Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672875/Gau-26409.inp" -scrdir="/scratch/webmo-13362/672875/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26410. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #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; ------------------------------------ C5H12O UW-Bootcamp tert-amyl alcohol ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 C 10 B10 1 A9 2 D8 0 H 11 B11 10 A10 1 D9 0 H 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 H 10 B14 1 A13 2 D12 0 H 10 B15 1 A14 2 D13 0 O 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.54 B10 1.54 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.5 B17 1.05 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 -60. D6 60. D7 60. D8 -180. D9 -180. D10 -60. D11 60. D12 -60. D13 60. D14 -60. D15 -75. 16 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(1,17) 1.5 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.09 estimate D2E/DX2 ! ! R9 R(6,8) 1.09 estimate D2E/DX2 ! ! R10 R(6,9) 1.09 estimate D2E/DX2 ! ! R11 R(10,11) 1.54 estimate D2E/DX2 ! ! R12 R(10,15) 1.09 estimate D2E/DX2 ! ! R13 R(10,16) 1.09 estimate D2E/DX2 ! ! R14 R(11,12) 1.09 estimate D2E/DX2 ! ! R15 R(11,13) 1.09 estimate D2E/DX2 ! ! R16 R(11,14) 1.09 estimate D2E/DX2 ! ! R17 R(17,18) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,15) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,16) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,15) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,10,16) 109.4712 estimate D2E/DX2 ! ! A25 A(10,11,12) 109.4712 estimate D2E/DX2 ! ! A26 A(10,11,13) 109.4712 estimate D2E/DX2 ! ! A27 A(10,11,14) 109.4712 estimate D2E/DX2 ! ! A28 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A30 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A31 A(1,17,18) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(17,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(17,1,6,7) 60.0 estimate D2E/DX2 ! ! D17 D(17,1,6,8) 180.0 estimate D2E/DX2 ! ! D18 D(17,1,6,9) -60.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,10,15) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,10,16) 60.0 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D23 D(6,1,10,15) 180.0 estimate D2E/DX2 ! ! D24 D(6,1,10,16) -60.0 estimate D2E/DX2 ! ! D25 D(17,1,10,11) -60.0 estimate D2E/DX2 ! ! D26 D(17,1,10,15) 60.0 estimate D2E/DX2 ! ! D27 D(17,1,10,16) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,17,18) -75.0 estimate D2E/DX2 ! ! D29 D(6,1,17,18) 45.0 estimate D2E/DX2 ! ! D30 D(10,1,17,18) 165.0 estimate D2E/DX2 ! ! D31 D(1,10,11,12) -180.0 estimate D2E/DX2 ! ! D32 D(1,10,11,13) -60.0 estimate D2E/DX2 ! ! D33 D(1,10,11,14) 60.0 estimate D2E/DX2 ! ! D34 D(15,10,11,12) 60.0 estimate D2E/DX2 ! ! D35 D(15,10,11,13) 180.0 estimate D2E/DX2 ! ! D36 D(15,10,11,14) -60.0 estimate D2E/DX2 ! ! D37 D(16,10,11,12) -60.0 estimate D2E/DX2 ! ! D38 D(16,10,11,13) 60.0 estimate D2E/DX2 ! ! D39 D(16,10,11,14) 180.0 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= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 6 0 -1.451926 -0.000000 -0.513333 7 1 0 -1.451926 -0.000000 -1.603333 8 1 0 -1.965757 -0.889981 -0.150000 9 1 0 -1.965757 0.889981 -0.150000 10 6 0 0.725963 -1.257405 -0.513333 11 6 0 0.725963 -1.257405 -2.053333 12 1 0 1.239794 -2.147386 -2.416667 13 1 0 -0.301699 -1.257405 -2.416667 14 1 0 1.239794 -0.367423 -2.416667 15 1 0 1.753625 -1.257405 -0.150000 16 1 0 0.212132 -2.147386 -0.150000 17 8 0 0.707107 1.224745 -0.500000 18 1 0 0.086692 2.062591 -0.375102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 C 1.540000 2.514809 3.462461 2.740870 2.740870 7 H 2.163046 3.462461 4.294772 3.737486 3.737486 8 H 2.163046 2.740870 3.737486 3.080996 2.514809 9 H 2.163046 2.740870 3.737486 2.514809 3.080995 10 C 1.540000 2.514809 2.740870 3.462461 2.740870 11 C 2.514809 3.875582 4.162607 4.669429 4.162607 12 H 3.462461 4.669429 4.828941 5.564459 4.828941 13 H 2.740870 4.162607 4.691553 4.828941 4.340783 14 H 2.740870 4.162607 4.340783 4.828941 4.691553 15 H 2.163046 2.740870 2.514809 3.737486 3.080996 16 H 2.163046 2.740870 3.080995 3.737486 2.514809 17 O 1.500000 2.482257 2.716389 2.716389 3.426188 18 H 2.098214 2.815922 3.214183 2.631903 3.777510 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 C 2.514809 2.740870 2.740870 3.462461 0.000000 11 C 2.948875 2.554754 3.317082 3.934374 1.540000 12 H 3.934374 3.538097 4.122426 4.963762 2.163046 13 H 2.554754 1.888280 2.835819 3.538097 2.163046 14 H 3.317082 2.835819 3.960606 4.122426 2.163046 15 H 3.462461 3.737486 3.737486 4.294772 1.090000 16 H 2.740870 3.080996 2.514809 3.737486 1.090000 17 O 2.482257 2.716389 3.426188 2.716389 2.482257 18 H 2.576963 2.851347 3.602902 2.374496 3.383807 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 H 2.163046 2.488748 3.059760 2.488748 0.000000 16 H 2.163046 2.488748 2.488748 3.059760 1.779963 17 O 2.928185 3.915180 3.294293 2.548012 2.716389 18 H 3.774586 4.818873 3.916785 3.376774 3.721788 16 17 18 16 H 0.000000 17 O 3.426188 0.000000 18 H 4.217857 1.050000 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413668 -0.021065 0.019571 2 6 0 -1.672830 -0.879739 -0.201315 3 1 0 -1.678277 -1.706189 0.509354 4 1 0 -2.561544 -0.266497 -0.052244 5 1 0 -1.669894 -1.274292 -1.217395 6 6 0 -0.405972 1.146581 -0.984493 7 1 0 0.485253 1.754343 -0.828151 8 1 0 -0.403036 0.752027 -2.000573 9 1 0 -1.294686 1.759822 -0.835422 10 6 0 0.841947 -0.887480 -0.191042 11 6 0 2.101109 -0.028806 0.029844 12 1 0 2.989823 -0.642048 -0.119226 13 1 0 2.106556 0.797644 -0.680824 14 1 0 2.098173 0.365747 1.045924 15 1 0 0.836500 -1.713930 0.519627 16 1 0 0.844883 -1.282033 -1.207122 17 8 0 -0.417708 0.521899 1.417847 18 1 0 -1.115598 1.303273 1.487878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3882272 2.6157579 2.5831009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.5703848865 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.68D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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) = -273.067190681 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0053 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12521 -10.23153 -10.16629 -10.16278 -10.15855 Alpha occ. eigenvalues -- -10.14995 -0.98950 -0.80339 -0.73447 -0.69559 Alpha occ. eigenvalues -- -0.62905 -0.55649 -0.48500 -0.46924 -0.44117 Alpha occ. eigenvalues -- -0.42818 -0.41877 -0.40049 -0.38432 -0.37129 Alpha occ. eigenvalues -- -0.35193 -0.34537 -0.33338 -0.31489 -0.27434 Alpha virt. eigenvalues -- -0.00841 0.01912 0.02309 0.02943 0.03984 Alpha virt. eigenvalues -- 0.05025 0.05681 0.06186 0.06575 0.07972 Alpha virt. eigenvalues -- 0.08533 0.09457 0.09961 0.10236 0.10775 Alpha virt. eigenvalues -- 0.12098 0.13184 0.14266 0.15984 0.16758 Alpha virt. eigenvalues -- 0.17462 0.18140 0.18505 0.19473 0.19644 Alpha virt. eigenvalues -- 0.20870 0.22256 0.23366 0.23584 0.24262 Alpha virt. eigenvalues -- 0.24959 0.25400 0.26071 0.27372 0.27837 Alpha virt. eigenvalues -- 0.28104 0.30123 0.32148 0.33083 0.35018 Alpha virt. eigenvalues -- 0.37301 0.39501 0.40483 0.41791 0.42579 Alpha virt. eigenvalues -- 0.45397 0.46109 0.47576 0.50557 0.51949 Alpha virt. eigenvalues -- 0.52722 0.54592 0.55603 0.57090 0.58359 Alpha virt. eigenvalues -- 0.59504 0.59963 0.61417 0.62152 0.62939 Alpha virt. eigenvalues -- 0.64047 0.64423 0.66002 0.68908 0.70557 Alpha virt. eigenvalues -- 0.72209 0.72964 0.73624 0.73795 0.75248 Alpha virt. eigenvalues -- 0.79909 0.85574 0.88101 0.88721 0.92046 Alpha virt. eigenvalues -- 0.94234 0.95569 0.97496 0.98128 1.05302 Alpha virt. eigenvalues -- 1.07346 1.08347 1.09167 1.11536 1.13029 Alpha virt. eigenvalues -- 1.16188 1.17976 1.20407 1.21588 1.22241 Alpha virt. eigenvalues -- 1.23252 1.24644 1.26345 1.28775 1.30467 Alpha virt. eigenvalues -- 1.33828 1.35982 1.38557 1.43534 1.44423 Alpha virt. eigenvalues -- 1.45655 1.47844 1.49451 1.51936 1.53519 Alpha virt. eigenvalues -- 1.63008 1.66603 1.73595 1.74859 1.76973 Alpha virt. eigenvalues -- 1.80536 1.83246 1.84124 1.86163 1.88967 Alpha virt. eigenvalues -- 1.91193 1.95161 1.99514 2.01312 2.06275 Alpha virt. eigenvalues -- 2.07058 2.10493 2.18548 2.19209 2.23435 Alpha virt. eigenvalues -- 2.24707 2.26747 2.27625 2.28638 2.32733 Alpha virt. eigenvalues -- 2.33573 2.35856 2.35980 2.38024 2.39259 Alpha virt. eigenvalues -- 2.40176 2.40955 2.42804 2.45781 2.46169 Alpha virt. eigenvalues -- 2.50063 2.50984 2.61628 2.65486 2.66990 Alpha virt. eigenvalues -- 2.69394 2.72500 2.75355 2.76798 2.80936 Alpha virt. eigenvalues -- 2.84509 2.86595 2.87965 2.89913 2.93164 Alpha virt. eigenvalues -- 2.97654 3.10584 3.18971 3.22384 3.24642 Alpha virt. eigenvalues -- 3.25614 3.28001 3.31182 3.35708 3.36199 Alpha virt. eigenvalues -- 3.39576 3.42387 3.44562 3.50136 3.54450 Alpha virt. eigenvalues -- 3.55146 3.56938 3.58028 3.61567 3.63240 Alpha virt. eigenvalues -- 3.64862 3.67830 3.70048 3.75209 3.80844 Alpha virt. eigenvalues -- 3.84097 3.86624 3.91338 3.95440 4.10188 Alpha virt. eigenvalues -- 4.21643 4.22710 4.24926 4.26425 4.28210 Alpha virt. eigenvalues -- 4.30031 4.37122 4.44605 4.49711 4.52064 Alpha virt. eigenvalues -- 5.16603 5.36869 5.60748 6.90091 7.03128 Alpha virt. eigenvalues -- 7.08119 7.16390 7.37808 23.74929 23.94351 Alpha virt. eigenvalues -- 23.98664 24.03120 24.09479 49.99403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221811 -0.054643 -0.075181 -0.020322 0.024780 -0.033967 2 C -0.054643 5.422353 0.444177 0.402234 0.372956 0.093636 3 H -0.075181 0.444177 0.551222 -0.024918 -0.030795 0.020513 4 H -0.020322 0.402234 -0.024918 0.577369 -0.032659 -0.022785 5 H 0.024780 0.372956 -0.030795 -0.032659 0.566723 -0.014989 6 C -0.033967 0.093636 0.020513 -0.022785 -0.014989 5.364870 7 H -0.056083 0.018309 -0.000428 -0.000098 -0.000056 0.429297 8 H -0.023845 -0.014579 0.000003 0.000203 0.000675 0.423605 9 H 0.011678 -0.038786 -0.000047 0.002485 -0.000088 0.386963 10 C 0.276582 -0.038166 -0.010019 0.016489 -0.019182 -0.148747 11 C 0.058595 -0.085723 -0.002151 0.000727 0.004132 0.008826 12 H 0.009407 0.003334 -0.000025 0.000019 -0.000009 0.002809 13 H -0.025678 0.001045 0.000011 -0.000023 0.000048 -0.003394 14 H 0.015157 -0.005559 0.000006 -0.000022 0.000001 -0.009814 15 H -0.047673 -0.005730 0.003625 -0.000052 0.000345 0.019673 16 H -0.019393 -0.011771 -0.000208 -0.000078 0.000908 -0.012485 17 O 0.262194 -0.051243 -0.006382 -0.011978 0.007885 0.020836 18 H 0.044820 -0.020948 -0.000143 0.002828 -0.000166 -0.027990 7 8 9 10 11 12 1 C -0.056083 -0.023845 0.011678 0.276582 0.058595 0.009407 2 C 0.018309 -0.014579 -0.038786 -0.038166 -0.085723 0.003334 3 H -0.000428 0.000003 -0.000047 -0.010019 -0.002151 -0.000025 4 H -0.000098 0.000203 0.002485 0.016489 0.000727 0.000019 5 H -0.000056 0.000675 -0.000088 -0.019182 0.004132 -0.000009 6 C 0.429297 0.423605 0.386963 -0.148747 0.008826 0.002809 7 H 0.562638 -0.030360 -0.027189 -0.006120 -0.011599 0.000283 8 H -0.030360 0.553244 -0.029142 -0.010476 0.001074 -0.000098 9 H -0.027189 -0.029142 0.574374 0.016001 0.003597 0.000002 10 C -0.006120 -0.010476 0.016001 5.419578 -0.010931 -0.034726 11 C -0.011599 0.001074 0.003597 -0.010931 5.303529 0.394511 12 H 0.000283 -0.000098 0.000002 -0.034726 0.394511 0.579917 13 H 0.000197 0.000224 0.000522 -0.031786 0.417683 -0.028440 14 H 0.001103 -0.000074 -0.000142 -0.057110 0.447838 -0.027531 15 H -0.000189 0.000041 -0.000309 0.405590 -0.028262 -0.004583 16 H 0.000168 -0.000492 -0.000117 0.426729 -0.037373 -0.005143 17 O -0.004003 0.007380 -0.010045 -0.111439 -0.006999 0.000155 18 H -0.001342 0.000295 0.002647 0.012264 0.004521 0.000057 13 14 15 16 17 18 1 C -0.025678 0.015157 -0.047673 -0.019393 0.262194 0.044820 2 C 0.001045 -0.005559 -0.005730 -0.011771 -0.051243 -0.020948 3 H 0.000011 0.000006 0.003625 -0.000208 -0.006382 -0.000143 4 H -0.000023 -0.000022 -0.000052 -0.000078 -0.011978 0.002828 5 H 0.000048 0.000001 0.000345 0.000908 0.007885 -0.000166 6 C -0.003394 -0.009814 0.019673 -0.012485 0.020836 -0.027990 7 H 0.000197 0.001103 -0.000189 0.000168 -0.004003 -0.001342 8 H 0.000224 -0.000074 0.000041 -0.000492 0.007380 0.000295 9 H 0.000522 -0.000142 -0.000309 -0.000117 -0.010045 0.002647 10 C -0.031786 -0.057110 0.405590 0.426729 -0.111439 0.012264 11 C 0.417683 0.447838 -0.028262 -0.037373 -0.006999 0.004521 12 H -0.028440 -0.027531 -0.004583 -0.005143 0.000155 0.000057 13 H 0.602763 -0.032454 0.007650 -0.007143 -0.000419 -0.000012 14 H -0.032454 0.527952 -0.005679 0.006313 -0.007342 -0.000568 15 H 0.007650 -0.005679 0.590283 -0.038009 -0.004612 0.000220 16 H -0.007143 0.006313 -0.038009 0.588069 0.006407 -0.000331 17 O -0.000419 -0.007342 -0.004612 0.006407 8.175739 0.223697 18 H -0.000012 -0.000568 0.000220 -0.000331 0.223697 0.502814 Mulliken charges: 1 1 C 0.431761 2 C -0.430898 3 H 0.130739 4 H 0.110581 5 H 0.119493 6 C -0.496859 7 H 0.125469 8 H 0.122323 9 H 0.107598 10 C -0.094530 11 C -0.461997 12 H 0.110059 13 H 0.099208 14 H 0.147924 15 H 0.107673 16 H 0.103949 17 O -0.489830 18 H 0.257339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.431761 2 C -0.070086 6 C -0.141469 10 C 0.117091 11 C -0.104806 17 O -0.232492 Electronic spatial extent (au): = 657.7762 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8081 Y= 0.4060 Z= -1.4212 Tot= 1.6846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9655 YY= -38.7724 ZZ= -42.8459 XY= -2.3869 XZ= -1.0733 YZ= 1.0987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5625 YY= 1.7555 ZZ= -2.3180 XY= -2.3869 XZ= -1.0733 YZ= 1.0987 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3139 YYY= 4.4427 ZZZ= -0.6895 XYY= -3.1017 XXY= 3.7587 XXZ= 4.4853 XZZ= -1.4601 YZZ= 1.1208 YYZ= 5.8195 XYZ= -3.2976 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.8510 YYYY= -230.7266 ZZZZ= -209.5592 XXXY= -14.3121 XXXZ= -7.3136 YYYX= -6.7424 YYYZ= 7.2462 ZZZX= -3.5496 ZZZY= 10.5367 XXYY= -113.0931 XXZZ= -111.8332 YYZZ= -67.7231 XXYZ= 5.1126 YYXZ= -7.4608 ZZXY= -4.5037 N-N= 2.665703848865D+02 E-N=-1.168661653403D+03 KE= 2.716352160890D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.006255852 0.012030070 0.008455690 2 6 0.003233219 0.004152228 -0.011597193 3 1 -0.000057784 0.000553827 0.002342588 4 1 -0.000339625 0.000333331 0.003883061 5 1 -0.000466886 -0.000205064 0.002778213 6 6 0.010870290 0.004517353 0.000450034 7 1 -0.005227541 0.002525795 0.002463331 8 1 -0.003090973 0.000188698 -0.000384385 9 1 -0.003718394 0.000293017 0.000129572 10 6 0.001536282 0.019818086 -0.019325988 11 6 0.005918852 -0.006723038 0.007742279 12 1 -0.000312385 -0.000279376 -0.004026552 13 1 0.003989395 -0.002868789 -0.005179223 14 1 -0.000956550 -0.001031100 -0.002182346 15 1 0.001003313 -0.001626871 0.002762870 16 1 0.000077502 0.000453940 0.004180612 17 8 -0.041139856 0.022463851 0.012659513 18 1 0.034936993 -0.054595957 -0.005152077 ------------------------------------------------------------------- Cartesian Forces: Max 0.054595957 RMS 0.012357284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064822200 RMS 0.009348740 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.03840 0.04739 0.04896 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05848 Eigenvalues --- 0.05848 0.07655 0.11701 0.15972 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39877 RFO step: Lambda=-2.65331329D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12272676 RMS(Int)= 0.00480877 Iteration 2 RMS(Cart)= 0.00672278 RMS(Int)= 0.00074279 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00074268 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00074268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00259 0.00000 -0.00832 -0.00832 2.90186 R2 2.91018 0.00021 0.00000 0.00068 0.00068 2.91086 R3 2.91018 0.00433 0.00000 0.01388 0.01388 2.92406 R4 2.83459 -0.03166 0.00000 -0.09038 -0.09038 2.74421 R5 2.05980 0.00073 0.00000 0.00194 0.00194 2.06174 R6 2.05980 0.00173 0.00000 0.00461 0.00461 2.06441 R7 2.05980 0.00131 0.00000 0.00351 0.00351 2.06331 R8 2.05980 -0.00246 0.00000 -0.00657 -0.00657 2.05323 R9 2.05980 0.00117 0.00000 0.00313 0.00313 2.06293 R10 2.05980 0.00204 0.00000 0.00543 0.00543 2.06524 R11 2.91018 0.00365 0.00000 0.01170 0.01170 2.92188 R12 2.05980 0.00187 0.00000 0.00498 0.00498 2.06478 R13 2.05980 0.00099 0.00000 0.00263 0.00263 2.06244 R14 2.05980 0.00142 0.00000 0.00380 0.00380 2.06360 R15 2.05980 -0.00203 0.00000 -0.00543 -0.00543 2.05437 R16 2.05980 -0.00057 0.00000 -0.00151 -0.00151 2.05829 R17 1.98421 -0.06482 0.00000 -0.15242 -0.15242 1.83180 A1 1.91063 -0.00467 0.00000 -0.00471 -0.00584 1.90479 A2 1.91063 -0.00042 0.00000 0.00085 -0.00110 1.90954 A3 1.91063 0.00214 0.00000 -0.01570 -0.01652 1.89411 A4 1.91063 0.01097 0.00000 0.08343 0.08358 1.99422 A5 1.91063 0.00040 0.00000 0.00310 0.00444 1.91507 A6 1.91063 -0.00843 0.00000 -0.06697 -0.06735 1.84328 A7 1.91063 0.00196 0.00000 0.01044 0.01034 1.92098 A8 1.91063 0.00408 0.00000 0.02183 0.02169 1.93232 A9 1.91063 0.00242 0.00000 0.01311 0.01299 1.92363 A10 1.91063 -0.00308 0.00000 -0.01678 -0.01690 1.89373 A11 1.91063 -0.00217 0.00000 -0.01155 -0.01161 1.89902 A12 1.91063 -0.00321 0.00000 -0.01705 -0.01720 1.89343 A13 1.91063 0.00681 0.00000 0.03952 0.03913 1.94976 A14 1.91063 0.00246 0.00000 0.01372 0.01341 1.92405 A15 1.91063 0.00206 0.00000 0.00745 0.00737 1.91800 A16 1.91063 -0.00327 0.00000 -0.01039 -0.01097 1.89966 A17 1.91063 -0.00464 0.00000 -0.02600 -0.02617 1.88446 A18 1.91063 -0.00340 0.00000 -0.02429 -0.02426 1.88637 A19 1.91063 0.03123 0.00000 0.13941 0.13877 2.04940 A20 1.91063 -0.00959 0.00000 -0.04449 -0.04476 1.86587 A21 1.91063 -0.01054 0.00000 -0.03858 -0.04221 1.86843 A22 1.91063 -0.00935 0.00000 -0.03552 -0.03432 1.87632 A23 1.91063 -0.00544 0.00000 0.00426 0.00357 1.91420 A24 1.91063 0.00369 0.00000 -0.02508 -0.02715 1.88348 A25 1.91063 0.00323 0.00000 0.01460 0.01444 1.92508 A26 1.91063 0.00786 0.00000 0.04340 0.04299 1.95363 A27 1.91063 0.00179 0.00000 0.01099 0.01071 1.92134 A28 1.91063 -0.00608 0.00000 -0.03544 -0.03571 1.87492 A29 1.91063 -0.00299 0.00000 -0.01858 -0.01860 1.89203 A30 1.91063 -0.00380 0.00000 -0.01498 -0.01548 1.89516 A31 1.91063 -0.01007 0.00000 -0.05396 -0.05396 1.85667 D1 3.14159 0.00390 0.00000 0.03935 0.03892 -3.10268 D2 -1.04720 0.00384 0.00000 0.03855 0.03813 -1.00907 D3 1.04720 0.00388 0.00000 0.03907 0.03868 1.08587 D4 1.04720 -0.00642 0.00000 -0.06048 -0.06036 0.98684 D5 3.14159 -0.00649 0.00000 -0.06127 -0.06115 3.08044 D6 -1.04720 -0.00644 0.00000 -0.06075 -0.06060 -1.10780 D7 -1.04720 0.00285 0.00000 0.03064 0.03091 -1.01629 D8 1.04720 0.00278 0.00000 0.02984 0.03012 1.07732 D9 3.14159 0.00283 0.00000 0.03036 0.03067 -3.11092 D10 3.14159 -0.00237 0.00000 -0.05235 -0.05279 3.08880 D11 -1.04720 -0.00071 0.00000 -0.03248 -0.03265 -1.07985 D12 1.04720 -0.00212 0.00000 -0.04927 -0.04966 0.99754 D13 -1.04720 0.00097 0.00000 -0.00310 -0.00335 -1.05055 D14 1.04720 0.00263 0.00000 0.01677 0.01679 1.06399 D15 3.14159 0.00123 0.00000 -0.00002 -0.00021 3.14138 D16 1.04720 -0.00239 0.00000 -0.03213 -0.03177 1.01543 D17 3.14159 -0.00072 0.00000 -0.01226 -0.01163 3.12997 D18 -1.04720 -0.00213 0.00000 -0.02905 -0.02863 -1.07583 D19 3.14159 0.00341 0.00000 0.08102 0.08099 -3.06061 D20 -1.04720 0.00520 0.00000 0.09564 0.09475 -0.95245 D21 1.04720 -0.00260 0.00000 0.01406 0.01512 1.06232 D22 1.04720 0.00266 0.00000 0.03518 0.03412 1.08132 D23 -3.14159 0.00446 0.00000 0.04980 0.04788 -3.09371 D24 -1.04720 -0.00335 0.00000 -0.03179 -0.03174 -1.07894 D25 -1.04720 0.00061 0.00000 0.02130 0.02215 -1.02504 D26 1.04720 0.00240 0.00000 0.03592 0.03592 1.08311 D27 3.14159 -0.00540 0.00000 -0.04566 -0.04371 3.09788 D28 -1.30900 0.00031 0.00000 0.00048 0.00120 -1.30779 D29 0.78540 -0.00385 0.00000 -0.01300 -0.01325 0.77215 D30 2.87979 0.00468 0.00000 0.05007 0.04960 2.92940 D31 -3.14159 -0.00099 0.00000 -0.03093 -0.03188 3.10971 D32 -1.04720 -0.00165 0.00000 -0.03882 -0.03977 -1.08696 D33 1.04720 -0.00039 0.00000 -0.02385 -0.02461 1.02258 D34 1.04720 -0.00264 0.00000 -0.04007 -0.04018 1.00701 D35 3.14159 -0.00330 0.00000 -0.04795 -0.04807 3.09353 D36 -1.04720 -0.00204 0.00000 -0.03299 -0.03291 -1.08011 D37 -1.04720 0.00190 0.00000 0.00980 0.01067 -1.03653 D38 1.04720 0.00124 0.00000 0.00191 0.00279 1.04999 D39 3.14159 0.00249 0.00000 0.01688 0.01794 -3.12365 Item Value Threshold Converged? Maximum Force 0.064822 0.000450 NO RMS Force 0.009349 0.000300 NO Maximum Displacement 0.357392 0.001800 NO RMS Displacement 0.121780 0.001200 NO Predicted change in Energy=-1.512849D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066552 0.007374 -0.010883 2 6 0 0.006979 -0.003023 1.522918 3 1 0 1.048487 -0.015546 1.847636 4 1 0 -0.475212 0.884598 1.938901 5 1 0 -0.495778 -0.887723 1.918761 6 6 0 -1.542558 0.081582 -0.445176 7 1 0 -1.641049 0.144523 -1.525391 8 1 0 -2.084707 -0.797797 -0.092355 9 1 0 -2.013741 0.967157 -0.011445 10 6 0 0.700235 -1.214473 -0.570710 11 6 0 0.837958 -1.326060 -2.106707 12 1 0 1.423780 -2.208803 -2.371401 13 1 0 -0.128710 -1.418294 -2.595470 14 1 0 1.344143 -0.446248 -2.501760 15 1 0 1.708822 -1.175645 -0.152261 16 1 0 0.208800 -2.107214 -0.180009 17 8 0 0.647252 1.173959 -0.499112 18 1 0 0.075857 1.937153 -0.323973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535598 0.000000 3 H 2.167471 1.091026 0.000000 4 H 2.176736 1.092438 1.772074 0.000000 5 H 2.170015 1.091856 1.774967 1.772555 0.000000 6 C 1.540361 2.506315 3.461204 2.732742 2.761068 7 H 2.188969 3.468423 4.317006 3.729370 3.773508 8 H 2.174371 2.759696 3.767279 3.089811 2.564639 9 H 2.170882 2.716400 3.714718 2.485505 3.077416 10 C 1.547346 2.516246 2.721599 3.476481 2.781130 11 C 2.643607 3.951598 4.171162 4.793575 4.263260 12 H 3.564347 4.694519 4.769852 5.635068 4.882156 13 H 2.952369 4.356894 4.805692 5.097439 4.560102 14 H 2.898327 4.264093 4.380657 4.980027 4.808453 15 H 2.138100 2.660364 2.404466 3.658902 3.038469 16 H 2.139137 2.714463 3.031747 3.729422 2.527534 17 O 1.452172 2.425663 2.661416 2.699548 3.376857 18 H 1.960192 2.679559 3.078137 2.555806 3.651924 6 7 8 9 10 6 C 0.000000 7 H 1.086521 0.000000 8 H 1.091658 1.771551 0.000000 9 H 1.092876 1.762855 1.768233 0.000000 10 C 2.593384 2.870523 2.856282 3.526748 0.000000 11 C 3.226298 2.940412 3.588684 4.216770 1.546190 12 H 4.213712 3.955636 4.415254 5.241437 2.180526 13 H 2.978650 2.423764 3.236746 3.990100 2.197350 14 H 3.583460 3.195885 4.205453 4.413022 2.175716 15 H 3.498269 3.853565 3.812771 4.297546 1.092636 16 H 2.815741 3.209722 2.642429 3.797349 1.091394 17 O 2.447747 2.710961 3.393652 2.713202 2.390093 18 H 2.465178 2.757662 3.493085 2.324863 3.222340 11 12 13 14 15 11 C 0.000000 12 H 1.092010 0.000000 13 H 1.087127 1.756513 0.000000 14 H 1.089201 1.769162 1.767188 0.000000 15 H 2.144967 2.464395 3.066703 2.486997 0.000000 16 H 2.172143 2.507727 2.534359 3.072188 1.765971 17 O 2.978393 3.943544 3.422953 2.668581 2.601514 18 H 3.795721 4.816410 4.057163 3.468704 3.519314 16 17 18 16 H 0.000000 17 O 3.325682 0.000000 18 H 4.049112 0.969345 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429720 -0.010660 0.007021 2 6 0 -1.608966 -0.917691 -0.373420 3 1 0 -1.486352 -1.901662 0.081669 4 1 0 -2.552657 -0.490445 -0.026536 5 1 0 -1.660019 -1.035281 -1.457725 6 6 0 -0.652089 1.387719 -0.599443 7 1 0 0.133965 2.080361 -0.311531 8 1 0 -0.685931 1.325888 -1.688823 9 1 0 -1.604830 1.796040 -0.253125 10 6 0 0.896082 -0.685045 -0.419281 11 6 0 2.213505 0.021460 -0.024375 12 1 0 3.072423 -0.567431 -0.352938 13 1 0 2.299422 1.004714 -0.480089 14 1 0 2.267599 0.134402 1.057603 15 1 0 0.907310 -1.678912 0.034540 16 1 0 0.857151 -0.811091 -1.502673 17 8 0 -0.370836 0.086669 1.454731 18 1 0 -1.094263 0.675366 1.718776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4962522 2.5239968 2.4636465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 265.8993287651 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.86D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/672875/Gau-26410.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989226 -0.141031 -0.020757 -0.033339 Ang= -16.84 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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) = -273.079131343 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003449439 0.002983267 -0.001932367 2 6 0.001288180 -0.002319180 -0.003182468 3 1 -0.000112403 0.000236319 0.000577379 4 1 -0.000374385 0.000078078 0.000437227 5 1 -0.000229668 -0.000039248 0.002039878 6 6 0.007218856 -0.003132682 0.000277861 7 1 0.000252074 -0.000442440 -0.002999526 8 1 -0.001380950 0.000139162 -0.000270852 9 1 -0.000827978 0.000155871 0.000808410 10 6 -0.002540121 0.002927104 -0.006531084 11 6 -0.001654042 0.003652222 0.009643322 12 1 0.000333698 -0.000001573 0.000908902 13 1 -0.002945094 0.000145376 -0.001894167 14 1 -0.000090100 0.000473063 -0.001202859 15 1 -0.000374276 -0.001066177 0.002455098 16 1 0.001086147 -0.002461685 0.001044116 17 8 -0.008921090 0.000473295 0.001357864 18 1 0.005821712 -0.001800772 -0.001536735 ------------------------------------------------------------------- Cartesian Forces: Max 0.009643322 RMS 0.002853531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008688403 RMS 0.002261778 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.19D-02 DEPred=-1.51D-02 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1325D+00 Trust test= 7.89D-01 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00244 0.00369 Eigenvalues --- 0.03086 0.04286 0.04761 0.05387 0.05404 Eigenvalues --- 0.05534 0.05568 0.05586 0.05615 0.05859 Eigenvalues --- 0.06649 0.08977 0.12713 0.15622 0.15852 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16427 0.17162 Eigenvalues --- 0.24623 0.28283 0.28519 0.28519 0.28698 Eigenvalues --- 0.32441 0.34704 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34980 0.38223 RFO step: Lambda=-1.99482302D-03 EMin= 2.36770784D-03 Quartic linear search produced a step of -0.07261. Iteration 1 RMS(Cart)= 0.04661822 RMS(Int)= 0.00090077 Iteration 2 RMS(Cart)= 0.00107349 RMS(Int)= 0.00010696 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00010696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90186 -0.00009 0.00060 -0.00156 -0.00096 2.90090 R2 2.91086 -0.00458 -0.00005 -0.01469 -0.01474 2.89612 R3 2.92406 -0.00756 -0.00101 -0.02227 -0.02328 2.90078 R4 2.74421 -0.00253 0.00656 -0.02109 -0.01453 2.72968 R5 2.06174 0.00006 -0.00014 0.00046 0.00032 2.06206 R6 2.06441 0.00040 -0.00033 0.00175 0.00142 2.06583 R7 2.06331 0.00088 -0.00025 0.00286 0.00261 2.06591 R8 2.05323 0.00293 0.00048 0.00676 0.00724 2.06046 R9 2.06293 0.00049 -0.00023 0.00177 0.00154 2.06448 R10 2.06524 0.00080 -0.00039 0.00296 0.00257 2.06780 R11 2.92188 -0.00810 -0.00085 -0.02436 -0.02521 2.89667 R12 2.06478 0.00056 -0.00036 0.00224 0.00188 2.06666 R13 2.06244 0.00190 -0.00019 0.00543 0.00524 2.06768 R14 2.06360 -0.00004 -0.00028 0.00048 0.00020 2.06380 R15 2.05437 0.00346 0.00039 0.00832 0.00872 2.06309 R16 2.05829 0.00078 0.00011 0.00182 0.00193 2.06023 R17 1.83180 -0.00513 0.01107 -0.03523 -0.02416 1.80764 A1 1.90479 0.00292 0.00042 0.02157 0.02207 1.92686 A2 1.90954 0.00048 0.00008 0.00403 0.00447 1.91401 A3 1.89411 -0.00032 0.00120 0.01133 0.01253 1.90664 A4 1.99422 -0.00397 -0.00607 -0.02139 -0.02758 1.96664 A5 1.91507 0.00003 -0.00032 -0.00097 -0.00191 1.91316 A6 1.84328 0.00089 0.00489 -0.01422 -0.00950 1.83378 A7 1.92098 0.00042 -0.00075 0.00430 0.00351 1.92449 A8 1.93232 -0.00025 -0.00157 0.00029 -0.00127 1.93105 A9 1.92363 0.00255 -0.00094 0.01790 0.01693 1.94055 A10 1.89373 -0.00040 0.00123 -0.00749 -0.00625 1.88748 A11 1.89902 -0.00113 0.00084 -0.00508 -0.00431 1.89471 A12 1.89343 -0.00128 0.00125 -0.01063 -0.00937 1.88406 A13 1.94976 -0.00113 -0.00284 -0.00037 -0.00317 1.94658 A14 1.92405 0.00186 -0.00097 0.01216 0.01120 1.93525 A15 1.91800 0.00037 -0.00053 0.00373 0.00319 1.92119 A16 1.89966 -0.00054 0.00080 -0.00583 -0.00499 1.89467 A17 1.88446 0.00052 0.00190 -0.00006 0.00186 1.88632 A18 1.88637 -0.00112 0.00176 -0.01034 -0.00860 1.87777 A19 2.04940 -0.00869 -0.01008 -0.01375 -0.02371 2.02569 A20 1.86587 0.00145 0.00325 -0.00301 0.00041 1.86628 A21 1.86843 0.00387 0.00306 0.01007 0.01341 1.88183 A22 1.87632 0.00423 0.00249 0.02028 0.02269 1.89901 A23 1.91420 0.00167 -0.00026 0.00340 0.00321 1.91742 A24 1.88348 -0.00234 0.00197 -0.01864 -0.01656 1.86692 A25 1.92508 -0.00158 -0.00105 -0.00722 -0.00824 1.91684 A26 1.95363 0.00048 -0.00312 0.00961 0.00650 1.96013 A27 1.92134 0.00144 -0.00078 0.01006 0.00929 1.93063 A28 1.87492 0.00055 0.00259 -0.00279 -0.00017 1.87475 A29 1.89203 0.00003 0.00135 -0.00312 -0.00174 1.89029 A30 1.89516 -0.00096 0.00112 -0.00724 -0.00612 1.88903 A31 1.85667 0.00645 0.00392 0.02851 0.03243 1.88910 D1 -3.10268 -0.00106 -0.00283 0.00891 0.00611 -3.09656 D2 -1.00907 -0.00145 -0.00277 0.00255 -0.00021 -1.00928 D3 1.08587 -0.00154 -0.00281 0.00111 -0.00171 1.08416 D4 0.98684 0.00162 0.00438 0.01839 0.02275 1.00959 D5 3.08044 0.00123 0.00444 0.01203 0.01643 3.09687 D6 -1.10780 0.00113 0.00440 0.01059 0.01493 -1.09287 D7 -1.01629 0.00049 -0.00224 0.02696 0.02478 -0.99151 D8 1.07732 0.00010 -0.00219 0.02060 0.01846 1.09577 D9 -3.11092 0.00000 -0.00223 0.01916 0.01695 -3.09397 D10 3.08880 0.00054 0.00383 -0.00160 0.00234 3.09114 D11 -1.07985 0.00038 0.00237 -0.00088 0.00157 -1.07828 D12 0.99754 0.00038 0.00361 -0.00378 -0.00006 0.99748 D13 -1.05055 0.00059 0.00024 0.00499 0.00515 -1.04540 D14 1.06399 0.00043 -0.00122 0.00571 0.00438 1.06837 D15 3.14138 0.00043 0.00002 0.00281 0.00275 -3.13906 D16 1.01543 -0.00084 0.00231 -0.02775 -0.02545 0.98999 D17 3.12997 -0.00100 0.00084 -0.02703 -0.02621 3.10375 D18 -1.07583 -0.00100 0.00208 -0.02993 -0.02785 -1.10368 D19 -3.06061 -0.00042 -0.00588 -0.03495 -0.04085 -3.10146 D20 -0.95245 0.00049 -0.00688 -0.01992 -0.02669 -0.97914 D21 1.06232 0.00037 -0.00110 -0.03799 -0.03913 1.02320 D22 1.08132 -0.00178 -0.00248 -0.05103 -0.05340 1.02792 D23 -3.09371 -0.00088 -0.00348 -0.03600 -0.03924 -3.13295 D24 -1.07894 -0.00100 0.00230 -0.05407 -0.05167 -1.13061 D25 -1.02504 -0.00008 -0.00161 -0.02734 -0.02914 -1.05418 D26 1.08311 0.00082 -0.00261 -0.01231 -0.01498 1.06814 D27 3.09788 0.00070 0.00317 -0.03038 -0.02742 3.07047 D28 -1.30779 -0.00031 -0.00009 0.07969 0.07957 -1.22822 D29 0.77215 0.00306 0.00096 0.11204 0.11304 0.88519 D30 2.92940 -0.00117 -0.00360 0.07690 0.07329 3.00268 D31 3.10971 -0.00030 0.00232 -0.02060 -0.01828 3.09144 D32 -1.08696 -0.00034 0.00289 -0.02270 -0.01982 -1.10678 D33 1.02258 -0.00025 0.00179 -0.01855 -0.01675 1.00583 D34 1.00701 0.00030 0.00292 -0.02339 -0.02040 0.98661 D35 3.09353 0.00025 0.00349 -0.02549 -0.02195 3.07158 D36 -1.08011 0.00035 0.00239 -0.02134 -0.01888 -1.09899 D37 -1.03653 -0.00019 -0.00077 -0.01445 -0.01529 -1.05181 D38 1.04999 -0.00024 -0.00020 -0.01655 -0.01683 1.03316 D39 -3.12365 -0.00014 -0.00130 -0.01240 -0.01376 -3.13742 Item Value Threshold Converged? Maximum Force 0.008688 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.177592 0.001800 NO RMS Displacement 0.047045 0.001200 NO Predicted change in Energy=-1.118726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055859 0.006834 -0.004366 2 6 0 0.002828 -0.005047 1.529557 3 1 0 1.040131 0.002391 1.868167 4 1 0 -0.495970 0.876358 1.941126 5 1 0 -0.489818 -0.891906 1.936919 6 6 0 -1.510774 0.061100 -0.482920 7 1 0 -1.572530 0.121414 -1.569848 8 1 0 -2.062800 -0.821568 -0.151767 9 1 0 -2.011082 0.940002 -0.065100 10 6 0 0.705114 -1.205063 -0.559821 11 6 0 0.785841 -1.307421 -2.087120 12 1 0 1.388896 -2.173213 -2.368985 13 1 0 -0.196811 -1.430070 -2.546736 14 1 0 1.250165 -0.415157 -2.507663 15 1 0 1.720137 -1.156350 -0.155618 16 1 0 0.241515 -2.107806 -0.150759 17 8 0 0.660728 1.159268 -0.499277 18 1 0 0.154292 1.941752 -0.284225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535092 0.000000 3 H 2.169699 1.091196 0.000000 4 H 2.175939 1.093189 1.768826 0.000000 5 H 2.182806 1.093235 1.773482 1.768279 0.000000 6 C 1.532559 2.519014 3.469607 2.751449 2.793956 7 H 2.182694 3.479089 4.319735 3.749114 3.807426 8 H 2.176187 2.785746 3.793049 3.117388 2.615689 9 H 2.167346 2.737131 3.731828 2.514868 3.110983 10 C 1.535026 2.509731 2.732272 3.468379 2.785614 11 C 2.602612 3.922964 4.174274 4.758014 4.241798 12 H 3.525811 4.671270 4.775808 5.606216 4.869510 13 H 2.923731 4.322813 4.803471 5.054701 4.525332 14 H 2.854868 4.245373 4.400722 4.950629 4.796785 15 H 2.128388 2.667295 2.429155 3.665974 3.054921 16 H 2.140459 2.702227 3.027669 3.718212 2.524215 17 O 1.444485 2.429945 2.662161 2.715429 3.386166 18 H 1.966314 2.665103 3.029625 2.551488 3.657592 6 7 8 9 10 6 C 0.000000 7 H 1.090350 0.000000 8 H 1.092473 1.772155 0.000000 9 H 1.094235 1.768242 1.764459 0.000000 10 C 2.553281 2.822651 2.823991 3.496252 0.000000 11 C 3.117812 2.805541 3.477988 4.118526 1.532852 12 H 4.117946 3.830663 4.319399 5.153625 2.162856 13 H 2.865208 2.292164 3.096460 3.881666 2.193610 14 H 3.456760 3.022419 4.085481 4.293985 2.171433 15 H 3.468155 3.804522 3.797724 4.280758 1.093630 16 H 2.808024 3.205308 2.638992 3.790866 1.094167 17 O 2.433446 2.685275 3.385569 2.715724 2.365522 18 H 2.519678 2.819286 3.545276 2.395906 3.206525 11 12 13 14 15 11 C 0.000000 12 H 1.092116 0.000000 13 H 1.091740 1.760206 0.000000 14 H 1.090224 1.768966 1.767856 0.000000 15 H 2.150914 2.458196 3.076859 2.510450 0.000000 16 H 2.164810 2.498257 2.528273 3.072041 1.758299 17 O 2.936231 3.889918 3.410591 2.619134 2.569540 18 H 3.769140 4.775292 4.075710 3.420473 3.473708 16 17 18 16 H 0.000000 17 O 3.312246 0.000000 18 H 4.052696 0.956560 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432002 -0.005914 0.008182 2 6 0 -1.643918 -0.856192 -0.397766 3 1 0 -1.581829 -1.845179 0.059136 4 1 0 -2.573256 -0.385680 -0.066088 5 1 0 -1.696097 -0.976950 -1.483057 6 6 0 -0.548063 1.404660 -0.579651 7 1 0 0.278519 2.040282 -0.260887 8 1 0 -0.560250 1.371698 -1.671559 9 1 0 -1.481702 1.872265 -0.252520 10 6 0 0.861932 -0.717321 -0.411270 11 6 0 2.170361 -0.018040 -0.025717 12 1 0 3.021464 -0.632914 -0.326171 13 1 0 2.280500 0.952794 -0.512798 14 1 0 2.221254 0.133642 1.052704 15 1 0 0.843501 -1.709287 0.048828 16 1 0 0.825699 -0.867072 -1.494536 17 8 0 -0.367008 0.073016 1.449044 18 1 0 -1.091605 0.619118 1.751928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5216169 2.5780349 2.5151796 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.3688010250 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.77D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/672875/Gau-26410.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999826 -0.005772 0.002928 0.017490 Ang= -2.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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) = -273.080239877 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001301641 0.000866173 -0.000754073 2 6 -0.000305578 -0.000034735 -0.001330630 3 1 0.000156174 -0.000014092 -0.000155427 4 1 -0.000306476 0.000232880 0.000377041 5 1 -0.000059981 0.000269969 0.000048273 6 6 0.000640335 -0.000211495 0.000697202 7 1 0.000448310 0.000111351 0.000172690 8 1 -0.000436060 -0.000102873 -0.000075041 9 1 -0.000550430 -0.000031698 -0.000038514 10 6 -0.000644772 -0.001044163 -0.001708716 11 6 0.000052656 0.000495962 0.002492910 12 1 0.000185361 0.000048220 -0.000511786 13 1 -0.000190875 -0.000175687 0.000000260 14 1 -0.000056379 0.000023314 -0.000442584 15 1 0.000169860 -0.000700811 0.000400699 16 1 0.000460957 -0.000595218 0.000160467 17 8 0.002229701 -0.005827832 -0.001143779 18 1 -0.003094445 0.006690735 0.001811009 ------------------------------------------------------------------- Cartesian Forces: Max 0.006690735 RMS 0.001475632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007519089 RMS 0.000919928 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-03 DEPred=-1.12D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 8.4853D-01 6.8493D-01 Trust test= 9.91D-01 RLast= 2.28D-01 DXMaxT set to 6.85D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00238 0.00249 0.00355 Eigenvalues --- 0.03168 0.04349 0.04683 0.05330 0.05383 Eigenvalues --- 0.05447 0.05539 0.05566 0.05574 0.06125 Eigenvalues --- 0.06654 0.08838 0.12513 0.14751 0.15930 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16194 0.16320 0.16878 Eigenvalues --- 0.23573 0.27272 0.28519 0.28522 0.29927 Eigenvalues --- 0.31983 0.34674 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34815 0.35093 0.46163 RFO step: Lambda=-3.75634470D-04 EMin= 2.34003461D-03 Quartic linear search produced a step of 0.01726. Iteration 1 RMS(Cart)= 0.02357565 RMS(Int)= 0.00073085 Iteration 2 RMS(Cart)= 0.00072773 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90090 -0.00108 -0.00002 -0.00364 -0.00366 2.89724 R2 2.89612 -0.00034 -0.00025 -0.00234 -0.00260 2.89352 R3 2.90078 0.00138 -0.00040 0.00265 0.00225 2.90303 R4 2.72968 0.00003 -0.00025 -0.00031 -0.00057 2.72911 R5 2.06206 0.00010 0.00001 0.00028 0.00029 2.06235 R6 2.06583 0.00047 0.00002 0.00136 0.00139 2.06722 R7 2.06591 -0.00017 0.00004 -0.00030 -0.00025 2.06566 R8 2.06046 -0.00019 0.00012 0.00012 0.00024 2.06071 R9 2.06448 0.00028 0.00003 0.00087 0.00090 2.06537 R10 2.06780 0.00021 0.00004 0.00074 0.00078 2.06859 R11 2.89667 -0.00156 -0.00044 -0.00736 -0.00780 2.88887 R12 2.06666 0.00027 0.00003 0.00086 0.00090 2.06756 R13 2.06768 0.00036 0.00009 0.00138 0.00147 2.06914 R14 2.06380 0.00020 0.00000 0.00052 0.00052 2.06433 R15 2.06309 0.00019 0.00015 0.00128 0.00143 2.06452 R16 2.06023 0.00017 0.00003 0.00063 0.00066 2.06089 R17 1.80764 0.00752 -0.00042 0.01752 0.01710 1.82473 A1 1.92686 0.00003 0.00038 -0.00057 -0.00020 1.92667 A2 1.91401 0.00014 0.00008 0.00143 0.00151 1.91552 A3 1.90664 -0.00039 0.00022 -0.00266 -0.00245 1.90419 A4 1.96664 -0.00040 -0.00048 -0.00410 -0.00458 1.96206 A5 1.91316 0.00003 -0.00003 -0.00032 -0.00036 1.91280 A6 1.83378 0.00060 -0.00016 0.00649 0.00632 1.84011 A7 1.92449 -0.00033 0.00006 -0.00159 -0.00153 1.92296 A8 1.93105 0.00031 -0.00002 0.00170 0.00168 1.93273 A9 1.94055 0.00014 0.00029 0.00202 0.00231 1.94286 A10 1.88748 0.00004 -0.00011 0.00013 0.00002 1.88750 A11 1.89471 0.00010 -0.00007 0.00026 0.00018 1.89489 A12 1.88406 -0.00027 -0.00016 -0.00260 -0.00276 1.88130 A13 1.94658 -0.00086 -0.00005 -0.00613 -0.00618 1.94041 A14 1.93525 0.00053 0.00019 0.00438 0.00457 1.93982 A15 1.92119 0.00075 0.00006 0.00494 0.00499 1.92618 A16 1.89467 0.00009 -0.00009 -0.00030 -0.00038 1.89429 A17 1.88632 -0.00002 0.00003 -0.00054 -0.00050 1.88582 A18 1.87777 -0.00050 -0.00015 -0.00240 -0.00257 1.87521 A19 2.02569 -0.00115 -0.00041 -0.00635 -0.00674 2.01895 A20 1.86628 0.00038 0.00001 0.00230 0.00231 1.86859 A21 1.88183 0.00076 0.00023 0.00785 0.00808 1.88992 A22 1.89901 0.00043 0.00039 0.00345 0.00385 1.90286 A23 1.91742 0.00013 0.00006 0.00104 0.00111 1.91853 A24 1.86692 -0.00053 -0.00029 -0.00875 -0.00904 1.85789 A25 1.91684 0.00063 -0.00014 0.00319 0.00304 1.91988 A26 1.96013 -0.00034 0.00011 -0.00205 -0.00193 1.95819 A27 1.93063 0.00050 0.00016 0.00395 0.00411 1.93474 A28 1.87475 -0.00020 -0.00000 -0.00150 -0.00150 1.87326 A29 1.89029 -0.00049 -0.00003 -0.00223 -0.00227 1.88802 A30 1.88903 -0.00015 -0.00011 -0.00161 -0.00171 1.88732 A31 1.88910 0.00158 0.00056 0.01225 0.01281 1.90191 D1 -3.09656 -0.00009 0.00011 -0.00187 -0.00177 -3.09833 D2 -1.00928 -0.00005 -0.00000 -0.00165 -0.00166 -1.01094 D3 1.08416 -0.00009 -0.00003 -0.00246 -0.00249 1.08167 D4 1.00959 0.00030 0.00039 0.00273 0.00313 1.01272 D5 3.09687 0.00034 0.00028 0.00296 0.00324 3.10011 D6 -1.09287 0.00030 0.00026 0.00215 0.00240 -1.09047 D7 -0.99151 -0.00028 0.00043 -0.00433 -0.00390 -0.99541 D8 1.09577 -0.00024 0.00032 -0.00411 -0.00379 1.09198 D9 -3.09397 -0.00028 0.00029 -0.00492 -0.00462 -3.09859 D10 3.09114 -0.00017 0.00004 -0.03244 -0.03240 3.05874 D11 -1.07828 -0.00028 0.00003 -0.03399 -0.03397 -1.11225 D12 0.99748 -0.00008 -0.00000 -0.03107 -0.03107 0.96641 D13 -1.04540 -0.00025 0.00009 -0.03394 -0.03385 -1.07925 D14 1.06837 -0.00036 0.00008 -0.03549 -0.03542 1.03295 D15 -3.13906 -0.00016 0.00005 -0.03257 -0.03251 3.11162 D16 0.98999 0.00027 -0.00044 -0.02857 -0.02901 0.96097 D17 3.10375 0.00016 -0.00045 -0.03013 -0.03058 3.07317 D18 -1.10368 0.00036 -0.00048 -0.02720 -0.02767 -1.13135 D19 -3.10146 -0.00008 -0.00071 0.00921 0.00849 -3.09296 D20 -0.97914 0.00001 -0.00046 0.01124 0.01078 -0.96836 D21 1.02320 -0.00004 -0.00068 0.00606 0.00538 1.02858 D22 1.02792 0.00006 -0.00092 0.01178 0.01085 1.03877 D23 -3.13295 0.00015 -0.00068 0.01381 0.01313 -3.11981 D24 -1.13061 0.00010 -0.00089 0.00863 0.00774 -1.12287 D25 -1.05418 -0.00014 -0.00050 0.01031 0.00981 -1.04438 D26 1.06814 -0.00005 -0.00026 0.01234 0.01209 1.08023 D27 3.07047 -0.00010 -0.00047 0.00716 0.00670 3.07717 D28 -1.22822 0.00049 0.00137 0.08891 0.09028 -1.13794 D29 0.88519 0.00030 0.00195 0.08634 0.08828 0.97347 D30 3.00268 0.00019 0.00126 0.08507 0.08633 3.08902 D31 3.09144 -0.00011 -0.00032 -0.04450 -0.04482 3.04662 D32 -1.10678 -0.00016 -0.00034 -0.04556 -0.04590 -1.15268 D33 1.00583 -0.00023 -0.00029 -0.04624 -0.04653 0.95930 D34 0.98661 -0.00016 -0.00035 -0.04582 -0.04617 0.94045 D35 3.07158 -0.00020 -0.00038 -0.04687 -0.04725 3.02433 D36 -1.09899 -0.00027 -0.00033 -0.04755 -0.04788 -1.14687 D37 -1.05181 