Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556905/Gau-28863.inp" -scrdir="/scratch/webmo-13362/556905/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28864. 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 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ----------------------- C7H14O2 isoamyl acetate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 H 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 11 B13 6 A12 5 D11 0 H 6 B14 5 A13 4 D12 0 H 5 B15 4 A14 3 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 5 A16 6 D15 0 H 4 B18 5 A17 6 D16 0 O 2 B19 1 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.54 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.54 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.275 B20 1.09 B21 1.09 B22 1.09 A1 120. A2 120. 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 A17 109.47122 A18 120. A19 109.47122 A20 109.47122 A21 109.47122 D1 180. D2 -180. D3 180. D4 -60. D5 180. D6 -60. D7 60. D8 -180. D9 -180. D10 -60. D11 60. D12 60. D13 -60. D14 60. D15 60. D16 -60. D17 180. D18 -180. D19 -60. D20 60. 18 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(1,21) 1.09 estimate D2E/DX2 ! ! R3 R(1,22) 1.09 estimate D2E/DX2 ! ! R4 R(1,23) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,20) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.54 estimate D2E/DX2 ! ! R9 R(4,18) 1.09 estimate D2E/DX2 ! ! R10 R(4,19) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.54 estimate D2E/DX2 ! ! R12 R(5,16) 1.09 estimate D2E/DX2 ! ! R13 R(5,17) 1.09 estimate D2E/DX2 ! ! R14 R(6,7) 1.54 estimate D2E/DX2 ! ! R15 R(6,11) 1.54 estimate D2E/DX2 ! ! R16 R(6,15) 1.09 estimate D2E/DX2 ! ! R17 R(7,8) 1.09 estimate D2E/DX2 ! ! R18 R(7,9) 1.09 estimate D2E/DX2 ! ! R19 R(7,10) 1.09 estimate D2E/DX2 ! ! R20 R(11,12) 1.09 estimate D2E/DX2 ! ! R21 R(11,13) 1.09 estimate D2E/DX2 ! ! R22 R(11,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.4712 estimate D2E/DX2 ! ! A4 A(21,1,22) 109.4712 estimate D2E/DX2 ! ! A5 A(21,1,23) 109.4712 estimate D2E/DX2 ! ! A6 A(22,1,23) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,20) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,20) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,18) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,19) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,18) 109.4712 estimate D2E/DX2 ! ! A15 A(5,4,19) 109.4712 estimate D2E/DX2 ! ! A16 A(18,4,19) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,16) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,17) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A21 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A22 A(16,5,17) 109.4712 estimate D2E/DX2 ! ! A23 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A24 A(5,6,11) 109.4712 estimate D2E/DX2 ! ! A25 A(5,6,15) 109.4712 estimate D2E/DX2 ! ! A26 A(7,6,11) 109.4712 estimate D2E/DX2 ! ! A27 A(7,6,15) 109.4712 estimate D2E/DX2 ! ! A28 A(11,6,15) 109.4712 estimate D2E/DX2 ! ! A29 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A30 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A31 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A32 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A33 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A34 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A35 A(6,11,12) 109.4712 estimate D2E/DX2 ! ! A36 A(6,11,13) 109.4712 estimate D2E/DX2 ! ! A37 A(6,11,14) 109.4712 estimate D2E/DX2 ! ! A38 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A39 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A40 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(21,1,2,20) 0.0 estimate D2E/DX2 ! ! D3 D(22,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(22,1,2,20) 120.0 estimate D2E/DX2 ! ! D5 D(23,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(23,1,2,20) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(20,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,18) -60.0 estimate D2E/DX2 ! ! D11 D(2,3,4,19) 60.0 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,5,16) -60.0 estimate D2E/DX2 ! ! D14 D(3,4,5,17) 60.0 estimate D2E/DX2 ! ! D15 D(18,4,5,6) 60.0 estimate D2E/DX2 ! ! D16 D(18,4,5,16) 180.0 estimate D2E/DX2 ! ! D17 D(18,4,5,17) -60.0 estimate D2E/DX2 ! ! D18 D(19,4,5,6) -60.0 estimate D2E/DX2 ! ! D19 D(19,4,5,16) 60.0 estimate D2E/DX2 ! ! D20 D(19,4,5,17) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) -60.0 estimate D2E/DX2 ! ! D22 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,15) 60.0 estimate D2E/DX2 ! ! D24 D(16,5,6,7) 180.0 estimate D2E/DX2 ! ! D25 D(16,5,6,11) 60.0 estimate D2E/DX2 ! ! D26 D(16,5,6,15) -60.0 estimate D2E/DX2 ! ! D27 D(17,5,6,7) 60.0 estimate D2E/DX2 ! ! D28 D(17,5,6,11) -60.0 estimate D2E/DX2 ! ! D29 D(17,5,6,15) 180.0 estimate D2E/DX2 ! ! D30 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D31 D(5,6,7,9) -60.0 estimate D2E/DX2 ! ! D32 D(5,6,7,10) 60.0 estimate D2E/DX2 ! ! D33 D(11,6,7,8) -60.0 estimate D2E/DX2 ! ! D34 D(11,6,7,9) 60.0 estimate D2E/DX2 ! ! D35 D(11,6,7,10) 180.0 estimate D2E/DX2 ! ! D36 D(15,6,7,8) 60.0 estimate D2E/DX2 ! ! D37 D(15,6,7,9) -180.0 estimate D2E/DX2 ! ! D38 D(15,6,7,10) -60.0 estimate D2E/DX2 ! ! D39 D(5,6,11,12) -180.0 estimate D2E/DX2 ! ! D40 D(5,6,11,13) -60.0 estimate D2E/DX2 ! ! D41 D(5,6,11,14) 60.0 estimate D2E/DX2 ! ! D42 D(7,6,11,12) 60.0 estimate D2E/DX2 ! ! D43 D(7,6,11,13) 180.0 estimate D2E/DX2 ! ! D44 D(7,6,11,14) -60.0 estimate D2E/DX2 ! ! D45 D(15,6,11,12) -60.0 estimate D2E/DX2 ! ! D46 D(15,6,11,13) 60.0 estimate D2E/DX2 ! ! D47 D(15,6,11,14) -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= 119 maximum allowed number of steps= 138. 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 8 0 1.299038 0.000000 2.290000 4 6 0 1.299038 0.000000 3.790000 5 6 0 2.750964 0.000000 4.303333 6 6 0 2.750964 0.000000 5.843333 7 6 0 2.025001 1.257405 6.356667 8 1 0 2.025001 1.257405 7.446667 9 1 0 2.538832 2.147386 5.993333 10 1 0 0.997339 1.257405 5.993333 11 6 0 4.202890 0.000000 6.356667 12 1 0 4.202890 0.000000 7.446667 13 1 0 4.716721 -0.889981 5.993333 14 1 0 4.716721 0.889981 5.993333 15 1 0 2.237133 -0.889981 6.206667 16 1 0 3.264795 -0.889981 3.940000 17 1 0 3.264795 0.889981 3.940000 18 1 0 0.785207 0.889981 4.153333 19 1 0 0.785207 -0.889981 4.153333 20 8 0 -1.104182 0.000000 2.177500 21 1 0 -1.027662 0.000000 -0.363333 22 1 0 0.513831 0.889981 -0.363333 23 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 C 4.006445 2.598076 1.500000 0.000000 5 C 5.107493 3.899207 2.482257 1.540000 0.000000 6 C 6.458510 5.107493 3.838524 2.514809 1.540000 7 C 6.788881 5.374195 4.318086 2.948875 2.514809 8 H 7.818858 6.369490 5.357173 3.934374 3.462461 9 H 6.853975 5.557797 4.456796 3.317082 2.740870 10 H 6.204498 4.733702 3.922597 2.554754 2.740870 11 C 7.620466 6.392540 4.997012 3.875582 2.514809 12 H 8.550855 7.249344 5.918071 4.669429 3.462461 13 H 7.678513 6.547648 5.117353 4.162607 2.740870 14 H 7.678513 6.547648 5.117353 4.162607 2.740870 15 H 6.657292 5.251153 4.124605 2.740870 2.163046 16 H 5.193703 4.148609 2.716389 2.163046 1.090000 17 H 5.193703 4.148609 2.716389 2.163046 1.090000 18 H 4.319583 2.870214 2.127933 1.090000 2.163046 19 H 4.319583 2.870214 2.127933 1.090000 2.163046 20 O 2.441460 1.275000 2.405852 2.894067 4.402422 21 H 1.090000 2.163046 3.528982 4.760642 6.004647 22 H 1.090000 2.163046 2.906681 4.319583 5.251153 23 H 1.090000 2.163046 2.906681 4.319583 5.251153 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.163046 1.090000 0.000000 9 H 2.163046 1.090000 1.779963 0.000000 10 H 2.163046 1.090000 1.779963 1.779963 0.000000 11 C 1.540000 2.514809 2.740870 2.740870 3.462461 12 H 2.163046 2.740870 2.514809 3.080996 3.737486 13 H 2.163046 3.462461 3.737486 3.737486 4.294772 14 H 2.163046 2.740870 3.080996 2.514809 3.737486 15 H 1.090000 2.163046 2.488748 3.059760 2.488748 16 H 2.163046 3.462461 4.294772 3.737486 3.737486 17 H 2.163046 2.740870 3.737486 2.514809 3.080996 18 H 2.740870 2.554754 3.538097 2.835819 1.888280 19 H 2.740870 3.317082 4.122426 3.960606 2.835819 20 O 5.319820 5.370129 6.255955 5.695911 4.534098 21 H 7.266411 7.487204 8.479146 7.598576 6.788881 22 H 6.657292 6.897611 7.963337 6.788881 6.385608 23 H 6.657292 7.214797 8.239600 7.330310 6.726980 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 2.488748 3.059760 0.000000 16 H 2.740870 3.737486 2.514809 3.080996 2.488748 17 H 2.740870 3.737486 3.080996 2.514809 3.059760 18 H 4.162607 4.828941 4.691553 4.340783 3.080996 19 H 4.162607 4.828941 4.340783 4.691553 2.514809 20 O 6.755032 7.478578 7.016806 7.016806 5.309486 21 H 8.515696 9.399722 8.613780 8.613780 7.390254 22 H 7.717488 8.683163 7.825584 7.620466 7.021605 23 H 7.717488 8.683163 7.620466 7.825584 6.792251 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 3.059760 2.488748 0.000000 19 H 2.488748 3.059760 1.779963 0.000000 20 O 4.794417 4.794417 2.875026 2.875026 0.000000 21 H 6.142958 6.142958 4.947609 4.947609 2.541985 22 H 5.408766 5.107493 4.524812 4.862323 3.140998 23 H 5.107493 5.408766 4.862323 4.524812 3.140998 21 22 23 21 H 0.000000 22 H 1.779963 0.000000 23 H 1.779963 1.779963 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.908621 -0.708837 0.315636 2 6 0 2.628005 0.074603 -0.027650 3 8 0 1.286881 -0.582974 0.110111 4 6 0 0.039528 0.180117 -0.224259 5 6 0 -1.189230 -0.720157 0.002149 6 6 0 -2.469845 0.063283 -0.341138 7 6 0 -2.569822 1.305400 0.563711 8 1 0 -3.476231 1.859913 0.320735 9 1 0 -2.603880 0.992841 1.607381 10 1 0 -1.700116 1.942607 0.403461 11 6 0 -3.698603 -0.836991 -0.114730 12 1 0 -4.605013 -0.282478 -0.357705 13 1 0 -3.627841 -1.716151 -0.755174 14 1 0 -3.732662 -1.149550 0.928940 15 1 0 -2.435787 0.375842 -1.384807 16 1 0 -1.118467 -1.599318 -0.638296 17 1 0 -1.223288 -1.032716 1.045819 18 1 0 -0.031234 1.059277 0.416186 19 1 0 0.073587 0.492676 -1.267929 20 8 0 2.707711 1.282171 -0.428962 21 1 0 4.778326 -0.071630 0.155386 22 1 0 3.874562 -1.021396 1.359306 23 1 0 3.979383 -1.587998 -0.324809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3334522 0.5627856 0.5206058 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 449.5644290909 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.27D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.614081515 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0107 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17419 -19.13894 -10.32923 -10.23671 -10.20964 Alpha occ. eigenvalues -- -10.19241 -10.18434 -10.17414 -10.17348 -1.03377 Alpha occ. eigenvalues -- -0.97213 -0.81681 -0.75472 -0.72505 -0.68577 Alpha occ. eigenvalues -- -0.62934 -0.56411 -0.55037 -0.48530 -0.47581 Alpha occ. eigenvalues -- -0.45618 -0.44543 -0.43929 -0.43305 -0.41592 Alpha occ. eigenvalues -- -0.40672 -0.39023 -0.38043 -0.37190 -0.35047 Alpha occ. eigenvalues -- -0.34176 -0.33331 -0.32617 -0.31594 -0.28041 Alpha occ. eigenvalues -- -0.25978 Alpha virt. eigenvalues -- -0.01098 0.07190 0.08453 0.11707 0.11794 Alpha virt. eigenvalues -- 0.12585 0.14114 0.15164 0.15454 0.16274 Alpha virt. eigenvalues -- 0.16760 0.16854 0.17343 0.19285 0.19425 Alpha virt. eigenvalues -- 0.21345 0.22872 0.24067 0.24703 0.25570 Alpha virt. eigenvalues -- 0.26505 0.28195 0.33978 0.49142 0.51162 Alpha virt. eigenvalues -- 0.51785 0.52795 0.53116 0.53798 0.55505 Alpha virt. eigenvalues -- 0.57581 0.59105 0.60408 0.61480 0.63497 Alpha virt. eigenvalues -- 0.63909 0.68368 0.69351 0.71631 0.72165 Alpha virt. eigenvalues -- 0.74026 0.77144 0.80480 0.84316 0.85251 Alpha virt. eigenvalues -- 0.86252 0.86749 0.88344 0.89610 0.90250 Alpha virt. eigenvalues -- 0.90743 0.92104 0.92783 0.93207 0.93970 Alpha virt. eigenvalues -- 0.95097 0.96043 0.98024 0.98926 0.99295 Alpha virt. eigenvalues -- 1.02753 1.04493 1.09146 1.14794 1.16407 Alpha virt. eigenvalues -- 1.27665 1.31542 1.36846 1.37596 1.39127 Alpha virt. eigenvalues -- 1.43414 1.45726 1.48657 1.48974 1.54269 Alpha virt. eigenvalues -- 1.61127 1.63640 1.69416 1.73075 1.74543 Alpha virt. eigenvalues -- 1.78257 1.79635 1.81013 1.83973 1.87233 Alpha virt. eigenvalues -- 1.88478 1.91771 1.92486 1.93993 1.97147 Alpha virt. eigenvalues -- 1.98705 2.00665 2.02270 2.07626 2.09173 Alpha virt. eigenvalues -- 2.12573 2.13356 2.15195 2.18215 2.24352 Alpha virt. eigenvalues -- 2.25913 2.27906 2.30708 2.32184 2.32873 Alpha virt. eigenvalues -- 2.40174 2.42949 2.48453 2.51117 2.54101 Alpha virt. eigenvalues -- 2.55755 2.62915 2.67863 2.72408 2.77700 Alpha virt. eigenvalues -- 2.88006 2.94533 2.98036 3.87674 3.98728 Alpha virt. eigenvalues -- 4.10709 4.16396 4.28154 4.29349 4.39635 Alpha virt. eigenvalues -- 4.42990 4.58902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209289 0.346605 -0.056695 0.002673 -0.000034 0.000001 2 C 0.346605 4.428024 0.212071 -0.006639 0.003235 -0.000040 3 O -0.056695 0.212071 8.334287 0.175690 -0.027782 0.001957 4 C 0.002673 -0.006639 0.175690 4.860124 0.367064 -0.039607 5 C -0.000034 0.003235 -0.027782 0.367064 5.074887 0.367745 6 C 0.000001 -0.000040 0.001957 -0.039607 0.367745 4.887589 7 C 0.000000 0.000007 0.000071 -0.007831 -0.053991 0.377463 8 H 0.000000 -0.000000 -0.000001 0.000408 0.005367 -0.031610 9 H -0.000000 -0.000001 -0.000011 -0.000902 -0.005628 -0.035905 10 H -0.000000 -0.000006 -0.000053 -0.000281 -0.007066 -0.033917 11 C -0.000000 0.000001 -0.000029 0.003892 -0.048156 0.382987 12 H 0.000000 -0.000000 0.000000 -0.000149 0.004869 -0.031227 13 H -0.000000 0.000000 -0.000001 0.000016 -0.003927 -0.032032 14 H 0.000000 0.000000 -0.000001 0.000059 -0.006689 -0.034004 15 H -0.000000 -0.000002 -0.000017 -0.004932 -0.046010 0.379885 16 H -0.000002 -0.000026 0.001945 -0.032823 0.365118 -0.033238 17 H -0.000003 -0.000045 0.002012 -0.035008 0.363485 -0.032459 18 H 0.000100 -0.002810 -0.029189 0.369203 -0.041103 -0.005222 19 H 0.000074 -0.003401 -0.030624 0.364954 -0.043717 0.000535 20 O -0.066001 0.497015 -0.063165 0.004710 0.000416 0.000008 21 H 0.366555 -0.021924 0.001787 -0.000074 0.000001 -0.000000 22 H 0.356038 -0.022354 0.002235 -0.000072 -0.000005 -0.000000 23 H 0.356087 -0.022365 0.002233 -0.000083 -0.000005 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000007 -0.000000 -0.000001 -0.000006 0.000001 -0.000000 3 O 0.000071 -0.000001 -0.000011 -0.000053 -0.000029 0.000000 4 C -0.007831 0.000408 -0.000902 -0.000281 0.003892 -0.000149 5 C -0.053991 0.005367 -0.005628 -0.007066 -0.048156 0.004869 6 C 0.377463 -0.031610 -0.035905 -0.033917 0.382987 -0.031227 7 C 5.127391 0.369151 0.374780 0.372237 -0.056237 -0.003846 8 H 0.369151 0.571442 -0.029310 -0.025543 -0.004031 0.004482 9 H 0.374780 -0.029310 0.572461 -0.031068 -0.006069 -0.000227 10 H 0.372237 -0.025543 -0.031068 0.565156 0.005353 -0.000033 11 C -0.056237 -0.004031 -0.006069 0.005353 5.094143 0.370754 12 H -0.003846 0.004482 -0.000227 -0.000033 0.370754 0.573313 13 H 0.005660 -0.000047 -0.000007 -0.000220 0.370400 -0.028233 14 H -0.006472 -0.000256 0.005639 -0.000007 0.375258 -0.029844 15 H -0.046770 -0.003400 0.005786 -0.002794 -0.042653 -0.003079 16 H 0.005936 -0.000168 0.000002 -0.000062 -0.004622 -0.000032 17 H -0.008499 -0.000064 0.006006 0.000061 -0.005260 -0.000008 18 H 0.002323 -0.000039 0.000664 0.005078 -0.000052 0.000005 19 H -0.001203 -0.000077 0.000128 0.000673 -0.000016 0.000006 20 O -0.000001 -0.000000 0.000000 -0.000015 0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 -0.000002 -0.000003 0.000100 2 C 0.000000 0.000000 -0.000002 -0.000026 -0.000045 -0.002810 3 O -0.000001 -0.000001 -0.000017 0.001945 0.002012 -0.029189 4 C 0.000016 0.000059 -0.004932 -0.032823 -0.035008 0.369203 5 C -0.003927 -0.006689 -0.046010 0.365118 0.363485 -0.041103 6 C -0.032032 -0.034004 0.379885 -0.033238 -0.032459 -0.005222 7 C 0.005660 -0.006472 -0.046770 0.005936 -0.008499 0.002323 8 H -0.000047 -0.000256 -0.003400 -0.000168 -0.000064 -0.000039 9 H -0.000007 0.005639 0.005786 0.000002 0.006006 0.000664 10 H -0.000220 -0.000007 -0.002794 -0.000062 0.000061 0.005078 11 C 0.370400 0.375258 -0.042653 -0.004622 -0.005260 -0.000052 12 H -0.028233 -0.029844 -0.003079 -0.000032 -0.000008 0.000005 13 H 0.574110 -0.029649 -0.003063 0.004812 -0.000336 0.000001 14 H -0.029649 0.572864 0.005645 -0.000308 0.005317 0.000005 15 H -0.003063 0.005645 0.624507 -0.003955 0.006153 -0.000303 16 H 0.004812 -0.000308 -0.003955 0.587820 -0.034450 0.005607 17 H -0.000336 0.005317 0.006153 -0.034450 0.589934 -0.006219 18 H 0.000001 0.000005 -0.000303 0.005607 -0.006219 0.583302 19 H -0.000009 0.000008 0.006072 -0.006355 0.005936 -0.045056 20 O -0.000000 -0.000000 -0.000001 -0.000002 -0.000002 0.004612 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 -0.000017 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000004 19 20 21 22 23 1 C 0.000074 -0.066001 0.366555 0.356038 0.356087 2 C -0.003401 0.497015 -0.021924 -0.022354 -0.022365 3 O -0.030624 -0.063165 0.001787 0.002235 0.002233 4 C 0.364954 0.004710 -0.000074 -0.000072 -0.000083 5 C -0.043717 0.000416 0.000001 -0.000005 -0.000005 6 C 0.000535 0.000008 -0.000000 -0.000000 -0.000000 7 C -0.001203 -0.000001 -0.000000 0.000000 -0.000000 8 H -0.000077 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000128 0.000000 0.000000 -0.000000 0.000000 10 H 0.000673 -0.000015 0.000000 0.000000 0.000000 11 C -0.000016 0.000000 0.000000 0.000000 0.000000 12 H 0.000006 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000009 -0.000000 0.000000 0.000000 0.000000 14 H 0.000008 -0.000000 0.000000 -0.000000 0.000000 15 H 0.006072 -0.000001 0.000000 -0.000000 0.000000 16 H -0.006355 -0.000002 0.000000 0.000000 0.000001 17 H 0.005936 -0.000002 0.000000 0.000001 0.000000 18 H -0.045056 0.004612 0.000002 -0.000017 0.000004 19 H 0.595005 0.004100 0.000002 0.000004 -0.000013 20 O 0.004100 8.073984 0.003064 0.001276 0.001277 21 H 0.000002 0.003064 0.498602 -0.023935 -0.023930 22 H 0.000004 0.001276 -0.023935 0.521374 -0.022549 23 H -0.000013 0.001277 -0.023930 -0.022549 0.521289 Mulliken charges: 1 1 C -0.514689 2 C 0.592654 3 O -0.526722 4 C -0.020391 5 C -0.268071 6 C -0.088912 7 C -0.450169 8 H 0.143696 9 H 0.143661 10 H 0.152507 11 C -0.435664 12 H 0.143249 13 H 0.142525 14 H 0.142435 15 H 0.128932 16 H 0.144802 17 H 0.143446 18 H 0.159104 19 H 0.152974 20 O -0.461277 21 H 0.199851 22 H 0.188004 23 H 0.188054 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061220 2 C 0.592654 3 O -0.526722 4 C 0.291686 5 C 0.020177 6 C 0.040020 7 C -0.010304 11 C -0.007454 20 O -0.461277 Electronic spatial extent (au): = 2190.5162 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6294 Y= -1.5868 Z= 0.4673 Tot= 1.7698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2662 YY= -60.1451 ZZ= -55.2795 XY= -7.0101 XZ= 2.8810 YZ= 1.2249 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9641 YY= -4.9148 ZZ= -0.0492 XY= -7.0101 XZ= 2.8810 YZ= 1.2249 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.1700 YYY= -3.2244 ZZZ= -0.2224 XYY= -1.5664 XXY= -20.1026 XXZ= 7.1910 XZZ= 6.0343 YZZ= -1.2063 YYZ= -0.2860 XYZ= 3.9759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2288.8711 YYYY= -329.0287 ZZZZ= -124.7935 XXXY= -79.4244 XXXZ= 30.4194 YYYX= -5.3328 YYYZ= 1.5522 ZZZX= -0.2827 ZZZY= -4.9526 XXYY= -484.0771 XXZZ= -424.6410 YYZZ= -75.0461 XXYZ= 4.9221 YYXZ= 5.1795 ZZXY= 1.2358 N-N= 4.495644290909D+02 E-N=-1.889522841579D+03 KE= 4.211235659122D+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 0.016373372 -0.000019390 0.022209583 2 6 -0.046748481 0.000088579 0.085396552 3 8 -0.043610710 -0.000319317 -0.031023000 4 6 0.000460064 0.000312597 -0.027049691 5 6 -0.018155563 -0.005371696 -0.003160595 6 6 0.009931231 0.016950440 -0.004278921 7 6 0.000978720 -0.013869163 0.001523552 8 1 -0.001908690 0.003792788 0.003646550 9 1 -0.000027827 0.005113116 -0.000078025 10 1 -0.002773580 0.005644217 0.005936254 11 6 -0.013259953 -0.005694442 -0.002649437 12 1 0.004043939 0.000038923 0.003727968 13 1 0.005744871 -0.001902233 0.000768607 14 1 0.004356775 0.002253331 0.000241195 15 1 -0.002509326 -0.004693565 0.001815060 16 1 0.003409552 -0.001561179 -0.004233168 17 1 0.003725507 0.001999296 -0.002928435 18 1 -0.004967789 -0.001209224 -0.006801270 19 1 -0.005117706 -0.001560382 -0.001716503 20 8 0.083277144 0.000003391 -0.041652365 21 1 -0.000854114 0.000001476 0.005726906 22 1 0.003817345 0.000808992 -0.002708763 23 1 0.003815219 -0.000806555 -0.002712053 ------------------------------------------------------------------- Cartesian Forces: Max 0.085396552 RMS 0.018722198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092946291 RMS 0.014467426 Search for a local minimum. Step number 1 out of a maximum of 119 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 0.00237 Eigenvalues --- 0.00270 0.00369 0.00369 0.03840 0.03921 Eigenvalues --- 0.04607 0.04607 0.04896 0.05007 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05774 0.07243 Eigenvalues --- 0.07243 0.07655 0.10955 0.11701 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16074 Eigenvalues --- 0.16074 0.21948 0.22065 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.74643 RFO step: Lambda=-5.48607458D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.11578050 RMS(Int)= 0.00259794 Iteration 2 RMS(Cart)= 0.00404599 RMS(Int)= 0.00022158 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00022153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02252 0.00000 -0.05253 -0.05253 2.85765 R2 2.05980 -0.00110 0.00000 -0.00217 -0.00217 2.05763 R3 2.05980 0.00336 0.00000 0.00662 0.00662 2.06642 R4 2.05980 0.00336 0.00000 0.00662 0.00662 2.06642 R5 2.83459 -0.08481 0.00000 -0.17771 -0.17771 2.65688 R6 2.40940 -0.09295 0.00000 -0.09202 -0.09202 2.31738 R7 2.83459 -0.03524 0.00000 -0.07383 -0.07383 2.76076 R8 2.91018 -0.00597 0.00000 -0.01392 -0.01392 2.89626 R9 2.05980 -0.00091 0.00000 -0.00180 -0.00180 2.05800 R10 2.05980 0.00311 0.00000 0.00613 0.00613 2.06593 R11 2.91018 0.01065 0.00000 0.02485 0.02485 2.93503 R12 2.05980 0.00429 0.00000 0.00845 0.00845 2.06825 R13 2.05980 0.00437 0.00000 0.00859 0.00859 2.06839 R14 2.91018 0.00599 0.00000 0.01397 0.01397 2.92415 R15 2.91018 0.00153 0.00000 0.00357 0.00357 2.91375 R16 2.05980 0.00562 0.00000 0.01106 0.01106 2.07087 R17 2.05980 0.00365 0.00000 0.00718 0.00718 2.06698 R18 2.05980 0.00419 0.00000 0.00824 0.00824 2.06804 R19 2.05980 0.00064 0.00000 0.00125 0.00125 2.06105 R20 2.05980 0.00373 0.00000 0.00734 0.00734 2.06714 R21 2.05980 0.00401 0.00000 0.00788 0.00788 2.06769 R22 2.05980 0.00381 0.00000 0.00751 0.00751 2.06731 A1 1.91063 -0.00877 0.00000 -0.03206 -0.03199 1.87864 A2 1.91063 0.00319 0.00000 0.01162 0.01162 1.92226 A3 1.91063 0.00320 0.00000 0.01166 0.01166 1.92230 A4 1.91063 0.00294 0.00000 0.01117 0.01124 1.92187 A5 1.91063 0.00294 0.00000 0.01117 0.01124 1.92188 A6 1.91063 -0.00350 0.00000 -0.01355 -0.01359 1.89704 A7 2.09440 -0.03262 0.00000 -0.08490 -0.08490 2.00950 A8 2.09440 0.02302 0.00000 0.05990 0.05990 2.15430 A9 2.09440 0.00961 0.00000 0.02500 0.02500 2.11939 A10 2.09440 -0.03584 0.00000 -0.09327 -0.09327 2.00113 A11 1.91063 -0.01173 0.00000 -0.03541 -0.03511 1.87553 A12 1.91063 -0.00155 0.00000 -0.01630 -0.01581 1.89482 A13 1.91063 0.00066 0.00000 -0.00841 -0.00817 1.90246 A14 1.91063 0.01021 0.00000 0.04263 0.04215 1.95278 A15 1.91063 0.00619 0.00000 0.02505 0.02448 1.93512 A16 1.91063 -0.00378 0.00000 -0.00755 -0.00860 1.90203 A17 1.91063 0.02090 0.00000 0.06590 0.06573 1.97636 A18 1.91063 -0.00785 0.00000 -0.02784 -0.02779 1.88284 A19 1.91063 -0.00438 0.00000 -0.00451 -0.00520 1.90544 A20 1.91063 -0.00529 0.00000 -0.01465 -0.01426 1.89637 A21 1.91063 -0.00500 0.00000 -0.00602 -0.00664 1.90400 A22 1.91063 0.00163 0.00000 -0.01288 -0.01326 1.89737 A23 1.91063 0.01280 0.00000 0.05699 0.05707 1.96770 A24 1.91063 -0.00480 0.00000 -0.01282 -0.01309 1.89754 A25 1.91063 -0.00286 0.00000 -0.01312 -0.01334 1.89729 A26 1.91063 -0.00378 0.00000 -0.00849 -0.00863 1.90200 A27 1.91063 -0.00287 0.00000 -0.01135 -0.01146 1.89917 A28 1.91063 0.00150 0.00000 -0.01120 -0.01151 1.89912 A29 1.91063 0.00333 0.00000 0.01057 0.01044 1.92107 A30 1.91063 0.00172 0.00000 0.00652 0.00634 1.91698 A31 1.91063 0.01073 0.00000 0.04117 0.04085 1.95149 A32 1.91063 -0.00367 0.00000 -0.01666 -0.01665 1.89399 A33 1.91063 -0.00714 0.00000 -0.02667 -0.02693 1.88370 A34 1.91063 -0.00497 0.00000 -0.01494 -0.01527 1.89536 A35 1.91063 0.00427 0.00000 0.01583 0.01570 1.92633 A36 1.91063 0.00528 0.00000 0.01987 0.01972 1.93035 A37 1.91063 0.00255 0.00000 0.00895 0.00887 1.91950 A38 1.91063 -0.00444 0.00000 -0.01548 -0.01566 1.89497 A39 1.91063 -0.00369 0.00000 -0.01439 -0.01445 1.89619 A40 1.91063 -0.00396 0.00000 -0.01477 -0.01487 1.89577 D1 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D2 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D3 -1.04720 0.00018 0.00000 0.00114 0.00109 -1.04611 D4 2.09440 0.00019 0.00000 0.00120 0.00115 2.09555 D5 1.04720 -0.00019 0.00000 -0.00120 -0.00115 1.04604 D6 -2.09440 -0.00019 0.00000 -0.00114 -0.00109 -2.09548 D7 3.14159 0.00002 0.00000 0.00025 0.00025 -3.14134 D8 -0.00000 0.00001 0.00000 0.00019 0.00019 0.00019 D9 3.14159 -0.00112 0.00000 -0.00467 -0.00472 3.13688 D10 -1.04720 0.00325 0.00000 0.01587 0.01603 -1.03117 D11 1.04720 -0.00193 0.00000 -0.00851 -0.00862 1.03858 D12 3.14159 0.00142 0.00000 0.01804 0.01819 -3.12340 D13 -1.04720 0.00293 0.00000 0.02340 0.02312 -1.02408 D14 1.04720 -0.00257 0.00000 -0.01218 -0.01227 1.03492 D15 1.04720 0.00425 0.00000 0.03358 0.03424 1.08144 D16 3.14159 0.00576 0.00000 0.03895 0.03917 -3.10243 D17 -1.04720 0.00026 0.00000 0.00337 0.00378 -1.04342 D18 -1.04720 -0.00116 0.00000 0.00139 0.00126 -1.04594 D19 1.04720 0.00035 0.00000 0.00675 0.00619 1.05339 D20 3.14159 -0.00515 0.00000 -0.02883 -0.02920 3.11239 D21 -1.04720 -0.00330 0.00000 -0.02475 -0.02480 -1.07200 D22 3.14159 -0.00358 0.00000 -0.04140 -0.04144 3.10015 D23 1.04720 -0.00073 0.00000 -0.01179 -0.01191 1.03529 D24 3.14159 -0.00324 0.00000 -0.02204 -0.02201 3.11958 D25 1.04720 -0.00352 0.00000 -0.03869 -0.03865 1.00855 D26 -1.04720 -0.00067 0.00000 -0.00908 -0.00912 -1.05632 D27 1.04720 0.00107 0.00000 0.00639 0.00647 1.05367 D28 -1.04720 0.00079 0.00000 -0.01026 -0.01017 -1.05737 D29 3.14159 0.00364 0.00000 0.01935 0.01936 -3.12223 D30 3.14159 0.00208 0.00000 0.01170 0.01172 -3.12987 D31 -1.04720 0.00067 0.00000 0.00177 0.00162 -1.04557 D32 1.04720 0.00221 0.00000 0.01267 0.01264 1.05984 D33 -1.04720 0.00173 0.00000 0.02569 0.02581 -1.02139 D34 1.04720 0.00033 0.00000 0.01576 0.01571 1.06291 D35 3.14159 0.00187 0.00000 0.02667 0.02673 -3.11486 D36 1.04720 -0.00050 0.00000 -0.00018 -0.00010 1.04710 D37 3.14159 -0.00191 0.00000 -0.01011 -0.01019 3.13140 D38 -1.04720 -0.00037 0.00000 0.00080 0.00082 -1.04638 D39 -3.14159 0.00509 0.00000 0.02772 0.02758 -3.11401 D40 -1.04720 0.00550 0.00000 0.03062 0.03055 -1.01665 D41 1.04720 0.00543 0.00000 0.03017 0.03008 1.07728 D42 1.04720 -0.00534 0.00000 -0.02903 -0.02897 1.01822 D43 3.14159 -0.00493 0.00000 -0.02613 -0.02601 3.11558 D44 -1.04720 -0.00499 0.00000 -0.02658 -0.02648 -1.07368 D45 -1.04720 -0.00043 0.00000 -0.00307 -0.00310 -1.05030 D46 1.04720 -0.00002 0.00000 -0.00017 -0.00014 1.04706 D47 3.14159 -0.00009 0.00000 -0.00062 -0.00060 3.14099 Item Value Threshold Converged? Maximum Force 0.092946 0.000450 NO RMS Force 0.014467 0.000300 NO Maximum Displacement 0.380956 0.001800 NO RMS Displacement 0.116680 0.001200 NO Predicted change in Energy=-2.918976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119823 -0.036392 0.095367 2 6 0 0.046486 -0.016345 1.605658 3 8 0 1.288810 0.002453 2.263690 4 6 0 1.205753 0.021385 3.722135 5 6 0 2.639262 0.033261 4.264245 6 6 0 2.707671 0.027959 5.815880 7 6 0 2.039824 1.272313 6.448333 8 1 0 2.123245 1.229940 7.538123 9 1 0 2.538750 2.180606 6.096617 10 1 0 0.980967 1.336760 6.194926 11 6 0 4.187632 -0.019780 6.245836 12 1 0 4.266450 -0.052777 7.336377 13 1 0 4.679841 -0.905906 5.833861 14 1 0 4.710848 0.870283 5.884161 15 1 0 2.202733 -0.871092 6.186884 16 1 0 3.148061 -0.859877 3.888349 17 1 0 3.159304 0.918993 3.886000 18 1 0 0.649370 0.906799 4.026285 19 1 0 0.668991 -0.869182 4.059717 20 8 0 -1.008443 -0.016201 2.230915 21 1 0 -0.900584 -0.049655 -0.284353 22 1 0 0.644740 0.851456 -0.267867 23 1 0 0.658822 -0.925381 -0.243637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512203 0.000000 3 O 2.463668 1.405962 0.000000 4 C 3.786295 2.413462 1.460931 0.000000 5 C 4.871546 3.713897 2.413895 1.532635 0.000000 6 C 6.278962 4.980948 3.825163 2.576736 1.553152 7 C 6.764561 5.393101 4.437094 3.113302 2.581631 8 H 7.811012 6.407830 5.479293 4.106599 3.523719 9 H 6.839685 5.586294 4.582361 3.475238 2.824674 10 H 6.311239 4.874991 4.162904 2.809882 2.859473 11 C 7.373982 6.219354 4.925561 3.906708 2.515347 12 H 8.344280 7.116922 