0.00002 0.00000 -0.00017 -0.00017 1.90163 A11 1.90180 -0.00002 0.00000 -0.00017 -0.00017 1.90163 A12 1.83778 0.00004 0.00000 0.00076 0.00076 1.83854 A13 2.03864 0.00002 0.00000 -0.00005 -0.00005 2.03859 A14 1.90180 -0.00002 0.00000 -0.00017 -0.00017 1.90163 A15 1.90180 -0.00002 0.00000 -0.00017 -0.00017 1.90163 A16 1.88673 -0.00001 0.00000 -0.00014 -0.00014 1.88660 A17 1.88673 -0.00001 0.00000 -0.00014 -0.00014 1.88660 A18 1.83778 0.00004 0.00000 0.00076 0.00076 1.83854 A19 1.92239 0.00001 0.00000 -0.00002 -0.00002 1.92236 A20 1.95606 -0.00003 0.00000 -0.00016 -0.00016 1.95590 A21 1.95606 -0.00003 0.00000 -0.00016 -0.00016 1.95590 A22 1.87407 0.00000 0.00000 -0.00004 -0.00004 1.87403 A23 1.87407 0.00000 0.00000 -0.00004 -0.00004 1.87403 A24 1.87733 0.00005 0.00000 0.00043 0.00043 1.87776 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99054 -0.00002 0.00000 -0.00037 -0.00037 -0.99092 D3 0.99054 0.00002 0.00000 0.00037 0.00037 0.99092 D4 -1.05639 -0.00001 0.00000 -0.00017 -0.00017 -1.05655 D5 1.09467 -0.00003 0.00000 -0.00054 -0.00054 1.09413 D6 3.07575 0.00001 0.00000 0.00021 0.00021 3.07596 D7 1.05639 0.00001 0.00000 0.00017 0.00017 1.05655 D8 -3.07575 -0.00001 0.00000 -0.00021 -0.00021 -3.07596 D9 -1.09467 0.00003 0.00000 0.00054 0.00054 -1.09413 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.14328 -0.00002 0.00000 -0.00036 -0.00036 2.14292 D12 -2.14328 0.00002 0.00000 0.00036 0.00036 -2.14292 D13 -2.14328 0.00002 0.00000 0.00036 0.00036 -2.14292 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.99662 0.00003 0.00000 0.00072 0.00072 1.99734 D16 2.14328 -0.00002 0.00000 -0.00036 -0.00036 2.14292 D17 -1.99662 -0.00003 0.00000 -0.00072 -0.00072 -1.99734 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05639 -0.00001 0.00000 -0.00017 -0.00017 -1.05655 D21 1.05639 0.00001 0.00000 0.00017 0.00017 1.05655 D22 0.99054 0.00002 0.00000 0.00037 0.00037 0.99092 D23 3.07575 0.00001 0.00000 0.00021 0.00021 3.07596 D24 -1.09467 0.00003 0.00000 0.00054 0.00054 -1.09413 D25 -0.99054 -0.00002 0.00000 -0.00037 -0.00037 -0.99092 D26 1.09467 -0.00003 0.00000 -0.00054 -0.00054 1.09413 D27 -3.07575 -0.00001 0.00000 -0.00021 -0.00021 -3.07596 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.057367D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5617 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0973 -DE/DX = 0.0001 ! ! R7 R(2,11) 1.0973 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0001 ! ! R10 R(3,9) 1.0973 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.1446 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.0739 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.0739 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3761 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3761 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8054 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.1018 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.1018 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.965 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.965 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.2973 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8054 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.965 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.965 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.1018 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.1018 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.2973 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1446 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0739 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0739 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3761 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3761 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5629 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.7538 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 56.7538 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.5264 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.7197 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 176.2274 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.5264 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -176.2274 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.7197 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 122.8009 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -122.8009 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -122.8009 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 114.3982 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 122.8009 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -114.3982 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.5264 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.5264 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 56.7538 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 176.2274 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.7197 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -56.7538 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 62.7197 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -176.2274 -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 1.534786 3 6 0 1.393916 0.000000 2.239067 4 6 0 2.629426 0.000000 1.328528 5 1 0 3.543938 0.000000 1.933054 6 1 0 2.664509 -0.884023 0.682034 7 1 0 