0.00015 -0.00026 -0.03787 -0.03813 -1.08994 D38 1.03316 0.00011 -0.00029 -0.03892 -0.03921 0.99394 D39 -3.13742 0.00004 -0.00024 -0.03960 -0.03984 3.10593 Item Value Threshold Converged? Maximum Force 0.007519 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.098227 0.001800 NO RMS Displacement 0.023614 0.001200 NO Predicted change in Energy=-1.988544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056204 0.006266 -0.009917 2 6 0 0.003683 0.005425 1.522067 3 1 0 1.041941 0.013925 1.858211 4 1 0 -0.493626 0.890436 1.929632 5 1 0 -0.489837 -0.876526 1.938566 6 6 0 -1.510326 0.056439 -0.486926 7 1 0 -1.566042 0.141703 -1.572637 8 1 0 -2.056947 -0.838929 -0.180237 9 1 0 -2.024242 0.919623 -0.052112 10 6 0 0.698948 -1.213365 -0.559646 11 6 0 0.781023 -1.310220 -2.083092 12 1 0 1.415079 -2.152116 -2.370338 13 1 0 -0.198484 -1.469818 -2.539868 14 1 0 1.209403 -0.401453 -2.507336 15 1 0 1.712569 -1.174956 -0.149574 16 1 0 0.233946 -2.117336 -0.152816 17 8 0 0.657639 1.157722 -0.510167 18 1 0 0.195480 1.958701 -0.232245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533155 0.000000 3 H 2.166999 1.091349 0.000000 4 H 2.175993 1.093924 1.769558 0.000000 5 H 2.182647 1.093101 1.773613 1.766988 0.000000 6 C 1.531184 2.516124 3.466344 2.751178 2.791922 7 H 2.177165 3.472723 4.311452 3.738524 3.810978 8 H 2.178609 2.803029 3.806013 3.144236 2.635635 9 H 2.170064 2.725120 3.724393 2.504186 3.089231 10 C 1.536215 2.510453 2.733115 3.470550 2.787066 11 C 2.594637 3.915655 4.165970 4.750744 4.239918 12 H 3.520635 4.668816 4.765668 5.602680 4.880829 13 H 2.932527 4.326260 4.804502 5.063036 4.526947 14 H 2.829328 4.225565 4.388460 4.925035 4.783216 15 H 2.131513 2.666079 2.427835 3.668275 3.049587 16 H 2.148091 2.713737 3.039631 3.729966 2.537193 17 O 1.444185 2.425989 2.658039 2.710991 3.383956 18 H 1.981105 2.632430 2.978030 2.507942 3.636014 6 7 8 9 10 6 C 0.000000 7 H 1.090478 0.000000 8 H 1.092948 1.772400 0.000000 9 H 1.094651 1.768361 1.763516 0.000000 10 C 2.549231 2.827108 2.806975 3.496140 0.000000 11 C 3.108984 2.806663 3.449209 4.119052 1.528726 12 H 4.121037 3.845128 4.309984 5.161267 2.161643 13 H 2.874884 2.324381 3.069163 3.902787 2.189162 14 H 3.418866 2.978552 4.034329 4.269640 2.171004 15 H 3.466582 3.808935 3.784588 4.284918 1.094103 16 H 2.807029 3.218557 2.623599 3.785852 1.094944 17 O 2.431756 2.665688 3.385919 2.731116 2.371963 18 H 2.567730 2.863755 3.592056 2.457499 3.228417 11 12 13 14 15 11 C 0.000000 12 H 1.092394 0.000000 13 H 1.092497 1.760072 0.000000 14 H 1.090574 1.768019 1.767656 0.000000 15 H 2.150480 2.444409 3.074503 2.531902 0.000000 16 H 2.162567 2.512706 2.510835 3.072383 1.753402 17 O 2.929173 3.871561 3.428790 2.593098 2.585400 18 H 3.801887 4.791417 4.151514 3.431385 3.482557 16 17 18 16 H 0.000000 17 O 3.321630 0.000000 18 H 4.076993 0.965608 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429607 -0.005355 0.006661 2 6 0 -1.642240 -0.846184 -0.409382 3 1 0 -1.581550 -1.840577 0.036199 4 1 0 -2.571948 -0.378192 -0.072787 5 1 0 -1.696988 -0.954282 -1.495747 6 6 0 -0.540546 1.410527 -0.565611 7 1 0 0.272343 2.044181 -0.209471 8 1 0 -0.517421 1.397056 -1.658231 9 1 0 -1.486657 1.870557 -0.263109 10 6 0 0.864568 -0.711818 -0.424591 11 6 0 2.164890 -0.019386 -0.016298 12 1 0 3.020480 -0.644203 -0.282556 13 1 0 2.295547 0.942270 -0.517992 14 1 0 2.191461 0.152992 1.060239 15 1 0 0.842919 -1.715329 0.010793 16 1 0 0.837787 -0.844604 -1.511124 17 8 0 -0.370688 0.058136 1.448247 18 1 0 -1.142858 0.538341 1.773139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5266839 2.5812690 2.5224620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4525180149 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.78D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/672875/Gau-26410.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.006356 0.002402 0.000399 Ang= -0.78 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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) = -273.080406649 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000092805 0.001246459 0.000857232 2 6 0.000030320 -0.000147101 -0.000244867 3 1 0.000084814 -0.000083491 0.000067461 4 1 -0.000141914 0.000033409 0.000085284 5 1 -0.000053522 0.000103895 -0.000035818 6 6 -0.000735548 0.000082499 -0.000042304 7 1 0.000139989 0.000010187 0.000193513 8 1 -0.000013962 -0.000094591 -0.000009837 9 1 0.000025942 -0.000040255 -0.000258778 10 6 0.000719857 -0.000058191 -0.000051761 11 6 -0.000094569 -0.000261703 -0.000139886 12 1 -0.000002367 0.000023319 -0.000399384 13 1 0.000123411 0.000002351 0.000098299 14 1 0.000058502 -0.000084236 -0.000049496 15 1 0.000151806 0.000008864 -0.000019460 16 1 -0.000262636 0.000416123 0.000083920 17 8 -0.000420630 0.000711517 -0.000120482 18 1 0.000483312 -0.001869055 -0.000013636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869055 RMS 0.000400088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785292 RMS 0.000303980 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.67D-04 DEPred=-1.99D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 1.1519D+00 6.8419D-01 Trust test= 8.39D-01 RLast= 2.28D-01 DXMaxT set to 6.85D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00221 0.00237 0.00240 0.00284 0.00302 Eigenvalues --- 0.03223 0.04359 0.04704 0.05330 0.05402 Eigenvalues --- 0.05429 0.05521 0.05540 0.05547 0.06174 Eigenvalues --- 0.06616 0.08795 0.12586 0.14408 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16101 0.16154 0.16440 0.17492 Eigenvalues --- 0.23765 0.27056 0.28519 0.28546 0.30184 Eigenvalues --- 0.32958 0.34667 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34822 0.35977 0.49683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-5.78115177D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15695 -0.15695 Iteration 1 RMS(Cart)= 0.01571591 RMS(Int)= 0.00017706 Iteration 2 RMS(Cart)= 0.00017927 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89724 -0.00013 -0.00057 -0.00057 -0.00115 2.89610 R2 2.89352 0.00059 -0.00041 0.00169 0.00128 2.89480 R3 2.90303 0.00047 0.00035 0.00142 0.00177 2.90480 R4 2.72911 -0.00085 -0.00009 -0.00362 -0.00371 2.72541 R5 2.06235 0.00010 0.00005 0.00030 0.00034 2.06269 R6 2.06722 0.00012 0.00022 0.00041 0.00063 2.06785 R7 2.06566 -0.00007 -0.00004 -0.00012 -0.00016 2.06550 R8 2.06071 -0.00020 0.00004 -0.00050 -0.00047 2.06024 R9 2.06537 0.00008 0.00014 0.00028 0.00042 2.06580 R10 2.06859 -0.00015 0.00012 -0.00028 -0.00016 2.06843 R11 2.88887 0.00051 -0.00122 0.00137 0.00014 2.88902 R12 2.06756 0.00013 0.00014 0.00045 0.00059 2.06814 R13 2.06914 -0.00020 0.00023 -0.00042 -0.00019 2.06896 R14 2.06433 0.00009 0.00008 0.00028 0.00036 2.06469 R15 2.06452 -0.00015 0.00022 -0.00034 -0.00011 2.06441 R16 2.06089 -0.00003 0.00010 -0.00006 0.00005 2.06093 R17 1.82473 -0.00179 0.00268 -0.00598 -0.00330 1.82144 A1 1.92667 -0.00009 -0.00003 0.00033 0.00029 1.92696 A2 1.91552 0.00007 0.00024 0.00016 0.00040 1.91592 A3 1.90419 0.00015 -0.00038 0.00192 0.00154 1.90573 A4 1.96206 0.00002 -0.00072 -0.00030 -0.00101 1.96105 A5 1.91280 0.00008 -0.00006 0.00078 0.00072 1.91352 A6 1.84011 -0.00023 0.00099 -0.00294 -0.00194 1.83816 A7 1.92296 0.00008 -0.00024 0.00094 0.00070 1.92366 A8 1.93273 0.00005 0.00026 0.00050 0.00076 1.93349 A9 1.94286 -0.00007 0.00036 -0.00036 0.00000 1.94287 A10 1.88750 0.00001 0.00000 0.00050 0.00050 1.88800 A11 1.89489 -0.00001 0.00003 -0.00023 -0.00020 1.89469 A12 1.88130 -0.00007 -0.00043 -0.00138 -0.00181 1.87949 A13 1.94041 -0.00025 -0.00097 -0.00177 -0.00274 1.93767 A14 1.93982 0.00001 0.00072 0.00068 0.00140 1.94121 A15 1.92618 0.00021 0.00078 0.00168 0.00246 1.92863 A16 1.89429 0.00008 -0.00006 -0.00026 -0.00032 1.89397 A17 1.88582 -0.00005 -0.00008 -0.00112 -0.00119 1.88462 A18 1.87521 0.00001 -0.00040 0.00080 0.00039 1.87559 A19 2.01895 0.00025 -0.00106 0.00173 0.00066 2.01961 A20 1.86859 0.00006 0.00036 0.00175 0.00211 1.87070 A21 1.88992 -0.00045 0.00127 -0.00560 -0.00433 1.88558 A22 1.90286 -0.00009 0.00060 0.00167 0.00227 1.90513 A23 1.91853 0.00010 0.00017 -0.00074 -0.00057 1.91796 A24 1.85789 0.00011 -0.00142 0.00125 -0.00016 1.85773 A25 1.91988 0.00056 0.00048 0.00360 0.00407 1.92395 A26 1.95819 -0.00016 -0.00030 -0.00062 -0.00092 1.95727 A27 1.93474 0.00002 0.00064 0.00026 0.00090 1.93564 A28 1.87326 -0.00019 -0.00023 -0.00125 -0.00148 1.87178 A29 1.88802 -0.00027 -0.00036 -0.00149 -0.00185 1.88617 A30 1.88732 0.00002 -0.00027 -0.00066 -0.00093 1.88639 A31 1.90191 -0.00129 0.00201 -0.00735 -0.00534 1.89657 D1 -3.09833 -0.00009 -0.00028 -0.00750 -0.00778 -3.10612 D2 -1.01094 0.00001 -0.00026 -0.00596 -0.00622 -1.01717 D3 1.08167 -0.00009 -0.00039 -0.00760 -0.00800 1.07367 D4 1.01272 -0.00011 0.00049 -0.00747 -0.00698 1.00574 D5 3.10011 -0.00001 0.00051 -0.00593 -0.00542 3.09469 D6 -1.09047 -0.00011 0.00038 -0.00757 -0.00719 -1.09766 D7 -0.99541 0.00005 -0.00061 -0.00512 -0.00573 -1.00114 D8 1.09198 0.00015 -0.00059 -0.00358 -0.00417 1.08781 D9 -3.09859 0.00005 -0.00073 -0.00522 -0.00594 -3.10454 D10 3.05874 0.00006 -0.00509 0.01285 0.00776 3.06650 D11 -1.11225 -0.00000 -0.00533 0.01177 0.00644 -1.10582 D12 0.96641 0.00015 -0.00488 0.01429 0.00942 0.97583 D13 -1.07925 0.00011 -0.00531 0.01309 0.00778 -1.07147 D14 1.03295 0.00004 -0.00556 0.01201 0.00645 1.03940 D15 3.11162 0.00019 -0.00510 0.01453 0.00944 3.12105 D16 0.96097 -0.00012 -0.00455 0.00977 0.00521 0.96619 D17 3.07317 -0.00018 -0.00480 0.00869 0.00389 3.07706 D18 -1.13135 -0.00003 -0.00434 0.01121 0.00687 -1.12448 D19 -3.09296 -0.00014 0.00133 -0.02425 -0.02292 -3.11588 D20 -0.96836 -0.00003 0.00169 -0.01963 -0.01794 -0.98630 D21 1.02858 -0.00009 0.00085 -0.02002 -0.01918 1.00940 D22 1.03877 -0.00009 0.00170 -0.02458 -0.02288 1.01589 D23 -3.11981 0.00001 0.00206 -0.01996 -0.01790 -3.13771 D24 -1.12287 -0.00004 0.00122 -0.02036 -0.01914 -1.14201 D25 -1.04438 -0.00006 0.00154 -0.02352 -0.02198 -1.06636 D26 1.08023 0.00005 0.00190 -0.01890 -0.01700 1.06322 D27 3.07717 -0.00001 0.00105 -0.01930 -0.01825 3.05892 D28 -1.13794 0.00012 0.01417 0.02972 0.04389 -1.09405 D29 0.97347 0.00015 0.01386 0.03180 0.04566 1.01913 D30 3.08902 0.00009 0.01355 0.03016 0.04371 3.13273 D31 3.04662 0.00019 -0.00703 0.01032 0.00329 3.04991 D32 -1.15268 0.00022 -0.00720 0.01078 0.00357 -1.14911 D33 0.95930 0.00015 -0.00730 0.00969 0.00238 0.96168 D34 0.94045 -0.00000 -0.00725 0.00558 -0.00167 0.93878 D35 3.02433 0.00003 -0.00742 0.00603 -0.00138 3.02295 D36 -1.14687 -0.00004 -0.00751 0.00494 -0.00257 -1.14945 D37 -1.08994 -0.00014 -0.00598 0.00353 -0.00246 -1.09240 D38 0.99394 -0.00011 -0.00615 0.00398 -0.00217 0.99177 D39 3.10593 -0.00018 -0.00625 0.00289 -0.00337 3.10256 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.075005 0.001800 NO RMS Displacement 0.015702 0.001200 NO Predicted change in Energy=-2.921461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053789 0.010119 -0.009800 2 6 0 -0.001364 0.005232 1.521844 3 1 0 1.035208 0.008900 1.863812 4 1 0 -0.498610 0.890347 1.930158 5 1 0 -0.500424 -0.875669 1.933710 6 6 0 -1.506263 0.055922 -0.494384 7 1 0 -1.553774 0.136094 -1.580625 8 1 0 -2.054055 -0.839122 -0.188041 9 1 0 -2.025331 0.920484 -0.068736 10 6 0 0.708183 -1.206185 -0.560106 11 6 0 0.771371 -1.315606 -2.083677 12 1 0 1.407817 -2.154109 -2.376236 13 1 0 -0.213027 -1.486671 -2.525399 14 1 0 1.185927 -0.407172 -2.522194 15 1 0 1.726082 -1.157682 -0.161019 16 1 0 0.253492 -2.109361 -0.140323 17 8 0 0.658864 1.162093 -0.504864 18 1 0 0.213698 1.957908 -0.192554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532548 0.000000 3 H 2.167103 1.091530 0.000000 4 H 2.176259 1.094258 1.770296 0.000000 5 H 2.182047 1.093015 1.773560 1.766021 0.000000 6 C 1.531862 2.516439 3.467330 2.755002 2.788407 7 H 2.175618 3.471659 4.310818 3.742708 3.805753 8 H 2.180376 2.801817 3.804311 3.145988 2.630006 9 H 2.172375 2.732045 3.732643 2.515425 3.092134 10 C 1.537151 2.511076 2.731072 3.471773 2.790894 11 C 2.596036 3.916825 4.172121 4.752889 4.236792 12 H 3.524230 4.673711 4.774459 5.607870 4.883792 13 H 2.931549 4.318652 4.802083 5.058040 4.509942 14 H 2.832517 4.234853 4.408274 4.934030 4.787310 15 H 2.134143 2.677399 2.436834 3.676506 3.069975 16 H 2.145612 2.701713 3.019051 3.721666 2.528240 17 O 1.442223 2.425237 2.661225 2.709783 3.382760 18 H 1.974546 2.607365 2.949941 2.480519 3.613880 6 7 8 9 10 6 C 0.000000 7 H 1.090231 0.000000 8 H 1.093172 1.772178 0.000000 9 H 1.094566 1.767326 1.763879 0.000000 10 C 2.549707 2.821280 2.811250 3.498037 0.000000 11 C 3.097508 2.786896 3.435622 4.108726 1.528802 12 H 4.113085 3.827408 4.301389 5.154046 2.164804 13 H 2.859559 2.307286 3.044987 3.887678 2.188534 14 H 3.402110 2.947482 4.016507 4.253740 2.171739 15 H 3.468721 3.800867 3.793632 4.289567 1.094413 16 H 2.812570 3.222227 2.634494 3.791849 1.094846 17 O 2.431357 2.665652 3.386025 2.730107 2.369436 18 H 2.582037 2.893044 3.600847 2.470796 3.223522 11 12 13 14 15 11 C 0.000000 12 H 1.092585 0.000000 13 H 1.092438 1.759221 0.000000 14 H 1.090598 1.767011 1.767031 0.000000 15 H 2.152447 2.449765 3.075495 2.535780 0.000000 16 H 2.162145 2.516700 2.508779 3.072489 1.753465 17 O 2.940119 3.880743 3.443647 2.609599 2.576537 18 H 3.821418 4.806565 4.182031 3.459198 3.463409 16 17 18 16 H 0.000000 17 O 3.316569 0.000000 18 H 4.067799 0.963862 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430534 -0.004782 0.007983 2 6 0 -1.644605 -0.829784 -0.432592 3 1 0 -1.592406 -1.834025 -0.008079 4 1 0 -2.574614 -0.363659 -0.093161 5 1 0 -1.693631 -0.914424 -1.521222 6 6 0 -0.524834 1.421027 -0.544084 7 1 0 0.294488 2.038306 -0.174919 8 1 0 -0.497301 1.424880 -1.636903 9 1 0 -1.465440 1.889394 -0.237543 10 6 0 0.863772 -0.713884 -0.421877 11 6 0 2.165325 -0.021301 -0.017494 12 1 0 3.023023 -0.643539 -0.283794 13 1 0 2.293852 0.939841 -0.520592 14 1 0 2.195169 0.153255 1.058630 15 1 0 0.841596 -1.718327 0.012111 16 1 0 0.833625 -0.845072 -1.508416 17 8 0 -0.382407 0.035576 1.448838 18 1 0 -1.173850 0.481103 1.771567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5304353 2.5810763 2.5212227 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4823524317 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.75D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/672875/Gau-26410.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 -0.007598 0.002233 0.002056 Ang= -0.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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) = -273.080429312 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000083102 -0.000014311 0.000443906 2 6 0.000120897 -0.000147198 0.000097670 3 1 0.000011202 -0.000035247 0.000078805 4 1 -0.000034778 0.000008723 -0.000035603 5 1 -0.000011760 0.000055830 -0.000062063 6 6 -0.000625135 0.000018129 -0.000155559 7 1 -0.000018074 0.000114559 0.000111703 8 1 0.000140531 -0.000037951 0.000002715 9 1 0.000200568 -0.000030983 -0.000050223 10 6 0.000096867 -0.000559069 0.000401189 11 6 -0.000047540 -0.000079300 -0.000358709 12 1 0.000014363 0.000065653 0.000010213 13 1 0.000129283 -0.000016757 0.000101167 14 1 0.000099086 0.000059006 -0.000015318 15 1 -0.000152282 0.000241680 -0.000074596 16 1 -0.000124145 0.000063600 -0.000093465 17 8 0.000199252 0.000277848 -0.000462912 18 1 -0.000081439 0.000015790 0.000061081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625135 RMS 0.000187381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430420 RMS 0.000109916 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.27D-05 DEPred=-2.92D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.1519D+00 3.0753D-01 Trust test= 7.76D-01 RLast= 1.03D-01 DXMaxT set to 6.85D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00211 0.00237 0.00248 0.00263 0.00375 Eigenvalues --- 0.03435 0.04359 0.04778 0.05334 0.05365 Eigenvalues --- 0.05438 0.05476 0.05523 0.05536 0.06108 Eigenvalues --- 0.06555 0.08761 0.12589 0.15103 0.15806 Eigenvalues --- 0.15984 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16142 0.16325 0.16679 0.17259 Eigenvalues --- 0.23788 0.27655 0.28491 0.28535 0.30041 Eigenvalues --- 0.32852 0.34671 0.34781 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34815 Eigenvalues --- 0.34979 0.35337 0.49950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.19526445D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76113 0.35950 -0.12063 Iteration 1 RMS(Cart)= 0.00684956 RMS(Int)= 0.00001834 Iteration 2 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89610 0.00008 -0.00017 0.00039 0.00023 2.89632 R2 2.89480 0.00032 -0.00062 0.00163 0.00101 2.89581 R3 2.90480 0.00020 -0.00015 0.00064 0.00049 2.90528 R4 2.72541 0.00043 0.00082 0.00030 0.00112 2.72653 R5 2.06269 0.00004 -0.00005 0.00014 0.00010 2.06279 R6 2.06785 0.00001 0.00002 0.00002 0.00003 2.06788 R7 2.06550 -0.00006 0.00001 -0.00017 -0.00016 2.06534 R8 2.06024 -0.00010 0.00014 -0.00035 -0.00021 2.06003 R9 2.06580 -0.00004 0.00001 -0.00008 -0.00007 2.06573 R10 2.06843 -0.00014 0.00013 -0.00050 -0.00037 2.06806 R11 2.88902 0.00027 -0.00097 0.00174 0.00076 2.88978 R12 2.06814 -0.00016 -0.00003 -0.00028 -0.00031 2.06783 R13 2.06896 -0.00004 0.00022 -0.00037 -0.00015 2.06881 R14 2.06469 -0.00004 -0.00002 -0.00007 -0.00009 2.06460 R15 2.06441 -0.00015 0.00020 -0.00051 -0.00031 2.06410 R16 2.06093 0.00009 0.00007 0.00013 0.00020 2.06113 R17 1.82144 0.00007 0.00285 -0.00262 0.00023 1.82167 A1 1.92696 -0.00005 -0.00009 -0.00006 -0.00016 1.92680 A2 1.91592 -0.00016 0.00009 -0.00082 -0.00073 1.91519 A3 1.90573 0.00018 -0.00066 0.00218 0.00152 1.90725 A4 1.96105 0.00019 -0.00031 0.00026 -0.00005 1.96100 A5 1.91352 -0.00013 -0.00022 -0.00029 -0.00051 1.91302 A6 1.83816 -0.00002 0.00123 -0.00124 -0.00001 1.83815 A7 1.92366 0.00014 -0.00035 0.00124 0.00089 1.92455 A8 1.93349 -0.00007 0.00002 -0.00052 -0.00050 1.93299 A9 1.94287 -0.00008 0.00028 -0.00087 -0.00059 1.94228 A10 1.88800 -0.00000 -0.00012 0.00052 0.00040 1.88840 A11 1.89469 -0.00002 0.00007 -0.00000 0.00007 1.89475 A12 1.87949 0.00003 0.00010 -0.00036 -0.00026 1.87923 A13 1.93767 0.00009 -0.00009 -0.00002 -0.00011 1.93756 A14 1.94121 -0.00014 0.00022 -0.00068 -0.00046 1.94075 A15 1.92863 -0.00019 0.00001 -0.00089 -0.00088 1.92776 A16 1.89397 0.00007 0.00003 0.00063 0.00066 1.89463 A17 1.88462 0.00000 0.00023 -0.00052 -0.00029 1.88433 A18 1.87559 0.00018 -0.00040 0.00154 0.00114 1.87673 A19 2.01961 0.00021 -0.00097 0.00060 -0.00037 2.01924 A20 1.87070 -0.00019 -0.00022 -0.00118 -0.00141 1.86930 A21 1.88558 -0.00006 0.00201 -0.00202 -0.00001 1.88558 A22 1.90513 -0.00007 -0.00008 -0.00041 -0.00049 1.90464 A23 1.91796 -0.00003 0.00027 0.00041 0.00068 1.91863 A24 1.85773 0.00013 -0.00105 0.00280 0.00175 1.85948 A25 1.92395 0.00000 -0.00061 0.00082 0.00021 1.92416 A26 1.95727 -0.00004 -0.00001 -0.00039 -0.00040 1.95687 A27 1.93564 -0.00002 0.00028 -0.00042 -0.00014 1.93550 A28 1.87178 0.00002 0.00017 0.00006 0.00023 1.87201 A29 1.88617 -0.00002 0.00017 -0.00056 -0.00040 1.88577 A30 1.88639 0.00006 0.00002 0.00049 0.00051 1.88689 A31 1.89657 -0.00014 0.00282 -0.00403 -0.00121 1.89537 D1 -3.10612 0.00004 0.00165 -0.00570 -0.00406 -3.11017 D2 -1.01717 0.00008 0.00129 -0.00459 -0.00330 -1.02047 D3 1.07367 0.00002 0.00161 -0.00596 -0.00435 1.06932 D4 1.00574 -0.00006 0.00204 -0.00542 -0.00338 1.00237 D5 3.09469 -0.00001 0.00168 -0.00430 -0.00262 3.09207 D6 -1.09766 -0.00007 0.00201 -0.00568 -0.00367 -1.10133 D7 -1.00114 -0.00004 0.00090 -0.00471 -0.00381 -1.00495 D8 1.08781 0.00000 0.00054 -0.00359 -0.00305 1.08476 D9 -3.10454 -0.00006 0.00086 -0.00497 -0.00410 -3.10864 D10 3.06650 0.00001 -0.00576 0.00167 -0.00409 3.06240 D11 -1.10582 0.00007 -0.00564 0.00200 -0.00364 -1.10946 D12 0.97583 0.00007 -0.00600 0.00291 -0.00309 0.97275 D13 -1.07147 -0.00010 -0.00594 0.00075 -0.00519 -1.07666 D14 1.03940 -0.00004 -0.00581 0.00108 -0.00474 1.03466 D15 3.12105 -0.00003 -0.00618 0.00199 -0.00419 3.11686 D16 0.96619 -0.00009 -0.00474 -0.00081 -0.00556 0.96063 D17 3.07706 -0.00004 -0.00462 -0.00049 -0.00510 3.07195 D18 -1.12448 -0.00003 -0.00498 0.00043 -0.00455 -1.12903 D19 -3.11588 0.00005 0.00650 0.00560 0.01210 -3.10378 D20 -0.98630 -0.00005 0.00558 0.00456 0.01015 -0.97615 D21 1.00940 -0.00002 0.00523 0.00624 0.01147 1.02087 D22 1.01589 0.00010 0.00677 0.00610 0.01287 1.02876 D23 -3.13771 0.00000 0.00586 0.00506 0.01092 -3.12680 D24 -1.14201 0.00003 0.00551 0.00674 0.01224 -1.12977 D25 -1.06636 0.00017 0.00643 0.00708 0.01351 -1.05284 D26 1.06322 0.00007 0.00552 0.00604 0.01156 1.07479 D27 3.05892 0.00010 0.00517 0.00772 0.01289 3.07181 D28 -1.09405 -0.00002 0.00041 0.00456 0.00496 -1.08908 D29 1.01913 -0.00006 -0.00026 