5.882308 4.736678 3.477520 13 H 7.381066 6.335377 5.007028 4.169957 2.740382 14 H 7.443769 6.391241 5.056806 4.204839 2.759747 15 H 6.491673 5.134942 4.121867 2.804545 2.169090 16 H 4.922912 3.942334 2.615329 2.139348 1.094472 17 H 4.951777 3.970447 2.640205 2.156133 1.094547 18 H 4.077027 2.659906 2.081699 1.089049 2.186176 19 H 4.087933 2.671563 2.090367 1.093244 2.176741 20 O 2.415358 1.226304 2.297562 2.669796 4.176437 21 H 1.088850 2.114283 3.359864 4.526991 5.764298 22 H 1.093504 2.149669 2.746709 4.113863 5.018724 23 H 1.093501 2.149696 2.746716 4.113739 5.016187 6 7 8 9 10 6 C 0.000000 7 C 1.547395 0.000000 8 H 2.180007 1.093799 0.000000 9 H 2.177438 1.094362 1.776049 0.000000 10 H 2.199577 1.090663 1.766461 1.774381 0.000000 11 C 1.541891 2.514675 2.737426 2.753684 3.482168 12 H 2.179042 2.739042 2.505872 3.083822 3.745414 13 H 2.182174 3.477342 3.741996 3.765617 4.340690 14 H 2.174141 2.759400 3.092027 2.545602 3.771761 15 H 1.095855 2.165428 2.499299 3.071468 2.523368 16 H 2.167389 3.511117 4.328791 3.806868 3.852507 17 H 2.173097 2.818443 3.808951 2.619844 3.201690 18 H 2.865591 2.816608 3.822268 3.078736 2.235582 19 H 2.836404 3.488648 4.315144 4.116572 3.085875 20 O 5.163664 5.360859 6.287033 5.687899 4.636987 21 H 7.087903 7.464761 8.483633 7.584185 6.887921 22 H 6.476558 6.872461 7.953785 6.772043 6.489705 23 H 6.467178 7.177708 8.206444 7.306169 6.831996 11 12 13 14 15 11 C 0.000000 12 H 1.093883 0.000000 13 H 1.094172 1.776591 0.000000 14 H 1.093973 1.777207 1.777172 0.000000 15 H 2.160562 2.499980 2.502379 3.068333 0.000000 16 H 2.710021 3.713637 2.476587 3.069042 2.485364 17 H 2.739996 3.751695 3.071881 2.530278 3.068142 18 H 4.278347 4.996075 4.774718 4.466390 3.200316 19 H 4.228645 4.934038 4.385870 4.763501 2.622443 20 O 6.566491 7.341088 6.791860 6.844147 5.166448 21 H 8.278539 9.207268 8.325074 8.389578 7.223728 22 H 7.465887 8.471066 7.523393 7.374350 6.859907 23 H 7.442169 8.439967 7.287315 7.562621 6.613487 16 17 18 19 20 16 H 0.000000 17 H 1.778907 0.000000 18 H 3.063271 2.513881 0.000000 19 H 2.485004 3.070733 1.776403 0.000000 20 O 4.553614 4.580830 2.612207 2.624095 0.000000 21 H 5.870216 5.900238 4.679612 4.691070 2.517802 22 H 5.144843 4.856151 4.294511 4.657163 3.119255 23 H 4.824305 5.167981 4.646419 4.303733 3.119261 21 22 23 21 H 0.000000 22 H 1.788938 0.000000 23 H 1.788939 1.777058 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.778123 -0.712095 0.313873 2 6 0 2.551806 0.102371 -0.031887 3 8 0 1.325876 -0.567611 0.126060 4 6 0 0.148322 0.228632 -0.211106 5 6 0 -1.083720 -0.655300 0.011849 6 6 0 -2.419760 0.057163 -0.334094 7 6 0 -2.673414 1.309375 0.538863 8 1 0 -3.628283 1.768815 0.267690 9 1 0 -2.712309 1.024282 1.594722 10 1 0 -1.891553 2.058712 0.409504 11 6 0 -3.578945 -0.939011 -0.130736 12 1 0 -4.532598 -0.472472 -0.394307 13 1 0 -3.439487 -1.825102 -0.757319 14 1 0 -3.621409 -1.254496 0.915898 15 1 0 -2.394396 0.359639 -1.387073 16 1 0 -0.982985 -1.539140 -0.625763 17 1 0 -1.110288 -0.977832 1.057459 18 1 0 0.134000 1.112807 0.424549 19 1 0 0.218340 0.542939 -1.255851 20 8 0 2.600211 1.263552 -0.423215 21 1 0 4.650290 -0.081378 0.149207 22 1 0 3.736195 -1.030437 1.359172 23 1 0 3.831304 -1.600674 -0.321220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2991023 0.5882534 0.5411967 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 456.4861379179 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.29D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 0.003016 0.002276 -0.006208 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.643186510 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0099 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 0.006041503 0.000161304 0.007947868 2 6 -0.002612556 0.000484631 0.034928291 3 8 -0.026743175 -0.000963421 -0.016855104 4 6 0.008440568 -0.000836836 -0.007608946 5 6 -0.011347372 -0.001704738 0.005765602 6 6 0.005552377 0.010173565 -0.004004990 7 6 0.002278406 -0.009132514 -0.003800895 8 1 0.000009718 0.001295752 0.001304284 9 1 -0.000271754 0.002428614 0.000294663 10 1 -0.002884954 0.001569310 0.000339711 11 6 -0.007797642 -0.004184119 -0.000640490 12 1 0.002076675 0.000096673 0.001203593 13 1 0.002497764 -0.000431409 0.000318453 14 1 0.002207473 0.000851335 0.000213940 15 1 -0.001172650 -0.001832681 0.000583203 16 1 0.002937321 0.000619915 -0.002037957 17 1 0.001975733 0.000309410 -0.001963755 18 1 -0.002991894 0.000928852 0.000242767 19 1 -0.002427514 0.000184960 0.000098405 20 8 0.021625276 0.000005665 -0.012825263 21 1 -0.000312403 -0.000012528 -0.000887679 22 1 0.001463027 -0.000314903 -0.001305678 23 1 0.001456073 0.000303163 -0.001310021 ------------------------------------------------------------------- Cartesian Forces: Max 0.034928291 RMS 0.007297931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036875279 RMS 0.005025007 Search for a local minimum. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-02 DEPred=-2.92D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.7974D-01 Trust test= 9.97D-01 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.00269 0.00369 0.00369 0.03477 0.03683 Eigenvalues --- 0.04529 0.04825 0.04872 0.05157 0.05416 Eigenvalues --- 0.05533 0.05566 0.05592 0.05624 0.07155 Eigenvalues --- 0.07388 0.08286 0.11011 0.12189 0.13471 Eigenvalues --- 0.15768 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16724 Eigenvalues --- 0.16774 0.21831 0.22393 0.22789 0.25000 Eigenvalues --- 0.26447 0.27914 0.28519 0.28519 0.28519 Eigenvalues --- 0.28947 0.31324 0.33385 0.34775 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35294 0.74078 RFO step: Lambda=-5.17548477D-03 EMin= 2.36823760D-03 Quartic linear search produced a step of 0.36416. Iteration 1 RMS(Cart)= 0.07994305 RMS(Int)= 0.00126760 Iteration 2 RMS(Cart)= 0.00245977 RMS(Int)= 0.00012442 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00012441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85765 -0.00402 -0.01913 0.00542 -0.01371 2.84394 R2 2.05763 0.00060 -0.00079 0.00327 0.00248 2.06011 R3 2.06642 0.00088 0.00241 0.00052 0.00293 2.06935 R4 2.06642 0.00088 0.00241 0.00051 0.00292 2.06933 R5 2.65688 -0.03688 -0.06471 -0.07390 -0.13861 2.51827 R6 2.31738 -0.02514 -0.03351 -0.01170 -0.04521 2.27216 R7 2.76076 -0.00962 -0.02689 -0.00705 -0.03394 2.72682 R8 2.89626 -0.00454 -0.00507 -0.01490 -0.01997 2.87629 R9 2.05800 0.00235 -0.00065 0.00987 0.00921 2.06722 R10 2.06593 0.00107 0.00223 0.00147 0.00370 2.06963 R11 2.93503 -0.00408 0.00905 -0.03067 -0.02162 2.91341 R12 2.06825 0.00156 0.00308 0.00234 0.00542 2.07367 R13 2.06839 0.00187 0.00313 0.00347 0.00660 2.07499 R14 2.92415 -0.00347 0.00509 -0.02279 -0.01771 2.90645 R15 2.91375 -0.00056 0.00130 -0.00427 -0.00297 2.91078 R16 2.07087 0.00224 0.00403 0.00384 0.00787 2.07873 R17 2.06698 0.00125 0.00261 0.00170 0.00431 2.07130 R18 2.06804 0.00180 0.00300 0.00335 0.00635 2.07440 R19 2.06105 0.00281 0.00046 0.01033 0.01078 2.07184 R20 2.06714 0.00135 0.00267 0.00200 0.00468 2.07182 R21 2.06769 0.00135 0.00287 0.00179 0.00466 2.07235 R22 2.06731 0.00168 0.00273 0.00321 0.00594 2.07325 A1 1.87864 0.00102 -0.01165 0.03079 0.01905 1.89769 A2 1.92226 0.00105 0.00423 -0.00003 0.00415 1.92641 A3 1.92230 0.00105 0.00425 -0.00010 0.00409 1.92639 A4 1.92187 -0.00047 0.00409 -0.00655 -0.00255 1.91932 A5 1.92188 -0.00047 0.00409 -0.00654 -0.00253 1.91934 A6 1.89704 -0.00213 -0.00495 -0.01726 -0.02224 1.87480 A7 2.00950 -0.01740 -0.03092 -0.05197 -0.08289 1.92660 A8 2.15430 0.00869 0.02181 0.01750 0.03931 2.19360 A9 2.11939 0.00871 0.00910 0.03448 0.04358 2.16297 A10 2.00113 -0.00182 -0.03396 0.03544 0.00148 2.00261 A11 1.87553 -0.00266 -0.01278 0.00625 -0.00642 1.86910 A12 1.89482 0.00034 -0.00576 0.01528 0.00970 1.90452 A13 1.90246 0.00004 -0.00297 0.00599 0.00311 1.90557 A14 1.95278 0.00209 0.01535 -0.00746 0.00772 1.96050 A15 1.93512 0.00210 0.00892 0.00260 0.01132 1.94644 A16 1.90203 -0.00196 -0.00313 -0.02144 -0.02493 1.87711 A17 1.97636 0.00111 0.02393 -0.02358 0.00021 1.97656 A18 1.88284 0.00011 -0.01012 0.02532 0.01513 1.89798 A19 1.90544 -0.00029 -0.00189 -0.00637 -0.00850 1.89693 A20 1.89637 -0.00004 -0.00519 0.01504 0.00987 1.90624 A21 1.90400 0.00028 -0.00242 0.00084 -0.00180 1.90219 A22 1.89737 -0.00128 -0.00483 -0.01079 -0.01570 1.88167 A23 1.96770 -0.00113 0.02078 -0.03989 -0.01969 1.94801 A24 1.89754 0.00111 -0.00477 0.02568 0.02095 1.91849 A25 1.89729 -0.00019 -0.00486 -0.00848 -0.01372 1.88357 A26 1.90200 0.00186 -0.00314 0.02990 0.02683 1.92884 A27 1.89917 -0.00029 -0.00417 -0.00820 -0.01275 1.88642 A28 1.89912 -0.00141 -0.00419 0.00197 -0.00214 1.89698 A29 1.92107 0.00097 0.00380 0.00312 0.00683 1.92790 A30 1.91698 0.00171 0.00231 0.00962 0.01183 1.92881 A31 1.95149 0.00191 0.01488 -0.00797 0.00676 1.95825 A32 1.89399 -0.00160 -0.00606 -0.00313 -0.00924 1.88475 A33 1.88370 -0.00139 -0.00981 0.00590 -0.00404 1.87966 A34 1.89536 -0.00178 -0.00556 -0.00768 -0.01338 1.88198 A35 1.92633 0.00202 0.00572 0.00785 0.01342 1.93975 A36 1.93035 0.00237 0.00718 0.00882 0.01584 1.94619 A37 1.91950 0.00144 0.00323 0.00610 0.00924 1.92874 A38 1.89497 -0.00207 -0.00570 -0.00655 -0.01245 1.88251 A39 1.89619 -0.00194 -0.00526 -0.00879 -0.01411 1.88208 A40 1.89577 -0.00200 -0.00541 -0.00813 -0.01365 1.88212 D1 3.14157 0.00001 -0.00001 0.00129 0.00128 -3.14033 D2 0.00005 -0.00000 0.00002 -0.00086 -0.00084 -0.00080 D3 -1.04611 0.00066 0.00040 0.01203 0.01246 -1.03365 D4 2.09555 0.00065 0.00042 0.00989 0.01033 2.10588 D5 1.04604 -0.00065 -0.00042 -0.00944 -0.00989 1.03616 D6 -2.09548 -0.00066 -0.00040 -0.01159 -0.01201 -2.10749 D7 -3.14134 -0.00000 0.00009 -0.00194 -0.00185 3.14000 D8 0.00019 0.00001 0.00007 0.00016 0.00023 0.00042 D9 3.13688 -0.00000 -0.00172 0.00482 0.00308 3.13996 D10 -1.03117 0.00114 0.00584 0.00824 0.01413 -1.01704 D11 1.03858 -0.00100 -0.00314 -0.00532 -0.00850 1.03008 D12 -3.12340 0.00036 0.00662 -0.03563 -0.02897 3.13081 D13 -1.02408 0.00108 0.00842 -0.01414 -0.00578 -1.02986 D14 1.03492 -0.00054 -0.00447 -0.01621 -0.02073 1.01419 D15 1.08144 0.00041 0.01247 -0.05397 -0.04128 1.04015 D16 -3.10243 0.00113 0.01426 -0.03247 -0.01809 -3.12052 D17 -1.04342 -0.00049 0.00138 -0.03455 -0.03305 -1.07647 D18 -1.04594 -0.00002 0.00046 -0.02307 -0.02267 -1.06861 D19 1.05339 0.00070 0.00225 -0.00157 0.00052 1.05390 D20 3.11239 -0.00092 -0.01063 -0.00365 -0.01443 3.09796 D21 -1.07200 0.00103 -0.00903 0.08532 0.07614 -0.99586 D22 3.10015 -0.00137 -0.01509 0.05559 0.04056 3.14071 D23 1.03529 -0.00020 -0.00434 0.04347 0.03920 1.07449 D24 3.11958 0.00021 -0.00802 0.05805 0.04988 -3.11373 D25 1.00855 -0.00218 -0.01408 0.02832 0.01429 1.02284 D26 -1.05632 -0.00102 -0.00332 0.01620 0.01294 -1.04338 D27 1.05367 0.00161 0.00236 0.06189 0.06413 1.11780 D28 -1.05737 -0.00079 -0.00370 0.03216 0.02855 -1.02882 D29 -3.12223 0.00038 0.00705 0.02004 0.02719 -3.09504 D30 -3.12987 -0.00073 0.00427 -0.05259 -0.04818 3.10514 D31 -1.04557 -0.00104 0.00059 -0.04853 -0.04784 -1.09342 D32 1.05984 -0.00088 0.00460 -0.05692 -0.05219 1.00764 D33 -1.02139 0.00123 0.00940 -0.02534 -0.01596 -1.03734 D34 1.06291 0.00092 0.00572 -0.02128 -0.01562 1.04729 D35 -3.11486 0.00108 0.00973 -0.02967 -0.01997 -3.13483 D36 1.04710 0.00044 -0.00003 -0.01051 -0.01062 1.03649 D37 3.13140 0.00013 -0.00371 -0.00645 -0.01028 3.12112 D38 -1.04638 0.00029 0.00030 -0.01484 -0.01463 -1.06101 D39 -3.11401 0.00015 0.01005 -0.00817 0.00199 -3.11201 D40 -1.01665 0.00041 0.01112 -0.00554 0.00576 -1.01089 D41 1.07728 0.00036 0.01095 -0.00612 0.00500 1.08227 D42 1.01822 -0.00034 -0.01055 0.00583 -0.00490 1.01332 D43 3.11558 -0.00008 -0.00947 0.00846 -0.00114 3.11444 D44 -1.07368 -0.00013 -0.00964 0.00788 -0.00190 -1.07558 D45 -1.05030 -0.00025 -0.00113 -0.00262 -0.00379 -1.05408 D46 1.04706 0.00001 -0.00005 0.00001 -0.00002 1.04704 D47 3.14099 -0.00004 -0.00022 -0.00057 -0.00078 3.14021 Item Value Threshold Converged? Maximum Force 0.036875 0.000450 NO RMS Force 0.005025 0.000300 NO Maximum Displacement 0.268631 0.001800 NO RMS Displacement 0.080747 0.001200 NO Predicted change in Energy=-5.464912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196320 -0.010581 0.202704 2 6 0 0.028886 0.005474 1.698225 3 8 0 1.218502 -0.005998 2.298672 4 6 0 1.167329 0.010001 3.740649 5 6 0 2.605196 -0.008637 4.239528 6 6 0 2.716350 0.020944 5.776943 7 6 0 2.005988 1.248091 6.372780 8 1 0 2.064665 1.230901 7.467156 9 1 0 2.479475 2.174400 6.022412 10 1 0 0.945753 1.287707 6.096455 11 6 0 4.198247 -0.001501 6.196540 12 1 0 4.300002 -0.011233 7.288123 13 1 0 4.714287 -0.885386 5.802750 14 1 0 4.718281 0.887495 5.818498 15 1 0 2.225224 -0.881794 6.169243 16 1 0 3.098833 -0.911775 3.858976 17 1 0 3.132204 0.861591 3.826422 18 1 0 0.624644 0.900864 4.070083 19 1 0 0.609226 -0.864926 4.090639 20 8 0 -1.019574 0.027808 2.286394 21 1 0 -0.790635 0.000562 -0.260172 22 1 0 0.773256 0.860297 -0.125713 23 1 0 0.745893 -0.904687 -0.109808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504950 0.000000 3 O 2.331944 1.332611 0.000000 4 C 3.668834 2.338283 1.442973 0.000000 5 C 4.700919 3.618811 2.385340 1.522068 0.000000 6 C 6.117491 4.884531 3.787168 2.558531 1.541712 7 C 6.552022 5.225370 4.334885 3.027264 2.547387 8 H 7.602911 6.239121 5.381369 4.022767 3.499458 9 H 6.622382 5.422935 4.495601 3.407755 2.821370 10 H 6.081407 4.672173 4.021345 2.689135 2.807568 11 C 7.207051 6.133389 4.906351 3.901026 2.523442 12 H 8.188002 7.034890 5.864324 4.732723 3.488023 13 H 7.248299 6.292355 5.027166 4.199392 2.767782 14 H 7.265798 6.304366 5.043408 4.206746 2.785916 15 H 6.362001 5.059758 4.094121 2.795087 2.151879 16 H 4.754478 3.864552 2.605883 2.143451 1.097340 17 H 4.744621 3.859111 2.597881 2.143198 1.098039 18 H 3.996351 2.604297 2.076767 1.093924 2.185976 19 H 4.002054 2.611137 2.078489 1.095202 2.176992 20 O 2.412807 1.202378 2.238365 2.626351 4.117648 21 H 1.090164 2.122960 3.253361 4.454243 5.637291 22 H 1.095053 2.147454 2.612730 3.978323 4.813146 23 H 1.095044 2.147434 2.613767 3.979986 4.814212 6 7 8 9 10 6 C 0.000000 7 C 1.538026 0.000000 8 H 2.178418 1.096082 0.000000 9 H 2.180307 1.097724 1.774695 0.000000 10 H 2.200406 1.096368 1.770314 1.773136 0.000000 11 C 1.540320 2.529533 2.772264 2.778317 3.500113 12 H 2.189214 2.772409 2.563529 3.113413 3.789236 13 H 2.194049 3.494501 3.777487 3.795382 4.360097 14 H 2.181827 2.791736 3.142877 2.590358 3.803866 15 H 1.100018 