2.664509 0.884022 0.682034 8 1 0 1.458692 0.872255 2.901625 9 1 0 1.458692 -0.872255 2.901625 10 1 0 -0.571792 0.872255 1.875715 11 1 0 -0.571792 -0.872255 1.875715 12 1 0 -1.029197 0.000000 -0.377541 13 1 0 0.499618 0.884023 -0.411787 14 1 0 0.499618 -0.884023 -0.411787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534786 0.000000 3 C 2.637503 1.561734 0.000000 4 C 2.945992 2.637503 1.534786 0.000000 5 H 4.036855 3.566247 2.171691 1.096259 0.000000 6 H 2.888992 2.933989 2.195509 1.095756 1.766336 7 H 2.888992 2.933989 2.195509 1.095756 1.766336 8 H 3.362743 2.181023 1.097273 2.146178 2.459108 9 H 3.362743 2.181023 1.097273 2.146178 2.459108 10 H 2.146178 1.097273 2.181023 3.362743 4.207535 11 H 2.146178 1.097273 2.181023 3.362743 4.207535 12 H 1.096259 2.171691 3.566247 4.036855 5.123712 13 H 1.095756 2.195509 2.933989 2.888992 3.943053 14 H 1.095756 2.195509 2.933989 2.888992 3.943053 6 7 8 9 10 6 H 0.000000 7 H 1.768045 0.000000 8 H 3.076539 2.526009 0.000000 9 H 2.526009 3.076539 1.744510 0.000000 10 H 3.870792 3.449443 2.274941 2.866822 0.000000 11 H 3.449443 3.870792 2.866822 2.274941 1.744510 12 H 3.943053 3.943053 4.207535 4.207535 2.459108 13 H 3.001530 2.425531 3.449443 3.870792 2.526009 14 H 2.425531 3.001530 3.870792 3.449443 3.076539 11 12 13 14 11 H 0.000000 12 H 2.459108 0.000000 13 H 3.076539 1.766336 0.000000 14 H 2.526009 1.766336 1.768045 0.000000 Stoichiometry C4H10 Framework group C2V[SGV(C4H2),X(H8)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.472996 -0.648510 2 6 0 0.000000 0.780867 0.721353 3 6 0 0.000000 -0.780867 0.721353 4 6 0 0.000000 -1.472996 -0.648510 5 1 0 0.000000 -2.561856 -0.521354 6 1 0 -0.884023 -1.212765 -1.241356 7 1 0 0.884023 -1.212765 -1.241356 8 1 0 0.872255 -1.137470 1.283503 9 1 0 -0.872255 -1.137470 1.283503 10 1 0 0.872255 1.137470 1.283503 11 1 0 -0.872255 1.137470 1.283503 12 1 0 0.000000 2.561856 -0.521354 13 1 0 0.884023 1.212765 -1.241356 14 1 0 -0.884023 1.212765 -1.241356 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9793141 5.1940887 3.9777533 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53478572 B2=1.56173399 B3=1.53478572 B4=1.09625944 B5=1.09575646 B6=1.09575646 B7=1.09727283 B8=1.09727283 B9=1.09727283 B10=1.09727283 B11=1.09625944 B12=1.09575646 B13=1.09575646 A1=116.8053786 A2=116.8053786 A3=110.1446029 A4=112.07385459 A5=112.07385459 A6=108.9650021 A7=108.9650021 A8=108.10177054 A9=108.10177054 A10=110.1446029 A11=112.07385459 A12=112.07385459 D1=0. D2=180. D3=-60.52642263 D4=60.52642263 D5=122.80092341 D6=-122.80092341 D7=123.24615467 D8=-123.24615467 D9=180. D10=-60.52642263 D11=60.52642263 1\1\GINC-COMPUTE-0-15\FTS\RB3LYP\6-31G(d)\C4H10\BESSELMAN\26-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C4H10 eclipsed butane C2v\\0,1\C,0.,-0.0000000021,0.\C,0.,0.0000 000068,1.534785719\C,1.3939155039,-0.0000000061,2.2390673555\C,2.62942 59835,-0.0000000263,1.3285284722\H,3.5439384481,-0.0000000339,1.933054 4856\H,2.6645093606,-0.8840225534,0.6820336603\H,2.6645093821,0.884022 4924,0.68203365\H,1.4586915471,0.8722551903,2.9016249767\H,1.458691525 9,-0.8722551964,2.9016249868\H,-0.5717918533,0.872255209,1.8757147488\ H,-0.5717918745,-0.8722551777,1.8757147589\H,-1.0291973424,0.000000008 2,-0.3775414935\H,0.4996178552,0.8840225123,-0.4117868457\H,0.49961783 38,-0.8840225334,-0.4117868355\\Version=EM64L-G09RevD.01\State=1-A1\HF =-158.448973\RMSD=6.540e-09\RMSF=3.950e-05\Dipole=-0.0127418,0.,0.0252 186\Quadrupole=-0.1445166,0.363676,-0.2191594,0.,0.0506414,0.\PG=C02V [SGV(C4H2),X(H8)]\\@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:36:51 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/114318/Gau-25690.chk" ------------------------- C4H10 eclipsed butane C2v ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-0.0000000031,0. C,0,0.,0.0000000058,1.534785719 C,0,1.3939155039,-0.0000000071,2.2390673555 C,0,2.6294259835,-0.0000000273,1.3285284722 H,0,3.5439384481,-0.0000000349,1.9330544856 H,0,2.6645093606,-0.8840225543,0.6820336602 H,0,2.6645093821,0.8840224914,0.68203365 H,0,1.4586915471,0.8722551894,2.9016249767 H,0,1.4586915259,-0.8722551974,2.9016249868 H,0,-0.5717918533,0.8722552081,1.8757147488 H,0,-0.5717918745,-0.8722551787,1.8757147589 H,0,-1.0291973424,0.0000000072,-0.3775414935 H,0,0.4996178552,0.8840225114,-0.4117868457 H,0,0.4996178338,-0.8840225344,-0.4117868355 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0963 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5617 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0973 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0973 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5348 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0973 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0973 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0958 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 110.1446 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 112.0739 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 112.0739 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.3761 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.3761 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.5629 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.8054 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.1018 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 108.1018 