0.00567 0.00541 1.02454 D30 3.13273 0.00009 -0.00003 0.00510 0.00507 3.13780 D31 3.04991 -0.00009 -0.00619 0.00434 -0.00186 3.04805 D32 -1.14911 -0.00009 -0.00639 0.00471 -0.00168 -1.15079 D33 0.96168 -0.00005 -0.00618 0.00477 -0.00141 0.96027 D34 0.93878 0.00007 -0.00517 0.00579 0.00062 0.93940 D35 3.02295 0.00007 -0.00537 0.00616 0.00079 3.02374 D36 -1.14945 0.00011 -0.00516 0.00623 0.00106 -1.14838 D37 -1.09240 -0.00004 -0.00401 0.00242 -0.00159 -1.09399 D38 0.99177 -0.00003 -0.00421 0.00279 -0.00142 0.99035 D39 3.10256 0.00001 -0.00400 0.00285 -0.00115 3.10141 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.021781 0.001800 NO RMS Displacement 0.006851 0.001200 NO Predicted change in Energy=-5.973063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055785 0.009259 -0.010812 2 6 0 0.001518 0.007450 1.520783 3 1 0 1.038930 0.007788 1.860381 4 1 0 -0.491750 0.895180 1.928292 5 1 0 -0.500024 -0.870584 1.935515 6 6 0 -1.510382 0.053912 -0.490802 7 1 0 -1.561382 0.136051 -1.576626 8 1 0 -2.055598 -0.842428 -0.183782 9 1 0 -2.028129 0.917597 -0.062282 10 6 0 0.704148 -1.209101 -0.560111 11 6 0 0.776884 -1.313306 -2.084027 12 1 0 1.412636 -2.152587 -2.375686 13 1 0 -0.205199 -1.479628 -2.532254 14 1 0 1.197453 -0.404595 -2.516468 15 1 0 1.719620 -1.164485 -0.154889 16 1 0 0.242683 -2.111354 -0.145976 17 8 0 0.655238 1.160019 -0.512724 18 1 0 0.213144 1.956333 -0.196967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532668 0.000000 3 H 2.167894 1.091582 0.000000 4 H 2.176016 1.094277 1.770610 0.000000 5 H 2.181665 1.092928 1.773574 1.765798 0.000000 6 C 1.532396 2.516838 3.468311 2.756330 2.786132 7 H 2.175931 3.471763 4.311739 3.742304 3.804593 8 H 2.180491 2.803491 3.804940 3.150516 2.629072 9 H 2.172066 2.730189 3.732458 2.514626 3.086080 10 C 1.537409 2.510738 2.729776 3.471357 2.791554 11 C 2.596293 3.916663 4.168010 4.752425 4.240663 12 H 3.524552 4.673274 4.769815 5.607120 4.887562 13 H 2.932027 4.322181 4.801615 5.061452 4.518719 14 H 2.831994 4.230772 4.399090 4.929372 4.787351 15 H 2.133188 2.670801 2.428759 3.670425 3.063166 16 H 2.145775 2.706580 3.024936 3.725751 2.534508 17 O 1.442816 2.427121 2.665799 2.710033 3.384059 18 H 1.974354 2.606452 2.951513 2.477831 3.612139 6 7 8 9 10 6 C 0.000000 7 H 1.090120 0.000000 8 H 1.093136 1.772480 0.000000 9 H 1.094370 1.766892 1.764427 0.000000 10 C 2.550322 2.824068 2.809318 3.498002 0.000000 11 C 3.104712 2.797424 3.443198 4.114910 1.529206 12 H 4.118915 3.836815 4.306926 5.159141 2.165280 13 H 2.867538 2.315789 3.057012 3.894936 2.188481 14 H 3.412612 2.964249 4.026842 4.263285 2.172076 15 H 3.468463 3.804958 3.789040 4.288271 1.094248 16 H 2.807225 3.217489 2.625585 3.786573 1.094768 17 O 2.431844 2.663419 3.386241 2.731689 2.370099 18 H 2.583812 2.892374 3.602835 2.473948 3.223807 11 12 13 14 15 11 C 0.000000 12 H 1.092538 0.000000 13 H 1.092272 1.759199 0.000000 14 H 1.090705 1.766805 1.767308 0.000000 15 H 2.152318 2.450005 3.075079 2.535182 0.000000 16 H 2.162936 2.518352 2.508784 3.073083 1.754418 17 O 2.932768 3.875260 3.433161 2.599424 2.581525 18 H 3.816980 4.803001 4.175453 3.452959 3.465652 16 17 18 16 H 0.000000 17 O 3.317617 0.000000 18 H 4.068113 0.963984 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430680 -0.004820 0.007993 2 6 0 -1.643874 -0.835498 -0.424679 3 1 0 -1.584571 -1.840087 -0.001791 4 1 0 -2.573500 -0.373401 -0.078697 5 1 0 -1.699832 -0.918904 -1.512983 6 6 0 -0.533294 1.419730 -0.547314 7 1 0 0.283077 2.042061 -0.180431 8 1 0 -0.507440 1.420766 -1.640143 9 1 0 -1.475668 1.883204 -0.239469 10 6 0 0.863752 -0.710563 -0.427898 11 6 0 2.165438 -0.020886 -0.017498 12 1 0 3.023337 -0.641361 -0.287051 13 1 0 2.294219 0.943462 -0.513994 14 1 0 2.194349 0.145963 1.059982 15 1 0 0.841088 -1.717431 -0.000016 16 1 0 0.833229 -0.833281 -1.515338 17 8 0 -0.373626 0.040169 1.448978 18 1 0 -1.167336 0.479869 1.774483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5280280 2.5806348 2.5212373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4493542068 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.77D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/672875/Gau-26410.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000682 -0.001385 -0.001054 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. 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) = -273.080435435 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000061180 -0.000108962 0.000086130 2 6 0.000074884 0.000066574 -0.000059558 3 1 -0.000029861 0.000003130 0.000035794 4 1 -0.000018463 -0.000000269 0.000015601 5 1 -0.000003355 -0.000005629 -0.000043312 6 6 -0.000231968 0.000014267 -0.000025876 7 1 0.000016011 0.000026135 0.000011315 8 1 0.000072310 0.000016468 0.000007811 9 1 0.000052170 0.000013148 -0.000013661 10 6 0.000112285 -0.000153090 0.000140457 11 6 -0.000026703 -0.000019670 -0.000164682 12 1 -0.000004413 -0.000006940 0.000042000 13 1 0.000024617 0.000010731 0.000014423 14 1 0.000001613 -0.000014922 0.000046980 15 1 -0.000036463 0.000046659 -0.000060776 16 1 -0.000021408 0.000029048 -0.000046543 17 8 -0.000069731 0.000104988 0.000016537 18 1 0.000027292 -0.000021666 -0.000002642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231968 RMS 0.000064253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119941 RMS 0.000034155 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -6.12D-06 DEPred=-5.97D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 1.1519D+00 1.2428D-01 Trust test= 1.03D+00 RLast= 4.14D-02 DXMaxT set to 6.85D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00246 0.00250 0.00407 Eigenvalues --- 0.03472 0.04377 0.04613 0.05295 0.05336 Eigenvalues --- 0.05436 0.05477 0.05520 0.05527 0.06348 Eigenvalues --- 0.06606 0.08862 0.12611 0.14620 0.15578 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16141 0.16153 0.16418 0.16598 0.17649 Eigenvalues --- 0.23877 0.27580 0.28161 0.28557 0.29468 Eigenvalues --- 0.32900 0.34620 0.34731 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34814 0.34834 Eigenvalues --- 0.35044 0.35420 0.50252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.03956994D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10782 -0.06640 -0.05296 0.01154 Iteration 1 RMS(Cart)= 0.00139200 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89632 -0.00005 0.00002 -0.00018 -0.00017 2.89616 R2 2.89581 0.00010 0.00019 0.00028 0.00047 2.89628 R3 2.90528 0.00012 0.00010 0.00039 0.00049 2.90577 R4 2.72653 0.00004 -0.00003 0.00024 0.00021 2.72674 R5 2.06279 -0.00002 0.00002 -0.00006 -0.00004 2.06275 R6 2.06788 0.00001 0.00001 0.00003 0.00005 2.06793 R7 2.06534 -0.00001 -0.00002 -0.00003 -0.00005 2.06529 R8 2.06003 -0.00001 -0.00004 -0.00001 -0.00005 2.05998 R9 2.06573 -0.00005 -0.00000 -0.00015 -0.00015 2.06558 R10 2.06806 -0.00002 -0.00006 -0.00004 -0.00010 2.06796 R11 2.88978 0.00006 0.00018 0.00014 0.00032 2.89010 R12 2.06783 -0.00005 -0.00002 -0.00017 -0.00019 2.06764 R13 2.06881 -0.00003 -0.00004 -0.00008 -0.00012 2.06869 R14 2.06460 -0.00001 -0.00000 -0.00003 -0.00003 2.06456 R15 2.06410 -0.00003 -0.00005 -0.00007 -0.00012 2.06397 R16 2.06113 -0.00003 0.00002 -0.00009 -0.00007 2.06106 R17 1.82167 -0.00003 -0.00031 0.00016 -0.00015 1.82152 A1 1.92680 -0.00001 -0.00000 -0.00033 -0.00033 1.92647 A2 1.91519 -0.00001 -0.00008 0.00009 0.00001 1.91520 A3 1.90725 -0.00000 0.00026 -0.00035 -0.00009 1.90716 A4 1.96100 0.00003 0.00001 0.00036 0.00037 1.96137 A5 1.91302 -0.00004 -0.00002 -0.00046 -0.00049 1.91253 A6 1.83815 0.00004 -0.00015 0.00071 0.00055 1.83871 A7 1.92455 0.00008 0.00014 0.00057 0.00071 1.92526 A8 1.93299 0.00002 -0.00004 0.00010 0.00006 1.93305 A9 1.94228 -0.00008 -0.00009 -0.00062 -0.00071 1.94157 A10 1.88840 -0.00003 0.00006 0.00002 0.00008 1.88849 A11 1.89475 0.00000 -0.00000 -0.00001 -0.00001 1.89474 A12 1.87923 0.00001 -0.00007 -0.00007 -0.00014 1.87909 A13 1.93756 -0.00000 -0.00005 -0.00002 -0.00007 1.93749 A14 1.94075 -0.00006 -0.00004 -0.00035 -0.00040 1.94035 A15 1.92776 -0.00005 -0.00005 -0.00037 -0.00042 1.92734 A16 1.89463 0.00004 0.00006 0.00037 0.00043 1.89506 A17 1.88433 0.00001 -0.00007 -0.00001 -0.00009 1.88425 A18 1.87673 0.00006 0.00017 0.00041 0.00058 1.87731 A19 2.01924 0.00006 0.00007 0.00009 0.00015 2.01940 A20 1.86930 -0.00002 -0.00009 -0.00011 -0.00020 1.86910 A21 1.88558 -0.00002 -0.00027 0.00012 -0.00015 1.88543 A22 1.90464 -0.00004 -0.00000 -0.00033 -0.00033 1.90431 A23 1.91863 -0.00003 0.00004 -0.00022 -0.00018 1.91845 A24 1.85948 0.00004 0.00029 0.00048 0.00077 1.86025 A25 1.92416 -0.00005 0.00016 -0.00049 -0.00034 1.92382 A26 1.95687 0.00002 -0.00006 0.00018 0.00012 1.95699 A27 1.93550 -0.00004 -0.00003 -0.00031 -0.00033 1.93517 A28 1.87201 0.00002 -0.00002 0.00022 0.00020 1.87221 A29 1.88577 0.00004 -0.00009 0.00022 0.00012 1.88590 A30 1.88689 0.00002 0.00004 0.00022 0.00025 1.88715 A31 1.89537 0.00001 -0.00050 0.00039 -0.00011 1.89526 D1 -3.11017 0.00002 -0.00074 0.00273 0.00199 -3.10818 D2 -1.02047 0.00005 -0.00059 0.00319 0.00259 -1.01787 D3 1.06932 0.00002 -0.00077 0.00277 0.00199 1.07131 D4 1.00237 -0.00000 -0.00069 0.00243 0.00174 1.00411 D5 3.09207 0.00003 -0.00054 0.00289 0.00235 3.09442 D6 -1.10133 0.00000 -0.00072 0.00247 0.00175 -1.09958 D7 -1.00495 -0.00004 -0.00060 0.00173 0.00113 -1.00382 D8 1.08476 -0.00001 -0.00046 0.00219 0.00173 1.08649 D9 -3.10864 -0.00003 -0.00064 0.00177 0.00113 -3.10751 D10 3.06240 -0.00002 0.00025 -0.00096 -0.00071 3.06170 D11 -1.10946 -0.00001 0.00027 -0.00074 -0.00048 -1.10993 D12 0.97275 -0.00000 0.00042 -0.00069 -0.00028 0.97247 D13 -1.07666 -0.00002 0.00015 -0.00083 -0.00067 -1.07734 D14 1.03466 -0.00001 0.00017 -0.00061 -0.00044 1.03422 D15 3.11686 -0.00001 0.00031 -0.00056 -0.00025 3.11662 D16 0.96063 0.00002 -0.00005 -0.00003 -0.00008 0.96055 D17 3.07195 0.00003 -0.00004 0.00019 0.00015 3.07211 D18 -1.12903 0.00003 0.00011 0.00024 0.00035 -1.12868 D19 -3.10378 -0.00000 0.00026 0.00041 0.00066 -3.10312 D20 -0.97615 -0.00002 0.00023 -0.00004 0.00019 -0.97596 D21 1.02087 0.00001 0.00038 0.00053 0.00091 1.02178 D22 1.02876 0.00000 0.00031 0.00051 0.00082 1.02958 D23 -3.12680 -0.00001 0.00028 0.00007 0.00035 -3.12645 D24 -1.12977 0.00001 0.00044 0.00063 0.00107 -1.12870 D25 -1.05284 0.00001 0.00043 0.00043 0.00086 -1.05198 D26 1.07479 -0.00001 0.00040 -0.00001 0.00039 1.07518 D27 3.07181 0.00002 0.00056 0.00055 0.00111 3.07292 D28 -1.08908 0.00002 0.00131 0.00249 0.00380 -1.08528 D29 1.02454 -0.00002 0.00146 0.00159 0.00304 1.02758 D30 3.13780 0.00002 0.00136 0.00218 0.00354 3.14134 D31 3.04805 -0.00000 0.00045 0.00164 0.00210 3.05015 D32 -1.15079 0.00000 0.00050 0.00170 0.00220 -1.14859 D33 0.96027 0.00001 0.00048 0.00189 0.00237 0.96265 D34 0.93940 0.00000 0.00053 0.00197 0.00250 0.94190 D35 3.02374 0.00001 0.00057 0.00203 0.00260 3.02634 D36 -1.14838 0.00002 0.00056 0.00222 0.00278 -1.14561 D37 -1.09399 -0.00000 0.00017 0.00170 0.00187 -1.09213 D38 0.99035 -0.00000 0.00021 0.00176 0.00197 0.99232 D39 3.10141 0.00001 0.00020 0.00195 0.00214 3.10355 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005741 0.001800 NO RMS Displacement 0.001392 0.001200 NO Predicted change in Energy=-5.196988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055925 0.009224 -0.011136 2 6 0 0.001745 0.007888 1.520358 3 1 0 1.038974 0.010230 1.860437 4 1 0 -0.493604 0.894489 1.927866 5 1 0 -0.498222 -0.871200 1.934696 6 6 0 -1.511025 0.053933 -0.490387 7 1 0 -1.562549 0.136463 -1.576130 8 1 0 -2.055659 -0.842547 -0.183027 9 1 0 -2.028085 0.917738 -0.061412 10 6 0 0.704137 -1.209417 -0.560354 11 6 0 0.777417 -1.313794 -2.084403 12 1 0 1.411505 -2.154546 -2.375383 13 1 0 -0.204709 -1.477832 -2.533224 14 1 0 1.200491 -0.406020 -2.516265 15 1 0 1.719501 -1.164495 -0.155171 16 1 0 0.242205 -2.111490 -0.146519 17 8 0 0.654219 1.160487 -0.513459 18 1 0 0.213589 1.956411 -0.194924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532580 0.000000 3 H 2.168315 1.091559 0.000000 4 H 2.176002 1.094302 1.770665 0.000000 5 H 2.181062 1.092904 1.773529 1.765709 0.000000 6 C 1.532644 2.516683 3.468542 2.754928 2.786157 7 H 2.176078 3.471569 4.312059 3.741021 3.804481 8 H 2.180366 2.803154 3.805223 3.148520 2.628912 9 H 2.171943 2.729475 3.731477 2.512448 3.086296 10 C 1.537667 2.510885 2.731278 3.471634 2.790220 11 C 2.596781 3.916991 4.169319 4.752927 4.239847 12 H 3.524900 4.673365 4.771500 5.607496 4.885777 13 H 2.931621 4.322212 4.802638 5.060899 4.518457 14 H 2.833139 4.231151 4.399417 4.930677 4.786759 15 H 2.133190 2.670686 2.430179 3.671007 3.061349 16 H 2.145842 2.707040 3.027278 3.725641 2.533378 17 O 1.442927 2.427060 2.665803 2.710779 3.383686 18 H 1.974324 2.604576 2.948455 2.476699 3.610726 6 7 8 9 10 6 C 0.000000 7 H 1.090093 0.000000 8 H 1.093056 1.772669 0.000000 9 H 1.094317 1.766773 1.764696 0.000000 10 C 2.551057 2.825077 2.809527 3.498394 0.000000 11 C 3.106209 2.799470 3.444361 4.116196 1.529376 12 H 4.119681 3.838298 4.306854 5.159861 2.165173 13 H 2.868092 2.316400 3.058272 3.895294 2.188667 14 H 3.415854 2.968591 4.029524 4.266420 2.171958 15 H 3.468896 3.805716 3.788965 4.288226 1.094146 16 H 2.807333 3.217798 2.625210 3.786513 1.094704 17 O 2.431723 2.663073 3.385966 2.730939 2.370893 18 H 2.584767 2.893892 3.603303 2.474221 3.224382 11 12 13 14 15 11 C 0.000000 12 H 1.092520 0.000000 13 H 1.092208 1.759262 0.000000 14 H 1.090665 1.766839 1.767387 0.000000 15 H 2.152151 2.450389 3.075045 2.533658 0.000000 16 H 2.162907 2.517331 2.509505 3.072888 1.754788 17 O 2.933447 3.876814 3.431900 2.600689 2.582390 18 H 3.818675 4.805141 4.175722 3.455963 3.465459 16 17 18 16 H 0.000000 17 O 3.318168 0.000000 18 H 4.068290 0.963906 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430544 -0.005017 0.007910 2 6 0 -1.643237 -0.836583 -0.424151 3 1 0 -1.584896 -1.840502 0.000400 4 1 0 -2.573284 -0.373596 -0.080419 5 1 0 -1.697610 -0.921697 -1.512378 6 6 0 -0.534641 1.419368 -0.548226 7 1 0 0.280891 2.042751 -0.181342 8 1 0 -0.508614 1.419442 -1.640973 9 1 0 -1.477531 1.881651 -0.240361 10 6 0 0.864473 -0.710388 -0.427754 11 6 0 2.166071 -0.020295 -0.017139 12 1 0 3.024018 -0.639837 -0.288613 13 1 0 2.293722 0.945038 -0.511866 14 1 0 2.195509 0.144265 1.060639 15 1 0 0.842141 -1.716952 0.000597 16 1 0 0.834208 -0.832830 -1.515168 17 8 0 -0.373967 0.041459 1.448979 18 1 0 -1.169548 0.478086 1.773820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5276826 2.5798317 2.5204848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4285159783 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.77D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/672875/Gau-26410.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000254 0.000064 -0.000262 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.080435927 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000025546 -0.000009492 0.000011228 2 6 0.000001245 0.000010628 -0.000030354 3 1 -0.000006480 -0.000006351 -0.000005316 4 1 0.000000977 -0.000001134 0.000008585 5 1 -0.000004761 -0.000010960 0.000013371 6 6 -0.000025605 -0.000023138 -0.000000787 7 1 0.000013005 -0.000004507 -0.000004687 8 1 -0.000002994 0.000003766 0.000000401 9 1 0.000010617 0.000002758 0.000002006 10 6 -0.000010655 0.000044174 0.000024964 11 6 0.000003092 0.000016670 -0.000019363 12 1 -0.000000124 -0.000009357 0.000017968 13 1 -0.000003306 0.000008974 0.000000546 14 1 -0.000009822 -0.000000555 0.000004793 15 1 0.000003766 -0.000005557 -0.000006586 16 1 0.000000232 0.000007603 -0.000002871 17 8 0.000018224 -0.000058040 -0.000025932 18 1 -0.000012957 0.000034518 0.000012036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058040 RMS 0.000016083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064697 RMS 0.000011592 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.92D-07 DEPred=-5.20D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.13D-02 DXMaxT set to 6.85D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00230 0.00242 0.00260 0.00406 Eigenvalues --- 0.03480 0.04337 0.04587 0.05264 0.05338 Eigenvalues --- 0.05433 0.05475 0.05520 0.05551 0.06506 Eigenvalues --- 0.06869 0.08855 0.12532 0.14278 0.15549 Eigenvalues --- 0.15990 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.16114 0.16328 0.16455 0.16750 0.17630 Eigenvalues --- 0.23921 0.27437 0.28008 0.28617 0.31678 Eigenvalues --- 0.32944 0.34521 0.34734 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34939 Eigenvalues --- 0.35118 0.35517 0.50541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-8.24500691D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02342 0.05863 -0.05603 -0.03914 0.01312 Iteration 1 RMS(Cart)= 0.00046067 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89616 -0.00001 0.00003 -0.00009 -0.00006 2.89610 R2 2.89628 0.00001 0.00016 -0.00011 0.00005 2.89633 R3 2.90577 -0.00006 0.00007 -0.00021 -0.00014 2.90563 R4 2.72674 -0.00001 0.00001 -0.00004 -0.00003 2.72671 R5 2.06275 -0.00001 0.00001 -0.00003 -0.00002 2.06273 R6 2.06793 0.00000 0.00000 0.00001 0.00001 2.06794 R7 2.06529 0.00002 -0.00002 0.00005 0.00003 2.06532 R8 2.05998 0.00000 -0.00003 0.00004 0.00000 2.05998 R9 2.06558 -0.00000 -0.00001 -0.00000 -0.00001 2.06557 R10 2.06796 -0.00000 -0.00005 0.00004 -0.00001 2.06795 R11 2.89010 -0.00001 0.00018 -0.00017 0.00000 2.89011 R12 2.06764 0.00000 -0.00003 0.00002 -0.00001 2.06763 R13 2.06869 -0.00001 -0.00004 0.00001 -0.00002 2.06867 R14 2.06456 0.00000 -0.00001 0.00001 0.00001 2.06457 R15 2.06397 0.00000 -0.00005 0.00004 -0.00001 2.06397 R16 2.06106 -0.00001 0.00001 -0.00002 -0.00002 2.06104 R17 1.82152 0.00004 -0.00029 0.00037 0.00007 1.82159 A1 1.92647 -0.00000 -0.00001 0.00005 0.00004 1.92651 A2 1.91520 0.00001 -0.00007 0.00010 0.00003 1.91523 A3 1.90716 0.00001 0.00019 -0.00009 0.00010 1.90726 A4 1.96137 -0.00001 0.00004 -0.00007 -0.00003 1.96133 A5 1.91253 0.00001 -0.00003 0.00004 0.00002 1.91255 A6 1.83871 -0.00002 -0.00012 -0.00003 -0.00015 1.83856 A7 1.92526 -0.00001 0.00013 -0.00014 -0.00001 1.92525 A8 1.93305 0.00001 -0.00004 0.00013 0.00009 1.93315 A9 1.94157 0.00001 -0.00010 0.00009 -0.00000 1.94157 A10 1.88849 -0.00000 0.00005 -0.00004 0.00001 1.88850 A11 1.89474 -0.00000 -0.00000 -0.00005 -0.00005 1.89469 A12 1.87909 -0.00001 -0.00004 -0.00000 -0.00004 1.87905 A13 1.93749 -0.00002 -0.00000 -0.00011 -0.00011 1.93738 A14 1.94035 0.00001 -0.00007 0.00012 0.00005 1.94041 A15 1.92734 -0.00001 -0.00008 -0.00000 -0.00008 1.92726 A16 1.89506 0.00000 0.00006 -0.00001 0.00005 1.89512 A17 1.88425 0.00001 -0.00005 0.00008 0.00003 1.88428 A18 1.87731 0.00000 0.00015 -0.00009 0.00007 1.87738 A19 2.01940 -0.00002 0.00008 -0.00015 -0.00007 2.01933 A20 1.86910 0.00002 -0.00010 0.00019 0.00009 1.86919 A21 1.88543 0.00000 -0.00022 0.00019 -0.00003 1.88540 A22 1.90431 -0.00000 -0.00004 -0.00000 -0.00004 1.90427 A23 1.91845 0.00001 0.00002 -0.00001 0.00001 1.91846 A24 1.86025 -0.00000 0.00028 -0.00022 0.00005 1.86030 A25 1.92382 -0.00002 0.00008 -0.00020 -0.00012 1.92370 A26 1.95699 0.00000 -0.00003 0.00004 0.00001 1.95700 A27 1.93517 -0.00000 -0.00005 0.00003 -0.00002 1.93516 A28 1.87221 0.00001 0.00000 0.00006 0.00006 1.87227 A29 1.88590 0.00002 -0.00005 0.00014 0.00010 1.88599 A30 1.88715 -0.00000 0.00005 -0.00006 -0.00002 1.88713 A31 1.89526 0.00001 -0.00041 0.00044 0.00003 1.89529 D1 -3.10818 -0.00001 -0.00047 0.00011 -0.00036 -3.10854 D2 -1.01787 -0.00001 -0.00035 0.00006 -0.00029 -1.01817 D3 1.07131 -0.00000 -0.00049 0.00020 -0.00028 1.07103 D4 1.00411 -0.00001 -0.00046 0.00010 -0.00036 1.00375 D5 3.09442 -0.00000 -0.00034 0.00005 -0.00029 3.09413 D6 -1.09958 -0.00000 -0.00048 0.00020 -0.00028 -1.09986 D7 -1.00382 0.00001 -0.00038 0.00013 -0.00025 -1.00407 D8 1.08649 0.00001 -0.00027 0.00008 -0.00019 1.08630 D9 -3.10751 0.00001 -0.00040 0.00023 -0.00018 -3.10768 D10 3.06170 0.00000 0.00027 0.00032 0.00059 3.06229 D11 -1.10993 0.00000 0.00030 0.00032 0.00062 -1.10931 D12 0.97247 0.00001 0.00039 0.00029 0.00068 0.97315 D13 -1.07734 0.00001 0.00020 0.00043 0.00063 -1.07670 D14 1.03422 0.00001 0.00023 0.00043 0.00066 1.03488 D15 3.11662 0.00001 0.00032 0.00040 0.00072 3.11734 D16 0.96055 -0.00001 0.00006 0.00038 0.00043 0.96099 D17 3.07211 -0.00001 0.00009 0.00037 0.00046 3.07257 D18 -1.12868 -0.00001 0.00018 0.00035 0.00052 -1.12816 D19 -3.10312 -0.00000 0.00030 0.00020 0.00050 -3.10262 D20 -0.97596 -0.00000 0.00023 0.00024 0.00047 -0.97549 D21 1.02178 0.00000 0.00039 0.00017 0.00056 1.02234 D22 1.02958 0.00000 0.00034 0.00012 0.00046 1.03004 D23 -3.12645 -0.00000 0.00027 0.00016 0.00043 -3.12602 D24 -1.12870 0.00000 0.00043 0.00009 0.00052 -1.12818 D25 -1.05198 0.00000 0.00043 0.00013 0.00055 -1.05143 D26 1.07518 0.00000 0.00036 