2.150791 2.484720 3.070265 2.519738 16 H 2.166762 3.489776 4.321981 3.819494 3.805232 17 H 2.164291 2.810993 3.811951 2.640435 3.180439 18 H 2.839518 2.707598 3.704414 2.978906 2.087808 19 H 2.840485 3.409391 4.232217 4.057965 2.961482 20 O 5.112837 5.228926 6.148191 5.550589 4.468380 21 H 6.981842 7.305716 8.329350 7.408782 6.714052 22 H 6.270684 6.625740 7.710820 6.514407 6.239216 23 H 6.276411 6.945951 7.981872 7.077444 6.585153 11 12 13 14 15 11 C 0.000000 12 H 1.096359 0.000000 13 H 1.096640 1.772599 0.000000 14 H 1.097117 1.772701 1.772955 0.000000 15 H 2.160667 2.512861 2.515902 3.077131 0.000000 16 H 2.738890 3.743372 2.527577 3.114436 2.470106 17 H 2.738401 3.756189 3.075839 2.546504 3.057910 18 H 4.255199 4.969503 4.787275 4.451404 3.185310 19 H 4.249870 4.957270 4.447838 4.789656 2.632932 20 O 6.520411 7.301829 6.787919 6.792481 5.141265 21 H 8.159539 9.104476 8.236995 8.251366 7.156210 22 H 7.241833 8.256057 7.329789 7.134256 6.691006 23 H 7.246001 8.255867 7.120875 7.357758 6.451002 16 17 18 19 20 16 H 0.000000 17 H 1.773979 0.000000 18 H 3.074384 2.519676 0.000000 19 H 2.500801 3.068565 1.765977 0.000000 20 O 4.507450 4.506012 2.578222 2.589452 0.000000 21 H 5.738266 5.729772 4.643778 4.651692 2.556982 22 H 4.942296 4.602609 4.198624 4.558610 3.118580 23 H 4.613851 4.930327 4.554801 4.202858 3.119008 21 22 23 21 H 0.000000 22 H 1.789687 0.000000 23 H 1.789694 1.765267 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.639327 -0.775625 0.327636 2 6 0 2.488020 0.122981 -0.035509 3 8 0 1.332468 -0.528249 0.092756 4 6 0 0.161422 0.250062 -0.231364 5 6 0 -1.046436 -0.653794 -0.029335 6 6 0 -2.387356 0.047329 -0.324692 7 6 0 -2.568798 1.308748 0.536367 8 1 0 -3.509550 1.812039 0.285211 9 1 0 -2.598744 1.046166 1.601802 10 1 0 -1.755890 2.029927 0.391090 11 6 0 -3.553414 -0.933251 -0.098068 12 1 0 -4.516127 -0.463500 -0.331561 13 1 0 -3.454546 -1.827367 -0.725286 14 1 0 -3.583685 -1.259017 0.949131 15 1 0 -2.384024 0.352820 -1.381434 16 1 0 -0.944954 -1.529369 -0.682959 17 1 0 -1.050217 -1.008915 1.009686 18 1 0 0.130308 1.135049 0.410898 19 1 0 0.235136 0.596536 -1.267700 20 8 0 2.577131 1.268238 -0.390694 21 1 0 4.568598 -0.216905 0.214749 22 1 0 3.537539 -1.127511 1.359604 23 1 0 3.652779 -1.658566 -0.319940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2714147 0.6139527 0.5617542 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.7363252561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.17D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999985 -0.004193 -0.000296 0.003503 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.646138409 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0092 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 -0.002540858 -0.000096075 -0.004761761 2 6 0.003544933 0.000102639 -0.014940622 3 8 0.011174982 -0.000452361 0.009524674 4 6 0.005040257 -0.001179000 0.002468512 5 6 -0.001933590 0.000557781 0.003010037 6 6 0.001494821 0.002803062 -0.001338525 7 6 0.000529916 -0.001506302 0.001533288 8 1 -0.000015885 0.001058360 0.000048839 9 1 -0.000320964 0.000414276 0.000268890 10 1 0.001146066 0.000225383 0.002118225 11 6 -0.003130558 -0.001633633 0.000421827 12 1 0.000116472 0.000091674 -0.000090882 13 1 -0.000120339 0.000126969 -0.000076798 14 1 0.000255585 0.000047714 0.000120666 15 1 0.000561435 -0.000427046 0.000606589 16 1 0.000885307 0.001118815 -0.001361412 17 1 0.000985913 -0.000665643 -0.001235376 18 1 -0.000087686 -0.000711015 -0.002448544 19 1 -0.000842325 -0.000107713 -0.000337494 20 8 -0.016878542 0.000262206 0.008161545 21 1 0.000240452 -0.000026575 -0.001680355 22 1 -0.000055025 -0.000084884 0.000015734 23 1 -0.000050369 0.000081370 -0.000027060 ------------------------------------------------------------------- Cartesian Forces: Max 0.016878542 RMS 0.003677484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020017967 RMS 0.003156384 Search for a local minimum. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.95D-03 DEPred=-5.46D-03 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.4853D-01 8.0949D-01 Trust test= 5.40D-01 RLast= 2.70D-01 DXMaxT set to 8.09D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00249 Eigenvalues --- 0.00269 0.00369 0.00369 0.03464 0.03509 Eigenvalues --- 0.04699 0.04737 0.04784 0.05121 0.05335 Eigenvalues --- 0.05376 0.05478 0.05509 0.05554 0.07114 Eigenvalues --- 0.07203 0.08320 0.10908 0.12217 0.13472 Eigenvalues --- 0.15506 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16181 0.16755 Eigenvalues --- 0.17324 0.21426 0.21980 0.24446 0.25008 Eigenvalues --- 0.26444 0.28414 0.28519 0.28519 0.28727 Eigenvalues --- 0.29863 0.32824 0.34677 0.34801 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35052 0.40882 0.82363 RFO step: Lambda=-1.53691837D-03 EMin= 2.36804207D-03 Quartic linear search produced a step of -0.29314. Iteration 1 RMS(Cart)= 0.08229832 RMS(Int)= 0.00151560 Iteration 2 RMS(Cart)= 0.00311609 RMS(Int)= 0.00010415 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00010413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84394 0.00615 0.00402 0.01013 0.01415 2.85810 R2 2.06011 0.00050 -0.00073 0.00189 0.00116 2.06127 R3 2.06935 -0.00010 -0.00086 0.00082 -0.00004 2.06931 R4 2.06933 -0.00009 -0.00085 0.00085 -0.00001 2.06932 R5 2.51827 0.02002 0.04063 -0.00530 0.03533 2.55360 R6 2.27216 0.01872 0.01325 0.00385 0.01710 2.28927 R7 2.72682 0.00354 0.00995 -0.00433 0.00562 2.73245 R8 2.87629 0.00172 0.00585 -0.00290 0.00295 2.87924 R9 2.06722 -0.00127 -0.00270 0.00064 -0.00206 2.06515 R10 2.06963 0.00041 -0.00108 0.00213 0.00105 2.07068 R11 2.91341 0.00366 0.00634 0.00154 0.00788 2.92129 R12 2.07367 -0.00005 -0.00159 0.00180 0.00021 2.07388 R13 2.07499 0.00041 -0.00193 0.00315 0.00122 2.07621 R14 2.90645 0.00107 0.00519 -0.00358 0.00161 2.90806 R15 2.91078 -0.00265 0.00087 -0.00763 -0.00676 2.90403 R16 2.07873 0.00032 -0.00231 0.00341 0.00110 2.07983 R17 2.07130 0.00003 -0.00126 0.00158 0.00031 2.07161 R18 2.07440 0.00012 -0.00186 0.00248 0.00062 2.07502 R19 2.07184 -0.00163 -0.00316 0.00045 -0.00271 2.06913 R20 2.07182 -0.00008 -0.00137 0.00148 0.00010 2.07192 R21 2.07235 -0.00013 -0.00137 0.00137 0.00000 2.07235 R22 2.07325 0.00012 -0.00174 0.00233 0.00059 2.07384 A1 1.89769 0.00248 -0.00558 0.01881 0.01325 1.91094 A2 1.92641 -0.00043 -0.00122 -0.00079 -0.00201 1.92440 A3 1.92639 -0.00036 -0.00120 -0.00047 -0.00167 1.92472 A4 1.91932 -0.00083 0.00075 -0.00281 -0.00204 1.91728 A5 1.91934 -0.00085 0.00074 -0.00286 -0.00210 1.91725 A6 1.87480 -0.00009 0.00652 -0.01236 -0.00585 1.86895 A7 1.92660 0.00286 0.02430 -0.02261 0.00167 1.92828 A8 2.19360 -0.00272 -0.01152 0.00704 -0.00450 2.18910 A9 2.16297 -0.00013 -0.01278 0.01559 0.00280 2.16577 A10 2.00261 0.00888 -0.00043 0.02484 0.02441 2.02701 A11 1.86910 0.00177 0.00188 0.00217 0.00406 1.87316 A12 1.90452 -0.00181 -0.00284 -0.00822 -0.01109 1.89343 A13 1.90557 -0.00121 -0.00091 -0.00754 -0.00848 1.89710 A14 1.96050 0.00103 -0.00226 0.01303 0.01075 1.97125 A15 1.94644 0.00026 -0.00332 0.00959 0.00626 1.95270 A16 1.87711 -0.00018 0.00731 -0.00982 -0.00263 1.87448 A17 1.97656 0.00637 -0.00006 0.02830 0.02801 2.00457 A18 1.89798 -0.00265 -0.00444 -0.01034 -0.01467 1.88330 A19 1.89693 -0.00124 0.00249 0.00400 0.00597 1.90290 A20 1.90624 -0.00171 -0.00289 -0.00508 -0.00777 1.89847 A21 1.90219 -0.00102 0.00053 0.00926 0.00935 1.91155 A22 1.88167 -0.00000 0.00460 -0.02900 -0.02441 1.85727 A23 1.94801 0.00490 0.00577 0.02809 0.03400 1.98201 A24 1.91849 -0.00170 -0.00614 0.00659 0.00014 1.91863 A25 1.88357 -0.00073 0.00402 -0.01041 -0.00638 1.87719 A26 1.92884 -0.00217 -0.00787 0.00669 -0.00153 1.92731 A27 1.88642 -0.00056 0.00374 -0.00939 -0.00565 1.88077 A28 1.89698 0.00022 0.00063 -0.02374 -0.02324 1.87373 A29 1.92790 0.00073 -0.00200 0.00426 0.00226 1.93016 A30 1.92881 0.00044 -0.00347 0.00713 0.00365 1.93246 A31 1.95825 0.00145 -0.00198 0.01145 0.00945 1.96770 A32 1.88475 -0.00089 0.00271 -0.01050 -0.00778 1.87698 A33 1.87966 -0.00132 0.00118 -0.00912 -0.00793 1.87173 A34 1.88198 -0.00056 0.00392 -0.00461 -0.00073 1.88125 A35 1.93975 0.00015 -0.00393 0.00633 0.00242 1.94217 A36 1.94619 -0.00022 -0.00464 0.00572 0.00110 1.94730 A37 1.92874 0.00035 -0.00271 0.00498 0.00229 1.93103 A38 1.88251 0.00005 0.00365 -0.00453 -0.00084 1.88167 A39 1.88208 -0.00025 0.00414 -0.00719 -0.00305 1.87903 A40 1.88212 -0.00009 0.00400 -0.00629 -0.00227 1.87985 D1 -3.14033 -0.00004 -0.00037 -0.00493 -0.00529 3.13756 D2 -0.00080 0.00005 0.00025 0.00556 0.00580 0.00501 D3 -1.03365 0.00025 -0.00365 0.00304 -0.00062 -1.03427 D4 2.10588 0.00034 -0.00303 0.01353 0.01048 2.11636 D5 1.03616 -0.00035 0.00290 -0.01303 -0.01012 1.02604 D6 -2.10749 -0.00026 0.00352 -0.00255 0.00098 -2.10651 D7 3.14000 0.00006 0.00054 0.00598 0.00655 -3.13664 D8 0.00042 -0.00003 -0.00007 -0.00427 -0.00436 -0.00394 D9 3.13996 -0.00014 -0.00090 0.01404 0.01314 -3.13008 D10 -1.01704 0.00112 -0.00414 0.02630 0.02210 -0.99494 D11 1.03008 -0.00081 0.00249 0.00551 0.00806 1.03815 D12 3.13081 0.00094 0.00849 0.05310 0.06170 -3.09067 D13 -1.02986 0.00108 0.00169 0.05801 0.05965 -0.97021 D14 1.01419 -0.00107 0.00608 0.01992 0.02595 1.04014 D15 1.04015 0.00140 0.01210 0.05413 0.06635 1.10651 D16 -3.12052 0.00155 0.00530 0.05904 0.06430 -3.05622 D17 -1.07647 -0.00061 0.00969 0.02095 0.03060 -1.04587 D18 -1.06861 0.00072 0.00665 0.05078 0.05752 -1.01109 D19 1.05390 0.00087 -0.00015 0.05569 0.05547 1.10937 D20 3.09796 -0.00129 0.00423 0.01760 0.02177 3.11973 D21 -0.99586 -0.00209 -0.02232 -0.03708 -0.05939 -1.05525 D22 3.14071 -0.00149 -0.01189 -0.06965 -0.08172 3.05898 D23 1.07449 -0.00037 -0.01149 -0.03869 -0.05031 1.02418 D24 -3.11373 -0.00174 -0.01462 -0.03918 -0.05370 3.11576 D25 1.02284 -0.00114 -0.00419 -0.07175 -0.07603 0.94681 D26 -1.04338 -0.00003 -0.00379 -0.04079 -0.04461 -1.08800 D27 1.11780 -0.00018 -0.01880 -0.00671 -0.02530 1.09250 D28 -1.02882 0.00042 -0.00837 -0.03928 -0.04763 -1.07645 D29 -3.09504 0.00154 -0.00797 -0.00832 -0.01622 -3.11126 D30 3.10514 0.00109 0.01412 0.01933 0.03337 3.13851 D31 -1.09342 0.00073 0.01402 0.01355 0.02747 -1.06594 D32 1.00764 0.00130 0.01530 0.02033 0.03555 1.04319 D33 -1.03734 0.00079 0.00468 0.05216 0.05691 -0.98044 D34 1.04729 0.00043 0.00458 0.04637 0.05101 1.09830 D35 -3.13483 0.00100 0.00585 0.05315 0.05909 -3.07575 D36 1.03649 -0.00054 0.00311 0.02150 0.02463 1.06112 D37 3.12112 -0.00090 0.00301 0.01572 0.01874 3.13985 D38 -1.06101 -0.00033 0.00429 0.02249 0.02681 -1.03419 D39 -3.11201 0.00178 -0.00058 0.02490 0.02419 -3.08782 D40 -1.01089 0.00179 -0.00169 0.02736 0.02553 -0.98536 D41 1.08227 0.00176 -0.00146 0.02653 0.02493 1.10720 D42 1.01332 -0.00177 0.00144 -0.01985 -0.01826 0.99506 D43 3.11444 -0.00176 0.00033 -0.01739 -0.01692 3.09752 D44 -1.07558 -0.00179 0.00056 -0.01822 -0.01753 -1.09310 D45 -1.05408 0.00005 0.00111 0.00212 0.00323 -1.05085 D46 1.04704 0.00006 0.00001 0.00458 0.00457 1.05161 D47 3.14021 0.00003 0.00023 0.00375 0.00397 -3.13901 Item Value Threshold Converged? Maximum Force 0.020018 0.000450 NO RMS Force 0.003156 0.000300 NO Maximum Displacement 0.348059 0.001800 NO RMS Displacement 0.082830 0.001200 NO Predicted change in Energy=-1.769324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212076 -0.071331 0.151840 2 6 0 0.003400 -0.012145 1.648644 3 8 0 1.191874 0.000915 2.291599 4 6 0 1.134456 0.050190 3.735566 5 6 0 2.569789 0.073715 4.246167 6 6 0 2.712241 0.055653 5.785364 7 6 0 2.050517 1.259727 6.478525 8 1 0 2.177620 1.196537 7.565545 9 1 0 2.509504 2.200101 6.145741 10 1 0 0.975522 1.323814 6.280640 11 6 0 4.196378 -0.037347 6.173010 12 1 0 4.320058 -0.106524 7.260227 13 1 0 4.676050 -0.915511 5.724273 14 1 0 4.741757 0.851740 5.831789 15 1 0 2.218885 -0.856611 6.153731 16 1 0 3.089218 -0.800339 3.833101 17 1 0 3.079819 0.958290 3.840575 18 1 0 0.563114 0.934136 4.029661 19 1 0 0.587317 -0.828311 4.095505 20 8 0 -1.071192 0.010668 2.207474 21 1 0 -0.756147 -0.085291 -0.350300 22 1 0 0.792982 0.793827 -0.184534 23 1 0 0.783117 -0.966284 -0.116643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512439 0.000000 3 O 2.354526 1.351307 0.000000 4 C 3.702519 2.374535 1.445948 0.000000 5 C 4.726877 3.652513 2.392549 1.523630 0.000000 6 C 6.164701 4.945186 3.810631 2.586717 1.545880 7 C 6.721498 5.397786 4.455584 3.134641 2.580638 8 H 7.773923 6.418556 5.496883 4.131712 3.526017 9 H 6.809143 5.603433 4.628929 3.510244 2.851935 10 H 6.331782 4.917844 4.208244 2.850400 2.871153 11 C 7.220132 6.168597 4.908550 3.914609 2.524054 12 H 8.210111 7.080417 5.872337 4.753510 3.490055 13 H 7.189695 6.265818 4.976201 4.174976 2.756755 14 H 7.323380 6.379422 5.085128 4.248442 2.799458 15 H 6.377040 5.090904 4.087318 2.801035 2.151149 16 H 4.728751 3.862043 2.572577 2.134012 1.097451 17 H 4.784437 3.900085 2.623020 2.149444 1.098685 18 H 4.021403 2.622588 2.070531 1.092832 2.194070 19 H 4.033153 2.644658 2.075375 1.095756 2.183242 20 O 2.424692 1.211428 2.264650 2.683563 4.173367 21 H 1.090777 2.139635 3.283572 4.504113 5.675794 22 H 1.095034 2.152574 2.630410 4.004596 4.827703 23 H 1.095040 2.152808 2.627201 3.999522 4.827826 6 7 8 9 10 6 C 0.000000 7 C 1.538878 0.000000 8 H 2.180935 1.096249 0.000000 9 H 2.183948 1.098051 1.770066 0.000000 10 H 2.206745 1.094935 1.764149 1.771773 0.000000 11 C 1.536744 2.525957 2.745361 2.802224 3.498322 12 H 2.187830 2.761976 2.526109 3.136990 3.767145 13 H 2.191675 3.491988 3.754088 3.818192 4.360967 14 H 2.180561 2.797766 3.114417 2.626708 3.822153 15 H 1.100600 2.147726 2.492055 3.070507 2.513227 16 H 2.164755 3.510134 4.330088 3.832364 3.869132 17 H 2.175333 2.847649 3.840069 2.679765 3.242775 18 H 2.910837 2.883629 3.895891 3.141480 2.321387 19 H 2.855226 3.489935 4.320908 4.131531 3.091465 20 O 5.207465 5.435725 6.377303 5.755428 4.743846 21 H 7.049535 7.504618 8.538775 7.621420 6.996686 22 H 6.314122 6.796677 7.883091 6.707938 6.489428 23 H 6.292818 7.075145 8.101756 7.226608 6.797559 11 12 13 14 15 11 C 0.000000 12 H 1.096414 0.000000 13 H 1.096641 1.772102 0.000000 14 H 1.097427 1.771026 1.771737 0.000000 15 H 2.140571 2.490360 2.495108 3.063820 0.000000 16 H 2.698728 3.706958 2.471403 3.074899 2.479107 17 H 2.770966 3.790256 3.099581 2.595829 3.063619 18 H 4.328779 5.063019 4.817587 4.551430 3.234196 19 H 4.238747 4.946695 4.402071 4.805895 2.626615 20 O 6.593564 7.389833 6.801211 6.901699 5.210540 21 H 