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 108.965 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 108.965 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 105.2973 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.8054 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.965 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 108.965 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.1018 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 108.1018 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.2973 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.1446 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 112.0739 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.0739 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.3761 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.3761 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.5629 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -56.7538 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 56.7538 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -60.5264 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 62.7197 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 176.2274 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 60.5264 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -176.2274 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -62.7197 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 122.8009 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -122.8009 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) -122.8009 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) 114.3982 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) 122.8009 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) -114.3982 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -60.5264 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 60.5264 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 56.7538 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 176.2274 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -62.7197 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -56.7538 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 62.7197 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -176.2274 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534786 3 6 0 1.393916 0.000000 2.239067 4 6 0 2.629426 0.000000 1.328528 5 1 0 3.543938 0.000000 1.933054 6 1 0 2.664509 -0.884023 0.682034 7 1 0 2.664509 0.884022 0.682034 8 1 0 1.458692 0.872255 2.901625 9 1 0 1.458692 -0.872255 2.901625 10 1 0 -0.571792 0.872255 1.875715 11 1 0 -0.571792 -0.872255 1.875715 12 1 0 -1.029197 0.000000 -0.377541 13 1 0 0.499618 0.884023 -0.411787 14 1 0 0.499618 -0.884023 -0.411787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534786 0.000000 3 C 2.637503 1.561734 0.000000 4 C 2.945992 2.637503 1.534786 0.000000 5 H 4.036855 3.566247 2.171691 1.096259 0.000000 6 H 2.888992 2.933989 2.195509 1.095756 1.766336 7 H 2.888992 2.933989 2.195509 1.095756 1.766336 8 H 3.362743 2.181023 1.097273 2.146178 2.459108 9 H 3.362743 2.181023 1.097273 2.146178 2.459108 10 H 2.146178 1.097273 2.181023 3.362743 4.207535 11 H 2.146178 1.097273 2.181023 3.362743 4.207535 12 H 1.096259 2.171691 3.566247 4.036855 5.123712 13 H 1.095756 2.195509 2.933989 2.888992 3.943053 14 H 1.095756 2.195509 2.933989 2.888992 3.943053 6 7 8 9 10 6 H 0.000000 7 H 1.768045 0.000000 8 H 3.076539 2.526009 0.000000 9 H 2.526009 3.076539 1.744510 0.000000 10 H 3.870792 3.449443 2.274941 2.866822 0.000000 11 H 3.449443 3.870792 2.866822 2.274941 1.744510 12 H 3.943053 3.943053 4.207535 4.207535 2.459108 13 H 3.001530 2.425531 3.449443 3.870792 2.526009 14 H 2.425531 3.001530 3.870792 3.449443 3.076539 11 12 13 14 11 H 0.000000 12 H 2.459108 0.000000 13 H 3.076539 1.766336 0.000000 14 H 2.526009 1.766336 1.768045 0.000000 Stoichiometry C4H10 Framework group C2V[SGV(C4H2),X(H8)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.472996 -0.648510 2 6 0 0.000000 0.780867 0.721353 3 6 0 0.000000 -0.780867 0.721353 4 6 0 0.000000 -1.472996 -0.648510 5 1 0 0.000000 -2.561856 -0.521354 6 1 0 -0.884023 -1.212765 -1.241356 7 1 0 0.884023 -1.212765 -1.241356 8 1 0 0.872255 -1.137470 1.283503 9 1 0 -0.872255 -1.137470 1.283503 10 1 0 0.872255 1.137470 1.283503 11 1 0 -0.872255 1.137470 1.283503 12 1 0 0.000000 2.561856 -0.521354 13 1 0 0.884023 1.212765 -1.241356 14 1 0 -0.884023 1.212765 -1.241356 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9793141 5.1940887 3.9777533 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9145804400 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 80 RedAO= T EigKep= 4.19D-03 NBF= 28 12 12 28 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 28 12 12 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/114318/Gau-25690.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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6649894. 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) = -158.448973040 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=6615232. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 5.95D-15 5.56D-09 XBig12= 2.46D+01 2.41D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.95D-15 5.56D-09 XBig12= 8.86D-01 2.01D-01. 18 vectors produced by pass 2 Test12= 5.95D-15 5.56D-09 XBig12= 9.39D-03 1.86D-02. 