0.00016 0.00052 1.07570 D27 3.07292 0.00001 0.00052 0.00009 0.00061 3.07354 D28 -1.08528 -0.00000 0.00045 0.00014 0.00059 -1.08469 D29 1.02758 0.00001 0.00054 0.00016 0.00071 1.02829 D30 3.14134 -0.00000 0.00050 0.00008 0.00059 -3.14126 D31 3.05015 0.00001 0.00057 -0.00007 0.00051 3.05066 D32 -1.14859 0.00001 0.00061 -0.00011 0.00050 -1.14809 D33 0.96265 0.00000 0.00061 -0.00014 0.00048 0.96312 D34 0.94190 0.00000 0.00067 -0.00020 0.00047 0.94237 D35 3.02634 0.00000 0.00071 -0.00025 0.00046 3.02681 D36 -1.14561 -0.00000 0.00071 -0.00028 0.00044 -1.14517 D37 -1.09213 -0.00000 0.00035 0.00007 0.00042 -1.09170 D38 0.99232 -0.00000 0.00039 0.00003 0.00042 0.99274 D39 3.10355 -0.00000 0.00039 0.00000 0.00039 3.10395 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001937 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-4.052578D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056048 0.009130 -0.011150 2 6 0 0.001832 0.007971 1.520305 3 1 0 1.039102 0.010090 1.860226 4 1 0 -0.493272 0.894691 1.927869 5 1 0 -0.498244 -0.870992 1.934825 6 6 0 -1.511226 0.053638 -0.490266 7 1 0 -1.562753 0.135438 -1.576065 8 1 0 -2.055949 -0.842551 -0.182237 9 1 0 -2.028057 0.917845 -0.061842 10 6 0 0.704017 -1.209423 -0.560352 11 6 0 0.777608 -1.313474 -2.084411 12 1 0 1.411303 -2.154555 -2.375309 13 1 0 -0.204496 -1.476835 -2.533516 14 1 0 1.201285 -0.405831 -2.515933 15 1 0 1.719315 -1.164710 -0.154991 16 1 0 0.241859 -2.111500 -0.146813 17 8 0 0.653993 1.160278 -0.513837 18 1 0 0.213739 1.956312 -0.194939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532549 0.000000 3 H 2.168272 1.091549 0.000000 4 H 2.176046 1.094307 1.770667 0.000000 5 H 2.181048 1.092922 1.773500 1.765703 0.000000 6 C 1.532669 2.516710 3.468556 2.755173 2.786061 7 H 2.176022 3.471554 4.312013 3.741364 3.804264 8 H 2.180421 2.802945 3.804996 3.148415 2.628536 9 H 2.171901 2.729746 3.731733 2.512976 3.086574 10 C 1.537593 2.510826 2.731061 3.471605 2.790318 11 C 2.596666 3.916890 4.168977 4.752843 4.240029 12 H 3.524755 4.673215 4.771161 5.607374 4.885812 13 H 2.931290 4.322116 4.802339 5.060779 4.518784 14 H 2.833199 4.230974 4.398871 4.930543 4.786859 15 H 2.133191 2.670495 2.429803 3.670827 3.061236 16 H 2.145746 2.707223 3.027367 3.725843 2.533738 17 O 1.442911 2.427109 2.665974 2.710845 3.383733 18 H 1.974356 2.604420 2.948340 2.476533 3.610604 6 7 8 9 10 6 C 0.000000 7 H 1.090094 0.000000 8 H 1.093051 1.772699 0.000000 9 H 1.094311 1.766788 1.764729 0.000000 10 C 2.550987 2.824636 2.809801 3.498287 0.000000 11 C 3.106293 2.799117 3.445153 4.115985 1.529378 12 H 4.119548 3.837690 4.307291 5.159551 2.165086 13 H 2.867885 2.315384 3.059201 3.894746 2.188671 14 H 3.416454 2.969214 4.030687 4.266537 2.171942 15 H 3.468887 3.805497 3.789083 4.288183 1.094142 16 H 2.806971 3.216849 2.625149 3.786380 1.094691 17 O 2.431744 2.663191 3.386010 2.730653 2.370684 18 H 2.585129 2.894653 3.603510 2.474223 3.224248 11 12 13 14 15 11 C 0.000000 12 H 1.092523 0.000000 13 H 1.092205 1.759301 0.000000 14 H 1.090656 1.766895 1.767366 0.000000 15 H 2.152117 2.450404 3.075038 2.533437 0.000000 16 H 2.162905 2.517071 2.509658 3.072871 1.754809 17 O 2.932820 3.876430 3.430812 2.600118 2.582489 18 H 3.818319 4.804935 4.174969 3.455717 3.465420 16 17 18 16 H 0.000000 17 O 3.317995 0.000000 18 H 4.068194 0.963945 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430561 -0.005007 0.007895 2 6 0 -1.643316 -0.836505 -0.424011 3 1 0 -1.584618 -1.840625 -0.000010 4 1 0 -2.573327 -0.373871 -0.079689 5 1 0 -1.698154 -0.921125 -1.512271 6 6 0 -0.534832 1.419543 -0.547858 7 1 0 0.281172 2.042591 -0.181451 8 1 0 -0.509740 1.419900 -1.640621 9 1 0 -1.477353 1.881902 -0.238997 10 6 0 0.864325 -0.710151 -0.428265 11 6 0 2.165939 -0.020351 -0.017199 12 1 0 3.023813 -0.639589 -0.289600 13 1 0 2.293367 0.945534 -0.510899 14 1 0 2.195580 0.143055 1.060739 15 1 0 0.842039 -1.717000 -0.000593 16 1 0 0.834007 -0.831800 -1.515754 17 8 0 -0.373374 0.041092 1.448935 18 1 0 -1.169123 0.477114 1.774295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278039 2.5800347 2.5206670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4337295412 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.77D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/672875/Gau-26410.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000170 -0.000099 -0.000006 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.080435972 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000016641 -0.000002989 -0.000001363 2 6 -0.000006478 0.000004306 -0.000012425 3 1 0.000000634 -0.000000954 -0.000001215 4 1 0.000000339 -0.000001434 0.000002440 5 1 -0.000000269 -0.000003437 0.000005969 6 6 -0.000002077 -0.000006995 -0.000001100 7 1 0.000001520 -0.000000514 -0.000000398 8 1 -0.000001385 0.000002116 0.000000211 9 1 0.000001987 0.000000736 0.000001862 10 6 -0.000014612 0.000019120 0.000011311 11 6 0.000007305 0.000002369 -0.000009393 12 1 -0.000001952 -0.000004037 0.000005790 13 1 -0.000001345 0.000002378 -0.000001289 14 1 -0.000006046 -0.000001686 0.000001779 15 1 0.000003795 -0.000005966 -0.000002136 16 1 0.000003168 -0.000005125 -0.000000210 17 8 -0.000004415 -0.000001402 0.000001350 18 1 0.000003191 0.000003515 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019120 RMS 0.000005661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012803 RMS 0.000002853 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.55D-08 DEPred=-4.05D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.10D-03 DXMaxT set to 6.85D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00229 0.00244 0.00272 0.00405 Eigenvalues --- 0.03477 0.04449 0.04641 0.05269 0.05338 Eigenvalues --- 0.05399 0.05488 0.05519 0.05532 0.06495 Eigenvalues --- 0.07003 0.08813 0.12543 0.14398 0.15401 Eigenvalues --- 0.15653 0.15993 0.16000 0.16000 0.16014 Eigenvalues --- 0.16115 0.16216 0.16339 0.16640 0.17799 Eigenvalues --- 0.23925 0.27305 0.28023 0.28439 0.31194 Eigenvalues --- 0.32871 0.34611 0.34733 0.34746 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34840 0.34956 Eigenvalues --- 0.35100 0.35461 0.51364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.59230890D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17247 -0.12645 -0.06130 0.01252 0.00408 RFO-DIIS coefs: -0.00133 Iteration 1 RMS(Cart)= 0.00008811 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89610 -0.00001 -0.00002 -0.00000 -0.00003 2.89607 R2 2.89633 -0.00000 0.00001 0.00000 0.00001 2.89633 R3 2.90563 -0.00001 -0.00001 -0.00004 -0.00005 2.90558 R4 2.72671 0.00000 -0.00000 0.00000 0.00000 2.72671 R5 2.06273 0.00000 -0.00001 0.00001 -0.00000 2.06273 R6 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R7 2.06532 0.00001 0.00001 0.00001 0.00002 2.06534 R8 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R9 2.06557 -0.00000 -0.00001 0.00000 -0.00000 2.06556 R10 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 R11 2.89011 0.00000 -0.00001 0.00003 0.00002 2.89013 R12 2.06763 0.00000 -0.00001 0.00001 0.00001 2.06764 R13 2.06867 0.00000 -0.00001 0.00001 0.00001 2.06867 R14 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R15 2.06397 0.00000 0.00000 -0.00000 0.00000 2.06397 R16 2.06104 -0.00000 -0.00001 -0.00001 -0.00001 2.06103 R17 1.82159 0.00000 0.00003 -0.00003 0.00000 1.82159 A1 1.92651 -0.00000 -0.00001 -0.00001 -0.00002 1.92649 A2 1.91523 0.00000 0.00002 -0.00002 0.00000 1.91523 A3 1.90726 0.00000 -0.00002 0.00005 0.00003 1.90729 A4 1.96133 -0.00000 0.00001 -0.00004 -0.00003 1.96131 A5 1.91255 0.00000 -0.00001 0.00002 0.00001 1.91256 A6 1.83856 0.00000 0.00001 -0.00000 0.00001 1.83857 A7 1.92525 -0.00000 0.00001 -0.00004 -0.00003 1.92522 A8 1.93315 0.00000 0.00003 0.00001 0.00004 1.93319 A9 1.94157 0.00001 -0.00002 0.00006 0.00004 1.94160 A10 1.88850 -0.00000 -0.00000 0.00000 -0.00000 1.88849 A11 1.89469 -0.00000 -0.00001 -0.00002 -0.00003 1.89466 A12 1.87905 -0.00000 -0.00001 -0.00001 -0.00002 1.87904 A13 1.93738 -0.00000 -0.00002 0.00001 -0.00001 1.93737 A14 1.94041 0.00000 -0.00000 0.00003 0.00003 1.94043 A15 1.92726 -0.00000 -0.00002 -0.00002 -0.00004 1.92722 A16 1.89512 -0.00000 0.00002 -0.00000 0.00001 1.89513 A17 1.88428 0.00000 0.00001 0.00000 0.00001 1.88429 A18 1.87738 -0.00000 0.00002 -0.00001 0.00000 1.87738 A19 2.01933 -0.00000 -0.00001 0.00003 0.00002 2.01935 A20 1.86919 0.00001 0.00003 0.00003 0.00006 1.86925 A21 1.88540 0.00000 0.00001 0.00002 0.00003 1.88543 A22 1.90427 -0.00000 -0.00002 -0.00003 -0.00005 1.90422 A23 1.91846 -0.00000 -0.00001 -0.00001 -0.00003 1.91843 A24 1.86030 -0.00000 0.00001 -0.00004 -0.00004 1.86026 A25 1.92370 -0.00001 -0.00005 -0.00001 -0.00006 1.92364 A26 1.95700 0.00000 0.00001 -0.00001 0.00001 1.95700 A27 1.93516 0.00000 -0.00001 0.00002 0.00001 1.93516 A28 1.87227 0.00000 0.00002 -0.00001 0.00001 1.87228 A29 1.88599 0.00001 0.00003 0.00003 0.00006 1.88606 A30 1.88713 -0.00000 0.00000 -0.00003 -0.00003 1.88710 A31 1.89529 0.00001 0.00005 -0.00000 0.00005 1.89533 D1 -3.10854 -0.00000 0.00011 -0.00003 0.00008 -3.10846 D2 -1.01817 -0.00000 0.00013 -0.00005 0.00008 -1.01808 D3 1.07103 -0.00000 0.00013 -0.00002 0.00011 1.07114 D4 1.00375 0.00000 0.00009 0.00003 0.00013 1.00388 D5 3.09413 0.00000 0.00012 0.00001 0.00013 3.09426 D6 -1.09986 0.00000 0.00011 0.00005 0.00016 -1.09970 D7 -1.00407 -0.00000 0.00008 0.00002 0.00010 -1.00397 D8 1.08630 -0.00000 0.00010 0.00000 0.00010 1.08640 D9 -3.10768 0.00000 0.00009 0.00004 0.00013 -3.10755 D10 3.06229 0.00000 0.00007 0.00002 0.00009 3.06238 D11 -1.10931 0.00000 0.00008 0.00004 0.00012 -1.10919 D12 0.97315 0.00000 0.00008 0.00003 0.00011 0.97326 D13 -1.07670 -0.00000 0.00009 -0.00003 0.00006 -1.07665 D14 1.03488 0.00000 0.00010 -0.00002 0.00009 1.03496 D15 3.11734 0.00000 0.00011 -0.00003 0.00008 3.11742 D16 0.96099 -0.00000 0.00010 -0.00005 0.00006 0.96104 D17 3.07257 0.00000 0.00011 -0.00003 0.00009 3.07266 D18 -1.12816 -0.00000 0.00012 -0.00004 0.00008 -1.12808 D19 -3.10262 -0.00000 0.00001 -0.00003 -0.00003 -3.10264 D20 -0.97549 -0.00000 -0.00000 -0.00003 -0.00003 -0.97552 D21 1.02234 -0.00000 0.00002 -0.00005 -0.00003 1.02232 D22 1.03004 0.00000 -0.00000 0.00002 0.00002 1.03006 D23 -3.12602 -0.00000 -0.00001 0.00003 0.00002 -3.12600 D24 -1.12818 0.00000 0.00001 0.00001 0.00002 -1.12816 D25 -1.05143 0.00000 0.00000 0.00002 0.00002 -1.05141 D26 1.07570 -0.00000 -0.00001 0.00002 0.00002 1.07571 D27 3.07354 0.00000 0.00002 -0.00000 0.00002 3.07355 D28 -1.08469 0.00000 0.00020 -0.00000 0.00020 -1.08449 D29 1.02829 0.00000 0.00017 0.00002 0.00019 1.02848 D30 -3.14126 -0.00000 0.00018 -0.00001 0.00017 -3.14109 D31 3.05066 0.00000 0.00014 0.00003 0.00018 3.05084 D32 -1.14809 0.00000 0.00014 0.00002 0.00016 -1.14793 D33 0.96312 -0.00000 0.00014 -0.00001 0.00013 0.96325 D34 0.94237 -0.00000 0.00013 -0.00001 0.00012 0.94249 D35 3.02681 -0.00000 0.00013 -0.00002 0.00010 3.02691 D36 -1.14517 -0.00000 0.00013 -0.00005 0.00008 -1.14509 D37 -1.09170 0.00000 0.00014 0.00007 0.00021 -1.09149 D38 0.99274 0.00000 0.00014 0.00005 0.00019 0.99293 D39 3.10395 0.00000 0.00014 0.00003 0.00017 3.10411 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.165321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5327 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5376 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4429 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0943 -DE/DX = 0.0 ! ! R11 R(10,11) 1.5294 -DE/DX = 0.0 ! ! R12 R(10,15) 1.0941 -DE/DX = 0.0 ! ! R13 R(10,16) 1.0947 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0925 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0922 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3808 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.7343 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.2781 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.3762 -DE/DX = 0.0 ! ! A5 A(6,1,17) 109.5808 -DE/DX = 0.0 ! ! A6 A(10,1,17) 105.3415 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3086 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7612 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.2436 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2029 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5575 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6618 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.0037 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.1771 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.4237 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5822 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9612 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5659 -DE/DX = 0.0 ! ! A19 A(1,10,11) 115.6991 -DE/DX = 0.0 ! ! A20 A(1,10,15) 107.0966 -DE/DX = 0.0 ! ! A21 A(1,10,16) 108.0253 -DE/DX = 0.0 ! ! A22 A(11,10,15) 109.1065 -DE/DX = 0.0 ! ! A23 A(11,10,16) 109.9198 -DE/DX = 0.0 ! ! A24 A(15,10,16) 106.5874 -DE/DX = 0.0 ! ! A25 A(10,11,12) 110.2199 -DE/DX = 0.0 ! ! A26 A(10,11,13) 112.1276 -DE/DX = 0.0 ! ! A27 A(10,11,14) 110.8762 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.2731 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.0594 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.1246 -DE/DX = 0.0 ! ! A31 A(1,17,18) 108.5919 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.1062 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.3366 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.3656 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 57.5108 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.2804 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -63.0174 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -57.529 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) 62.2406 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -178.0572 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 175.4563 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -63.559 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 55.7573 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -61.6906 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.2941 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 178.6104 -DE/DX = 0.0 ! ! D16 D(17,1,6,7) 55.0605 -DE/DX = 0.0 ! ! D17 D(17,1,6,8) 176.0452 -DE/DX = 0.0 ! ! D18 D(17,1,6,9) -64.6385 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.7669 -DE/DX = 0.0 ! ! D20 D(2,1,10,15) -55.8917 -DE/DX = 0.0 ! ! D21 D(2,1,10,16) 58.576 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.017 -DE/DX = 0.0 ! ! D23 D(6,1,10,15) -179.1078 -DE/DX = 0.0 ! ! D24 D(6,1,10,16) -64.6401 -DE/DX = 0.0 ! ! D25 D(17,1,10,11) -60.2422 -DE/DX = 0.0 ! ! D26 D(17,1,10,15) 61.633 -DE/DX = 0.0 ! ! D27 D(17,1,10,16) 176.1006 -DE/DX = 0.0 ! ! D28 D(2,1,17,18) -62.1481 -DE/DX = 0.0 ! ! D29 D(6,1,17,18) 58.9166 -DE/DX = 0.0 ! ! D30 D(10,1,17,18) -179.9809 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 174.7898 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) -65.7807 -DE/DX = 0.0 ! ! D33 D(1,10,11,14) 55.1828 -DE/DX = 0.0 ! ! D34 D(15,10,11,12) 53.9937 -DE/DX = 0.0 ! ! D35 D(15,10,11,13) 173.4232 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) -65.6133 -DE/DX = 0.0 ! ! D37 D(16,10,11,12) -62.55 -DE/DX = 0.0 ! ! D38 D(16,10,11,13) 56.8795 -DE/DX = 0.0 ! ! D39 D(16,10,11,14) 177.8431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056048 0.009130 -0.011150 2 6 0 0.001832 0.007971 1.520305 3 1 0 1.039102 0.010090 1.860226 4 1 0 -0.493272 0.894691 1.927869 5 1 0 -0.498244 -0.870992 1.934825 6 6 0 -1.511226 0.053638 -0.490266 7 1 0 -1.562753 0.135438 -1.576065 8 1 0 -2.055949 -0.842551 -0.182237 9 1 0 -2.028057 0.917845 -0.061842 10 6 0 0.704017 -1.209423 -0.560352 11 6 0 0.777608 -1.313474 -2.084411 12 1 0 1.411303 -2.154555 -2.375309 13 1 0 -0.204496 -1.476835 -2.533516 14 1 0 1.201285 -0.405831 -2.515933 15 1 0 1.719315 -1.164710 -0.154991 16 1 0 0.241859 -2.111500 -0.146813 17 8 0 0.653993 1.160278 -0.513837 18 1 0 0.213739 1.956312 -0.194939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532549 0.000000 3 H 2.168272 1.091549 0.000000 4 H 2.176046 1.094307 1.770667 0.000000 5 H 2.181048 1.092922 1.773500 1.765703 0.000000 6 C 1.532669 2.516710 3.468556 2.755173 2.786061 7 H 2.176022 3.471554 4.312013 3.741364 3.804264 8 H 2.180421 2.802945 3.804996 3.148415 2.628536 9 H 2.171901 2.729746 3.731733 2.512976 3.086574 10 C 1.537593 2.510826 2.731061 3.471605 2.790318 11 C 2.596666 3.916890 4.168977 4.752843 4.240029 12 H 3.524755 4.673215 4.771161 5.607374 4.885812 13 H 2.931290 4.322116 4.802339 5.060779 4.518784 14 H 2.833199 4.230974 4.398871 4.930543 4.786859 15 H 2.133191 2.670495 2.429803 3.670827 3.061236 16 H 2.145746 2.707223 3.027367 3.725843 2.533738 17 O 1.442911 2.427109 2.665974 2.710845 3.383733 18 H 1.974356 2.604420 2.948340 2.476533 3.610604 6 7 8 9 10 6 C 0.000000 7 H 1.090094 0.000000 8 H 1.093051 1.772699 0.000000 9 H 1.094311 1.766788 1.764729 0.000000 10 C 2.550987 2.824636 2.809801 3.498287 0.000000 11 C 3.106293 2.799117 3.445153 4.115985 1.529378 12 H 4.119548 3.837690 4.307291 5.159551 2.165086 13 H 2.867885 2.315384 3.059201 3.894746 2.188671 14 H 3.416454 2.969214 4.030687 4.266537 2.171942 15 H 3.468887 3.805497 3.789083 4.288183 1.094142 16 H 2.806971 3.216849 2.625149 3.786380 1.094691 17 O 2.431744 2.663191 3.386010 2.730653 2.370684 18 H 2.585129 2.894653 3.603510 2.474223 3.224248 11 12 13 14 15 11 C 0.000000 12 H 1.092523 0.000000 13 H 1.092205 1.759301 0.000000 14 H 1.090656 1.766895 1.767366 0.000000 15 H 2.152117 2.450404 3.075038 2.533437 0.000000 16 H 2.162905 2.517071 2.509658 3.072871 1.754809 17 O 2.932820 3.876430 3.430812 2.600118 2.582489 18 H 3.818319 4.804935 4.174969 3.455717 3.465420 16 17 18 16 H 0.000000 17 O 3.317995 0.000000 18 H 4.068194 0.963945 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430561 -0.005007 0.007895 2 6 0 -1.643316 -0.836505 -0.424011 3 1 0 -1.584618 -1.840625 -0.000010 4 1 0 -2.573327 -0.373871 -0.079689 5 1 0 -1.698154 -0.921125 -1.512271 6 6 0 -0.534832 1.419543 -0.547858 7 1 0 0.281172 2.042591 -0.181451 8 1 0 -0.509740 1.419900 -1.640621 9 1 0 -1.477353 1.881902 -0.238997 10 6 0 0.864325 -0.710151 -0.428265 11 6 0 2.165939 -0.020351 -0.017199 12 1 0 3.023813 -0.639589 -0.289600 13 1 0 2.293367 0.945534 -0.510899 14 1 0 2.195580 0.143055 1.060739 15 1 0 0.842039 -1.717000 -0.000593 16 1 0 0.834007 -0.831800 -1.515754 17 8 0 -0.373374 0.041092 1.448935 18 1 0 -1.169123 0.477114 1.774295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278039 2.5800347 2.5206670 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11869 -10.22868 -10.16322 -10.16089 -10.16038 Alpha occ. eigenvalues -- -10.15106 -1.02098 -0.80033 -0.73588 -0.69592 Alpha occ. eigenvalues -- -0.63456 -0.56640 -0.49373 -0.46529 -0.44369 Alpha occ. eigenvalues -- -0.42574 -0.41685 -0.40187 -0.38749 -0.36749 Alpha occ. eigenvalues -- -0.35425 -0.34586 -0.33646 -0.31686 -0.27649 Alpha virt. eigenvalues -- -0.00405 0.02002 0.02532 0.03155 0.04195 Alpha virt. eigenvalues -- 0.05039 0.05724 0.06147 0.06594 0.08070 Alpha virt. eigenvalues -- 0.08461 0.09679 0.10074 0.10363 0.10635 Alpha virt. eigenvalues -- 0.12034 0.13668 0.14494 0.16312 0.17136 Alpha virt. eigenvalues -- 0.17876 0.18353 0.18754 0.19442 0.20125 Alpha virt. eigenvalues -- 0.21779 0.22741 0.23183 0.23561 0.24698 Alpha virt. eigenvalues -- 0.24890 0.25372 0.26155 0.27119 0.27517 Alpha virt. eigenvalues -- 0.28391 0.29840 0.33175 0.33361 0.34206 Alpha virt. eigenvalues -- 0.37125 0.40057 0.40702 0.41999 0.43641 Alpha virt. eigenvalues -- 0.46247 0.46646 0.48170 0.50607 0.51915 Alpha virt. eigenvalues -- 0.53002 0.55072 0.55564 0.58096 0.58872 Alpha virt. eigenvalues -- 0.59179 0.60670 0.61705 0.62668 0.62708 Alpha virt. eigenvalues -- 0.63939 0.64760 0.66143 0.68572 0.70894 Alpha virt. eigenvalues -- 0.72472 0.73087 0.73375 0.73745 0.75226 Alpha virt. eigenvalues -- 0.80588 0.84596 0.87511 0.88085 0.90746 Alpha virt. eigenvalues -- 0.93905 0.94644 0.98683 1.00273 1.05663 Alpha virt. eigenvalues -- 1.07040 1.07210 1.08722 1.11228 1.13368 Alpha virt. eigenvalues -- 1.15163 1.16622 1.19152 1.21121 1.22492 Alpha virt. eigenvalues -- 1.23578 1.24796 1.27395 1.29216 1.32011 Alpha virt. eigenvalues -- 1.34258 1.37385 1.39295 1.42353 1.45842 Alpha virt. eigenvalues -- 1.47325 1.48751 1.49700 1.51697 1.54312 Alpha virt. eigenvalues -- 1.64106 1.67500 1.74559 1.76133 1.79107 Alpha virt. eigenvalues -- 1.80775 1.82525 1.86714 1.87564 1.90108 Alpha virt. eigenvalues -- 1.90819 1.93727 2.01065 2.04149 2.08041 Alpha virt. eigenvalues -- 2.09517 2.11661 2.18517 2.20561 2.22449 Alpha virt. eigenvalues -- 2.23161 