8.190444 9.148138 8.191365 8.326056 7.193620 22 H 7.258948 8.287060 7.274205 7.196688 6.703040 23 H 7.216163 8.226017 7.019530 7.372916 6.433588 16 17 18 19 20 16 H 0.000000 17 H 1.758670 0.000000 18 H 3.070544 2.523913 0.000000 19 H 2.515780 3.077255 1.763842 0.000000 20 O 4.539759 4.560252 2.616126 2.649377 0.000000 21 H 5.727038 5.776429 4.686548 4.703420 2.578889 22 H 4.894431 4.632297 4.222791 4.581743 3.132121 23 H 4.576693 4.963708 4.566381 4.218954 3.129604 21 22 23 21 H 0.000000 22 H 1.788890 0.000000 23 H 1.788876 1.761448 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.669373 -0.805785 0.304079 2 6 0 2.530668 0.130105 -0.034939 3 8 0 1.343551 -0.501173 0.100234 4 6 0 0.166927 0.283307 -0.201283 5 6 0 -1.045532 -0.609692 0.030979 6 6 0 -2.406011 0.040077 -0.310551 7 6 0 -2.709430 1.302453 0.515577 8 1 0 -3.681078 1.723970 0.232762 9 1 0 -2.750820 1.065051 1.586859 10 1 0 -1.961187 2.089568 0.376064 11 6 0 -3.534169 -0.990780 -0.148763 12 1 0 -4.503677 -0.568310 -0.438068 13 1 0 -3.358651 -1.880671 -0.765132 14 1 0 -3.612053 -1.318277 0.895758 15 1 0 -2.377541 0.331896 -1.371377 16 1 0 -0.921805 -1.512446 -0.580680 17 1 0 -1.050066 -0.942366 1.078078 18 1 0 0.170108 1.171479 0.435447 19 1 0 0.229394 0.624953 -1.240541 20 8 0 2.650476 1.282451 -0.388919 21 1 0 4.618663 -0.281714 0.185793 22 1 0 3.569750 -1.167073 1.332984 23 1 0 3.645789 -1.684396 -0.349066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2276158 0.5978072 0.5466250 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.0899190491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.28D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.000302 0.002093 -0.003181 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.647500880 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0095 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 -0.000322357 0.000405387 -0.000632236 2 6 -0.000048440 -0.001309594 -0.002166448 3 8 0.000990841 0.000228255 0.000957711 4 6 -0.000099502 -0.000392113 0.001116067 5 6 0.000207190 0.000804465 0.001229649 6 6 -0.001100702 -0.001457967 -0.000157840 7 6 0.001061604 -0.000004815 -0.001192846 8 1 0.000305777 -0.000033563 -0.000100364 9 1 -0.000245316 0.000153480 -0.000059391 10 1 -0.000268787 -0.000412296 -0.000498261 11 6 -0.000033779 0.000286168 -0.000467593 12 1 -0.000320209 0.000100230 -0.000157293 13 1 -0.000242869 0.000112327 -0.000049046 14 1 0.000473873 0.000071022 0.000086247 15 1 -0.000759607 -0.000149139 -0.000100203 16 1 0.000401039 0.000051466 -0.000208935 17 1 -0.000311090 0.000452163 -0.000056441 18 1 -0.000045928 0.000770823 0.000387264 19 1 0.000057756 -0.000196817 0.000409741 20 8 0.000469152 0.000478057 0.001059897 21 1 0.000141084 0.000026404 0.000104489 22 1 -0.000137478 0.000198663 0.000153347 23 1 -0.000172253 -0.000182608 0.000342483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166448 RMS 0.000588890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002772724 RMS 0.000620637 Search for a local minimum. Step number 4 out of a maximum of 119 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 4 DE= -1.36D-03 DEPred=-1.77D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.3614D+00 8.2657D-01 Trust test= 7.70D-01 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00261 Eigenvalues --- 0.00302 0.00369 0.00369 0.03289 0.03371 Eigenvalues --- 0.04567 0.04822 0.04949 0.05078 0.05257 Eigenvalues --- 0.05358 0.05450 0.05458 0.05526 0.07107 Eigenvalues --- 0.07112 0.08617 0.11001 0.12450 0.13496 Eigenvalues --- 0.15306 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16068 0.16182 0.17250 Eigenvalues --- 0.17784 0.21901 0.22750 0.24333 0.25172 Eigenvalues --- 0.26405 0.28336 0.28519 0.28521 0.28845 Eigenvalues --- 0.31290 0.33132 0.34623 0.34801 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.35480 0.41654 0.83484 RFO step: Lambda=-3.70231636D-04 EMin= 2.35798202D-03 Quartic linear search produced a step of -0.08138. Iteration 1 RMS(Cart)= 0.03228589 RMS(Int)= 0.00072134 Iteration 2 RMS(Cart)= 0.00142930 RMS(Int)= 0.00038579 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00038579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85810 -0.00005 -0.00115 0.00112 -0.00003 2.85807 R2 2.06127 -0.00017 -0.00009 -0.00032 -0.00042 2.06085 R3 2.06931 0.00004 0.00000 0.00004 0.00004 2.06935 R4 2.06932 -0.00002 0.00000 -0.00011 -0.00011 2.06922 R5 2.55360 0.00060 -0.00288 0.00491 0.00203 2.55563 R6 2.28927 0.00008 -0.00139 0.00196 0.00057 2.28984 R7 2.73245 0.00022 -0.00046 0.00147 0.00102 2.73346 R8 2.87924 -0.00137 -0.00024 -0.00380 -0.00404 2.87520 R9 2.06515 0.00075 0.00017 0.00174 0.00191 2.06706 R10 2.07068 0.00026 -0.00009 0.00066 0.00058 2.07125 R11 2.92129 -0.00277 -0.00064 -0.00797 -0.00861 2.91268 R12 2.07388 0.00023 -0.00002 0.00051 0.00049 2.07437 R13 2.07621 0.00024 -0.00010 0.00060 0.00050 2.07672 R14 2.90806 -0.00143 -0.00013 -0.00429 -0.00442 2.90363 R15 2.90403 -0.00030 0.00055 -0.00136 -0.00081 2.90322 R16 2.07983 0.00043 -0.00009 0.00104 0.00095 2.08078 R17 2.07161 -0.00006 -0.00003 -0.00018 -0.00021 2.07140 R18 2.07502 0.00005 -0.00005 0.00010 0.00005 2.07507 R19 2.06913 0.00033 0.00022 0.00065 0.00087 2.07000 R20 2.07192 -0.00020 -0.00001 -0.00052 -0.00053 2.07139 R21 2.07235 -0.00018 -0.00000 -0.00048 -0.00048 2.07187 R22 2.07384 0.00027 -0.00005 0.00063 0.00059 2.07442 A1 1.91094 0.00004 -0.00108 0.00089 -0.00019 1.91075 A2 1.92440 -0.00018 0.00016 -0.00088 -0.00071 1.92369 A3 1.92472 -0.00048 0.00014 -0.00262 -0.00248 1.92224 A4 1.91728 0.00005 0.00017 -0.00005 0.00012 1.91740 A5 1.91725 0.00014 0.00017 0.00010 0.00027 1.91751 A6 1.86895 0.00043 0.00048 0.00257 0.00304 1.87199 A7 1.92828 0.00162 -0.00014 0.00636 0.00392 1.93220 A8 2.18910 0.00053 0.00037 0.00149 -0.00047 2.18863 A9 2.16577 -0.00215 -0.00023 -0.00683 -0.00935 2.15642 A10 2.02701 -0.00125 -0.00199 -0.00200 -0.00399 2.02303 A11 1.87316 -0.00061 -0.00033 -0.00217 -0.00250 1.87066 A12 1.89343 0.00048 0.00090 0.00193 0.00283 1.89626 A13 1.89710 0.00038 0.00069 0.00155 0.00224 1.89934 A14 1.97125 -0.00026 -0.00088 -0.00189 -0.00277 1.96848 A15 1.95270 -0.00009 -0.00051 -0.00093 -0.00144 1.95126 A16 1.87448 0.00015 0.00021 0.00173 0.00195 1.87643 A17 2.00457 -0.00247 -0.00228 -0.00910 -0.01136 1.99321 A18 1.88330 0.00086 0.00119 0.00283 0.00403 1.88733 A19 1.90290 0.00054 -0.00049 0.00067 0.00021 1.90311 A20 1.89847 0.00069 0.00063 0.00246 0.00309 1.90155 A21 1.91155 0.00087 -0.00076 0.00341 0.00267 1.91421 A22 1.85727 -0.00035 0.00199 0.00035 0.00233 1.85959 A23 1.98201 -0.00154 -0.00277 -0.00995 -0.01272 1.96929 A24 1.91863 0.00040 -0.00001 -0.00043 -0.00045 1.91818 A25 1.87719 0.00036 0.00052 0.00268 0.00320 1.88040 A26 1.92731 0.00064 0.00012 0.00085 0.00095 1.92827 A27 1.88077 0.00030 0.00046 0.00305 0.00351 1.88428 A28 1.87373 -0.00010 0.00189 0.00475 0.00664 1.88038 A29 1.93016 -0.00012 -0.00018 -0.00012 -0.00030 1.92986 A30 1.93246 0.00045 -0.00030 0.00263 0.00233 1.93479 A31 1.96770 -0.00091 -0.00077 -0.00487 -0.00563 1.96206 A32 1.87698 -0.00004 0.00063 0.00038 0.00101 1.87798 A33 1.87173 0.00053 0.00065 0.00233 0.00298 1.87471 A34 1.88125 0.00012 0.00006 -0.00016 -0.00009 1.88116 A35 1.94217 -0.00050 -0.00020 -0.00296 -0.00316 1.93901 A36 1.94730 -0.00032 -0.00009 -0.00183 -0.00193 1.94537 A37 1.93103 0.00073 -0.00019 0.00446 0.00428 1.93530 A38 1.88167 0.00032 0.00007 0.00076 0.00082 1.88249 A39 1.87903 -0.00009 0.00025 -0.00034 -0.00009 1.87895 A40 1.87985 -0.00013 0.00018 -0.00004 0.00015 1.87999 D1 3.13756 0.00020 0.00043 0.06406 0.06452 -3.08110 D2 0.00501 -0.00024 -0.00047 -0.05795 -0.05845 -0.05345 D3 -1.03427 0.00018 0.00005 0.06402 0.06410 -0.97017 D4 2.11636 -0.00026 -0.00085 -0.05800 -0.05888 2.05748 D5 1.02604 0.00030 0.00082 0.06503 0.06588 1.09193 D6 -2.10651 -0.00013 -0.00008 -0.05699 -0.05710 -2.16361 D7 -3.13664 -0.00024 -0.00053 -0.06281 -0.06301 3.08353 D8 -0.00394 0.00021 0.00035 0.05729 0.05732 0.05338 D9 -3.13008 0.00007 -0.00107 0.00362 0.00255 -3.12753 D10 -0.99494 -0.00033 -0.00180 0.00117 -0.00063 -0.99557 D11 1.03815 0.00031 -0.00066 0.00512 0.00447 1.04261 D12 -3.09067 0.00007 -0.00502 0.03687 0.03185 -3.05882 D13 -0.97021 -0.00005 -0.00485 0.03611 0.03125 -0.93896 D14 1.04014 0.00027 -0.00211 0.03838 0.03627 1.07641 D15 1.10651 0.00003 -0.00540 0.03705 0.03165 1.13815 D16 -3.05622 -0.00009 -0.00523 0.03629 0.03106 -3.02517 D17 -1.04587 0.00023 -0.00249 0.03856 0.03607 -1.00980 D18 -1.01109 0.00009 -0.00468 0.03685 0.03217 -0.97891 D19 1.10937 -0.00003 -0.00451 0.03609 0.03158 1.14095 D20 3.11973 0.00030 -0.00177 0.03837 0.03660 -3.12686 D21 -1.05525 0.00011 0.00483 -0.05670 -0.05185 -1.10710 D22 3.05898 0.00009 0.00665 -0.05017 -0.04352 3.01547 D23 1.02418 -0.00021 0.00409 -0.05711 -0.05301 0.97117 D24 3.11576 0.00015 0.00437 -0.05605 -0.05167 3.06409 D25 0.94681 0.00013 0.00619 -0.04952 -0.04334 0.90347 D26 -1.08800 -0.00017 0.00363 -0.05646 -0.05283 -1.14082 D27 1.09250 -0.00029 0.00206 -0.05973 -0.05768 1.03482 D28 -1.07645 -0.00031 0.00388 -0.05320 -0.04934 -1.12579 D29 -3.11126 -0.00061 0.00132 -0.06014 -0.05884 3.11309 D30 3.13851 -0.00004 -0.00272 0.03621 0.03349 -3.11119 D31 -1.06594 0.00012 -0.00224 0.03829 0.03605 -1.02989 D32 1.04319 -0.00003 -0.00289 0.03660 0.03370 1.07690 D33 -0.98044 -0.00016 -0.00463 0.02891 0.02428 -0.95616 D34 1.09830 0.00001 -0.00415 0.03099 0.02684 1.12514 D35 -3.07575 -0.00014 -0.00481 0.02930 0.02449 -3.05126 D36 1.06112 0.00025 -0.00200 0.03686 0.03485 1.09598 D37 3.13985 0.00041 -0.00152 0.03894 0.03742 -3.10592 D38 -1.03419 0.00026 -0.00218 0.03725 0.03507 -0.99913 D39 -3.08782 -0.00055 -0.00197 -0.00662 -0.00860 -3.09642 D40 -0.98536 -0.00070 -0.00208 -0.00895 -0.01103 -0.99639 D41 1.10720 -0.00059 -0.00203 -0.00721 -0.00924 1.09796 D42 0.99506 0.00069 0.00149 0.00588 0.00737 1.00243 D43 3.09752 0.00053 0.00138 0.00355 0.00494 3.10246 D44 -1.09310 0.00065 0.00143 0.00529 0.00672 -1.08638 D45 -1.05085 0.00004 -0.00026 -0.00099 -0.00126 -1.05211 D46 1.05161 -0.00011 -0.00037 -0.00332 -0.00369 1.04792 D47 -3.13901 -0.00000 -0.00032 -0.00158 -0.00190 -3.14091 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.125872 0.001800 NO RMS Displacement 0.032104 0.001200 NO Predicted change in Energy=-2.286052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208660 -0.067084 0.156090 2 6 0 0.011330 -0.078753 1.655540 3 8 0 1.202170 -0.033789 2.294926 4 6 0 1.142281 0.035633 3.738503 5 6 0 2.575543 0.097449 4.245329 6 6 0 2.705002 0.059854 5.780745 7 6 0 2.057361 1.274432 6.463610 8 1 0 2.197540 1.225858 7.549663 9 1 0 2.512575 2.209644 6.111562 10 1 0 0.980100 1.334807 6.274507 11 6 0 4.184582 -0.054731 6.178215 12 1 0 4.296254 -0.129125 7.266104 13 1 0 4.652763 -0.939465 5.730874 14 1 0 4.748625 0.826126 5.845091 15 1 0 2.190402 -0.845382 6.138743 16 1 0 3.125209 -0.752371 3.820311 17 1 0 3.054688 1.006480 3.855741 18 1 0 0.554342 0.913266 4.022366 19 1 0 0.615740 -0.849471 4.113596 20 8 0 -1.056820 -0.009698 2.223495 21 1 0 -0.763024 -0.041639 -0.338375 22 1 0 0.800191 0.805249 -0.141013 23 1 0 0.762843 -0.957670 -0.158123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512424 0.000000 3 O 2.358557 1.352382 0.000000 4 C 3.703497 2.372946 1.446486 0.000000 5 C 4.727693 3.648732 2.389026 1.521490 0.000000 6 C 6.155045 4.928732 3.797131 2.571660 1.541323 7 C 6.708366 5.397675 4.452047 3.130208 2.564094 8 H 7.764809 6.420453 5.494519 4.129787 3.512096 9 H 6.779319 5.599029 4.617019 3.497919 2.819248 10 H 6.324196 4.926614 4.214195 2.854027 2.862526 11 C 7.216239 6.153959 4.896443 3.900764 2.519567 12 H 8.201498 7.059854 5.856198 4.734834 3.483858 13 H 7.182570 6.236351 4.953037 4.152570 2.756244 14 H 7.333065 6.388514 5.091215 4.250683 2.795084 15 H 6.350212 5.043331 4.050952 2.763312 2.149949 16 H 4.733116 3.851784 2.557584 2.135332 1.097710 17 H 4.789554 3.909046 2.636309 2.147926 1.098952 18 H 4.003582 2.623133 2.073799 1.093842 2.191009 19 H 4.054589 2.646008 2.077691 1.096061 2.180560 20 O 2.424644 1.211729 2.260248 2.670834 4.158528 21 H 1.090556 2.139321 3.285776 4.500788 5.672364 22 H 1.095054 2.152060 2.607560 3.969884 4.784647 23 H 1.094984 2.150962 2.657821 4.039098 4.877452 6 7 8 9 10 6 C 0.000000 7 C 1.536537 0.000000 8 H 2.178567 1.096138 0.000000 9 H 2.183590 1.098079 1.770654 0.000000 10 H 2.201044 1.095397 1.766367 1.772109 0.000000 11 C 1.536317 2.524519 2.732968 2.815572 3.494108 12 H 2.184968 2.761632 2.514157 3.159797 3.758089 13 H 2.189725 3.489177 3.744962 3.826515 4.353883 14 H 2.183508 2.797579 3.094089 2.642924 3.826870 15 H 1.101103 2.148686 2.506148 3.072086 2.497295 16 H 2.163235 3.497894 4.322271 3.794560 3.870514 17 H 2.173481 2.804896 3.798406 2.613469 3.203458 18 H 2.906123 2.889495 3.903798 3.143249 2.330474 19 H 2.823345 3.480202 4.314585 4.116799 3.094085 20 O 5.177854 5.415320 6.362823 5.725655 4.729422 21 H 7.034283 7.480215 8.520131 7.576247 6.975908 22 H 6.265072 6.739559 7.827898 6.633195 6.439852 23 H 6.330678 7.106715 8.138557 7.238949 6.832377 11 12 13 14 15 11 C 0.000000 12 H 1.096132 0.000000 13 H 1.096385 1.772196 0.000000 14 H 1.097736 1.770994 1.771876 0.000000 15 H 2.145563 2.493707 2.497685 3.069963 0.000000 16 H 2.677441 3.692326 2.453299 3.037576 2.501528 17 H 2.792261 3.802849 3.139533 2.619058 3.064062 18 H 4.331669 5.060664 4.811306 4.574050 3.201342 19 H 4.198917 4.899326 4.349856 4.783978 2.565307 20 O 6.566136 7.355105 6.765022 6.893312 5.154802 21 H 8.181988 9.134114 8.183680 8.328658 7.163922 22 H 7.219856 8.243839 7.236394 7.171054 6.640226 23 H 7.257601 8.263814 7.057768 7.423407 6.457635 16 17 18 19 20 16 H 0.000000 17 H 1.760621 0.000000 18 H 3.069940 2.507625 0.000000 19 H 2.528415 3.075632 1.766163 0.000000 20 O 4.537703 4.538870 2.585274 2.659916 0.000000 21 H 5.737435 5.767502 4.654391 4.730076 2.578859 22 H 4.850152 4.593179 4.172029 4.568787 3.115048 23 H 4.631507 5.022105 4.584796 4.275620 3.143553 21 22 23 21 H 0.000000 22 H 1.788802 0.000000 23 H 1.788819 1.763397 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.670097 -0.788336 0.328284 2 6 0 2.527878 0.114367 -0.081457 3 8 0 1.340672 -0.512146 0.082745 4 6 0 0.163839 0.277878 -0.205782 5 6 0 -1.046463 -0.604670 0.061067 6 6 0 -2.395199 0.044340 -0.306863 7 6 0 -2.703385 1.294880 0.531062 8 1 0 -3.682270 1.707751 0.261175 9 1 0 -2.729344 1.051546 1.601526 10 1 0 -1.961850 2.087992 0.386165 11 6 0 -3.526176 -0.986434 -0.170236 12 1 0 -4.489062 -0.557930 -0.471466 13 1 0 -3.341505 -1.869516 -0.793232 14 1 0 -3.623233 -1.325406 0.869332 15 1 0 -2.344045 0.348076 -1.364007 16 1 0 -0.927572 -1.531126 -0.515572 17 1 0 -1.052188 -0.894370 1.121131 18 1 0 0.181495 1.173705 0.421651 19 1 0 0.205726 0.606194 -1.250676 20 8 0 2.632219 1.280280 -0.394581 21 1 0 4.611362 -0.243676 0.246559 22 1 0 3.528624 -1.134228 1.357599 23 1 0 3.697181 -1.676231 -0.311950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2370845 0.6000106 0.5495185 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6888153509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001022 0.000058 -0.000379 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.647008045 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0095 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 -0.000038329 -0.005039617 -0.000190816 2 6 0.000136084 0.016058214 -0.000675362 3 8 0.000305170 -0.004488812 0.000377319 4 6 -0.000030030 -0.000403087 -0.000039125 5 6 0.000205390 -0.000175258 0.000182135 6 6 0.000607122 -0.000003553 -0.000216729 7 6 -0.000114040 0.000021617 0.000083764 8 1 -0.000143431 0.000218796 0.000091733 9 1 -0.000014383 -0.000073470 -0.000005000 10 1 -0.000074138 -0.000016297 -0.000101433 11 6 -0.000142707 -0.000169333 0.000256964 12 1 0.000070325 0.000063697 0.000061555 13 1 -0.000016382 0.000012941 -0.000021525 14 1 0.000012283 -0.000021261 0.000012437 15 1 -0.000006825 0.000036211 0.000020514 16 1 -0.000090893 0.000073849 -0.000378871 17 1 0.000078370 -0.000001415 0.000086901 18 1 -0.000087676 0.000046212 -0.000214432 19 1 0.000032122 0.000026640 0.000188105 20 8 -0.000613210 -0.005800994 0.000255410 21 1 0.000006491 -0.000349862 0.000101899 22 1 -0.000193938 0.000016054 0.001076241 23 1 0.000112625 -0.000031273 -0.000951685 ------------------------------------------------------------------- Cartesian Forces: Max 0.016058214 RMS 0.002225359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003129495 RMS 0.000833218 Search for a local minimum. Step number 5 out of a maximum of 119 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= 4.93D-04 DEPred=-2.29D-04 R=-2.16D+00 Trust test=-2.16D+00 RLast= 2.73D-01 DXMaxT set to 4.13D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00089 0.00236 0.00237 0.00237 0.00237 Eigenvalues --- 0.00368 0.00369 0.03031 0.03330 0.04103 Eigenvalues --- 0.04512 0.04760 0.04898 0.05133 0.05299 Eigenvalues --- 0.05383 0.05442 0.05452 0.05505 0.07073 Eigenvalues --- 0.07172 0.08456 0.10613 0.12393 0.13464 Eigenvalues --- 0.14392 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16090 0.16169 0.16605 0.17089 Eigenvalues --- 0.17748 0.21538 0.22268 0.24455 0.25184 Eigenvalues --- 0.26471 0.28194 0.28520 0.28524 0.28873 Eigenvalues --- 0.31284 0.33131 0.34474 0.34802 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34825 0.34838 Eigenvalues --- 0.35479 0.40891 0.81605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.39841889D-03. DidBck=T Rises=T En-DIIS coefs: 0.36417 0.63583 Iteration 1 RMS(Cart)= 0.03804036 RMS(Int)= 0.00089046 Iteration 2 RMS(Cart)= 0.00153419 RMS(Int)= 0.00015112 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00015112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85807 -0.00009 0.00002 0.00190 0.00192 2.85998 R2 2.06085 -0.00006 0.00026 -0.00010 0.00016 2.06102 R3 2.06935 -0.00038 -0.00002 0.00011 0.00008 2.06944 R4 2.06922 0.00036 0.00007 0.00018 0.00025 2.06946 R5 2.55563 0.00054 -0.00129 0.00095 -0.00034 2.55529 R6 2.28984 0.00033 -0.00036 0.00125 0.00089 2.29072 R7 2.73346 -0.00002 -0.00065 0.00009 -0.00055 2.73291 R8 2.87520 0.00037 0.00257 -0.00501 -0.00243 2.87277 R9 2.06706 0.00003 -0.00121 0.00227 0.00106 2.06812 R10 2.07125 0.00003 -0.00037 0.00110 0.00073 2.07199 R11 2.91268 0.00020 0.00548 -0.00920 -0.00372 2.90896 R12 2.07437 0.00004 -0.00031 0.00095 0.00063 2.07501 R13 2.07672 0.00000 -0.00032 0.00123 0.00091 2.07762 R14 2.90363 0.00030 0.00281 -0.00554 -0.00273 2.90091 R15 2.90322 0.00001 0.00051 -0.00245 -0.00193 2.90129 R16 2.08078 -0.00002 -0.00060 0.00177 0.00117 2.08195 R17 2.07140 0.00006 0.00013 0.00012 0.00026 2.07166 R18 2.07507 -0.00007 -0.00003 0.00056 0.00053 2.07560 R19 2.07000 0.00009 -0.00056 0.00111 0.00055 2.07055 R20 2.07139 0.00006 0.00034 -0.00026 0.00008 2.07147 R21 2.07187 -0.00001 0.00031 -0.00025 0.00006 2.07193 R22 2.07442 -0.00002 -0.00037 0.00114 0.00077 2.07519 A1 1.91075 -0.00011 0.00012 0.00347 0.00358 1.91434 A2 1.92369 -0.00174 0.00045 -0.00219 -0.00173 1.92195 A3 1.92224 0.00163 0.00158 -0.00166 -0.00008 1.92216 A4 1.91740 0.00063 -0.00008 -0.00022 -0.00029 1.91710 A5 1.91751 -0.00050 -0.00017 -0.00043 -0.00061 1.91691 A6 1.87199 0.00010 -0.00193 0.00094 -0.00100 1.87099 A7 1.93220 0.00032 -0.00249 0.00341 0.00004 1.93224 A8 2.18863 0.00019 0.00030 0.00482 0.00424 2.19286 A9 2.15642 0.00009 0.00595 -0.00345 0.00162 2.15804 A10 2.02303 -0.00001 0.00253 0.00045 0.00298 2.02601 A11 1.87066 0.00051 0.00159 -0.00217 -0.00058 1.87008 A12 1.89626 -0.00042 -0.00180 0.00102 -0.00078 1.89548 A13 1.89934 0.00004 -0.00143 0.00112 -0.00030 1.89904 A14 1.96848 0.00004 0.00176 -0.00034 0.00142 1.96991 A15 1.95126 -0.00023 0.00091 0.00034 0.00125 1.95251 A16 1.87643 0.00004 -0.00124 0.00013 -0.00111 1.87532 A17 1.99321 -0.00069 0.00722 -0.00716 0.00007 1.99328 A18 1.88733 -0.00000 -0.00256 0.00220 -0.00036 1.88696 A19 1.90311 0.00030 -0.00014 0.00108 0.00094 1.90406 A20 1.90155 0.00055 -0.00196 0.00282 0.00086 1.90241 A21 1.91421 0.00002 -0.00169 0.00473 0.00305 1.91726 A22 1.85959 -0.00015 -0.00148 -0.00354 -0.00501 1.85458 A23 1.96929 -0.00062 0.00808 -0.00854 -0.00046 1.96883 A24 1.91818 0.00052 0.00029 0.00126 0.00157 1.91975 A25 1.88040 0.00004 -0.00204 0.00131 -0.00073 1.87967 A26 1.92827 0.00017 -0.00061 0.00260 0.00202 1.93029 A27 1.88428 0.00010 -0.00223 0.00176 -0.00047 1.88381 A28 1.88038 -0.00021 -0.00422 0.00205 -0.00216 1.87822 A29 1.92986 0.00044 0.00019 0.00087 0.00106 1.93092 A30 1.93479 -0.00011 -0.00148 0.00396 0.00248 1.93726 A31 1.96206 -0.00017 0.00358 -0.00399 -0.00041 1.96166 A32 1.87798 -0.00012 -0.00064 -0.00111 -0.00176 1.87623 A33 1.87471 -0.00010 -0.00189 0.00137 -0.00052 1.87418 A34 1.88116 0.00005 0.00006 -0.00112 -0.00106 1.88010 A35 1.93901 0.00009 0.00201 -0.00212 -0.00011 1.93890 A36 1.94537 -0.00004 0.00122 -0.00096 0.00026 1.94564 A37 1.93530 0.00001 -0.00272 0.00577 0.00304 1.93835 A38 1.88249 0.00000 -0.00052 0.00001 -0.00050 1.88199 A39 1.87895 -0.00006 0.00005 -0.00165 -0.00160 1.87735 A40 1.87999 -0.00000 -0.00009 -0.00119 -0.00128 1.87871 D1 -3.08110 -0.00274 -0.04103 -0.02340 -0.06451 3.13758 D2 -0.05345 0.00298 0.03717 0.02194 0.05919 0.00575 D3 -0.97017 -0.00313 -0.04076 -0.02283 -0.06367 -1.03384 D4 2.05748 0.00259 0.03744 0.02252 0.06003 2.11751 D5 1.09193 -0.00307 -0.04189 -0.02403 -0.06600 1.02592 D6 -2.16361 0.00265 0.03630 0.02131 0.05770 -2.10591 D7 3.08353 0.00288 0.04007 0.02186 0.06166 -3.13800 D8 0.05338 -0.00273 -0.03644 -0.02313 -0.05931 -0.00593 D9 -3.12753 -0.00001 -0.00162 0.00589 0.00427 -3.12327 D10 -0.99557 0.00010 0.00040 0.00478 0.00518 -0.99038 D11 1.04261 -0.00005 -0.00284 0.00612 0.00327 1.04588 D12 -3.05882 -0.00031 -0.02025 0.03863 0.01838 -3.04045 D13 -0.93896 -0.00006 -0.01987 0.03913 0.01926 -0.91970 D14 1.07641 -0.00008 -0.02306 0.03669 0.01363 1.09005 D15 1.13815 -0.00015 -0.02012 0.03900 0.01888 1.15703 D16 -3.02517 0.00010 -0.01975 0.03950 0.01976 -3.00541 D17 -1.00980 0.00007 -0.02293 0.03706 0.01413 -0.99566 D18 -0.97891 -0.00007 -0.02046 0.03883 0.01837 -0.96054 D19 1.14095 0.00018 -0.02008 0.03933 0.01925 1.16020 D20 -3.12686 0.00016 -0.02327 0.03689 0.01363 -3.11324 D21 -1.10710 0.00016 0.03297 -0.05306 -0.02010 -1.12721 D22 3.01547 -0.00001 0.02767 -0.05126 -0.02359 2.99188 D23 0.97117 -0.00007 0.03370 -0.05515 -0.02144 0.94973 D24 3.06409 0.00022 0.03286 -0.05316 -0.02031 3.04377 D25 0.90347 0.00005 0.02755 -0.05135 -0.02379 0.87968 D26 -1.14082 -0.00000 0.03359 -0.05524 -0.02165 -1.16247 D27 1.03482 0.00008 0.03667 -0.05315 -0.01648 1.01833 D28 -1.12579 -0.00009 0.03137 -0.05135 -0.01996 -1.14576 D29 3.11309 -0.00014 0.03741 -0.05523 -0.01782 3.09527 D30 -3.11119 -0.00023 -0.02129 0.03377 0.01248 -3.09871 D31 -1.02989 -0.00016 -0.02292 0.03549 0.01257 -1.01732 D32 1.07690 -0.00029 -0.02143 0.03411 0.01269 1.08958 D33 -0.95616 0.00014 -0.01544 0.03116 0.01572 -0.94043 D34 1.12514 0.00020 -0.01707 0.03288 0.01581 1.14095 D35 -3.05126 0.00008 -0.01557 0.03150 0.01593 -3.03533 D36 1.09598 0.00004 -0.02216 0.03614 0.01397 1.10995 D37 -3.10592 0.00010 -0.02379 0.03786 0.01406 -3.09185 D38 -0.99913 -0.00003 -0.02230 0.03648 0.01418 -0.98495 D39 -3.09642 -0.00020 0.00547 -0.00394 0.00154 -3.09488 D40 -0.99639 -0.00016 0.00701 -0.00602 0.00100 -0.99539 D41 1.09796 -0.00018 0.00588 -0.00428 0.00161 1.09957 D42 1.00243 0.00010 -0.00469 0.00427 -0.00043 1.00200 D43 3.10246 0.00014 -0.00314 0.00219 -0.00096 3.10149 D44 -1.08638 0.00011 -0.00428 0.00393 -0.00036 -1.08674 D45 -1.05211 0.00001 0.00080 -0.00051 0.00029 -1.05182 D46 1.04792 0.00005 0.00235 -0.00259 -0.00025 1.04768 D47 -3.14091 0.00002 0.00121 -0.00085 0.00036 -3.14056 Item Value Threshold Converged? Maximum Force 0.003129 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.173862 0.001800 NO RMS Displacement 0.038137 0.001200 NO Predicted change in Energy=-7.240971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214092 -0.096911 0.152257 2 6 0 0.009624 -0.030873 1.650365 3 8 0 1.198196 0.010418 2.293828 4 6 0 1.137883 0.070763 3.737502 5 6 0 2.569894 0.135772 4.243599 6 6 0 2.701779 0.063757 5.775602 7 6 0 2.067434 1.268449 6.484710 8 1 0 2.219458 1.202882 7.568410 9 1 0 2.520590 2.209152 6.143941 10 1 0 0.987992 1.335385 6.309047 11 6 0 4.178939 -0.078364 6.169209 12 1 0 4.289892 -0.178874 7.255112 13 1 0 4.635911 -0.958788 5.702131 14 1 0 4.756902 0.801668 5.857086 15 1 0 2.177612 -0.844067 6.114566 16 1 0 3.127955 -0.697876 3.797162 17 1 0 3.041534 1.056415 3.871147 18 1 0 0.544816 0.944138 4.025957 19 1 0 0.614122 -0.818855 4.106898 20 8 0 -1.061705 -0.025565 2.217509 21 1 0 -0.753674 -0.133643 -0.349320 22 1 0 0.777180 0.777751 -0.189998 23 1 0 0.801928 -0.983112 -0.109219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513438 0.000000 3 O 2.359301 1.352202 0.000000 4 C 3.706142 2.374751 1.446193 0.000000 5 C 4.726840 3.647960 2.387232 1.520202 0.000000 6 C 6.151130 4.926888 3.792935 2.568982 1.539354 7 C 6.737881 5.412367 4.461134 3.137781 2.560860 8 H 7.791680 6.436519 5.503287 4.138521 3.509402 9 H 6.821886 5.613812 4.626719 3.503645 2.812941 10 H 6.368394 4.952492 4.233404 2.869595 2.864884 11 C 7.205835 6.148609 4.889917 3.896595 2.518502 12 H 8.189592 7.053779 5.848826 4.729805 3.482328 13 H 7.148175 6.219354 4.936981 4.141973 2.755686 14 H 7.347764 6.397365 5.097772 4.257247 2.798171 15 H 6.321612 5.028971 4.035770 2.751069 2.148135 16 H 4.705006 3.844166 2.546697 2.134186 1.098046 17 H 4.811936 3.912358 2.641958 2.147849 1.099431 18 H 4.024762 2.623073 2.073405 1.094403 2.191293 19 H 4.039853 2.649696 2.077513 1.096449 2.180606 20 O 2.428582 1.212199 2.261475 2.675415 4.161680 21 H 1.090643 2.142878 3.288888 4.507981 5.675702 22 H 1.095098 2.151732 2.633523 4.006894 4.825219 23 H 1.095114 2.151892 2.630354 4.002597 4.829558 6 7 8 9 10 6 C 0.000000 7 C 1.535093 0.000000 8 H 2.178165 1.096274 0.000000 9 H 2.184313 1.098360 1.769851 0.000000 10 H 2.199697 1.095689 1.766371 1.771887 0.000000 11 C 1.535294 2.524262 2.727438 2.825507 3.492905 12 H 2.184016 2.761808 2.508804 3.172980 3.753741 13 H 2.189033 3.488566 3.740997 3.834791 4.351884 14 H 2.185105 2.800899 3.086782 2.657892 3.833250 15 H 1.101722 2.147527 2.511058 3.072563 2.490589 16 H 2.162391 3.494861 4.319787 3.785112 3.875972 17 H 2.174339 2.797238 3.790385 2.601111 3.199722 18 H 2.913557 2.910157 3.926876 3.160664 2.358385 19 H 2.814584 3.481802 4.318170 4.117401 3.103222 20 O 5.179943 5.447476 6.395879 5.765732 4.774319 21 H 7.035182 7.525190 8.562492 7.640153 7.037421 22 H 6.308902 6.815957 7.902772 6.723628 6.526330 23 H 6.271880 7.081732 8.107648 7.228164 6.826726 11 12 13 14 15 11 C 0.000000 12 H 1.096175 0.000000 13 H 1.096418 1.771933 0.000000 14 H 1.098143 1.770322 1.771399 0.000000 15 H 2.143501 2.490994 2.495295 3.070419 0.000000 16 H 2.667390 3.684682 2.443545 3.024134 2.508960 17 H 2.804015 3.812553 3.155247 2.636539 3.064494 18 H 4.341185 5.070917 4.813288 4.595106 3.197810 19 H 4.184420 4.881815 4.328872 4.780364 2.544773 20 O 6.563769 7.351227 6.743613 6.912816 5.133242 21 H 8.174653 9.125076 8.145462 8.352289 7.132949 22 H 7.262534 8.287578 7.254140 7.239197 6.658756 23 H 7.186197 8.188166 6.962169 7.377266 6.375526 16 17 18 19 20 16 H 0.000000 17 H 1.757975 0.000000 18 H 3.069391 2.504031 0.000000 19 H 2.535730 3.076450 1.766211 0.000000 20 O 4.527753 4.554313 2.606093 2.647167 0.000000 21 H 5.707777 5.799327 4.689428 4.711503 2.587504 22 H 4.858092 4.658095 4.225630 4.586835 3.134151 23 H 4.555389 5.001881 4.569472 4.223493 3.131083 21 22 23 21 H 0.000000 22 H 1.788725 0.000000 23 H 1.788615 1.762889 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.672810 -0.802797 0.292099 2 6 0 2.528346 0.129026 -0.043163 3 8 0 1.340140 -0.496666 0.115357 4 6 0 0.162991 0.289918 -0.179739 5 6 0 -1.044996 -0.593081 0.088766 6 6 0 -2.390597 0.040330 -0.308423 7 6 0 -2.728437 1.287963 0.519701 8 1 0 -3.711181 1.683980 0.238274 9 1 0 -2.762311 1.051448 1.591759 10 1 0 -1.998530 2.092866 0.378635 11 6 0 -3.513537 -1.000905 -0.199049 12 1 0 -4.473083 -0.581747 -0.523361 13 1 0 -3.305740 -1.881894 -0.817765 14 1 0 -3.634746 -1.343149 0.837337 15 1 0 -2.319011 0.343695 -1.365133 16 1 0 -0.913081 -1.530512 -0.467585 17 1 0 -1.060967 -0.866658 1.153496 18 1 0 0.179050 1.189566 0.443233 19 1 0 0.207565 0.613890 -1.226284 20 8 0 2.638282 1.277616 -0.414756 21 1 0 4.621856 -0.283205 0.154848 22 1 0 3.585276 -1.149744 1.327090 23 1 0 3.638050 -1.688867 -0.350509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2371409 0.5992657 0.5487104 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.5932523242 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.25D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000081 0.000393 -0.000787 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.647615890 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0095 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 