18 vectors produced by pass 3 Test12= 5.95D-15 5.56D-09 XBig12= 4.99D-05 1.47D-03. 18 vectors produced by pass 4 Test12= 5.95D-15 5.56D-09 XBig12= 1.18D-07 5.51D-05. 14 vectors produced by pass 5 Test12= 5.95D-15 5.56D-09 XBig12= 1.00D-10 2.23D-06. 3 vectors produced by pass 6 Test12= 5.95D-15 5.56D-09 XBig12= 1.26D-13 6.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 107 with 18 vectors. Isotropic polarizability for W= 0.000000 43.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17626 -10.17609 -10.16923 -10.16922 -0.78238 Alpha occ. eigenvalues -- -0.71353 -0.63915 -0.55587 -0.45914 -0.44255 Alpha occ. eigenvalues -- -0.40328 -0.38462 -0.37215 -0.36069 -0.32334 Alpha occ. eigenvalues -- -0.31815 -0.30484 Alpha virt. eigenvalues -- 0.08535 0.12825 0.12957 0.15137 0.15362 Alpha virt. eigenvalues -- 0.16702 0.18673 0.20031 0.20167 0.20849 Alpha virt. eigenvalues -- 0.25826 0.25956 0.31528 0.50896 0.51344 Alpha virt. eigenvalues -- 0.53071 0.59126 0.60041 0.60253 0.64694 Alpha virt. eigenvalues -- 0.65993 0.67823 0.73695 0.85419 0.86363 Alpha virt. eigenvalues -- 0.87651 0.87863 0.88138 0.88639 0.91496 Alpha virt. eigenvalues -- 0.91895 0.96735 0.97401 1.00898 1.01286 Alpha virt. eigenvalues -- 1.03192 1.35240 1.36649 1.42930 1.46110 Alpha virt. eigenvalues -- 1.65544 1.76175 1.81862 1.84560 1.92447 Alpha virt. eigenvalues -- 1.95301 1.99959 2.03850 2.08506 2.18987 Alpha virt. eigenvalues -- 2.24367 2.28834 2.31131 2.38010 2.38375 Alpha virt. eigenvalues -- 2.44207 2.53600 2.64673 2.72708 4.10275 Alpha virt. eigenvalues -- 4.27592 4.32665 4.56614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051133 0.383965 -0.042743 -0.011020 0.000293 0.001199 2 C 0.383965 4.958485 0.365126 -0.042743 0.004504 -0.004041 3 C -0.042743 0.365126 4.958485 0.383965 -0.029530 -0.034178 4 C -0.011020 -0.042743 0.383965 5.051133 0.373355 0.379391 5 H 0.000293 0.004504 -0.029530 0.373355 0.582234 -0.031966 6 H 0.001199 -0.004041 -0.034178 0.379391 -0.031966 0.577441 7 H 0.001199 -0.004041 -0.034178 0.379391 -0.031966 -0.033719 8 H 0.002709 -0.036369 0.381341 -0.040765 -0.003085 0.005284 9 H 0.002709 -0.036369 0.381341 -0.040765 -0.003085 -0.004564 10 H -0.040765 0.381341 -0.036369 0.002709 -0.000126 -0.000084 11 H -0.040765 0.381341 -0.036369 0.002709 -0.000126 0.000402 12 H 0.373355 -0.029530 0.004504 0.000293 -0.000008 -0.000040 13 H 0.379391 -0.034178 -0.004041 0.001199 -0.000040 0.000168 14 H 0.379391 -0.034178 -0.004041 0.001199 -0.000040 0.001379 7 8 9 10 11 12 1 C 0.001199 0.002709 0.002709 -0.040765 -0.040765 0.373355 2 C -0.004041 -0.036369 -0.036369 0.381341 0.381341 -0.029530 3 C -0.034178 0.381341 0.381341 -0.036369 -0.036369 0.004504 4 C 0.379391 -0.040765 -0.040765 0.002709 0.002709 0.000293 5 H -0.031966 -0.003085 -0.003085 -0.000126 -0.000126 -0.000008 6 H -0.033719 0.005284 -0.004564 -0.000084 0.000402 -0.000040 7 H 0.577441 -0.004564 0.005284 0.000402 -0.000084 -0.000040 8 H -0.004564 0.608729 -0.039999 -0.011391 0.004356 -0.000126 9 H 0.005284 -0.039999 0.608729 0.004356 -0.011391 -0.000126 10 H 0.000402 -0.011391 0.004356 0.608729 -0.039999 -0.003085 11 H -0.000084 0.004356 -0.011391 -0.039999 0.608729 -0.003085 12 H -0.000040 -0.000126 -0.000126 -0.003085 -0.003085 0.582234 13 H 0.001379 0.000402 -0.000084 -0.004564 0.005284 -0.031966 14 H 0.000168 -0.000084 0.000402 0.005284 -0.004564 -0.031966 13 14 1 C 0.379391 0.379391 2 C -0.034178 -0.034178 3 C -0.004041 -0.004041 4 C 0.001199 0.001199 5 H -0.000040 -0.000040 6 H 0.000168 0.001379 7 H 0.001379 0.000168 8 H 0.000402 -0.000084 9 H -0.000084 0.000402 10 H -0.004564 0.005284 11 H 0.005284 -0.004564 12 H -0.031966 -0.031966 13 H 0.577441 -0.033719 14 H -0.033719 0.577441 Mulliken charges: 1 1 C -0.440051 2 C -0.253313 3 C -0.253313 4 C -0.440051 5 H 0.139586 6 H 0.143328 7 H 0.143328 8 H 0.133561 9 H 0.133561 10 H 0.133561 11 H 0.133561 12 H 0.139586 13 H 0.143328 14 H 0.143328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013808 2 C 0.013808 3 C 0.013808 4 C -0.013808 APT charges: 1 1 C 0.074039 2 C 0.141743 3 C 0.141743 4 C 0.074039 5 H -0.034601 6 H -0.026174 7 H -0.026174 8 H -0.064417 9 H -0.064417 10 H -0.064417 11 H -0.064417 12 H -0.034601 13 H -0.026174 14 H -0.026174 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012909 2 C 0.012909 3 C 0.012909 4 C -0.012909 Electronic spatial extent (au): = 378.1150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0718 Tot= 0.0718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.6693 YY= -28.3184 ZZ= -28.4877 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4892 YY= -0.1600 ZZ= -0.3292 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3720 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0048 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9472 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.6613 YYYY= -307.2852 ZZZZ= -152.1982 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.6378 XXZZ= -31.6086 YYZZ= -79.9784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.319145804400D+02 E-N=-6.292078489387D+02 KE= 1.567878940606D+02 Symmetry A1 KE= 7.534330055254D+01 Symmetry A2 KE= 4.175861552895D+00 Symmetry B1 KE= 3.684794283448D+00 Symmetry B2 KE= 7.358393767174D+01 Exact polarizability: 39.873 0.000 47.066 0.000 0.000 42.641 Approx polarizability: 56.335 0.000 55.982 0.000 0.000 54.643 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 --- -184.5839 -21.2841 -12.9802 0.0005 0.0006 0.0006 Low frequencies --- 20.1278 256.4300 281.7032 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7631498 0.8353160 0.4134585 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 A2 A2 B1 Frequencies -- -184.5544 256.4075 281.7027 Red. masses -- 1.5044 1.0844 1.0290 Frc consts -- 0.0302 0.0420 0.0481 IR Inten -- 0.0000 0.0000 0.0176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 2 6 0.12 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 3 6 -0.12 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 4 6 0.09 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 -0.39 0.00 0.00 0.44 0.00 0.00 6 1 0.22 0.07 -0.16 0.19 0.31 -0.13 -0.17 -0.32 0.14 7 1 0.22 -0.07 0.16 0.19 -0.31 0.13 -0.17 0.32 -0.14 8 1 -0.31 -0.12 0.22 0.12 0.05 -0.06 -0.02 0.02 0.01 9 1 -0.31 0.12 -0.22 0.12 -0.05 0.06 -0.02 -0.02 -0.01 10 1 0.31 -0.12 -0.22 -0.12 0.05 0.06 -0.02 -0.02 0.01 11 1 0.31 0.12 0.22 -0.12 -0.05 -0.06 -0.02 0.02 -0.01 12 1 0.02 0.00 0.00 0.39 0.00 0.00 0.44 0.00 0.00 13 1 -0.22 -0.07 -0.16 -0.19 -0.31 -0.13 -0.17 -0.32 -0.14 14 1 -0.22 0.07 0.16 -0.19 0.31 0.13 -0.17 0.32 0.14 4 5 6 A1 B2 B1 Frequencies -- 282.6607 480.1060 739.5874 Red. masses -- 2.5985 2.3983 1.0809 Frc consts -- 0.1223 0.3257 0.3484 IR Inten -- 0.0562 0.9651 4.7481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.05 0.00 -0.10 0.09 0.01 0.00 0.00 2 6 0.00 0.01 -0.07 0.00 0.15 0.15 0.06 0.00 0.00 3 6 0.00 -0.01 -0.07 0.00 0.15 -0.15 0.06 0.00 0.00 4 6 0.00 -0.25 0.05 0.00 -0.10 -0.09 0.01 0.00 0.00 5 1 0.00 -0.23 0.29 0.00 -0.06 0.29 -0.10 0.00 0.00 6 1 0.00 -0.38 0.00 -0.01 -0.33 -0.18 -0.11 0.07 0.21 7 1 0.00 -0.38 0.00 0.01 -0.33 -0.18 -0.11 -0.07 -0.21 8 1 -0.01 0.05 -0.03 -0.01 0.09 -0.16 -0.22 -0.18 0.32 9 1 0.01 0.05 -0.03 0.01 0.09 -0.16 -0.22 0.18 -0.32 10 1 -0.01 -0.05 -0.03 0.01 0.09 0.16 -0.22 0.18 0.32 11 1 0.01 -0.05 -0.03 -0.01 0.09 0.16 -0.22 -0.18 -0.32 12 1 0.00 0.23 0.29 0.00 -0.06 -0.29 -0.10 0.00 0.00 13 1 0.00 0.38 0.00 -0.01 -0.33 0.18 -0.11 0.07 -0.21 14 1 0.00 0.38 0.00 0.01 -0.33 0.18 -0.11 -0.07 0.21 7 8 9 A2 A1 B2 Frequencies -- 787.0814 804.7412 965.8373 Red. masses -- 1.1502 2.7438 1.9051 Frc consts -- 0.4198 1.0469 1.0470 IR Inten -- 0.0000 0.4853 2.5301 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.12 -0.10 0.00 0.11 -0.11 2 6 0.07 0.00 0.00 0.00 0.19 0.13 0.00 -0.07 0.10 3 6 -0.07 0.00 0.00 0.00 -0.19 0.13 0.00 -0.07 -0.10 4 6 -0.03 0.00 0.00 0.00 -0.12 -0.10 0.00 0.11 0.11 5 1 0.15 0.00 0.00 0.00 -0.17 -0.52 0.00 0.15 0.47 6 1 0.14 -0.13 -0.30 0.02 0.12 -0.03 -0.03 -0.10 0.07 7 1 0.14 0.13 0.30 -0.02 0.12 -0.03 0.03 -0.10 0.07 8 1 0.12 0.00 -0.30 0.01 -0.17 0.12 0.00 -0.23 -0.20 9 1 0.12 0.00 0.30 -0.01 -0.17 0.12 0.00 -0.23 -0.20 10 1 -0.12 0.00 0.30 0.01 0.17 0.12 0.00 -0.23 0.20 11 1 -0.12 0.00 -0.30 -0.01 0.17 0.12 0.00 -0.23 0.20 12 1 -0.15 0.00 0.00 0.00 0.17 -0.52 0.00 0.15 -0.47 13 1 -0.14 0.13 -0.30 -0.02 -0.12 -0.03 -0.03 -0.10 -0.07 14 1 -0.14 -0.13 0.30 0.02 -0.12 -0.03 0.03 -0.10 -0.07 10 11 12 B1 A1 A1 Frequencies -- 1021.4363 1028.3864 1120.1358 Red. masses -- 1.1698 1.6749 2.2989 Frc consts -- 0.7191 1.0436 1.6995 IR Inten -- 0.7642 0.4330 0.0287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.04 0.12 0.00 -0.07 0.08 2 6 0.05 0.00 0.00 0.00 0.02 -0.12 0.00 0.20 -0.08 3 6 0.05 0.00 0.00 0.00 -0.02 -0.12 0.00 -0.20 -0.08 4 6 -0.07 0.00 0.00 0.00 -0.04 0.12 0.00 0.07 0.08 5 1 0.16 0.00 0.00 0.00 -0.09 -0.38 0.00 0.10 0.29 6 1 0.09 -0.13 -0.29 0.04 0.30 0.21 -0.03 -0.07 0.07 7 1 0.09 0.13 0.29 -0.04 0.30 0.21 0.03 -0.07 0.07 8 1 -0.07 -0.35 -0.02 0.00 0.16 -0.01 0.02 -0.35 -0.20 9 1 -0.07 0.35 0.02 0.00 0.16 -0.01 -0.02 -0.35 -0.20 10 1 -0.07 0.35 -0.02 0.00 -0.16 -0.01 0.02 0.35 -0.20 11 1 -0.07 -0.35 0.02 0.00 -0.16 -0.01 -0.02 0.35 -0.20 12 1 0.16 0.00 0.00 0.00 0.09 -0.38 0.00 -0.10 0.29 13 1 0.09 -0.13 0.29 -0.04 -0.30 0.21 0.03 0.07 0.07 14 1 0.09 0.13 -0.29 0.04 -0.30 0.21 -0.03 0.07 0.07 13 14 15 B2 A2 A2 Frequencies -- 1142.3790 1198.9168 1331.2788 Red. masses -- 1.9685 1.7251 1.0674 Frc consts -- 1.5136 1.4610 1.1146 IR Inten -- 4.8776 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.11 -0.09 0.00 0.00 0.05 0.00 0.00 2 6 0.00 -0.03 -0.16 0.15 0.00 0.00 0.02 0.00 0.00 3 6 0.00 -0.03 0.16 -0.15 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.08 -0.11 0.09 0.00 0.00 -0.05 0.00 0.00 5 1 0.00 0.13 0.37 -0.18 0.00 0.00 0.05 0.00 0.00 6 1 -0.05 -0.30 -0.20 -0.08 0.09 0.29 0.02 -0.04 -0.13 7 1 0.05 -0.30 -0.20 -0.08 -0.09 -0.29 0.02 0.04 0.13 8 1 0.02 -0.04 0.12 0.08 0.25 -0.21 0.01 0.42 0.23 9 1 -0.02 -0.04 0.12 0.08 -0.25 0.21 0.01 -0.42 -0.23 10 1 -0.02 -0.04 -0.12 -0.08 0.25 0.21 -0.01 0.42 -0.23 11 1 0.02 -0.04 -0.12 -0.08 -0.25 -0.21 -0.01 -0.42 0.23 12 1 0.00 0.13 -0.37 0.18 0.00 0.00 -0.05 0.00 0.00 13 1 -0.05 -0.30 0.20 0.08 -0.09 0.29 -0.02 0.04 -0.13 14 1 0.05 -0.30 0.20 0.08 0.09 -0.29 -0.02 -0.04 0.13 16 17 18 B1 A1 B2 Frequencies -- 1334.7417 1382.5146 1388.3308 Red. masses -- 1.1935 1.3607 1.3470 Frc consts -- 1.2527 1.5324 1.5297 IR Inten -- 0.0192 0.2148 7.8021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 -0.05 -0.02 0.00 -0.01 -0.03 2 6 0.06 0.00 0.00 0.00 0.11 -0.03 0.00 0.09 -0.08 3 6 0.06 0.00 0.00 0.00 -0.11 -0.03 0.00 0.09 0.08 4 6 -0.07 0.00 0.00 0.00 0.05 -0.02 0.00 -0.01 0.03 5 1 0.12 0.00 0.00 0.00 0.06 0.11 0.00 -0.05 -0.22 6 1 0.05 -0.04 -0.19 -0.06 -0.13 -0.01 0.08 -0.04 -0.11 7 1 0.05 0.04 0.19 0.06 -0.13 -0.01 -0.08 -0.04 -0.11 8 1 0.00 0.33 0.30 0.00 0.37 0.28 0.01 -0.38 -0.23 9 1 0.00 -0.33 -0.30 0.00 0.37 0.28 -0.01 -0.38 -0.23 10 1 0.00 -0.33 0.30 0.00 -0.37 0.28 -0.01 -0.38 0.23 11 1 0.00 0.33 -0.30 0.00 -0.37 0.28 0.01 -0.38 0.23 12 1 0.12 0.00 0.00 0.00 -0.06 0.11 0.00 -0.05 0.22 13 1 0.05 -0.04 0.19 0.06 0.13 -0.01 0.08 -0.04 0.11 14 1 0.05 0.04 -0.19 -0.06 0.13 -0.01 -0.08 -0.04 0.11 19 20 21 B2 A1 B2 Frequencies -- 1440.5448 1448.1107 1514.9806 Red. masses -- 1.2860 1.2150 1.0492 Frc consts -- 1.5724 1.5011 1.4188 IR Inten -- 3.6670 1.6296 1.8955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.08 0.00 -0.04 0.09 0.00 -0.01 -0.01 2 6 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 0.02 0.03 3 6 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.02 -0.03 4 6 0.00 -0.06 -0.08 0.00 0.04 0.09 0.00 -0.01 0.01 5 1 0.00 0.01 0.39 0.00 -0.03 -0.41 0.00 0.01 0.15 6 1 -0.11 0.27 0.24 0.14 -0.25 -0.28 0.15 0.13 -0.16 7 1 0.11 0.27 0.24 -0.14 -0.25 -0.28 -0.15 0.13 -0.16 8 1 0.01 -0.13 -0.08 0.01 0.00 -0.02 -0.26 -0.16 0.28 9 1 -0.01 -0.13 -0.08 -0.01 0.00 -0.02 0.26 -0.16 0.28 10 1 -0.01 -0.13 0.08 0.01 0.00 -0.02 0.26 -0.16 -0.28 11 1 0.01 -0.13 0.08 -0.01 0.00 -0.02 -0.26 -0.16 -0.28 12 1 0.00 0.01 -0.39 0.00 0.03 -0.41 0.00 0.01 -0.15 13 1 -0.11 0.27 -0.24 -0.14 0.25 -0.28 0.15 0.13 0.16 14 1 0.11 0.27 -0.24 0.14 0.25 -0.28 -0.15 0.13 0.16 22 23 24 A2 B2 A1 Frequencies -- 1522.5992 1531.4861 1537.9832 Red. masses -- 1.0437 1.0666 1.0525 Frc consts -- 1.4255 1.4739 1.4668 IR Inten -- 0.0000 5.5216 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.02 2 6 -0.01 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.04 3 6 0.01 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.04 4 6 0.04 0.00 0.00 0.00 0.03 -0.02 0.00 0.02 -0.02 5 1 -0.51 0.00 0.00 0.00 -0.01 -0.21 0.00 -0.01 -0.19 6 1 -0.04 -0.34 -0.07 -0.24 -0.19 0.25 -0.20 -0.17 0.21 7 1 -0.04 0.34 0.07 0.24 -0.19 0.25 0.20 -0.17 0.21 8 1 0.00 0.00 0.03 -0.17 -0.14 0.16 0.21 0.12 -0.24 9 1 0.00 0.00 -0.03 0.17 -0.14 0.16 -0.21 0.12 -0.24 10 1 0.00 0.00 -0.03 0.17 -0.14 -0.16 0.21 -0.12 -0.24 11 1 0.00 0.00 0.03 -0.17 -0.14 -0.16 -0.21 -0.12 -0.24 12 1 0.51 0.00 0.00 0.00 -0.01 0.21 0.00 0.01 -0.19 13 1 0.04 0.34 -0.07 -0.24 -0.19 -0.25 0.20 0.17 0.21 14 1 0.04 -0.34 0.07 0.24 -0.19 -0.25 -0.20 0.17 0.21 25 26 27 B1 A1 B2 Frequencies -- 1543.3577 1551.7005 3033.2217 Red. masses -- 1.0394 1.0808 1.0608 Frc consts -- 1.4588 1.5333 5.7503 IR Inten -- 11.9832 0.9010 23.5742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.01 2 6 -0.01 0.00 0.00 0.00 0.04 0.04 0.00 -0.03 -0.04 3 6 -0.01 0.00 0.00 0.00 -0.04 0.04 0.00 -0.03 0.04 4 6 -0.04 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 5 1 0.50 0.00 0.00 0.00 0.01 0.21 0.00 -0.03 0.01 6 1 0.04 0.34 0.07 0.19 0.17 -0.19 0.05 -0.01 0.03 7 1 0.04 -0.34 -0.07 -0.19 0.17 -0.19 -0.05 -0.01 0.03 8 1 0.00 -0.02 -0.03 0.23 0.18 -0.20 -0.40 0.15 -0.24 9 1 0.00 0.02 0.03 -0.23 0.18 -0.20 0.40 0.15 -0.24 10 1 0.00 0.02 -0.03 0.23 -0.18 -0.20 0.40 0.15 0.24 11 1 0.00 -0.02 0.03 -0.23 -0.18 -0.20 -0.40 0.15 0.24 12 1 0.50 0.00 0.00 0.00 -0.01 0.21 0.00 -0.03 -0.01 13 1 0.04 0.34 -0.07 -0.19 -0.17 -0.19 0.05 -0.01 -0.03 14 1 0.04 -0.34 0.07 0.19 -0.17 -0.19 -0.05 -0.01 -0.03 28 29 30 B2 A1 A1 Frequencies -- 3046.3018 3048.8685 3053.9023 Red. masses -- 1.0354 1.0564 1.0411 Frc consts -- 5.6612 5.7857 5.7205 IR Inten -- 11.4677 83.2017 4.7619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.02 -0.01 0.00 -0.02 0.03 2 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.01 -0.02 4 6 0.00 -0.02 -0.03 0.00 -0.02 -0.01 0.00 0.02 0.03 5 1 0.00 0.40 -0.06 0.00 0.25 -0.04 0.00 -0.36 0.05 6 1 0.33 -0.10 0.21 0.11 -0.04 0.07 -0.30 0.09 -0.19 7 1 -0.33 -0.10 0.21 -0.11 -0.04 0.07 0.30 0.09 -0.19 8 1 0.03 -0.01 0.01 0.36 -0.14 0.22 0.17 -0.07 0.11 9 1 -0.03 -0.01 0.01 -0.36 -0.14 0.22 -0.17 -0.07 0.11 10 1 -0.03 -0.01 -0.01 0.36 0.14 0.22 0.17 0.07 0.11 11 1 0.03 -0.01 -0.01 -0.36 0.14 0.22 -0.17 0.07 0.11 12 1 0.00 0.40 0.06 0.00 -0.25 -0.04 0.00 0.36 0.05 13 1 0.33 -0.10 -0.21 -0.11 0.04 0.07 0.30 -0.09 -0.19 14 1 -0.33 -0.10 -0.21 0.11 0.04 0.07 -0.30 -0.09 -0.19 31 32 33 A2 B1 B2 Frequencies -- 3054.6031 3080.3563 3108.7619 Red. masses -- 1.1042 1.1037 1.1021 Frc consts -- 6.0704 6.1701 6.2755 IR Inten -- 0.0000 31.6231 73.5434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.06 0.03 2 6 0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.06 -0.03 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.57 0.07 6 1 -0.09 0.03 -0.06 0.12 -0.04 0.08 0.23 -0.06 0.15 7 1 -0.09 -0.03 0.06 0.12 0.04 -0.08 -0.23 -0.06 0.15 8 1 0.39 -0.16 0.25 -0.38 0.15 -0.25 0.04 -0.02 0.03 9 1 0.39 0.16 -0.25 -0.38 -0.15 0.25 -0.04 -0.02 0.03 10 1 -0.39 -0.16 -0.25 -0.38 -0.15 -0.25 -0.04 -0.02 -0.03 11 1 -0.39 0.16 0.25 -0.38 0.15 0.25 0.04 -0.02 -0.03 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.57 -0.07 13 1 0.09 -0.03 -0.06 0.12 -0.04 -0.08 0.23 -0.06 -0.15 14 1 0.09 0.03 0.06 0.12 0.04 0.08 -0.23 -0.06 -0.15 34 35 36 A2 A1 B1 Frequencies -- 3112.4546 3113.9958 3124.9091 Red. masses -- 1.1030 1.1008 1.1028 Frc consts -- 6.2953 6.2894 6.3448 IR Inten -- 0.0000 25.7497 101.0650 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.06 0.03 0.06 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 4 6 -0.06 0.00 0.00 0.00 -0.06 0.03 0.06 0.00 0.00 5 1 -0.02 0.00 0.00 0.00 0.54 -0.07 0.01 0.00 0.00 6 1 0.39 -0.12 0.26 -0.25 0.07 -0.16 -0.38 0.12 -0.26 7 1 0.39 0.12 -0.26 0.25 0.07 -0.16 -0.38 -0.12 0.26 8 1 0.09 -0.03 0.06 -0.05 0.02 -0.03 -0.12 0.05 -0.08 9 1 0.09 0.03 -0.06 0.05 0.02 -0.03 -0.12 -0.05 0.08 10 1 -0.09 -0.03 -0.06 -0.05 -0.02 -0.03 -0.12 -0.05 -0.08 11 1 -0.09 0.03 0.06 0.05 -0.02 -0.03 -0.12 0.05 0.08 12 1 0.02 0.00 0.00 0.00 -0.54 -0.07 0.01 0.00 0.00 13 1 -0.39 0.12 0.26 0.25 -0.07 -0.16 -0.38 0.12 0.26 14 1 -0.39 -0.12 -0.26 -0.25 -0.07 -0.16 -0.38 -0.12 -0.26 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 Molecular mass: 58.