2.27053 2.30645 2.31062 2.32062 Alpha virt. eigenvalues -- 2.35056 2.36276 2.37301 2.38019 2.38792 Alpha virt. eigenvalues -- 2.40470 2.42727 2.43836 2.47912 2.48611 Alpha virt. eigenvalues -- 2.50780 2.52376 2.63432 2.65194 2.66894 Alpha virt. eigenvalues -- 2.70162 2.72413 2.74040 2.76587 2.79749 Alpha virt. eigenvalues -- 2.86995 2.87867 2.88422 2.91987 2.97963 Alpha virt. eigenvalues -- 2.98727 3.10777 3.18719 3.22663 3.23943 Alpha virt. eigenvalues -- 3.25652 3.27391 3.31593 3.33613 3.36443 Alpha virt. eigenvalues -- 3.40020 3.43481 3.45675 3.47527 3.54469 Alpha virt. eigenvalues -- 3.56322 3.56938 3.58115 3.60798 3.62870 Alpha virt. eigenvalues -- 3.64802 3.67626 3.68637 3.75820 3.82239 Alpha virt. eigenvalues -- 3.83504 3.88123 3.89944 3.97665 4.12987 Alpha virt. eigenvalues -- 4.20827 4.22342 4.24637 4.25462 4.27177 Alpha virt. eigenvalues -- 4.29888 4.35854 4.44664 4.51058 4.57620 Alpha virt. eigenvalues -- 5.18182 5.44952 5.82014 6.92362 7.04183 Alpha virt. eigenvalues -- 7.09647 7.20274 7.36550 23.78868 23.94349 Alpha virt. eigenvalues -- 23.98808 24.03493 24.09319 50.02419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943891 0.108697 -0.067484 -0.012876 0.003895 0.130673 2 C 0.108697 5.343733 0.436324 0.392701 0.396177 -0.004983 3 H -0.067484 0.436324 0.550557 -0.026481 -0.030398 0.020703 4 H -0.012876 0.392701 -0.026481 0.579757 -0.032396 -0.027269 5 H 0.003895 0.396177 -0.030398 -0.032396 0.559265 -0.013037 6 C 0.130673 -0.004983 0.020703 -0.027269 -0.013037 5.260227 7 H -0.048293 0.017882 -0.000396 -0.000149 -0.000036 0.425377 8 H -0.020565 -0.018593 -0.000006 0.000374 0.000300 0.418497 9 H 0.006739 -0.032583 -0.000013 0.002550 -0.000021 0.385904 10 C 0.220710 0.027302 -0.009846 0.020260 -0.018215 -0.079507 11 C 0.072268 -0.117478 -0.002214 0.001205 0.002031 0.009218 12 H 0.010465 0.002798 -0.000027 0.000016 -0.000017 0.000430 13 H -0.023235 0.001293 0.000017 -0.000009 0.000034 0.003944 14 H 0.013179 -0.004702 0.000029 -0.000014 0.000005 -0.005432 15 H -0.032908 -0.014951 0.003630 -0.000007 0.000445 0.020476 16 H -0.029600 -0.013939 -0.000065 -0.000057 0.000913 -0.009315 17 O 0.163005 0.014163 -0.006968 -0.011574 0.008148 0.009084 18 H 0.064924 -0.038370 -0.000294 0.003525 -0.000195 -0.030265 7 8 9 10 11 12 1 C -0.048293 -0.020565 0.006739 0.220710 0.072268 0.010465 2 C 0.017882 -0.018593 -0.032583 0.027302 -0.117478 0.002798 3 H -0.000396 -0.000006 -0.000013 -0.009846 -0.002214 -0.000027 4 H -0.000149 0.000374 0.002550 0.020260 0.001205 0.000016 5 H -0.000036 0.000300 -0.000021 -0.018215 0.002031 -0.000017 6 C 0.425377 0.418497 0.385904 -0.079507 0.009218 0.000430 7 H 0.550751 -0.029806 -0.027452 -0.013216 -0.001063 0.000073 8 H -0.029806 0.556978 -0.031513 -0.007736 0.002515 -0.000061 9 H -0.027452 -0.031513 0.578785 0.015607 0.000908 0.000013 10 C -0.013216 -0.007736 0.015607 5.316834 0.015708 -0.030319 11 C -0.001063 0.002515 0.000908 0.015708 5.312639 0.393861 12 H 0.000073 -0.000061 0.000013 -0.030319 0.393861 0.579843 13 H -0.001042 0.000034 0.000112 -0.032714 0.416556 -0.030666 14 H 0.000637 -0.000037 -0.000100 -0.069948 0.452187 -0.028245 15 H -0.000212 -0.000002 -0.000342 0.398769 -0.029577 -0.006939 16 H 0.000126 -0.000126 -0.000154 0.421975 -0.031051 -0.004788 17 O -0.003963 0.008266 -0.010651 -0.121493 -0.004127 -0.000057 18 H -0.001196 -0.000106 0.003093 0.022350 0.000930 0.000077 13 14 15 16 17 18 1 C -0.023235 0.013179 -0.032908 -0.029600 0.163005 0.064924 2 C 0.001293 -0.004702 -0.014951 -0.013939 0.014163 -0.038370 3 H 0.000017 0.000029 0.003630 -0.000065 -0.006968 -0.000294 4 H -0.000009 -0.000014 -0.000007 -0.000057 -0.011574 0.003525 5 H 0.000034 0.000005 0.000445 0.000913 0.008148 -0.000195 6 C 0.003944 -0.005432 0.020476 -0.009315 0.009084 -0.030265 7 H -0.001042 0.000637 -0.000212 0.000126 -0.003963 -0.001196 8 H 0.000034 -0.000037 -0.000002 -0.000126 0.008266 -0.000106 9 H 0.000112 -0.000100 -0.000342 -0.000154 -0.010651 0.003093 10 C -0.032714 -0.069948 0.398769 0.421975 -0.121493 0.022350 11 C 0.416556 0.452187 -0.029577 -0.031051 -0.004127 0.000930 12 H -0.030666 -0.028245 -0.006939 -0.004788 -0.000057 0.000077 13 H 0.591280 -0.033258 0.007969 -0.008054 -0.000622 0.000038 14 H -0.033258 0.534684 -0.004534 0.006798 -0.003240 -0.000564 15 H 0.007969 -0.004534 0.597639 -0.039356 -0.007756 0.000363 16 H -0.008054 0.006798 -0.039356 0.599574 0.008710 -0.000661 17 O -0.000622 -0.003240 -0.007756 0.008710 8.184992 0.238603 18 H 0.000038 -0.000564 0.000363 -0.000661 0.238603 0.488447 Mulliken charges: 1 1 C 0.496514 2 C -0.495472 3 H 0.132931 4 H 0.110443 5 H 0.123101 6 C -0.514724 7 H 0.131977 8 H 0.121587 9 H 0.109119 10 C -0.076521 11 C -0.494516 12 H 0.113542 13 H 0.108322 14 H 0.142556 15 H 0.107290 16 H 0.099070 17 O -0.464521 18 H 0.249302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.496514 2 C -0.128998 6 C -0.152042 10 C 0.129840 11 C -0.130096 17 O -0.215219 Electronic spatial extent (au): = 663.7892 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0852 Y= 0.5116 Z= -1.0110 Tot= 1.5689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9610 YY= -40.3964 ZZ= -41.5555 XY= -1.2904 XZ= -2.0892 YZ= 1.2774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3433 YY= -0.0921 ZZ= -1.2512 XY= -1.2904 XZ= -2.0892 YZ= 1.2774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6283 YYY= -0.9120 ZZZ= 3.6060 XYY= -0.2014 XXY= 1.4935 XXZ= 6.4408 XZZ= -4.8440 YZZ= 2.8725 YYZ= 3.0114 XYZ= -2.1579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.5316 YYYY= -238.8402 ZZZZ= -182.9886 XXXY= -9.7480 XXXZ= -11.7454 YYYX= 0.6381 YYYZ= 0.1625 ZZZX= -10.2126 ZZZY= 7.0084 XXYY= -120.7267 XXZZ= -108.0713 YYZZ= -73.0194 XXYZ= 3.5211 YYXZ= -3.2308 ZZXY= -3.7762 N-N= 2.674337295412D+02 E-N=-1.170488941782D+03 KE= 2.718348175899D+02 B after Tr= 0.029686 0.003851 0.020649 Rot= 0.999999 -0.001167 0.000599 0.000761 Ang= -0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 C,10,B10,1,A9,2,D8,0 H,11,B11,10,A10,1,D9,0 H,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 H,10,B14,1,A13,2,D12,0 H,10,B15,1,A14,2,D13,0 O,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 Variables: B1=1.53254945 B2=1.09154869 B3=1.09430716 B4=1.09292182 B5=1.53266946 B6=1.09009448 B7=1.09305083 B8=1.09431083 B9=1.53759329 B10=1.52937806 B11=1.09252304 B12=1.09220468 B13=1.09065616 B14=1.0941421 B15=1.0946913 B16=1.44291077 B17=0.9639454 A1=110.3086496 A2=110.76118726 A3=111.2435601 A4=110.38083974 A5=111.00368312 A6=111.17711187 A7=110.42367358 A8=109.73431961 A9=115.69909479 A10=110.21987299 A11=112.12756312 A12=110.87624293 A13=107.09661138 A14=108.02534047 A15=109.27811557 A16=108.59185796 D1=119.7696105 D2=-120.52818413 D3=-178.10622988 D4=175.45634439 D5=-63.55897251 D6=55.75732553 D7=57.51077303 D8=-177.76691024 D9=174.78978455 D10=-65.78068955 D11=55.18282653 D12=-55.89169059 D13=58.57595247 D14=-57.52900554 D15=-62.1481221 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C5H12O1\BESSELMAN\25-De c-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H12O UW -Bootcamp tert-amyl alcohol\\0,1\C,-0.0560480089,0.0091303407,-0.01115 03023\C,0.0018323278,0.007970835,1.520305328\H,1.0391017116,0.01009020 75,1.8602263258\H,-0.493271763,0.8946906546,1.9278688885\H,-0.49824424 02,-0.8709917502,1.9348246869\C,-1.5112260806,0.0536377711,-0.49026566 87\H,-1.5627533775,0.1354382531,-1.5760647226\H,-2.0559490805,-0.84255 14423,-0.1822366621\H,-2.0280571823,0.9178452596,-0.061841565\C,0.7040 171972,-1.2094225682,-0.5603522865\C,0.7776078196,-1.3134744983,-2.084 4109645\H,1.411302593,-2.1545546084,-2.3753092007\H,-0.2044964091,-1.4 768354349,-2.5335162476\H,1.2012851649,-0.4058309261,-2.5159332772\H,1 .7193149538,-1.1647099673,-0.1549905003\H,0.2418585318,-2.1115002,-0.1 468134663\O,0.6539925591,1.1602775384,-0.5138370804\H,0.2137387273,1.9 563122219,-0.1949388429\\Version=ES64L-G16RevC.01\State=1-A\HF=-273.08 0436\RMSD=6.073e-09\RMSF=5.661e-06\Dipole=-0.4994154,-0.0458955,0.3598 211\Quadrupole=-0.9586532,1.6638269,-0.7051737,-1.480339,0.159296,0.92 72169\PG=C01 [X(C5H12O1)]\\@ The archive entry for this job was punched. THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 56 minutes 9.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 42.8 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 05:58:41 2021. 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-13362/672875/Gau-26410.chk" ------------------------------------ C5H12O UW-Bootcamp tert-amyl alcohol ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0560480089,0.0091303407,-0.0111503023 C,0,0.0018323278,0.007970835,1.520305328 H,0,1.0391017116,0.0100902075,1.8602263258 H,0,-0.493271763,0.8946906546,1.9278688885 H,0,-0.4982442402,-0.8709917502,1.9348246869 C,0,-1.5112260806,0.0536377711,-0.4902656687 H,0,-1.5627533775,0.1354382531,-1.5760647226 H,0,-2.0559490805,-0.8425514423,-0.1822366621 H,0,-2.0280571823,0.9178452596,-0.061841565 C,0,0.7040171972,-1.2094225682,-0.5603522865 C,0,0.7776078196,-1.3134744983,-2.0844109645 H,0,1.411302593,-2.1545546084,-2.3753092007 H,0,-0.2044964091,-1.4768354349,-2.5335162476 H,0,1.2012851649,-0.4058309261,-2.5159332772 H,0,1.7193149538,-1.1647099673,-0.1549905003 H,0,0.2418585318,-2.1115002,-0.1468134663 O,0,0.6539925591,1.1602775384,-0.5138370804 H,0,0.2137387273,1.9563122219,-0.1949388429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5327 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5376 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.4429 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0943 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0943 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.5294 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0922 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9639 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.3808 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.7343 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.2781 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 112.3762 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 109.5808 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 105.3415 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.3086 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.7612 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.2436 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2029 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5575 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.6618 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.0037 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 111.1771 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.4237 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.5822 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.9612 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.5659 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 115.6991 calculate D2E/DX2 analytically ! ! A20 A(1,10,15) 107.0966 calculate D2E/DX2 analytically ! ! A21 A(1,10,16) 108.0253 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 109.1065 calculate D2E/DX2 analytically ! ! A23 A(11,10,16) 109.9198 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 106.5874 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 110.2199 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 112.1276 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 110.8762 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.2731 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.0594 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.1246 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 108.5919 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -178.1062 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -58.3366 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.3656 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 57.5108 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 177.2804 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -63.0174 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -57.529 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,4) 62.2406 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,5) -178.0572 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 175.4563 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -63.559 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 55.7573 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -61.6906 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 59.2941 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 178.6104 calculate D2E/DX2 analytically ! ! D16 D(17,1,6,7) 55.0605 calculate D2E/DX2 analytically ! ! D17 D(17,1,6,8) 176.0452 calculate D2E/DX2 analytically ! ! D18 D(17,1,6,9) -64.6385 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -177.7669 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,15) -55.8917 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,16) 58.576 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 59.017 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,15) -179.1078 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,16) -64.6401 calculate D2E/DX2 analytically ! ! D25 D(17,1,10,11) -60.2422 calculate D2E/DX2 analytically ! ! D26 D(17,1,10,15) 61.633 calculate D2E/DX2 analytically ! ! D27 D(17,1,10,16) 176.1006 calculate D2E/DX2 analytically ! ! D28 D(2,1,17,18) -62.1481 calculate D2E/DX2 analytically ! ! D29 D(6,1,17,18) 58.9166 calculate D2E/DX2 analytically ! ! D30 D(10,1,17,18) -179.9809 calculate D2E/DX2 analytically ! ! D31 D(1,10,11,12) 174.7898 calculate D2E/DX2 analytically ! ! D32 D(1,10,11,13) -65.7807 calculate D2E/DX2 analytically ! ! D33 D(1,10,11,14) 55.1828 calculate D2E/DX2 analytically ! ! D34 D(15,10,11,12) 53.9937 calculate D2E/DX2 analytically ! ! D35 D(15,10,11,13) 173.4232 calculate D2E/DX2 analytically ! ! D36 D(15,10,11,14) -65.6133 calculate D2E/DX2 analytically ! ! D37 D(16,10,11,12) -62.55 calculate D2E/DX2 analytically ! ! D38 D(16,10,11,13) 56.8795 calculate D2E/DX2 analytically ! ! D39 D(16,10,11,14) 177.8431 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 -0.056048 0.009130 -0.011150 2 6 0 0.001832 0.007971 1.520305 3 1 0 1.039102 0.010090 1.860226 4 1 0 -0.493272 0.894691 1.927869 5 1 0 -0.498244 -0.870992 1.934825 6 6 0 -1.511226 0.053638 -0.490266 7 1 0 -1.562753 0.135438 -1.576065 8 1 0 -2.055949 -0.842551 -0.182237 9 1 0 -2.028057 0.917845 -0.061842 10 6 0 0.704017 -1.209423 -0.560352 11 6 0 0.777608 -1.313474 -2.084411 12 1 0 1.411303 -2.154555 -2.375309 13 1 0 -0.204496 -1.476835 -2.533516 14 1 0 1.201285 -0.405831 -2.515933 15 1 0 1.719315 -1.164710 -0.154991 16 1 0 0.241859 -2.111500 -0.146813 17 8 0 0.653993 1.160278 -0.513837 18 1 0 0.213739 1.956312 -0.194939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532549 0.000000 3 H 2.168272 1.091549 0.000000 4 H 2.176046 1.094307 1.770667 0.000000 5 H 2.181048 1.092922 1.773500 1.765703 0.000000 6 C 1.532669 2.516710 3.468556 2.755173 2.786061 7 H 2.176022 3.471554 4.312013 3.741364 3.804264 8 H 2.180421 2.802945 3.804996 3.148415 2.628536 9 H 2.171901 2.729746 3.731733 2.512976 3.086574 10 C 1.537593 2.510826 2.731061 3.471605 2.790318 11 C 2.596666 3.916890 4.168977 4.752843 4.240029 12 H 3.524755 4.673215 4.771161 5.607374 4.885812 13 H 2.931290 4.322116 4.802339 5.060779 4.518784 14 H 2.833199 4.230974 4.398871 4.930543 4.786859 15 H 2.133191 2.670495 2.429803 3.670827 3.061236 16 H 2.145746 2.707223 3.027367 3.725843 2.533738 17 O 1.442911 2.427109 2.665974 2.710845 3.383733 18 H 1.974356 2.604420 2.948340 2.476533 3.610604 6 7 8 9 10 6 C 0.000000 7 H 1.090094 0.000000 8 H 1.093051 1.772699 0.000000 9 H 1.094311 1.766788 1.764729 0.000000 10 C 2.550987 2.824636 2.809801 3.498287 0.000000 11 C 3.106293 2.799117 3.445153 4.115985 1.529378 12 H 4.119548 3.837690 4.307291 5.159551 2.165086 13 H 2.867885 2.315384 3.059201 3.894746 2.188671 14 H 3.416454 2.969214 4.030687 4.266537 2.171942 15 H 3.468887 3.805497 3.789083 4.288183 1.094142 16 H 2.806971 3.216849 2.625149 3.786380 1.094691 17 O 2.431744 2.663191 3.386010 2.730653 2.370684 18 H 2.585129 2.894653 3.603510 2.474223 3.224248 11 12 13 14 15 11 C 0.000000 12 H 1.092523 0.000000 13 H 1.092205 1.759301 0.000000 14 H 1.090656 1.766895 1.767366 0.000000 15 H 2.152117 2.450404 3.075038 2.533437 0.000000 16 H 2.162905 2.517071 2.509658 3.072871 1.754809 17 O 2.932820 3.876430 3.430812 2.600118 2.582489 18 H 3.818319 4.804935 4.174969 3.455717 3.465420 16 17 18 16 H 0.000000 17 O 3.317995 0.000000 18 H 4.068194 0.963945 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430561 -0.005007 0.007895 2 6 0 -1.643316 -0.836505 -0.424011 3 1 0 -1.584618 -1.840625 -0.000010 4 1 0 -2.573327 -0.373871 -0.079689 5 1 0 -1.698154 -0.921125 -1.512271 6 6 0 -0.534832 1.419543 -0.547858 7 1 0 0.281172 2.042591 -0.181451 8 1 0 -0.509740 1.419900 -1.640621 9 1 0 -1.477353 1.881902 -0.238997 10 6 0 0.864325 -0.710151 -0.428265 11 6 0 2.165939 -0.020351 -0.017199 12 1 0 3.023813 -0.639589 -0.289600 13 1 0 2.293367 0.945534 -0.510899 14 1 0 2.195580 0.143055 1.060739 15 1 0 0.842039 -1.717000 -0.000593 16 1 0 0.834007 -0.831800 -1.515754 17 8 0 -0.373374 0.041092 1.448935 18 1 0 -1.169123 0.477114 1.774295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278039 2.5800347 2.5206670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4337295412 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.77D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/672875/Gau-26410.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.080435972 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 234 NOA= 25 NOB= 25 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.76307058D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=390895028. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.17D-15 1.75D-09 XBig12= 4.21D+01 1.27D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.17D-15 1.75D-09 XBig12= 3.37D+00 3.66D-01. 54 vectors produced by pass 2 Test12= 9.17D-15 1.75D-09 XBig12= 3.81D-02 2.66D-02. 54 vectors produced by pass 3 Test12= 9.17D-15 1.75D-09 XBig12= 8.98D-05 1.53D-03. 54 vectors produced by pass 4 Test12= 9.17D-15 1.75D-09 XBig12= 1.20D-07 4.28D-05. 28 vectors produced by pass 5 Test12= 9.17D-15 1.75D-09 XBig12= 1.12D-10 9.21D-07. 