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 150.65480 347.46061 453.70868 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.57492 0.24928 0.19090 Rotational constants (GHZ): 11.97931 5.19409 3.97775 1 imaginary frequencies ignored. Zero-point vibrational energy 349395.6 (Joules/Mol) 83.50755 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 368.91 405.31 406.69 690.76 1064.10 (Kelvin) 1132.43 1157.84 1389.62 1469.62 1479.62 1611.62 1643.63 1724.97 1915.41 1920.39 1989.13 1997.50 2072.62 2083.51 2179.72 2190.68 2203.46 2212.81 2220.54 2232.55 4364.12 4382.94 4386.64 4393.88 4394.89 4431.94 4472.81 4478.12 4480.34 4496.04 Zero-point correction= 0.133078 (Hartree/Particle) Thermal correction to Energy= 0.138013 Thermal correction to Enthalpy= 0.138957 Thermal correction to Gibbs Free Energy= 0.106590 Sum of electronic and zero-point Energies= -158.315895 Sum of electronic and thermal Energies= -158.310960 Sum of electronic and thermal Enthalpies= -158.310016 Sum of electronic and thermal Free Energies= -158.342384 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.605 17.394 68.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 23.300 Vibrational 84.827 11.433 6.726 Vibration 1 0.666 1.752 1.686 Vibration 2 0.681 1.708 1.523 Vibration 3 0.682 1.706 1.518 Vibration 4 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.938263D-49 -49.027675 -112.890395 Total V=0 0.152655D+13 12.183712 28.054033 Vib (Bot) 0.195524D-60 -60.708800 -139.787178 Vib (Bot) 1 0.758843D+00 -0.119848 -0.275961 Vib (Bot) 2 0.681885D+00 -0.166289 -0.382895 Vib (Bot) 3 0.679228D+00 -0.167985 -0.386799 Vib (Bot) 4 0.348322D+00 -0.458019 -1.054628 Vib (V=0) 0.318117D+01 0.502587 1.157249 Vib (V=0) 1 0.140876D+01 0.148837 0.342709 Vib (V=0) 2 0.134556D+01 0.128902 0.296808 Vib (V=0) 3 0.134342D+01 0.128210 0.295215 Vib (V=0) 4 0.110937D+01 0.045075 0.103790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240475 16.671811 Rotational 0.275835D+05 4.440649 10.224973 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012212 0.000000000 -0.000007439 2 6 0.000028338 0.000000000 0.000007593 3 6 -0.000022925 0.000000000 -0.000018308 4 6 0.000013233 0.000000000 0.000005417 5 1 -0.000002150 0.000000000 -0.000003239 6 1 -0.000007248 -0.000061585 0.000006309 7 1 -0.000007248 0.000061585 0.000006309 8 1 -0.000003015 0.000109129 -0.000006421 9 1 -0.000003015 -0.000109129 -0.000006421 10 1 0.000006957 0.000109129 -0.000001382 11 1 0.000006957 -0.000109129 -0.000001382 12 1 0.000003883 0.000000000 -0.000000191 13 1 -0.000000779 0.000061585 0.000009578 14 1 -0.000000779 -0.000061585 0.000009578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109129 RMS 0.000039502 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082695 RMS 0.000030547 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00371 0.00252 0.00371 0.03360 0.03652 Eigenvalues --- 0.03977 0.04285 0.04600 0.04799 0.04860 Eigenvalues --- 0.04877 0.07718 0.07855 0.11091 0.11974 Eigenvalues --- 0.12439 0.12650 0.13350 0.15364 0.16322 Eigenvalues --- 0.16502 0.21350 0.24368 0.28821 0.28848 Eigenvalues --- 0.32501 0.32756 0.32938 0.33519 0.33597 Eigenvalues --- 0.33621 0.33726 0.33859 0.34507 0.34638 Eigenvalues --- 0.35696 Eigenvectors required to have negative eigenvalues: D10 D12 D13 D11 D16 1 -0.35248 -0.33780 -0.33780 -0.33780 -0.33780 D15 D18 D14 D17 D23 1 -0.32312 -0.32312 -0.32312 -0.32312 -0.01044 Angle between quadratic step and forces= 46.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024061 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.64D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90032 -0.00001 0.00000 0.00004 0.00004 2.90036 R2 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 R3 2.07068 0.00005 0.00000 0.00012 0.00012 2.07080 R4 2.07068 0.00005 0.00000 0.00012 0.00012 2.07080 R5 2.95125 -0.00004 0.00000 -0.00002 -0.00002 2.95123 R6 2.07355 0.00008 0.00000 0.00022 0.00022 2.07376 R7 2.07355 0.00008 0.00000 0.00022 0.00022 2.07376 R8 2.90032 -0.00001 0.00000 0.00004 0.00004 2.90036 R9 2.07355 0.00008 0.00000 0.00022 0.00022 2.07376 R10 2.07355 0.00008 0.00000 0.00022 0.00022 2.07376 R11 2.07163 0.00000 0.00000 0.00000 0.00000 2.07163 R12 2.07068 0.00005 0.00000 0.00012 0.00012 2.07080 R13 2.07068 0.00005 0.00000 0.00012 0.00012 2.07080 A1 1.92239 0.00001 0.00000 -0.00004 -0.00004 1.92235 A2 1.95606 -0.00003 0.00000 -0.00017 -0.00017 1.95589 A3 1.95606 -0.00003 0.00000 -0.00017 -0.00017 1.95589 A4 1.87407 0.00000 0.00000 -0.00005 -0.00005 1.87402 A5 1.87407 0.00000 0.00000 -0.00005 -0.00005 1.87402 A6 1.87733 0.00005 0.00000 0.00048 0.00048 1.87781 A7 2.03864 0.00002 0.00000 -0.00002 -0.00002 2.03862 A8 1.88673 -0.00001 0.00000 -0.00015 -0.00015 1.88658 A9 1.88673 -0.00001 0.00000 -0.00015 -0.00015 1.88658 A10 1.90180 -0.00002 0.00000 -0.00018 -0.00018 1.90162 A11 1.90180 -0.00002 0.00000 -0.00018 -0.00018 1.90162 A12 1.83778 0.00004 0.00000 0.00077 0.00077 1.83856 A13 2.03864 0.00002 0.00000 -0.00002 -0.00002 2.03862 A14 1.90180 -0.00002 0.00000 -0.00018 -0.00018 1.90162 A15 1.90180 -0.00002 0.00000 -0.00018 -0.00018 1.90162 A16 1.88673 -0.00001 0.00000 -0.00015 -0.00015 1.88658 A17 1.88673 -0.00001 0.00000 -0.00015 -0.00015 1.88658 A18 1.83778 0.00004 0.00000 0.00077 0.00077 1.83856 A19 1.92239 0.00001 0.00000 -0.00004 -0.00004 1.92235 A20 1.95606 -0.00003 0.00000 -0.00017 -0.00017 1.95589 A21 1.95606 -0.00003 0.00000 -0.00017 -0.00017 1.95589 A22 1.87407 0.00000 0.00000 -0.00005 -0.00005 1.87402 A23 1.87407 0.00000 0.00000 -0.00005 -0.00005 1.87402 A24 1.87733 0.00005 0.00000 0.00048 0.00048 1.87781 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.99054 -0.00002 0.00000 -0.00038 -0.00038 -0.99092 D3 0.99054 0.00002 0.00000 0.00038 0.00038 0.99092 D4 -1.05639 -0.00001 0.00000 -0.00019 -0.00019 -1.05658 D5 1.09467 -0.00003 0.00000 -0.00057 -0.00057 1.09410 D6 3.07575 0.00001 0.00000 0.00019 0.00019 3.07593 D7 1.05639 0.00001 0.00000 0.00019 0.00019 1.05658 D8 -3.07575 -0.00001 0.00000 -0.00019 -0.00019 -3.07593 D9 -1.09467 0.00003 0.00000 0.00057 0.00057 -1.09410 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.14328 -0.00002 0.00000 -0.00036 -0.00036 2.14292 D12 -2.14328 0.00002 0.00000 0.00036 0.00036 -2.14292 D13 -2.14328 0.00002 0.00000 0.00036 0.00036 -2.14292 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 1.99662 0.00003 0.00000 0.00072 0.00072 1.99735 D16 2.14328 -0.00002 0.00000 -0.00036 -0.00036 2.14292 D17 -1.99662 -0.00003 0.00000 -0.00072 -0.00072 -1.99735 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05639 -0.00001 0.00000 -0.00019 -0.00019 -1.05658 D21 1.05639 0.00001 0.00000 0.00019 0.00019 1.05658 D22 0.99054 0.00002 0.00000 0.00038 0.00038 0.99092 D23 3.07575 0.00001 0.00000 0.00019 0.00019 3.07593 D24 -1.09467 0.00003 0.00000 0.00057 0.00057 -1.09410 D25 -0.99054 -0.00002 0.00000 -0.00038 -0.00038 -0.99092 D26 1.09467 -0.00003 0.00000 -0.00057 -0.00057 1.09410 D27 -3.07575 -0.00001 0.00000 -0.00019 -0.00019 -3.07593 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-2.036411D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5617 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0973 -DE/DX = 0.0001 ! ! R7 R(2,11) 1.0973 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0973 -DE/DX = 0.0001 ! ! R10 R(3,9) 1.0973 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.0963 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.1446 -DE/DX = 0.0 ! ! A2 A(2,1,13) 112.0739 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.0739 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3761 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.3761 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8054 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.1018 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.1018 -DE/DX = 0.0 ! ! A10 A(3,2,10) 108.965 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.965 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.2973 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.8054 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.965 -DE/DX = 0.0 ! ! A15 A(2,3,9) 108.965 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.1018 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.1018 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.2973 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.1446 -DE/DX = 0.0 ! ! A20 A(3,4,6) 112.0739 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.0739 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.3761 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.3761 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5629 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -56.7538 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 56.7538 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.5264 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 62.7197 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 176.2274 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.5264 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -176.2274 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -62.7197 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 122.8009 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -122.8009 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -122.8009 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 0.0 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 114.3982 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 122.8009 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -114.3982 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 0.0 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -60.5264 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 60.5264 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 56.7538 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 176.2274 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -62.7197 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -56.7538 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 62.7197 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:37:25 2017.