5 vectors produced by pass 6 Test12= 9.17D-15 1.75D-09 XBig12= 8.96D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 303 with 57 vectors. Isotropic polarizability for W= 0.000000 67.70 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11869 -10.22868 -10.16322 -10.16089 -10.16038 Alpha occ. eigenvalues -- -10.15106 -1.02098 -0.80033 -0.73588 -0.69592 Alpha occ. eigenvalues -- -0.63456 -0.56640 -0.49373 -0.46529 -0.44369 Alpha occ. eigenvalues -- -0.42574 -0.41685 -0.40187 -0.38749 -0.36749 Alpha occ. eigenvalues -- -0.35425 -0.34586 -0.33646 -0.31686 -0.27649 Alpha virt. eigenvalues -- -0.00405 0.02002 0.02532 0.03155 0.04195 Alpha virt. eigenvalues -- 0.05039 0.05724 0.06147 0.06594 0.08070 Alpha virt. eigenvalues -- 0.08461 0.09679 0.10074 0.10363 0.10635 Alpha virt. eigenvalues -- 0.12034 0.13668 0.14494 0.16312 0.17136 Alpha virt. eigenvalues -- 0.17876 0.18353 0.18754 0.19442 0.20125 Alpha virt. eigenvalues -- 0.21779 0.22741 0.23183 0.23561 0.24698 Alpha virt. eigenvalues -- 0.24890 0.25372 0.26155 0.27119 0.27517 Alpha virt. eigenvalues -- 0.28391 0.29840 0.33175 0.33361 0.34206 Alpha virt. eigenvalues -- 0.37125 0.40057 0.40702 0.41999 0.43641 Alpha virt. eigenvalues -- 0.46247 0.46646 0.48170 0.50607 0.51915 Alpha virt. eigenvalues -- 0.53002 0.55072 0.55564 0.58096 0.58872 Alpha virt. eigenvalues -- 0.59179 0.60670 0.61705 0.62668 0.62708 Alpha virt. eigenvalues -- 0.63939 0.64760 0.66143 0.68572 0.70894 Alpha virt. eigenvalues -- 0.72472 0.73087 0.73375 0.73745 0.75226 Alpha virt. eigenvalues -- 0.80588 0.84596 0.87511 0.88085 0.90746 Alpha virt. eigenvalues -- 0.93905 0.94644 0.98683 1.00273 1.05663 Alpha virt. eigenvalues -- 1.07040 1.07210 1.08722 1.11228 1.13368 Alpha virt. eigenvalues -- 1.15163 1.16622 1.19152 1.21121 1.22492 Alpha virt. eigenvalues -- 1.23578 1.24796 1.27395 1.29216 1.32011 Alpha virt. eigenvalues -- 1.34258 1.37385 1.39295 1.42353 1.45842 Alpha virt. eigenvalues -- 1.47325 1.48751 1.49700 1.51697 1.54312 Alpha virt. eigenvalues -- 1.64106 1.67500 1.74559 1.76133 1.79107 Alpha virt. eigenvalues -- 1.80775 1.82525 1.86714 1.87564 1.90108 Alpha virt. eigenvalues -- 1.90819 1.93727 2.01065 2.04149 2.08041 Alpha virt. eigenvalues -- 2.09517 2.11661 2.18517 2.20561 2.22449 Alpha virt. eigenvalues -- 2.23161 2.27053 2.30645 2.31062 2.32062 Alpha virt. eigenvalues -- 2.35056 2.36276 2.37301 2.38019 2.38792 Alpha virt. eigenvalues -- 2.40470 2.42727 2.43836 2.47912 2.48611 Alpha virt. eigenvalues -- 2.50780 2.52376 2.63432 2.65194 2.66894 Alpha virt. eigenvalues -- 2.70162 2.72413 2.74040 2.76587 2.79749 Alpha virt. eigenvalues -- 2.86995 2.87867 2.88422 2.91987 2.97963 Alpha virt. eigenvalues -- 2.98727 3.10777 3.18719 3.22663 3.23943 Alpha virt. eigenvalues -- 3.25652 3.27391 3.31593 3.33613 3.36443 Alpha virt. eigenvalues -- 3.40020 3.43481 3.45675 3.47527 3.54469 Alpha virt. eigenvalues -- 3.56322 3.56938 3.58115 3.60799 3.62870 Alpha virt. eigenvalues -- 3.64802 3.67626 3.68637 3.75820 3.82239 Alpha virt. eigenvalues -- 3.83504 3.88123 3.89944 3.97665 4.12987 Alpha virt. eigenvalues -- 4.20827 4.22342 4.24637 4.25462 4.27177 Alpha virt. eigenvalues -- 4.29888 4.35854 4.44664 4.51058 4.57620 Alpha virt. eigenvalues -- 5.18182 5.44952 5.82014 6.92362 7.04183 Alpha virt. eigenvalues -- 7.09647 7.20274 7.36550 23.78868 23.94349 Alpha virt. eigenvalues -- 23.98808 24.03493 24.09319 50.02419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943890 0.108698 -0.067484 -0.012876 0.003895 0.130673 2 C 0.108698 5.343732 0.436324 0.392701 0.396177 -0.004983 3 H -0.067484 0.436324 0.550557 -0.026481 -0.030398 0.020703 4 H -0.012876 0.392701 -0.026481 0.579757 -0.032396 -0.027269 5 H 0.003895 0.396177 -0.030398 -0.032396 0.559266 -0.013037 6 C 0.130673 -0.004983 0.020703 -0.027269 -0.013037 5.260227 7 H -0.048293 0.017882 -0.000396 -0.000149 -0.000036 0.425377 8 H -0.020565 -0.018593 -0.000006 0.000374 0.000300 0.418497 9 H 0.006739 -0.032583 -0.000013 0.002550 -0.000021 0.385904 10 C 0.220710 0.027302 -0.009846 0.020260 -0.018215 -0.079507 11 C 0.072268 -0.117478 -0.002214 0.001205 0.002031 0.009218 12 H 0.010465 0.002798 -0.000027 0.000016 -0.000017 0.000430 13 H -0.023235 0.001293 0.000017 -0.000009 0.000034 0.003944 14 H 0.013179 -0.004702 0.000029 -0.000014 0.000005 -0.005432 15 H -0.032908 -0.014951 0.003630 -0.000007 0.000445 0.020476 16 H -0.029601 -0.013939 -0.000065 -0.000057 0.000913 -0.009315 17 O 0.163005 0.014163 -0.006968 -0.011574 0.008148 0.009084 18 H 0.064924 -0.038370 -0.000294 0.003525 -0.000195 -0.030265 7 8 9 10 11 12 1 C -0.048293 -0.020565 0.006739 0.220710 0.072268 0.010465 2 C 0.017882 -0.018593 -0.032583 0.027302 -0.117478 0.002798 3 H -0.000396 -0.000006 -0.000013 -0.009846 -0.002214 -0.000027 4 H -0.000149 0.000374 0.002550 0.020260 0.001205 0.000016 5 H -0.000036 0.000300 -0.000021 -0.018215 0.002031 -0.000017 6 C 0.425377 0.418497 0.385904 -0.079507 0.009218 0.000430 7 H 0.550751 -0.029806 -0.027452 -0.013216 -0.001063 0.000073 8 H -0.029806 0.556978 -0.031513 -0.007736 0.002515 -0.000061 9 H -0.027452 -0.031513 0.578785 0.015607 0.000908 0.000013 10 C -0.013216 -0.007736 0.015607 5.316834 0.015708 -0.030319 11 C -0.001063 0.002515 0.000908 0.015708 5.312639 0.393861 12 H 0.000073 -0.000061 0.000013 -0.030319 0.393861 0.579843 13 H -0.001042 0.000034 0.000112 -0.032714 0.416556 -0.030666 14 H 0.000637 -0.000037 -0.000100 -0.069948 0.452187 -0.028245 15 H -0.000212 -0.000002 -0.000342 0.398769 -0.029577 -0.006939 16 H 0.000126 -0.000126 -0.000154 0.421975 -0.031051 -0.004788 17 O -0.003963 0.008266 -0.010651 -0.121493 -0.004127 -0.000057 18 H -0.001196 -0.000106 0.003093 0.022350 0.000930 0.000077 13 14 15 16 17 18 1 C -0.023235 0.013179 -0.032908 -0.029601 0.163005 0.064924 2 C 0.001293 -0.004702 -0.014951 -0.013939 0.014163 -0.038370 3 H 0.000017 0.000029 0.003630 -0.000065 -0.006968 -0.000294 4 H -0.000009 -0.000014 -0.000007 -0.000057 -0.011574 0.003525 5 H 0.000034 0.000005 0.000445 0.000913 0.008148 -0.000195 6 C 0.003944 -0.005432 0.020476 -0.009315 0.009084 -0.030265 7 H -0.001042 0.000637 -0.000212 0.000126 -0.003963 -0.001196 8 H 0.000034 -0.000037 -0.000002 -0.000126 0.008266 -0.000106 9 H 0.000112 -0.000100 -0.000342 -0.000154 -0.010651 0.003093 10 C -0.032714 -0.069948 0.398769 0.421975 -0.121493 0.022350 11 C 0.416556 0.452187 -0.029577 -0.031051 -0.004127 0.000930 12 H -0.030666 -0.028245 -0.006939 -0.004788 -0.000057 0.000077 13 H 0.591280 -0.033258 0.007969 -0.008054 -0.000622 0.000038 14 H -0.033258 0.534684 -0.004534 0.006798 -0.003240 -0.000564 15 H 0.007969 -0.004534 0.597639 -0.039356 -0.007756 0.000363 16 H -0.008054 0.006798 -0.039356 0.599574 0.008710 -0.000661 17 O -0.000622 -0.003240 -0.007756 0.008710 8.184992 0.238603 18 H 0.000038 -0.000564 0.000363 -0.000661 0.238603 0.488447 Mulliken charges: 1 1 C 0.496515 2 C -0.495472 3 H 0.132931 4 H 0.110443 5 H 0.123101 6 C -0.514724 7 H 0.131977 8 H 0.121587 9 H 0.109119 10 C -0.076521 11 C -0.494516 12 H 0.113542 13 H 0.108322 14 H 0.142555 15 H 0.107290 16 H 0.099070 17 O -0.464521 18 H 0.249302 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.496515 2 C -0.128998 6 C -0.152042 10 C 0.129840 11 C -0.130096 17 O -0.215219 APT charges: 1 1 C 0.498420 2 C -0.003187 3 H -0.010317 4 H -0.032873 5 H -0.010161 6 C -0.012673 7 H -0.005129 8 H -0.010104 9 H -0.027802 10 C 0.081496 11 C 0.051130 12 H -0.028925 13 H -0.022526 14 H 0.004497 15 H -0.038300 16 H -0.035527 17 O -0.624489 18 H 0.226472 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.498420 2 C -0.056538 6 C -0.055709 10 C 0.007669 11 C 0.004175 17 O -0.398017 Electronic spatial extent (au): = 663.7892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0852 Y= 0.5116 Z= -1.0110 Tot= 1.5689 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9610 YY= -40.3964 ZZ= -41.5555 XY= -1.2904 XZ= -2.0892 YZ= 1.2774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3433 YY= -0.0921 ZZ= -1.2512 XY= -1.2904 XZ= -2.0892 YZ= 1.2774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6283 YYY= -0.9120 ZZZ= 3.6060 XYY= -0.2014 XXY= 1.4935 XXZ= 6.4408 XZZ= -4.8440 YZZ= 2.8726 YYZ= 3.0114 XYZ= -2.1579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.5316 YYYY= -238.8402 ZZZZ= -182.9886 XXXY= -9.7480 XXXZ= -11.7454 YYYX= 0.6381 YYYZ= 0.1625 ZZZX= -10.2126 ZZZY= 7.0084 XXYY= -120.7268 XXZZ= -108.0713 YYZZ= -73.0195 XXYZ= 3.5211 YYXZ= -3.2308 ZZXY= -3.7762 N-N= 2.674337295412D+02 E-N=-1.170488936889D+03 KE= 2.718348162909D+02 Exact polarizability: 73.348 0.144 66.265 0.226 0.312 63.479 Approx polarizability: 91.519 -1.147 89.877 -0.554 0.518 92.278 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0005 0.0003 1.8564 4.5740 7.5203 Low frequencies --- 99.6663 212.5423 228.6271 Diagonal vibrational polarizability: 12.8657643 38.3117860 6.6470298 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 -- 99.6633 212.5418 228.6270 Red. masses -- 1.8656 1.1323 1.2996 Frc consts -- 0.0109 0.0301 0.0400 IR Inten -- 1.7628 0.8900 6.2249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.03 0.00 -0.00 -0.02 0.00 -0.02 -0.02 2 6 0.00 -0.03 0.06 -0.02 0.01 0.00 -0.05 0.03 0.05 3 1 0.03 0.00 0.13 -0.07 0.04 0.09 0.10 -0.10 -0.27 4 1 0.00 -0.02 0.04 -0.01 0.07 -0.07 0.02 -0.11 0.43 5 1 -0.02 -0.11 0.07 0.02 -0.08 0.01 -0.34 0.36 0.04 6 6 -0.09 0.01 -0.05 -0.01 0.00 0.01 0.03 -0.02 -0.05 7 1 -0.04 0.02 -0.18 0.15 -0.07 -0.23 -0.10 0.03 0.17 8 1 -0.24 -0.02 -0.05 -0.33 -0.00 0.00 0.34 -0.02 -0.04 9 1 -0.05 0.01 0.07 0.12 0.09 0.28 -0.08 -0.08 -0.30 10 6 -0.00 0.06 -0.11 0.00 0.00 -0.03 -0.00 -0.01 -0.03 11 6 -0.00 -0.09 0.15 -0.03 0.02 0.05 -0.05 0.04 0.06 12 1 -0.01 -0.01 -0.05 -0.02 -0.16 0.50 -0.01 0.03 0.23 13 1 0.01 0.08 0.50 0.19 -0.17 -0.27 -0.01 -0.00 -0.02 14 1 -0.02 -0.47 0.21 -0.29 0.40 -0.00 -0.20 0.14 0.05 15 1 -0.06 -0.04 -0.35 -0.01 0.00 -0.04 0.01 -0.02 -0.04 16 1 0.06 0.32 -0.14 0.04 0.02 -0.03 0.04 0.01 -0.03 17 8 0.09 0.05 -0.04 0.05 -0.03 -0.02 0.07 -0.02 -0.02 18 1 0.04 -0.06 0.01 0.09 0.02 0.01 -0.04 -0.24 0.03 4 5 6 A A A Frequencies -- 254.3877 257.3143 274.2513 Red. masses -- 1.5535 1.0571 1.1611 Frc consts -- 0.0592 0.0412 0.0515 IR Inten -- 24.3636 68.4388 4.2351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 2 6 -0.07 0.04 0.02 0.01 -0.02 -0.03 0.03 -0.04 0.01 3 1 -0.27 0.13 0.28 0.16 -0.11 -0.28 -0.00 0.04 0.21 4 1 -0.04 0.26 -0.19 0.02 -0.19 0.22 -0.01 0.01 -0.18 5 1 0.05 -0.21 0.04 -0.13 0.24 -0.04 0.16 -0.25 0.02 6 6 0.09 -0.04 -0.02 -0.04 0.00 0.01 -0.04 0.03 0.04 7 1 0.07 -0.06 0.04 -0.03 0.01 -0.04 -0.26 0.12 0.40 8 1 0.19 -0.06 -0.02 -0.11 0.01 0.01 0.39 0.12 0.05 9 1 0.07 -0.01 -0.12 -0.03 -0.02 0.07 -0.23 -0.13 -0.29 10 6 0.00 -0.02 -0.02 0.00 -0.00 0.01 -0.02 0.03 -0.05 11 6 -0.08 0.11 0.03 0.01 -0.02 0.01 0.01 -0.05 -0.00 12 1 0.01 0.29 -0.09 0.00 -0.04 0.01 -0.03 -0.20 0.20 13 1 -0.25 0.20 0.18 0.03 -0.02 0.02 0.17 -0.14 -0.14 14 1 -0.08 -0.05 0.06 0.02 -0.03 0.01 -0.11 0.11 -0.03 15 1 0.06 -0.03 -0.04 -0.01 0.01 0.03 -0.05 -0.00 -0.11 16 1 0.03 0.00 -0.03 0.00 -0.03 0.01 -0.03 0.09 -0.05 17 8 0.04 -0.08 -0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.00 18 1 0.33 0.45 0.00 0.38 0.74 -0.04 0.12 0.21 -0.00 7 8 9 A A A Frequencies -- 343.0269 367.8370 414.2892 Red. masses -- 2.2792 2.7451 2.1885 Frc consts -- 0.1580 0.2188 0.2213 IR Inten -- 3.6282 4.9180 0.4390 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 -0.00 0.03 -0.02 0.02 0.14 2 6 -0.02 0.11 -0.11 -0.09 0.12 0.07 0.08 0.02 -0.10 3 1 -0.23 0.09 -0.12 -0.26 0.13 0.12 0.04 -0.05 -0.26 4 1 -0.01 0.25 -0.26 0.02 0.31 0.12 -0.03 -0.08 -0.26 5 1 0.14 0.14 -0.12 -0.19 0.09 0.08 0.35 0.19 -0.12 6 6 -0.18 -0.01 -0.01 -0.08 -0.06 -0.11 0.02 -0.08 -0.09 7 1 -0.34 0.19 0.02 -0.15 0.09 -0.20 0.05 -0.00 -0.26 8 1 -0.15 -0.00 -0.01 -0.02 -0.27 -0.11 0.06 -0.40 -0.09 9 1 -0.31 -0.24 -0.05 -0.15 -0.10 -0.26 0.03 0.04 -0.25 10 6 0.01 -0.08 0.11 0.09 0.11 0.00 -0.09 0.06 -0.03 11 6 0.00 -0.02 0.03 0.20 -0.00 -0.01 -0.08 -0.01 -0.03 12 1 0.03 0.04 -0.03 0.09 -0.17 0.03 -0.10 -0.07 0.03 13 1 -0.10 -0.01 0.02 0.37 -0.06 -0.08 -0.01 -0.03 -0.06 14 1 0.07 -0.02 0.03 0.24 0.06 -0.02 -0.11 0.04 -0.03 15 1 -0.04 0.01 0.33 0.12 0.05 -0.12 -0.05 -0.03 -0.24 16 1 0.06 -0.32 0.13 0.08 0.21 -0.01 -0.19 0.29 -0.05 17 8 0.17 -0.01 -0.01 -0.11 -0.14 0.04 0.05 -0.01 0.16 18 1 0.14 -0.14 0.11 -0.02 0.05 0.00 0.08 -0.00 0.22 10 11 12 A A A Frequencies -- 455.0486 521.9587 724.0826 Red. masses -- 2.7705 2.7829 3.2577 Frc consts -- 0.3380 0.4467 1.0063 IR Inten -- 7.2603 5.5904 1.6667 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.14 0.03 0.16 0.02 0.01 -0.03 0.01 0.03 2 6 -0.09 0.04 -0.06 0.20 0.13 0.09 -0.15 -0.10 -0.04 3 1 -0.36 -0.04 -0.20 0.18 0.15 0.13 -0.10 -0.12 -0.09 4 1 -0.01 0.22 -0.09 0.25 0.19 0.16 -0.23 -0.21 -0.11 5 1 -0.03 0.21 -0.08 0.09 0.10 0.10 -0.05 -0.09 -0.05 6 6 -0.01 -0.17 0.12 -0.05 0.02 -0.01 -0.02 0.23 -0.08 7 1 -0.05 -0.18 0.22 -0.19 0.27 -0.12 -0.01 0.26 -0.13 8 1 -0.04 -0.01 0.12 -0.18 -0.02 -0.02 -0.01 0.18 -0.09 9 1 -0.03 -0.27 0.22 -0.15 -0.24 0.05 -0.01 0.28 -0.13 10 6 0.08 -0.04 -0.09 0.04 -0.14 -0.09 0.13 -0.18 -0.09 11 6 0.05 0.03 -0.01 -0.11 -0.03 -0.02 0.09 -0.01 -0.00 12 1 0.10 0.06 0.09 0.08 0.18 0.11 0.34 0.29 0.15 13 1 0.03 0.01 -0.04 -0.30 0.00 -0.00 -0.19 0.04 0.01 14 1 -0.06 0.07 -0.01 -0.32 0.00 -0.02 -0.15 0.07 -0.01 15 1 0.20 -0.16 -0.35 -0.01 -0.16 -0.14 0.12 -0.22 -0.17 16 1 0.05 0.23 -0.12 -0.03 -0.06 -0.10 0.12 -0.08 -0.11 17 8 -0.03 0.21 0.03 -0.13 -0.03 0.03 -0.00 0.01 0.18 18 1 -0.16 0.10 -0.16 -0.17 0.07 -0.20 -0.01 0.01 0.17 13 14 15 A A A Frequencies -- 786.3711 881.8196 921.0920 Red. masses -- 1.2465 2.2266 1.5399 Frc consts -- 0.4541 1.0201 0.7697 IR Inten -- 0.9850 23.2599 0.2925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.15 -0.07 -0.09 -0.05 -0.11 0.01 2 6 -0.00 -0.01 -0.00 -0.03 -0.09 -0.07 0.09 -0.01 0.09 3 1 -0.01 -0.01 0.00 -0.28 -0.06 0.03 -0.31 -0.15 -0.18 4 1 0.01 0.00 0.02 0.21 0.23 0.14 0.14 0.23 -0.08 5 1 -0.03 -0.01 0.00 -0.38 -0.13 -0.05 0.32 0.36 0.05 6 6 0.01 0.04 -0.02 0.05 0.05 -0.07 -0.07 0.06 -0.10 7 1 -0.03 0.08 -0.01 -0.10 0.21 0.01 0.09 -0.31 0.20 8 1 -0.04 0.09 -0.02 -0.12 0.32 -0.07 0.08 0.44 -0.09 9 1 -0.01 -0.04 0.03 -0.03 -0.27 0.15 0.09 0.29 0.04 10 6 -0.01 -0.04 0.11 -0.01 0.10 0.05 0.00 -0.00 0.01 11 6 -0.01 -0.02 0.04 -0.11 -0.00 -0.01 -0.01 0.01 -0.00 12 1 -0.02 0.06 -0.17 -0.32 -0.26 -0.11 -0.08 -0.07 -0.02 13 1 -0.31 -0.14 -0.29 0.13 -0.04 -0.01 0.10 0.01 0.02 14 1 0.35 0.29 -0.02 0.03 -0.10 -0.01 0.02 -0.04 0.01 15 1 -0.11 -0.25 -0.41 0.09 0.11 0.07 0.12 -0.01 -0.00 16 1 0.10 0.52 0.04 0.01 0.05 0.05 0.00 -0.01 0.01 17 8 0.01 -0.01 -0.05 0.01 0.00 0.14 -0.01 -0.01 -0.01 18 1 0.03 -0.00 -0.01 -0.08 0.04 -0.11 0.02 0.02 -0.00 16 17 18 A A A Frequencies -- 938.8652 1001.4999 1010.5990 Red. masses -- 2.2353 1.3485 1.5454 Frc consts -- 1.1609 0.7969 0.9299 IR Inten -- 23.8630 0.0668 5.7825 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.19 0.01 0.02 0.01 -0.02 -0.00 -0.01 2 6 -0.06 -0.09 0.04 0.05 -0.06 -0.05 -0.04 0.04 0.04 3 1 -0.34 -0.20 -0.17 -0.27 -0.04 0.04 0.16 0.02 -0.05 4 1 -0.06 0.03 -0.11 0.29 0.30 0.15 -0.22 -0.20 -0.12 5 1 0.13 0.15 0.01 -0.29 -0.02 -0.03 0.21 0.04 0.03 6 6 0.05 0.11 0.03 -0.07 0.02 0.07 -0.01 0.01 0.03 7 1 -0.09 0.46 -0.24 0.14 -0.17 -0.09 0.02 0.04 -0.07 8 1 -0.07 -0.22 0.03 0.17 -0.36 0.07 0.02 -0.17 0.03 9 1 -0.08 -0.06 -0.10 0.04 0.45 -0.25 -0.02 0.08 -0.09 10 6 0.00 0.02 0.03 0.06 0.04 0.00 0.15 0.01 -0.02 11 6 -0.02 0.00 -0.04 -0.04 -0.06 -0.01 -0.14 -0.01 0.01 12 1 -0.03 -0.07 0.10 0.07 0.10 -0.02 -0.39 -0.28 -0.21 13 1 0.14 0.06 0.13 -0.24 -0.07 -0.08 0.06 -0.11 -0.13 14 1 -0.20 -0.15 -0.01 -0.06 0.05 -0.03 0.18 -0.05 -0.00 15 1 0.21 0.01 0.04 -0.12 0.07 0.05 0.31 0.03 0.03 16 1 -0.29 0.03 0.05 0.12 -0.01 0.01 0.52 -0.06 -0.03 17 8 -0.01 -0.00 -0.16 0.00 0.01 -0.01 -0.01 0.00 0.00 18 1 -0.03 -0.00 -0.23 -0.01 0.01 -0.03 -0.03 0.01 -0.07 19 20 21 A A A Frequencies -- 1065.8920 1073.5200 1156.2274 Red. masses -- 1.5696 1.8110 1.4223 Frc consts -- 1.0507 1.2297 1.1203 IR Inten -- 30.5134 4.7594 31.4883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.05 0.04 0.09 -0.01 -0.12 0.04 -0.00 2 6 0.01 0.04 -0.06 -0.06 -0.03 0.06 0.06 -0.06 0.01 3 1 0.20 0.15 0.17 -0.12 -0.12 -0.16 -0.23 -0.08 -0.02 4 1 0.05 -0.02 0.14 -0.18 -0.09 -0.17 0.22 0.24 0.05 5 1 -0.21 -0.19 -0.03 0.22 0.15 0.03 -0.05 0.13 0.00 6 6 -0.02 -0.01 -0.04 0.03 -0.07 -0.05 0.09 -0.00 0.01 7 1 0.01 -0.13 0.11 -0.04 -0.09 0.14 -0.09 0.26 -0.05 8 1 0.01 0.17 -0.03 -0.04 0.23 -0.04 -0.14 -0.05 0.01 9 1 0.03 0.03 0.07 0.03 -0.21 0.19 -0.06 -0.32 0.06 10 6 0.11 -0.00 0.11 0.09 0.14 0.02 0.02 -0.02 -0.06 11 6 -0.05 -0.03 -0.09 -0.02 -0.13 -0.04 -0.01 0.00 0.02 12 1 0.02 -0.04 0.15 0.27 0.25 0.06 -0.04 -0.02 -0.06 13 1 0.06 0.06 0.14 -0.46 -0.08 -0.06 0.00 -0.04 -0.06 14 1 -0.37 -0.21 -0.05 -0.27 0.08 -0.06 0.10 0.03 0.01 15 1 0.42 -0.11 -0.12 -0.22 0.20 0.14 0.03 0.02 0.03 16 1 -0.18 0.24 0.09 0.11 0.03 0.04 0.19 -0.11 -0.05 17 8 -0.01 0.01 -0.04 -0.01 -0.02 -0.00 -0.04 0.02 -0.03 18 1 0.13 -0.06 0.36 0.01 -0.00 0.03 0.20 -0.07 0.67 22 23 24 A A A Frequencies -- 1210.8599 1221.9372 1319.6496 Red. masses -- 2.5863 2.4652 1.3063 Frc consts -- 2.2342 2.1687 1.3403 IR Inten -- 40.9699 11.6778 2.2713 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.12 0.24 0.11 0.24 -0.11 -0.06 0.00 0.11 2 6 -0.03 -0.02 -0.07 -0.03 -0.08 0.05 0.02 -0.00 -0.04 3 1 -0.07 0.04 0.09 -0.29 -0.19 -0.18 -0.04 0.05 0.11 4 1 -0.01 -0.08 0.08 -0.05 0.05 -0.18 0.07 0.01 0.11 5 1 -0.27 -0.18 -0.05 0.04 0.17 0.02 -0.08 -0.02 -0.02 6 6 -0.05 -0.06 -0.09 -0.04 -0.06 0.02 0.02 -0.01 -0.03 7 1 -0.00 -0.30 0.25 0.08 -0.24 0.06 -0.08 0.06 0.08 8 1 0.10 0.34 -0.08 0.11 -0.13 0.03 -0.07 0.10 -0.03 9 1 0.11 0.08 0.22 0.02 0.03 0.04 0.03 -0.04 0.06 10 6 0.03 -0.04 -0.13 0.02 -0.13 0.08 -0.03 -0.01 0.02 11 6 -0.04 0.03 0.09 -0.02 0.10 -0.06 0.01 0.02 -0.07 12 1 -0.17 -0.06 -0.17 -0.16 -0.17 0.09 0.05 -0.02 0.14 13 1 0.04 -0.11 -0.16 0.38 0.14 0.14 0.12 0.12 0.14 14 1 0.36 0.11 0.06 -0.08 -0.25 -0.01 -0.12 -0.11 -0.05 15 1 -0.03 0.07 0.13 -0.23 -0.23 -0.20 -0.36 -0.03 -0.02 16 1 -0.12 -0.23 -0.10 0.05 0.26 0.03 0.75 0.03 -0.01 17 8 -0.02 -0.01 -0.05 -0.02 -0.02 0.01 0.02 -0.01 -0.00 18 1 0.05 -0.02 0.13 0.04 -0.01 0.14 -0.08 0.03 -0.30 25 26 27 A A A Frequencies -- 1352.7985 1389.0014 1399.2709 Red. masses -- 1.4275 1.6702 1.2765 Frc consts -- 1.5392 1.8986 1.4726 IR Inten -- 24.9310 15.8798 14.1204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.00 -0.14 0.03 0.00 0.02 0.04 -0.00 2 6 0.03 -0.04 -0.00 0.04 -0.00 -0.00 -0.08 -0.07 -0.03 3 1 -0.10 -0.01 0.05 -0.10 0.02 0.07 0.35 0.08 0.22 4 1 0.06 0.10 -0.07 0.00 -0.03 -0.05 0.19 0.32 0.14 5 1 -0.13 0.13 -0.01 -0.13 0.08 0.00 0.31 0.29 -0.06 6 6 0.02 -0.01 -0.01 0.05 -0.04 0.01 -0.00 -0.09 0.03 7 1 -0.00 -0.08 0.13 -0.12 0.18 0.01 -0.14 0.26 -0.23 8 1 -0.08 -0.09 -0.01 -0.21 0.16 -0.00 0.03 0.39 0.02 9 1 -0.03 -0.15 0.07 0.02 0.05 -0.13 0.12 0.30 -0.16 10 6 -0.05 -0.01 0.00 0.17 -0.02 -0.00 -0.02 -0.01 -0.00 11 6 -0.01 -0.04 0.02 -0.03 0.04 0.02 0.01 0.00 0.00 12 1 0.11 0.11 0.01 -0.12 -0.08 -0.04 -0.03 -0.05 -0.02 13 1 -0.03 -0.04 0.01 0.04 -0.05 -0.13 -0.05 0.00 -0.01 14 1 0.09 0.11 -0.01 0.05 -0.14 0.04 -0.04 0.00 0.01 15 1 0.72 -0.04 -0.03 -0.47 -0.00 0.01 0.11 -0.01 0.00 16 1 -0.01 -0.02 -0.00 -0.55 0.05 0.00 0.03 0.01 -0.01 17 8 0.04 -0.03 0.02 0.04 -0.02 0.02 -0.00 -0.00 0.00 18 1 -0.14 0.05 -0.49 -0.11 0.04 -0.39 -0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 1411.8075 1418.8889 1475.9127 Red. masses -- 1.2370 1.2356 1.0666 Frc consts -- 1.4527 1.4656 1.3689 IR Inten -- 6.7572 5.6911 0.0602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 2 6 -0.02 -0.01 -0.01 0.07 0.05 0.03 -0.02 0.01 -0.00 3 1 0.10 0.02 0.04 -0.29 -0.09 -0.22 0.01 -0.07 -0.20 4 1 0.04 0.06 0.05 -0.17 -0.24 -0.19 0.10 0.09 0.19 5 1 0.11 0.05 -0.01 -0.31 -0.23 0.06 0.18 -0.25 0.01 6 6 -0.00 0.01 0.00 0.00 -0.09 0.04 0.02 0.01 0.01 7 1 0.04 -0.02 -0.03 -0.12 0.27 -0.26 0.04 -0.12 0.15 8 1 0.01 0.00 0.00 0.00 0.42 0.03 -0.32 0.02 -0.00 9 1 -0.03 -0.04 -0.02 0.09 0.29 -0.22 -0.08 0.00 -0.27 10 6 0.03 0.01 0.00 -0.04 -0.00 -0.00 -0.02 -0.05 -0.03 11 6 -0.12 -0.05 -0.04 -0.01 -0.02 -0.01 -0.00 0.00 0.01 12 1 0.31 0.38 0.27 0.08 0.06 0.06 0.05 0.07 -0.01 13 1 0.47 0.03 0.24 0.04 0.03 0.09 0.04 -0.07 -0.13 14 1 0.55 0.17 -0.07 0.08 0.09 -0.03 -0.02 -0.12 0.02 15 1 -0.11 0.02 0.01 0.17 0.02 0.04 0.07 0.18 0.48 16 1 -0.09 0.01 0.00 0.10 0.04 -0.00 0.04 0.51 -0.08 17 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.01 -0.00 0.03 0.02 -0.01 0.07 -0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1483.7009 1490.1055 1500.8336 Red. masses -- 1.0457 1.0616 1.0453 Frc consts -- 1.3562 1.3889 1.3873 IR Inten -- 0.1274 2.9957 10.0938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.03 -0.01 -0.01 0.00 -0.03 2 6 0.02 -0.00 -0.04 -0.02 0.02 -0.02 0.01 0.01 -0.02 3 1 -0.31 0.14 0.36 -0.24 -0.03 -0.08 -0.27 0.05 0.13 4 1 -0.08 -0.33 0.19 0.08 -0.13 0.41 -0.00 -0.22 0.27 5 1 0.10 0.25 -0.05 0.34 -0.23 -0.01 0.21 0.02 -0.02 6 6 -0.02 0.01 0.03 0.03 -0.01 0.01 -0.01 -0.01 -0.01 7 1 0.28 -0.16 -0.34 0.01 -0.09 0.15 -0.10 0.12 -0.02 8 1 0.14 0.23 0.02 -0.35 0.05 0.00 0.20 -0.11 -0.00 9 1 -0.19 -0.27 -0.14 -0.05 0.05 -0.29 0.10 0.05 0.24 10 6 -0.00 -0.01 -0.00 0.00 0.03 0.02 0.00 -0.01 -0.02 11 6 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.03 12 1 0.02 0.11 -0.18 -0.03 -0.04 0.01 -0.04 -0.26 0.44 13 1 0.13 -0.06 -0.07 -0.04 0.03 0.06 -0.37 0.10 0.08 14 1 -0.15 0.01 0.01 0.01 0.06 -0.01 0.32 -0.11 -0.01 15 1 0.01 0.03 0.09 0.03 -0.14 -0.37 0.07 0.07 0.16 16 1 0.02 0.10 -0.01 -0.03 -0.39 0.06 -0.07 0.15 -0.04 17 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 1 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1502.3004 1509.6639 1515.0589 Red. masses -- 1.0669 1.0531 1.0684 Frc consts -- 1.4188 1.4141 1.4449 IR Inten -- 3.7380 12.9049 1.5794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.01 -0.01 -0.01 -0.03 0.02 0.03 2 6 -0.01 0.02 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 3 1 -0.11 -0.09 -0.23 -0.09 0.07 0.18 0.15 -0.09 -0.23 4 1 0.12 0.04 0.29 -0.06 -0.14 0.01 0.09 0.22 -0.02 5 1 0.24 -0.33 0.01 0.00 0.17 -0.02 -0.01 -0.21 0.02 6 6 -0.02 -0.02 -0.02 0.01 -0.00 -0.02 -0.01 0.02 0.02 7 1 -0.11 0.20 -0.15 -0.16 0.06 0.25 0.26 -0.16 -0.30 8 1 0.40 -0.06 0.00 -0.17 -0.15 -0.01 0.14 0.20 0.02 9 1 0.13 0.01 0.38 0.10 0.17 0.01 -0.18 -0.29 -0.09 10 6 0.02 -0.01 0.01 0.01 -0.03 -0.01 0.03 -0.01 -0.01 11 6 -0.01 -0.01 0.02 0.01 -0.04 -0.00 0.02 -0.01 -0.02 12 1 0.02 0.16 -0.31 -0.14 -0.11 -0.28 -0.17 -0.28 0.06 13 1 0.25 -0.06 -0.04 0.07 0.18 0.42 -0.21 0.20 0.35 14 1 -0.20 0.11 0.00 -0.15 0.55 -0.09 0.06 0.32 -0.06 15 1 -0.01 -0.01 0.01 -0.04 0.04 0.15 -0.07 0.00 0.03 16 1 -0.04 0.04 0.00 -0.04 0.16 -0.03 -0.05 0.01 -0.02 17 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 18 1 -0.03 0.01 -0.10 0.01 -0.00 0.04 -0.02 0.01 -0.08 37 38 39 A A A Frequencies -- 3015.9503 3018.4216 3025.4130 Red. masses -- 1.0382 1.0501 1.0466 Frc consts -- 5.5638 5.6369 5.6443 IR Inten -- 10.0195 31.6250 37.7865 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 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.00 3 1 -0.04 0.36 -0.16 0.00 -0.06 0.03 -0.02 0.20 -0.08 4 1 0.52 -0.27 -0.20 -0.05 0.02 0.02 0.30 -0.15 -0.11 5 1 0.01 0.03 0.47 -0.00 -0.00 -0.07 0.01 0.02 0.23 6 6 0.01 -0.02 0.01 0.02 -0.03 0.01 -0.02 0.03 -0.01 7 1 0.13 0.08 0.06 0.19 0.13 0.09 -0.19 -0.13 -0.08 8 1 0.01 -0.00 -0.23 0.01 -0.01 -0.37 -0.01 0.01 0.32 9 1 -0.27 0.13 0.09 -0.41 0.19 0.14 0.39 -0.19 -0.13 10 6 0.00 0.01 0.01 -0.00 -0.04 -0.03 -0.00 -0.03 -0.02 11 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 12 1 -0.02 0.02 0.01 0.04 -0.03 -0.01 0.13 -0.10 -0.04 13 1 -0.00 -0.01 0.00 -0.01 -0.05 0.03 0.01 0.09 -0.04 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.01 0.05 15 1 -0.00 -0.14 0.06 0.01 0.44 -0.21 0.01 0.35 -0.16 16 1 -0.00 -0.02 -0.19 0.01 0.05 0.55 0.01 0.04 0.45 17 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 3032.6327 3051.4804 3071.9869 Red. masses -- 1.0370 1.1019 1.0997 Frc consts -- 5.6190 6.0455 6.1147 IR Inten -- 21.2414 10.4470 2.2471 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 -0.01 -0.03 0.03 0.04 3 1 0.00 -0.03 0.01 0.01 -0.06 0.02 0.00 -0.15 0.08 4 1 -0.04 0.02 0.01 -0.02 0.01 0.00 0.37 -0.19 -0.14 5 1 -0.00 -0.00 -0.05 0.00 0.00 0.06 -0.03 -0.03 -0.46 6 6 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.04 -0.01 -0.05 7 1 0.02 0.01 0.01 0.01 0.01 0.00 -0.10 -0.09 -0.06 8 1 0.00 -0.00 -0.09 -0.00 0.00 0.05 -0.00 0.00 0.55 9 1 -0.10 0.05 0.03 -0.03 0.01 0.01 -0.41 0.20 0.13 10 6 0.00 0.01 -0.00 -0.00 -0.05 0.07 -0.00 -0.00 0.00 11 6 -0.04 -0.02 -0.00 -0.01 0.02 -0.02 0.00 -0.01 0.00 12 1 0.46 -0.35 -0.15 0.12 -0.08 -0.04 -0.05 0.04 0.02 13 1 0.06 0.55 -0.28 -0.02 -0.14 0.07 0.01 0.04 -0.02 14 1 0.00 0.06 0.45 -0.00 0.03 0.18 0.00 -0.00 -0.01 15 1 -0.00 -0.12 0.05 0.01 0.65 -0.27 0.00 0.00 0.00 16 1 -0.00 -0.00 -0.03 -0.01 -0.08 -0.63 0.00 -0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 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 -- 3080.1014 3084.4256 3098.1133 Red. masses -- 1.0988 1.1010 1.1017 Frc consts -- 6.1418 6.1717 6.2304 IR Inten -- 62.8546 34.1078 26.3601 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 0.03 -0.04 -0.04 -0.00 0.01 -0.01 0.02 -0.06 0.06 3 1 -0.01 0.21 -0.10 0.01 -0.08 0.03 -0.05 0.76 -0.32 4 1 -0.43 0.21 0.16 0.02 -0.01 -0.01 -0.13 0.05 0.06 5 1 0.03 0.03 0.49 0.00 0.00 0.04 -0.02 -0.05 -0.49 6 6 0.04 -0.01 -0.04 0.00 0.01 0.01 -0.01 -0.00 -0.00 7 1 -0.11 -0.09 -0.06 -0.07 -0.05 -0.03 0.05 0.03 0.02 8 1 -0.00 0.00 0.47 0.00 -0.00 -0.14 -0.00 0.00 -0.01 9 1 -0.37 0.18 0.12 0.04 -0.01 -0.01 0.02 -0.01 -0.01 10 6 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 11 6 0.00 -0.01 0.01 0.04 -0.08 0.00 0.01 -0.01 -0.01 12 1 -0.03 0.02 0.01 -0.55 0.39 0.18 -0.07 0.05 0.02 13 1 0.01 0.07 -0.04 0.08 0.56 -0.30 0.00 0.00 -0.00 14 1 0.00 -0.01 -0.04 0.01 -0.00 0.11 0.00 0.02 0.13 15 1 -0.00 0.00 -0.00 0.01 0.19 -0.08 -0.00 0.06 -0.03 16 1 -0.00 0.01 0.06 -0.00 -0.01 -0.06 0.00 -0.00 -0.03 17 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 3106.6457 3110.3879 3816.6338 Red. masses -- 1.1012 1.0998 1.0662 Frc consts -- 6.2617 6.2687 9.1509 IR Inten -- 36.1728 18.4891 15.3166 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 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.01 -0.10 0.04 0.00 -0.01 0.00 -0.00 0.00 0.00 4 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 0.01 0.10 0.00 0.00 0.02 -0.00 -0.00 -0.00 6 6 -0.02 -0.01 -0.02 -0.06 -0.03 -0.05 0.00 -0.00 -0.00 7 1 0.22 0.16 0.10 0.64 0.47 0.28 -0.00 -0.00 0.00 8 1 -0.01 -0.00 0.17 -0.02 -0.00 0.35 -0.00 0.00 -0.00 9 1 0.03 -0.02 -0.02 0.13 -0.07 -0.06 -0.00 -0.00 0.00 10 6 -0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.02 0.00 -0.08 -0.00 -0.01 0.03 0.00 0.00 0.00 12 1 -0.20 0.15 0.05 0.02 -0.01 0.00 0.00 -0.00 -0.00 13 1 -0.03 -0.29 0.13 0.02 0.21 -0.10 -0.00 -0.00 0.00 14 1 0.02 0.12 0.80 -0.01 -0.04 -0.27 0.00 0.00 -0.00 15 1 -0.00 -0.10 0.04 0.00 0.04 -0.02 0.00 -0.00 -0.00 16 1 0.01 0.02 0.17 -0.00 -0.00 -0.03 -0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.02 18 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.82 -0.45 -0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 88.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.590847 699.502676 715.977649 X 0.999947 0.003860 0.009507 Y -0.004303 0.998887 0.046980 Z -0.009315 -0.047019 0.998851 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21730 0.12382 0.12097 Rotational constants (GHZ): 4.52780 2.58003 2.52067 Zero-point vibrational energy 428878.6 (Joules/Mol) 102.50444 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.39 305.80 328.94 366.01 370.22 (Kelvin) 394.59 493.54 529.24 596.07 654.71 750.98 1041.79 1131.41 1268.74 1325.25 1350.82 1440.93 1454.03 1533.58 1544.56 1663.55 1742.16 1758.10 1898.68 1946.38 1998.46 2013.24 2031.28 2041.46 2123.51 2134.71 2143.93 2159.36 2161.48 2172.07 2179.83 4339.28 4342.84 4352.89 4363.28 4390.40 4419.90 4431.58 4437.80 4457.49 4469.77 4475.15 5491.28 Zero-point correction= 0.163351 (Hartree/Particle) Thermal correction to Energy= 0.171465 Thermal correction to Enthalpy= 0.172410 Thermal correction to Gibbs Free Energy= 0.132220 Sum of electronic and zero-point Energies= -272.917085 Sum of electronic and thermal Energies= -272.908971 Sum of electronic and thermal Enthalpies= -272.908026 Sum of electronic and thermal Free Energies= -272.948216 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.596 29.970 84.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 26.793 Vibrational 105.819 24.008 18.453 Vibration 1 0.604 1.949 3.461 Vibration 2 0.644 1.822 2.022 Vibration 3 0.651 1.797 1.890 Vibration 4 0.665 1.755 1.700 Vibration 5 0.667 1.750 1.680 Vibration 6 0.677 1.721 1.569 Vibration 7 0.722 1.589 1.198 Vibration 8 0.740 1.538 1.089 Vibration 9 0.778 1.439 0.912 Vibration 10 0.813 1.350 0.781 Vibration 11 0.877 1.201 0.605 Q Log10(Q) Ln(Q) Total Bot 0.152430D-60 -60.816931 -140.036158 Total V=0 0.208616D+15 14.319347 32.971516 Vib (Bot) 0.293279D-73 -73.532720 -169.315344 Vib (Bot) 1 0.205934D+01 0.313728 0.722386 Vib (Bot) 2 0.933523D+00 -0.029875 -0.068790 Vib (Bot) 3 0.861999D+00 -0.064493 -0.148502 Vib (Bot) 4 0.765614D+00 -0.115990 -0.267077 Vib (Bot) 5 0.755834D+00 -0.121574 -0.279934 Vib (Bot) 6 0.703150D+00 -0.152952 -0.352185 Vib (Bot) 7 0.540274D+00 -0.267386 -0.615679 Vib (Bot) 8 0.495674D+00 -0.304804 -0.701838 Vib (Bot) 9 0.425675D+00 -0.370922 -0.854080 Vib (Bot) 10 0.375306D+00 -0.425614 -0.980014 Vib (Bot) 11 0.308690D+00 -0.510477 -1.175417 Vib (V=0) 0.401383D+02 1.603559 3.692330 Vib (V=0) 1 0.261917D+01 0.418164 0.962858 Vib (V=0) 2 0.155899D+01 0.192844 0.444040 Vib (V=0) 3 0.149651D+01 0.175081 0.403139 Vib (V=0) 4 0.141442D+01 0.150579 0.346720 Vib (V=0) 5 0.140625D+01 0.148062 0.340925 Vib (V=0) 6 0.136280D+01 0.134431 0.309540 Vib (V=0) 7 0.123614D+01 0.092066 0.211990 Vib (V=0) 8 0.120405D+01 0.080646 0.185694 Vib (V=0) 9 0.115666D+01 0.063205 0.145534 Vib (V=0) 10 0.112518D+01 0.051223 0.117946 Vib (V=0) 11 0.108761D+01 0.036475 0.083986 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324964D+08 7.511835 17.296639 Rotational 0.159939D+06 5.203954 11.982546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016618 -0.000003018 -0.000001347 2 6 -0.000006511 0.000004306 -0.000012454 3 1 0.000000646 -0.000000953 -0.000001209 4 1 0.000000349 -0.000001449 0.000002435 5 1 -0.000000261 -0.000003422 0.000005963 6 6 -0.000002046 -0.000007004 -0.000001098 7 1 0.000001519 -0.000000516 -0.000000386 8 1 -0.000001374 0.000002136 0.000000205 9 1 0.000001992 0.000000730 0.000001859 10 6 -0.000014663 0.000019129 0.000011325 11 6 0.000007271 0.000002374 -0.000009394 12 1 -0.000001943 -0.000004049 0.000005785 13 1 -0.000001320 0.000002383 -0.000001278 14 1 -0.000006042 -0.000001684 0.000001777 15 1 0.000003818 -0.000005966 -0.000002129 16 1 0.000003177 -0.000005105 -0.000000220 17 8 -0.000004429 -0.000001388 0.000001360 18 1 0.000003199 0.000003497 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019129 RMS 0.000005664 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012838 RMS 0.000002854 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 --- 0.00180 0.00211 0.00229 0.00326 0.00403 Eigenvalues --- 0.03543 0.03851 0.04131 0.04423 0.04454 Eigenvalues --- 0.04494 0.04569 0.04606 0.04635 0.06466 Eigenvalues --- 0.06885 0.07462 0.10567 0.11936 0.12051 Eigenvalues --- 0.12281 0.12483 0.13222 0.14037 0.14137 Eigenvalues --- 0.14494 0.15867 0.16185 0.17658 0.18732 Eigenvalues --- 0.21876 0.26328 0.26621 0.27469 0.30124 Eigenvalues --- 0.32432 0.32763 0.32903 0.33118 0.33240 Eigenvalues --- 0.33317 0.33429 0.33471 0.33989 0.34330 Eigenvalues --- 0.34512 0.34790 0.52423 Angle between quadratic step and forces= 69.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009441 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89610 -0.00001 0.00000 -0.00002 -0.00002 2.89607 R2 2.89633 -0.00000 0.00000 0.00001 0.00001 2.89634 R3 2.90563 -0.00001 0.00000 -0.00006 -0.00006 2.90557 R4 2.72671 0.00000 0.00000 -0.00001 -0.00001 2.72669 R5 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R6 2.06794 -0.00000 0.00000 -0.00000 -0.00000 2.06794 R7 2.06532 0.00001 0.00000 0.00002 0.00002 2.06534 R8 2.05998 0.00000 0.00000 -0.00000 -0.00000 2.05998 R9 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R10 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 R11 2.89011 0.00000 0.00000 0.00003 0.00003 2.89013 R12 2.06763 0.00000 0.00000 0.00001 0.00001 2.06764 R13 2.06867 0.00000 0.00000 0.00001 0.00001 2.06868 R14 2.06457 0.00000 0.00000 -0.00000 -0.00000 2.06457 R15 2.06397 0.00000 0.00000 0.00000 0.00000 2.06397 R16 2.06104 -0.00000 0.00000 -0.00001 -0.00001 2.06103 R17 1.82159 0.00000 0.00000 0.00000 0.00000 1.82159 A1 1.92651 -0.00000 0.00000 -0.00002 -0.00002 1.92649 A2 1.91523 0.00000 0.00000 0.00001 0.00001 1.91523 A3 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A4 1.96133 -0.00000 0.00000 -0.00003 -0.00003 1.96131 A5 1.91255 0.00000 0.00000 0.00000 0.00000 1.91255 A6 1.83856 0.00000 0.00000 0.00002 0.00002 1.83857 A7 1.92525 -0.00000 0.00000 -0.00003 -0.00003 1.92522 A8 1.93315 0.00000 0.00000 0.00004 0.00004 1.93319 A9 1.94157 0.00001 0.00000 0.00004 0.00004 1.94160 A10 1.88850 -0.00000 0.00000 -0.00000 -0.00000 1.88849 A11 1.89469 -0.00000 0.00000 -0.00003 -0.00003 1.89465 A12 1.87905 -0.00000 0.00000 -0.00002 -0.00002 1.87903 A13 1.93738 -0.00000 0.00000 -0.00001 -0.00001 1.93737 A14 1.94041 0.00000 0.00000 0.00002 0.00002 1.94043 A15 1.92726 -0.00000 0.00000 -0.00004 -0.00004 1.92722 A16 1.89512 -0.00000 0.00000 0.00001 0.00001 1.89513 A17 1.88428 0.00000 0.00000 0.00001 0.00001 1.88429 A18 1.87738 -0.00000 0.00000 -0.00000 -0.00000 1.87738 A19 2.01933 -0.00000 0.00000 0.00002 0.00002 2.01935 A20 1.86919 0.00001 0.00000 0.00007 0.00007 1.86926 A21 1.88540 0.00000 0.00000 0.00004 0.00004 1.88544 A22 1.90427 -0.00000 0.00000 -0.00005 -0.00005 1.90422 A23 1.91846 -0.00000 0.00000 -0.00004 -0.00004 1.91842 A24 1.86030 -0.00000 0.00000 -0.00005 -0.00005 1.86025 A25 1.92370 -0.00001 0.00000 -0.00006 -0.00006 1.92364 A26 1.95700 0.00000 0.00000 0.00001 0.00001 1.95700 A27 1.93516 0.00000 0.00000 0.00001 0.00001 1.93516 A28 1.87227 0.00000 0.00000 0.00001 0.00001 1.87228 A29 1.88599 0.00001 0.00000 0.00007 0.00007 1.88606 A30 1.88713 -0.00000 0.00000 -0.00003 -0.00003 1.88710 A31 1.89529 0.00001 0.00000 0.00005 0.00005 1.89533 D1 -3.10854 -0.00000 0.00000 0.00009 0.00009 -3.10845 D2 -1.01817 -0.00000 0.00000 0.00010 0.00010 -1.01807 D3 1.07103 -0.00000 0.00000 0.00013 0.00013 1.07116 D4 1.00375 0.00000 0.00000 0.00013 0.00013 1.00388 D5 3.09413 0.00000 0.00000 0.00014 0.00014 3.09427 D6 -1.09986 0.00000 0.00000 0.00017 0.00017 -1.09969 D7 -1.00407 -0.00000 0.00000 0.00010 0.00010 -1.00398 D8 1.08630 -0.00000 0.00000 0.00010 0.00010 1.08641 D9 -3.10768 0.00000 0.00000 0.00013 0.00013 -3.10755 D10 3.06229 0.00000 0.00000 0.00008 0.00008 3.06237 D11 -1.10931 0.00000 0.00000 0.00011 0.00011 -1.10921 D12 0.97315 0.00000 0.00000 0.00010 0.00010 0.97325 D13 -1.07670 -0.00000 0.00000 0.00006 0.00006 -1.07664 D14 1.03488 0.00000 0.00000 0.00009 0.00009 1.03496 D15 3.11734 0.00000 0.00000 0.00008 0.00008 3.11742 D16 0.96099 -0.00000 0.00000 0.00006 0.00006 0.96105 D17 3.07257 0.00000 0.00000 0.00009 0.00009 3.07266 D18 -1.12816 -0.00000 0.00000 0.00008 0.00008 -1.12808 D19 -3.10262 -0.00000 0.00000 0.00001 0.00001 -3.10261 D20 -0.97549 -0.00000 0.00000 0.00001 0.00001 -0.97548 D21 1.02234 -0.00000 0.00000 0.00001 0.00001 1.02235 D22 1.03004 0.00000 0.00000 0.00004 0.00004 1.03008 D23 -3.12602 -0.00000 0.00000 0.00005 0.00005 -3.12597 D24 -1.12818 0.00000 0.00000 0.00004 0.00004 -1.12814 D25 -1.05143 0.00000 0.00000 0.00004 0.00004 -1.05138 D26 1.07570 -0.00000 0.00000 0.00005 0.00005 1.07575 D27 3.07354 0.00000 0.00000 0.00005 0.00005 3.07358 D28 -1.08469 0.00000 0.00000 0.00022 0.00022 -1.08447 D29 1.02829 0.00000 0.00000 0.00021 0.00021 1.02850 D30 -3.14126 -0.00000 0.00000 0.00019 0.00019 -3.14107 D31 3.05066 0.00000 0.00000 0.00018 0.00018 3.05084 D32 -1.14809 0.00000 0.00000 0.00016 0.00016 -1.14793 D33 0.96312 -0.00000 0.00000 0.00013 0.00013 0.96325 D34 0.94237 -0.00000 0.00000 0.00011 0.00011 0.94248 D35 3.02681 -0.00000 0.00000 0.00009 0.00009 3.02689 D36 -1.14517 -0.00000 0.00000 0.00006 0.00006 -1.14511 D37 -1.09170 0.00000 0.00000 0.00022 0.00022 -1.09148 D38 0.99274 0.00000 0.00000 0.00020 0.00020 0.99293 D39 3.10395 0.00000 0.00000 0.00017 0.00017 3.10412 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000354 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.531243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5327 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5376 -DE/DX = 0.0 ! ! R4 R(1,17) 1.4429 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0943 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0943 -DE/DX = 0.0 ! ! R11 R(10,11) 1.5294 -DE/DX = 0.0 ! ! R12 R(10,15) 1.0941 -DE/DX = 0.0 ! ! R13 R(10,16) 1.0947 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0925 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0922 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0907 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9639 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.3808 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.7343 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.2781 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.3762 -DE/DX = 0.0 ! ! A5 A(6,1,17) 109.5808 -DE/DX = 0.0 ! ! A6 A(10,1,17) 105.3415 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.3086 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7612 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.2436 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2029 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5575 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6618 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.0037 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.1771 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.4237 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5822 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.9612 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5659 -DE/DX = 0.0 ! ! A19 A(1,10,11) 115.6991 -DE/DX = 0.0 ! ! A20 A(1,10,15) 107.0966 -DE/DX = 0.0 ! ! A21 A(1,10,16) 108.0253 -DE/DX = 0.0 ! ! A22 A(11,10,15) 109.1065 -DE/DX = 0.0 ! ! A23 A(11,10,16) 109.9198 -DE/DX = 0.0 ! ! A24 A(15,10,16) 106.5874 -DE/DX = 0.0 ! ! A25 A(10,11,12) 110.2199 -DE/DX = 0.0 ! ! A26 A(10,11,13) 112.1276 -DE/DX = 0.0 ! ! A27 A(10,11,14) 110.8762 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.2731 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.0594 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.1246 -DE/DX = 0.0 ! ! A31 A(1,17,18) 108.5919 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.1062 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.3366 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.3656 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 57.5108 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.2804 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -63.0174 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -57.529 -DE/DX = 0.0 ! ! D8 D(17,1,2,4) 62.2406 -DE/DX = 0.0 ! ! D9 D(17,1,2,5) -178.0572 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 175.4563 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -63.559 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 55.7573 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -61.6906 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.2941 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 178.6104 -DE/DX = 0.0 ! ! D16 D(17,1,6,7) 55.0605 -DE/DX = 0.0 ! ! D17 D(17,1,6,8) 176.0452 -DE/DX = 0.0 ! ! D18 D(17,1,6,9) -64.6385 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.7669 -DE/DX = 0.0 ! ! D20 D(2,1,10,15) -55.8917 -DE/DX = 0.0 ! ! D21 D(2,1,10,16) 58.576 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.017 -DE/DX = 0.0 ! ! D23 D(6,1,10,15) -179.1078 -DE/DX = 0.0 ! ! D24 D(6,1,10,16) -64.6401 -DE/DX = 0.0 ! ! D25 D(17,1,10,11) -60.2422 -DE/DX = 0.0 ! ! D26 D(17,1,10,15) 61.633 -DE/DX = 0.0 ! ! D27 D(17,1,10,16) 176.1006 -DE/DX = 0.0 ! ! D28 D(2,1,17,18) -62.1481 -DE/DX = 0.0 ! ! D29 D(6,1,17,18) 58.9166 -DE/DX = 0.0 ! ! D30 D(10,1,17,18) -179.9809 -DE/DX = 0.0 ! ! D31 D(1,10,11,12) 174.7898 -DE/DX = 0.0 ! ! D32 D(1,10,11,13) -65.7807 -DE/DX = 0.0 ! ! D33 D(1,10,11,14) 55.1828 -DE/DX = 0.0 ! ! D34 D(15,10,11,12) 53.9937 -DE/DX = 0.0 ! ! D35 D(15,10,11,13) 173.4232 -DE/DX = 0.0 ! ! D36 D(15,10,11,14) -65.6133 -DE/DX = 0.0 ! ! D37 D(16,10,11,12) -62.55 -DE/DX = 0.0 ! ! D38 D(16,10,11,13) 56.8795 -DE/DX = 0.0 ! ! D39 D(16,10,11,14) 177.8431 -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 0.617247D+00 0.156889D+01 0.523324D+01 x -0.499416D+00 -0.126939D+01 -0.423423D+01 y -0.458956D-01 -0.116655D+00 -0.389119D+00 z 0.359821D+00 0.914574D+00 0.305069D+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 0.676977D+02 0.100318D+02 0.111618D+02 aniso 0.884124D+01 0.131014D+01 0.145772D+01 xx 0.660312D+02 0.978481D+01 0.108871D+02 yx -0.235566D+01 -0.349072D+00 -0.388395D+00 yy 0.661414D+02 0.980114D+01 0.109052D+02 zx -0.145736D+01 -0.215959D+00 -0.240286D+00 zy 0.325416D+01 0.482217D+00 0.536539D+00 zz 0.709206D+02 0.105093D+02 0.116932D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07981709 0.01965224 0.07213025 6 2.32597775 0.22849834 1.67085549 1 3.99506674 0.20575484 0.45905030 1 2.33677315 1.99112928 2.75224111 1 2.46871016 -1.33253854 3.01560455 6 -2.42820944 0.14065594 1.76302143 1 -4.15135456 0.14583039 0.63418940 1 -2.49653908 -1.46457740 3.06114424 1 -2.40797979 1.86538491 2.90377060 6 0.01028879 -2.40679362 -1.52377963 6 -2.23094300 -2.82216907 -3.30058970 1 -1.91305007 -4.49241557 -4.47177170 1 -3.99425801 -3.12236734 -2.27075285 1 -2.48639858 -1.20402435 -4.55128627 1 1.75202743 -2.33855554 -2.63588546 1 0.19520296 -4.01422011 -0.23483860 8 -0.14422100 2.06577879 -1.72902072 1 -0.20169485 3.64124036 -0.81643211 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.617247D+00 0.156889D+01 0.523324D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.617247D+00 0.156889D+01 0.523324D+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 0.676977D+02 0.100318D+02 0.111618D+02 aniso 0.884124D+01 0.131014D+01 0.145772D+01 xx 0.677540D+02 0.100401D+02 0.111711D+02 yx 0.150578D+01 0.223134D+00 0.248270D+00 yy 0.668365D+02 0.990415D+01 0.110199D+02 zx 0.252472D+01 0.374124D+00 0.416270D+00 zy 0.408877D+01 0.605893D+00 0.674146D+00 zz 0.685025D+02 0.101510D+02 0.112945D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C5H12O1\BESSELMAN\25-De c-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C5H12O UW-Bootcamp tert-amyl alcohol\\0,1\C,-0.05604800 89,0.0091303407,-0.0111503023\C,0.0018323278,0.007970835,1.520305328\H ,1.0391017116,0.0100902075,1.8602263258\H,-0.493271763,0.8946906546,1. 9278688885\H,-0.4982442402,-0.8709917502,1.9348246869\C,-1.5112260806, 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THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 55 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 37.3 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 06:03:19 2021.