0.000069589 0.000438331 0.000390274 2 6 -0.000801882 -0.001312220 -0.000022494 3 8 0.000250401 0.000513354 -0.000397473 4 6 -0.001312402 0.000050085 -0.000276098 5 6 0.001227684 -0.000133330 -0.000947640 6 6 0.000505839 -0.000748291 0.000254967 7 6 -0.000585876 0.000853432 0.000591910 8 1 -0.000243786 0.000092025 0.000054471 9 1 0.000075503 -0.000329844 -0.000085263 10 1 0.000031626 -0.000019217 -0.000182836 11 6 0.000757891 0.000104676 0.000472755 12 1 0.000030710 0.000035373 0.000066355 13 1 -0.000096591 -0.000007568 -0.000021226 14 1 -0.000291365 -0.000093501 -0.000041727 15 1 0.000136321 0.000302177 -0.000063325 16 1 -0.000469443 -0.000119891 -0.000165627 17 1 -0.000124695 -0.000048325 0.000449592 18 1 0.000176790 -0.000170580 0.000068278 19 1 0.000211346 0.000084259 -0.000041181 20 8 0.000677132 0.000461364 -0.000702516 21 1 -0.000048533 0.000042881 0.000381078 22 1 -0.000074602 0.000030902 0.000019086 23 1 -0.000101658 -0.000026092 0.000198641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312402 RMS 0.000433393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001060065 RMS 0.000336396 Search for a local minimum. Step number 6 out of a maximum of 119 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= -6.08D-04 DEPred=-7.24D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 6.9506D-01 5.9222D-01 Trust test= 8.39D-01 RLast= 1.97D-01 DXMaxT set to 5.92D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00236 0.00236 0.00237 0.00237 0.00339 Eigenvalues --- 0.00369 0.00373 0.03267 0.03402 0.04388 Eigenvalues --- 0.04712 0.04776 0.04902 0.05135 0.05293 Eigenvalues --- 0.05381 0.05426 0.05447 0.05509 0.07120 Eigenvalues --- 0.07159 0.08448 0.10792 0.12479 0.13468 Eigenvalues --- 0.14902 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16024 0.16112 0.16326 0.16629 0.17152 Eigenvalues --- 0.17780 0.22225 0.22865 0.24368 0.25342 Eigenvalues --- 0.26534 0.28357 0.28518 0.28593 0.28900 Eigenvalues --- 0.31735 0.33463 0.34451 0.34796 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34836 0.34846 Eigenvalues --- 0.35685 0.40045 0.80811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.02366055D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64193 0.08640 0.27168 Iteration 1 RMS(Cart)= 0.02281870 RMS(Int)= 0.00013518 Iteration 2 RMS(Cart)= 0.00028327 RMS(Int)= 0.00003151 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85998 -0.00102 -0.00068 -0.00255 -0.00323 2.85676 R2 2.06102 -0.00013 0.00005 -0.00040 -0.00035 2.06067 R3 2.06944 -0.00002 -0.00004 -0.00014 -0.00018 2.06925 R4 2.06946 -0.00008 -0.00006 -0.00015 -0.00021 2.06926 R5 2.55529 0.00013 -0.00043 0.00161 0.00118 2.55647 R6 2.29072 -0.00093 -0.00047 -0.00063 -0.00110 2.28963 R7 2.73291 0.00013 -0.00008 0.00074 0.00067 2.73358 R8 2.87277 0.00102 0.00197 0.00181 0.00378 2.87655 R9 2.06812 -0.00021 -0.00090 -0.00018 -0.00108 2.06704 R10 2.07199 -0.00018 -0.00042 -0.00035 -0.00077 2.07122 R11 2.90896 0.00106 0.00367 0.00106 0.00473 2.91369 R12 2.07501 -0.00008 -0.00036 -0.00019 -0.00055 2.07446 R13 2.07762 -0.00025 -0.00046 -0.00054 -0.00100 2.07662 R14 2.90091 0.00094 0.00218 0.00165 0.00383 2.90474 R15 2.90129 0.00050 0.00091 0.00133 0.00224 2.90353 R16 2.08195 -0.00033 -0.00068 -0.00064 -0.00132 2.08063 R17 2.07166 0.00001 -0.00004 -0.00011 -0.00014 2.07152 R18 2.07560 -0.00022 -0.00020 -0.00054 -0.00074 2.07486 R19 2.07055 -0.00000 -0.00043 0.00003 -0.00040 2.07015 R20 2.07147 0.00007 0.00012 -0.00006 0.00005 2.07152 R21 2.07193 -0.00003 0.00011 -0.00021 -0.00010 2.07183 R22 2.07519 -0.00022 -0.00043 -0.00043 -0.00087 2.07432 A1 1.91434 -0.00052 -0.00123 -0.00343 -0.00466 1.90968 A2 1.92195 0.00012 0.00081 -0.00004 0.00077 1.92273 A3 1.92216 -0.00018 0.00070 -0.00028 0.00042 1.92258 A4 1.91710 0.00017 0.00007 0.00072 0.00079 1.91790 A5 1.91691 0.00026 0.00014 0.00070 0.00084 1.91775 A6 1.87099 0.00018 -0.00047 0.00248 0.00201 1.87300 A7 1.93224 0.00021 -0.00108 0.00302 0.00213 1.93437 A8 2.19286 -0.00042 -0.00139 -0.00136 -0.00256 2.19031 A9 2.15804 0.00022 0.00196 -0.00168 0.00047 2.15851 A10 2.02601 -0.00088 0.00002 -0.00402 -0.00400 2.02201 A11 1.87008 0.00075 0.00089 0.00173 0.00262 1.87270 A12 1.89548 -0.00023 -0.00049 0.00005 -0.00044 1.89505 A13 1.89904 -0.00014 -0.00050 0.00108 0.00058 1.89962 A14 1.96991 -0.00027 0.00024 -0.00217 -0.00193 1.96797 A15 1.95251 -0.00026 -0.00006 -0.00157 -0.00163 1.95088 A16 1.87532 0.00015 -0.00013 0.00100 0.00087 1.87619 A17 1.99328 -0.00072 0.00306 -0.00555 -0.00249 1.99079 A18 1.88696 -0.00005 -0.00096 0.00106 0.00010 1.88706 A19 1.90406 0.00034 -0.00040 -0.00041 -0.00083 1.90323 A20 1.90241 0.00061 -0.00115 0.00420 0.00306 1.90547 A21 1.91726 -0.00017 -0.00181 -0.00261 -0.00443 1.91283 A22 1.85458 0.00004 0.00116 0.00407 0.00524 1.85982 A23 1.96883 -0.00071 0.00362 -0.00589 -0.00227 1.96657 A24 1.91975 0.00061 -0.00044 0.00208 0.00165 1.92139 A25 1.87967 0.00002 -0.00061 0.00097 0.00036 1.88003 A26 1.93029 0.00010 -0.00098 0.00013 -0.00084 1.92945 A27 1.88381 0.00011 -0.00079 0.00011 -0.00067 1.88314 A28 1.87822 -0.00013 -0.00103 0.00299 0.00196 1.88018 A29 1.93092 0.00043 -0.00030 0.00173 0.00144 1.93236 A30 1.93726 -0.00042 -0.00152 -0.00186 -0.00338 1.93388 A31 1.96166 -0.00018 0.00168 -0.00229 -0.00061 1.96105 A32 1.87623 0.00007 0.00035 0.00138 0.00174 1.87797 A33 1.87418 -0.00007 -0.00062 0.00100 0.00038 1.87456 A34 1.88010 0.00019 0.00040 0.00024 0.00063 1.88073 A35 1.93890 0.00011 0.00090 -0.00030 0.00060 1.93950 A36 1.94564 -0.00009 0.00043 -0.00097 -0.00054 1.94509 A37 1.93835 -0.00031 -0.00225 -0.00102 -0.00327 1.93508 A38 1.88199 0.00004 -0.00004 0.00087 0.00083 1.88282 A39 1.87735 0.00010 0.00060 0.00076 0.00136 1.87870 A40 1.87871 0.00017 0.00042 0.00080 0.00122 1.87993 D1 3.13758 0.00022 0.00557 -0.00075 0.00481 -3.14079 D2 0.00575 -0.00024 -0.00532 0.00091 -0.00440 0.00134 D3 -1.03384 0.00016 0.00538 -0.00208 0.00330 -1.03054 D4 2.11751 -0.00030 -0.00550 -0.00042 -0.00592 2.11160 D5 1.02592 0.00034 0.00574 0.00076 0.00649 1.03241 D6 -2.10591 -0.00012 -0.00515 0.00242 -0.00273 -2.10864 D7 -3.13800 -0.00021 -0.00496 0.00354 -0.00142 -3.13941 D8 -0.00593 0.00024 0.00567 0.00192 0.00758 0.00165 D9 -3.12327 0.00004 -0.00222 0.00344 0.00122 -3.12205 D10 -0.99038 0.00002 -0.00169 0.00188 0.00019 -0.99019 D11 1.04588 -0.00001 -0.00239 0.00369 0.00131 1.04719 D12 -3.04045 -0.00036 -0.01523 -0.00559 -0.02083 -3.06127 D13 -0.91970 -0.00008 -0.01539 -0.00310 -0.01849 -0.93819 D14 1.09005 0.00012 -0.01474 0.00206 -0.01267 1.07737 D15 1.15703 -0.00040 -0.01536 -0.00551 -0.02087 1.13616 D16 -3.00541 -0.00013 -0.01551 -0.00302 -0.01853 -3.02394 D17 -0.99566 0.00007 -0.01486 0.00214 -0.01271 -1.00838 D18 -0.96054 -0.00021 -0.01532 -0.00408 -0.01940 -0.97994 D19 1.16020 0.00007 -0.01547 -0.00159 -0.01706 1.14314 D20 -3.11324 0.00027 -0.01482 0.00358 -0.01125 -3.12448 D21 -1.12721 0.00026 0.02129 0.00195 0.02323 -1.10398 D22 2.99188 0.00018 0.02027 0.00446 0.02473 3.01661 D23 0.94973 -0.00002 0.02208 -0.00080 0.02127 0.97100 D24 3.04377 0.00036 0.02131 0.00123 0.02254 3.06631 D25 0.87968 0.00028 0.02029 0.00375 0.02404 0.90372 D26 -1.16247 0.00008 0.02210 -0.00151 0.02059 -1.14188 D27 1.01833 0.00005 0.02157 -0.00459 0.01698 1.03532 D28 -1.14576 -0.00003 0.02055 -0.00208 0.01848 -1.12727 D29 3.09527 -0.00022 0.02237 -0.00734 0.01503 3.11030 D30 -3.09871 -0.00030 -0.01357 -0.00065 -0.01422 -3.11293 D31 -1.01732 -0.00020 -0.01430 0.00100 -0.01330 -1.03062 D32 1.08958 -0.00039 -0.01370 -0.00159 -0.01529 1.07429 D33 -0.94043 0.00006 -0.01223 -0.00214 -0.01436 -0.95479 D34 1.14095 0.00015 -0.01295 -0.00048 -0.01344 1.12751 D35 -3.03533 -0.00003 -0.01236 -0.00308 -0.01543 -3.05076 D36 1.10995 0.00002 -0.01447 0.00161 -0.01286 1.09709 D37 -3.09185 0.00012 -0.01520 0.00326 -0.01194 -3.10379 D38 -0.98495 -0.00006 -0.01460 0.00067 -0.01393 -0.99888 D39 -3.09488 -0.00027 0.00178 -0.00773 -0.00595 -3.10083 D40 -0.99539 -0.00020 0.00264 -0.00749 -0.00485 -1.00024 D41 1.09957 -0.00026 0.00194 -0.00782 -0.00588 1.09369 D42 1.00200 0.00012 -0.00185 -0.00177 -0.00362 0.99838 D43 3.10149 0.00019 -0.00100 -0.00152 -0.00252 3.09897 D44 -1.08674 0.00014 -0.00170 -0.00185 -0.00355 -1.09029 D45 -1.05182 0.00002 0.00024 -0.00374 -0.00350 -1.05531 D46 1.04768 0.00009 0.00109 -0.00350 -0.00240 1.04527 D47 -3.14056 0.00003 0.00039 -0.00382 -0.00343 3.13920 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.070664 0.001800 NO RMS Displacement 0.022776 0.001200 NO Predicted change in Energy=-5.162217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202783 -0.081334 0.154762 2 6 0 0.011398 -0.024949 1.653268 3 8 0 1.204706 0.003910 2.289914 4 6 0 1.147882 0.055910 3.734408 5 6 0 2.581904 0.109698 4.242138 6 6 0 2.707485 0.056461 5.777950 7 6 0 2.055617 1.265398 6.468079 8 1 0 2.188688 1.209848 7.554753 9 1 0 2.512275 2.203178 6.125198 10 1 0 0.979498 1.326697 6.272442 11 6 0 4.184791 -0.063788 6.182775 12 1 0 4.290958 -0.144571 7.270831 13 1 0 4.653234 -0.946828 5.732419 14 1 0 4.752373 0.817731 5.857682 15 1 0 2.189795 -0.851094 6.125212 16 1 0 3.130435 -0.735269 3.806002 17 1 0 3.062016 1.023195 3.864518 18 1 0 0.561680 0.931210 4.028827 19 1 0 0.620098 -0.832367 4.100074 20 8 0 -1.056173 -0.007761 2.225991 21 1 0 -0.771487 -0.102912 -0.334557 22 1 0 0.771624 0.789998 -0.186163 23 1 0 0.776774 -0.972741 -0.119023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511730 0.000000 3 O 2.360083 1.352825 0.000000 4 C 3.704850 2.372610 1.446546 0.000000 5 C 4.733218 3.650736 2.391452 1.522202 0.000000 6 C 6.157334 4.928338 3.798355 2.570686 1.541857 7 C 6.716000 5.387600 4.446624 3.124068 2.562700 8 H 7.769867 6.410370 5.490085 4.124304 3.512601 9 H 6.796974 5.587226 4.610414 3.491161 2.816633 10 H 6.325492 4.909270 4.202501 2.843391 2.858483 11 C 7.224516 6.159152 4.903045 3.902774 2.522978 12 H 8.207046 7.062998 5.861444 4.735547 3.486903 13 H 7.187896 6.247877 4.964583 4.157526 2.761810 14 H 7.350536 6.392499 5.096784 4.252178 2.796825 15 H 6.339323 5.042441 4.051041 2.761192 2.150078 16 H 4.725499 3.855803 2.559950 2.135792 1.097757 17 H 4.812223 3.910819 2.639682 2.148599 1.098901 18 H 4.020253 2.619224 2.072966 1.093831 2.191275 19 H 4.037783 2.647508 2.077933 1.096041 2.180906 20 O 2.424948 1.211617 2.261813 2.671560 4.161039 21 H 1.090458 2.137858 3.287035 4.501742 5.677726 22 H 1.095002 2.150718 2.633715 4.006412 4.832161 23 H 1.095003 2.150610 2.634378 4.005592 4.842508 6 7 8 9 10 6 C 0.000000 7 C 1.537120 0.000000 8 H 2.180935 1.096200 0.000000 9 H 2.183365 1.097969 1.770604 0.000000 10 H 2.200900 1.095475 1.766385 1.771809 0.000000 11 C 1.536482 2.526166 2.736585 2.817758 3.495053 12 H 2.185518 2.762095 2.516862 3.160397 3.758613 13 H 2.189658 3.490380 3.747818 3.828906 4.353950 14 H 2.183450 2.800978 3.099401 2.647465 3.829577 15 H 1.101023 2.148278 2.508201 3.071249 2.495850 16 H 2.166634 3.499222 4.327066 3.794109 3.868018 17 H 2.172899 2.801791 3.796758 2.608687 3.197983 18 H 2.903291 2.879840 3.893193 3.133288 2.316202 19 H 2.821785 3.474015 4.308820 4.110474 3.083814 20 O 5.175487 5.412900 6.356682 5.729388 4.722129 21 H 7.035012 7.492707 8.528024 7.604576 6.982992 22 H 6.313184 6.793643 7.880744 6.697778 6.484200 23 H 6.289769 7.073515 8.102100 7.217251 6.795538 11 12 13 14 15 11 C 0.000000 12 H 1.096204 0.000000 13 H 1.096367 1.772448 0.000000 14 H 1.097684 1.770852 1.771775 0.000000 15 H 2.145502 2.495296 2.496394 3.069749 0.000000 16 H 2.685442 3.701455 2.464701 3.041690 2.505385 17 H 2.795795 3.804857 3.146747 2.621493 3.063408 18 H 4.330871 5.057213 4.813529 4.573783 3.197217 19 H 4.199452 4.899181 4.352452 4.784110 2.562319 20 O 6.567114 7.352614 6.765664 6.899987 5.143096 21 H 8.187908 9.136301 8.182175 8.348918 7.145459 22 H 7.276128 8.298547 7.287872 7.237071 6.673668 23 H 7.221733 8.224675 7.019044 7.398119 6.403272 16 17 18 19 20 16 H 0.000000 17 H 1.760768 0.000000 18 H 3.070067 2.507417 0.000000 19 H 2.529367 3.075966 1.765983 0.000000 20 O 4.533585 4.550508 2.597948 2.646138 0.000000 21 H 5.724431 5.796214 4.678233 4.704739 2.578083 22 H 4.881375 4.659217 4.222578 4.585505 3.129817 23 H 4.582787 5.007463 4.569021 4.224338 3.128893 21 22 23 21 H 0.000000 22 H 1.788994 0.000000 23 H 1.788902 1.764024 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.676092 -0.793289 0.297677 2 6 0 2.526183 0.126922 -0.043274 3 8 0 1.340981 -0.507172 0.109558 4 6 0 0.162953 0.276296 -0.191974 5 6 0 -1.048012 -0.608066 0.069882 6 6 0 -2.394147 0.040449 -0.310476 7 6 0 -2.702686 1.296257 0.520480 8 1 0 -3.677993 1.713792 0.244628 9 1 0 -2.734952 1.056914 1.591559 10 1 0 -1.956093 2.084921 0.376697 11 6 0 -3.530110 -0.985752 -0.179035 12 1 0 -4.490018 -0.553919 -0.485235 13 1 0 -3.345371 -1.870004 -0.800316 14 1 0 -3.633679 -1.323533 0.860237 15 1 0 -2.334416 0.340794 -1.368056 16 1 0 -0.921687 -1.537561 -0.500340 17 1 0 -1.062320 -0.891401 1.131531 18 1 0 0.173223 1.175078 0.431364 19 1 0 0.211425 0.600117 -1.237964 20 8 0 2.630246 1.278169 -0.406339 21 1 0 4.618176 -0.259744 0.167652 22 1 0 3.585793 -1.143243 1.331315 23 1 0 3.656459 -1.677083 -0.348507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2450518 0.5996791 0.5490195 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6172663474 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000346 -0.000525 0.000816 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.647667342 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0095 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 0.000028819 0.000039052 -0.000001581 2 6 0.000138268 0.000024051 0.000025695 3 8 -0.000147507 -0.000096787 0.000013524 4 6 0.000072253 0.000115593 0.000004389 5 6 -0.000031647 0.000098338 0.000140437 6 6 0.000242503 -0.000096417 -0.000021892 7 6 -0.000029252 -0.000021078 -0.000069164 8 1 -0.000044889 0.000057699 0.000003196 9 1 0.000015938 0.000037835 0.000021815 10 1 0.000001639 -0.000007491 -0.000009065 11 6 -0.000273492 -0.000033281 -0.000039418 12 1 -0.000017545 0.000021388 -0.000006940 13 1 -0.000003896 0.000004974 -0.000023766 14 1 0.000055897 0.000014091 0.000009819 15 1 0.000021340 -0.000059287 0.000039723 16 1 -0.000012159 0.000032219 -0.000099492 17 1 0.000095490 -0.000020268 -0.000035590 18 1 -0.000011584 -0.000026427 0.000003920 19 1 -0.000006780 -0.000054869 -0.000008503 20 8 -0.000113700 -0.000025088 0.000076185 21 1 0.000005300 0.000001315 -0.000024628 22 1 0.000009290 -0.000007980 -0.000002373 23 1 0.000005715 0.000002419 0.000003710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273492 RMS 0.000068021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265057 RMS 0.000061611 Search for a local minimum. Step number 7 out of a maximum of 119 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= -5.15D-05 DEPred=-5.16D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 9.9599D-01 2.8446D-01 Trust test= 9.97D-01 RLast= 9.48D-02 DXMaxT set to 5.92D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00236 0.00236 0.00237 0.00238 0.00340 Eigenvalues --- 0.00367 0.00382 0.03396 0.03448 0.04484 Eigenvalues --- 0.04733 0.04820 0.04881 0.05132 0.05300 Eigenvalues --- 0.05389 0.05443 0.05458 0.05535 0.07137 Eigenvalues --- 0.07191 0.08416 0.10889 0.12302 0.13484 Eigenvalues --- 0.15081 0.15735 0.16000 0.16000 0.16013 Eigenvalues --- 0.16051 0.16116 0.16236 0.16626 0.17029 Eigenvalues --- 0.17301 0.21592 0.22468 0.24484 0.25422 Eigenvalues --- 0.26634 0.28420 0.28471 0.28665 0.29145 Eigenvalues --- 0.31784 0.33648 0.34447 0.34806 0.34808 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34823 0.34836 0.34889 Eigenvalues --- 0.35694 0.42304 0.83270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-3.74077824D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80681 0.10797 0.03104 0.05419 Iteration 1 RMS(Cart)= 0.00683173 RMS(Int)= 0.00002291 Iteration 2 RMS(Cart)= 0.00003277 RMS(Int)= 0.00001066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85676 0.00003 0.00046 -0.00047 -0.00001 2.85675 R2 2.06067 0.00001 0.00008 -0.00008 -0.00000 2.06066 R3 2.06925 -0.00000 0.00003 -0.00002 0.00000 2.06925 R4 2.06926 0.00000 0.00003 -0.00001 0.00001 2.06927 R5 2.55647 -0.00010 -0.00031 0.00015 -0.00015 2.55631 R6 2.28963 0.00014 0.00011 0.00003 0.00013 2.28976 R7 2.73358 -0.00009 -0.00014 -0.00017 -0.00031 2.73327 R8 2.87655 -0.00001 -0.00030 0.00036 0.00006 2.87660 R9 2.06704 -0.00001 0.00002 -0.00007 -0.00006 2.06698 R10 2.07122 0.00004 0.00006 0.00008 0.00014 2.07135 R11 2.91369 -0.00009 -0.00013 -0.00003 -0.00016 2.91353 R12 2.07446 0.00001 0.00002 0.00002 0.00004 2.07450 R13 2.07662 0.00004 0.00009 0.00002 0.00011 2.07673 R14 2.90474 0.00006 -0.00027 0.00058 0.00031 2.90505 R15 2.90353 -0.00025 -0.00023 -0.00061 -0.00084 2.90269 R16 2.08063 0.00005 0.00010 0.00005 0.00015 2.08078 R17 2.07152 -0.00001 0.00002 -0.00002 0.00000 2.07152 R18 2.07486 0.00003 0.00009 -0.00001 0.00009 2.07495 R19 2.07015 -0.00000 -0.00002 0.00000 -0.00001 2.07013 R20 2.07152 -0.00001 0.00001 -0.00002 -0.00001 2.07151 R21 2.07183 0.00000 0.00004 -0.00003 0.00001 2.07184 R22 2.07432 0.00004 0.00007 0.00004 0.00011 2.07443 A1 1.90968 0.00004 0.00060 -0.00042 0.00019 1.90986 A2 1.92273 0.00000 0.00004 -0.00008 -0.00004 1.92269 A3 1.92258 -0.00002 0.00006 -0.00022 -0.00016 1.92241 A4 1.91790 -0.00001 -0.00013 0.00018 0.00005 1.91794 A5 1.91775 -0.00001 -0.00013 0.00014 0.00001 1.91776 A6 1.87300 -0.00001 -0.00047 0.00042 -0.00005 1.87295 A7 1.93437 -0.00013 -0.00063 0.00012 -0.00044 1.93393 A8 2.19031 0.00008 0.00016 0.00008 0.00030 2.19061 A9 2.15851 0.00005 0.00028 -0.00020 0.00014 2.15865 A10 2.02201 0.00010 0.00073 -0.00053 0.00021 2.02221 A11 1.87270 0.00005 -0.00032 0.00067 0.00035 1.87305 A12 1.89505 -0.00001 -0.00000 -0.00004 -0.00004 1.89501 A13 1.89962 -0.00004 -0.00021 -0.00022 -0.00043 1.89920 A14 1.96797 0.00001 0.00040 -0.00010 0.00030 1.96827 A15 1.95088 -0.00002 0.00029 -0.00050 -0.00021 1.95067 A16 1.87619 0.00000 -0.00018 0.00018 -0.00000 1.87618 A17 1.99079 -0.00027 0.00109 -0.00217 -0.00108 1.98971 A18 1.88706 0.00002 -0.00021 -0.00029 -0.00049 1.88657 A19 1.90323 0.00013 0.00007 0.00076 0.00083 1.90406 A20 1.90547 0.00015 -0.00083 0.00192 0.00108 1.90656 A21 1.91283 0.00006 0.00045 -0.00016 0.00029 1.91312 A22 1.85982 -0.00008 -0.00071 0.00009 -0.00062 1.85920 A23 1.96657 -0.00019 0.00117 -0.00232 -0.00116 1.96541 A24 1.92139 0.00010 -0.00043 0.00119 0.00076 1.92215 A25 1.88003 0.00004 -0.00018 0.00037 0.00019 1.88022 A26 1.92945 0.00008 -0.00006 0.00054 0.00048 1.92992 A27 1.88314 0.00004 -0.00002 0.00015 0.00013 1.88327 A28 1.88018 -0.00008 -0.00056 0.00016 -0.00039 1.87979 A29 1.93236 0.00011 -0.00035 0.00124 0.00089 1.93325 A30 1.93388 0.00002 0.00032 -0.00026 0.00006 1.93394 A31 1.96105 -0.00004 0.00046 -0.00073 -0.00028 1.96077 A32 1.87797 -0.00006 -0.00024 -0.00006 -0.00030 1.87767 A33 1.87456 -0.00004 -0.00019 -0.00009 -0.00028 1.87428 A34 1.88073 0.00000 -0.00003 -0.00010 -0.00012 1.88061 A35 1.93950 -0.00003 0.00007 -0.00025 -0.00019 1.93931 A36 1.94509 -0.00002 0.00019 -0.00034 -0.00015 1.94494 A37 1.93508 0.00007 0.00014 0.00032 0.00046 1.93553 A38 1.88282 0.00003 -0.00016 0.00034 0.00018 1.88300 A39 1.87870 -0.00002 -0.00012 -0.00006 -0.00018 1.87853 A40 1.87993 -0.00002 -0.00013 0.00001 -0.00012 1.87980 D1 -3.14079 0.00000 0.00107 0.00007 0.00114 -3.13966 D2 0.00134 -0.00000 -0.00103 0.00210 0.00108 0.00242 D3 -1.03054 0.00002 0.00131 -0.00003 0.00129 -1.02925 D4 2.11160 0.00001 -0.00078 0.00201 0.00123 2.11283 D5 1.03241 -0.00000 0.00080 0.00030 0.00110 1.03352 D6 -2.10864 -0.00001 -0.00130 0.00234 0.00104 -2.10759 D7 -3.13941 -0.00006 -0.00157 -0.01172 -0.01329 3.13049 D8 0.00165 -0.00005 0.00048 -0.01371 -0.01323 -0.01157 D9 -3.12205 -0.00001 -0.00074 0.00222 0.00148 -3.12057 D10 -0.99019 0.00002 -0.00045 0.00247 0.00202 -0.98817 D11 1.04719 0.00000 -0.00077 0.00254 0.00177 1.04896 D12 -3.06127 0.00000 0.00073 -0.00041 0.00032 -3.06095 D13 -0.93819 0.00003 0.00024 0.00040 0.00064 -0.93755 D14 1.07737 0.00001 -0.00068 0.00075 0.00007 1.07745 D15 1.13616 -0.00003 0.00071 -0.00075 -0.00004 1.13612 D16 -3.02394 0.00000 0.00021 0.00006 0.00028 -3.02366 D17 -1.00838 -0.00001 -0.00070 0.00042 -0.00029 -1.00866 D18 -0.97994 -0.00002 0.00044 -0.00053 -0.00010 -0.98004 D19 1.14314 0.00001 -0.00006 0.00027 0.00022 1.14336 D20 -3.12448 -0.00001 -0.00097 0.00063 -0.00035 -3.12483 D21 -1.10398 0.00000 0.00004 -0.00079 -0.00076 -1.10474 D22 3.01661 -0.00004 -0.00041 -0.00070 -0.00111 3.01550 D23 0.97100 -0.00003 0.00059 -0.00176 -0.00117 0.96984 D24 3.06631 0.00005 0.00018 -0.00036 -0.00018 3.06613 D25 0.90372 0.00001 -0.00027 -0.00027 -0.00054 0.90319 D26 -1.14188 0.00002 0.00073 -0.00132 -0.00059 -1.14248 D27 1.03532 0.00003 0.00125 -0.00147 -0.00022 1.03510 D28 -1.12727 -0.00002 0.00080 -0.00138 -0.00057 -1.12785 D29 3.11030 -0.00000 0.00180 -0.00243 -0.00063 3.10968 D30 -3.11293 -0.00004 -0.00013 -0.00232 -0.00245 -3.11538 D31 -1.03062 -0.00003 -0.00046 -0.00176 -0.00222 -1.03284 D32 1.07429 -0.00004 0.00005 -0.00257 -0.00253 1.07177 D33 -0.95479 0.00001 0.00012 -0.00206 -0.00194 -0.95674 D34 1.12751 0.00002 -0.00021 -0.00150 -0.00171 1.12580 D35 -3.05076 0.00001 0.00030 -0.00231 -0.00202 -3.05278 D36 1.09709 -0.00000 -0.00059 -0.00148 -0.00207 1.09501 D37 -3.10379 0.00001 -0.00092 -0.00092 -0.00184 -3.10563 D38 -0.99888 -0.00001 -0.00042 -0.00173 -0.00215 -1.00103 D39 -3.10083 -0.00006 0.00148 -0.00195 -0.00047 -3.10129 D40 -1.00024 -0.00006 0.00145 -0.00192 -0.00047 -1.00071 D41 1.09369 -0.00006 0.00150 -0.00192 -0.00042 1.09327 D42 0.99838 0.00006 0.00034 -0.00020 0.00014 0.99852 D43 3.09897 0.00005 0.00030 -0.00017 0.00013 3.09910 D44 -1.09029 0.00006 0.00035 -0.00017 0.00018 -1.09011 D45 -1.05531 0.00000 0.00072 -0.00077 -0.00005 -1.05536 D46 1.04527 -0.00000 0.00069 -0.00074 -0.00005 1.04522 D47 3.13920 0.00000 0.00074 -0.00074 -0.00000 3.13919 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.033274 0.001800 NO RMS Displacement 0.006835 0.001200 NO Predicted change in Energy=-1.863460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201839 -0.074607 0.155984 2 6 0 0.010840 -0.032627 1.655009 3 8 0 1.204484 -0.004139 2.290867 4 6 0 1.148877 0.051839 3.735097 5 6 0 2.583182 0.106644 4.242006 6 6 0 2.707838 0.057041 5.777929 7 6 0 2.056185 1.269051 6.463219 8 1 0 2.185323 1.216695 7.550526 9 1 0 2.515572 2.205184 6.119339 10 1 0 0.980832 1.331796 6.263899 11 6 0 4.184026 -0.064097 6.184882 12 1 0 4.288483 -0.141784 7.273323 13 1 0 4.651622 -0.949194 5.737678 14 1 0 4.753730 0.815503 5.858120 15 1 0 2.188739 -0.848970 6.127368 16 1 0 3.131020 -0.739456 3.807136 17 1 0 3.064123 1.018840 3.862128 18 1 0 0.562697 0.927779 4.027540 19 1 0 0.621320 -0.835638 4.103240 20 8 0 -1.056443 -0.025369 2.228630 21 1 0 -0.772447 -0.095004 -0.333348 22 1 0 0.767727 0.801677 -0.177070 23 1 0 0.778786 -0.961546 -0.126000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511727 0.000000 3 O 2.359658 1.352743 0.000000 4 C 3.704445 2.372557 1.446383 0.000000 5 C 4.732781 3.650876 2.391657 1.522233 0.000000 6 C 6.156592 4.927505 3.797817 2.569738 1.541772 7 C 6.710083 5.384857 4.444651 3.122092 2.561777 8 H 7.764078 6.406739 5.487849 4.121724 3.512380 9 H 6.790611 5.586745 4.610559 3.491326 2.816526 10 H 6.315966 4.903509 4.197586 2.839256 2.855973 11 C 7.225340 6.159239 4.903532 3.902182 2.523217 12 H 8.207416 7.062266 5.861302 4.734307 3.486926 13 H 7.191716 6.248611 4.965521 4.157117 2.762295 14 H 7.350263 6.393784 5.098456 4.252690 2.797424 15 H 6.340728 5.040997 4.049844 2.759662 2.150204 16 H 4.727899 3.855746 2.559551 2.135469 1.097781 17 H 4.808721 3.911457 2.640758 2.149278 1.098959 18 H 4.015463 2.618364 2.072775 1.093801 2.191488 19 H 4.041777 2.647895 2.077539 1.096113 2.180838 20 O 2.425192 1.211687 2.261883 2.671860 4.161488 21 H 1.090456 2.137988 3.286795 4.501699 5.677568 22 H 1.095002 2.150688 2.632643 4.001573 4.827751 23 H 1.095009 2.150495 2.634216 4.008988 4.845240 6 7 8 9 10 6 C 0.000000 7 C 1.537285 0.000000 8 H 2.181724 1.096200 0.000000 9 H 2.183585 1.098014 1.770444 0.000000 10 H 2.200845 1.095467 1.766198 1.771759 0.000000 11 C 1.536039 2.526354 2.738654 2.817387 3.495027 12 H 2.184988 2.762224 2.519045 3.159612 3.759113 13 H 2.189160 3.490460 3.749683 3.828638 4.353679 14 H 2.183430 2.801535 3.101920 2.647413 3.829618 15 H 1.101103 2.148576 2.508458 3.071602 2.496682 16 H 2.167375 3.499164 4.328260 3.794200 3.866404 17 H 2.173083 2.800753 3.796804 2.608318 3.194769 18 H 2.902357 2.877412 3.889449 3.133864 2.310707 19 H 2.820464 3.472471 4.306037 4.110893 3.081472 20 O 5.174372 5.412551 6.354080 5.733434 4.719723 21 H 7.034430 7.486997 8.521997 7.598625 6.973767 22 H 6.307181 6.780265 7.867500 6.683529 6.466261 23 H 6.294056 7.072843 8.102600 7.214489 6.791985 11 12 13 14 15 11 C 0.000000 12 H 1.096198 0.000000 13 H 1.096373 1.772565 0.000000 14 H 1.097739 1.770777 1.771747 0.000000 15 H 2.144879 2.494444 2.495536 3.069551 0.000000 16 H 2.686747 3.702889 2.466418 3.042634 2.506664 17 H 2.796806 3.805569 3.148174 2.622995 3.063711 18 H 4.330354 5.055744 4.813201 4.574755 3.195328 19 H 4.197783 4.896830 4.350588 4.783585 2.560092 20 O 6.566273 7.350558 6.763791 6.902055 5.139034 21 H 8.188706 9.136556 8.185813 8.348769 7.146883 22 H 7.272902 8.294227 7.289337 7.232699 6.670072 23 H 7.226916 8.230429 7.027214 7.400525 6.411338 16 17 18 19 20 16 H 0.000000 17 H 1.760426 0.000000 18 H 3.069940 2.508542 0.000000 19 H 2.528937 3.076444 1.766015 0.000000 20 O 4.531715 4.553872 2.601189 2.643026 0.000000 21 H 5.726777 5.793267 4.673975 4.708975 2.578612 22 H 4.882022 4.651421 4.211495 4.585117 3.130335 23 H 4.588233 5.004983 4.568166 4.234043 3.128702 21 22 23 21 H 0.000000 22 H 1.789022 0.000000 23 H 1.788914 1.763997 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.674844 -0.790439 0.307372 2 6 0 2.525799 0.126215 -0.045838 3 8 0 1.340868 -0.508869 0.104238 4 6 0 0.162483 0.275713 -0.192180 5 6 0 -1.048391 -0.609449 0.067558 6 6 0 -2.393953 0.042216 -0.309080 7 6 0 -2.699322 1.294298 0.528943 8 1 0 -3.672941 1.717200 0.255310 9 1 0 -2.733086 1.048964 1.598665 10 1 0 -1.949938 2.081213 0.390248 11 6 0 -3.531288 -0.982459 -0.182869 12 1 0 -4.490480 -0.547130 -0.486328 13 1 0 -3.348165 -1.863521 -0.809151 14 1 0 -3.635431 -1.326067 0.854492 15 1 0 -2.334424 0.348004 -1.365194 16 1 0 -0.922311 -1.536650 -0.506485 17 1 0 -1.062133 -0.897740 1.127940 18 1 0 0.173943 1.172073 0.434564 19 1 0 0.209658 0.603545 -1.237055 20 8 0 2.630185 1.275450 -0.415362 21 1 0 4.617056 -0.256327 0.180657 22 1 0 3.578280 -1.135171 1.342198 23 1 0 3.660522 -1.677618 -0.334308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2440469 0.5996761 0.5494056 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6504387265 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000462 -0.000018 0.000137 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.647665863 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0095 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 -0.000005066 -0.000061764 -0.000011870 2 6 0.000055449 -0.000108653 0.000030783 3 8 -0.000074081 0.000311182 -0.000030422 4 6 0.000021072 -0.000251570 -0.000014633 5 6 -0.000049633 0.000045326 0.000044167 6 6 0.000063294 -0.000026704 0.000004499 7 6 -0.000017817 -0.000008814 -0.000031377 8 1 0.000002006 -0.000005168 -0.000001578 9 1 0.000012617 0.000001552 0.000000386 10 1 0.000004120 -0.000004019 0.000011382 11 6 -0.000076925 0.000010339 -0.000012978 12 1 0.000004092 0.000002314 -0.000001814 13 1 0.000006097 0.000000903 -0.000003357 14 1 0.000022184 -0.000000257 0.000005621 15 1 0.000000890 -0.000000370 -0.000000849 16 1 0.000003913 -0.000001919 -0.000005790 17 1 0.000014481 -0.000010256 -0.000004372 18 1 -0.000023509 0.000001902 -0.000015131 19 1 0.000034077 0.000014529 0.000050970 20 8 0.000000208 0.000128636 0.000013877 21 1 0.000001750 -0.000023456 -0.000024013 22 1 -0.000002419 -0.000011968 0.000017319 23 1 0.000003200 -0.000001766 -0.000020822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311182 RMS 0.000057816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244243 RMS 0.000036702 Search for a local minimum. Step number 8 out of a maximum of 119 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= 1.48D-06 DEPred=-1.86D-06 R=-7.94D-01 Trust test=-7.94D-01 RLast= 2.06D-02 DXMaxT set to 2.96D-01 ITU= -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00224 0.00236 0.00237 0.00238 0.00344 Eigenvalues --- 0.00355 0.01733 0.03414 0.03488 0.04496 Eigenvalues --- 0.04587 0.04770 0.04859 0.05149 0.05278 Eigenvalues --- 0.05392 0.05441 0.05455 0.05495 0.07139 Eigenvalues --- 0.07164 0.08013 0.09681 0.10933 0.13317 Eigenvalues --- 0.14029 0.15136 0.16000 0.16012 0.16022 Eigenvalues --- 0.16059 0.16114 0.16170 0.16630 0.16668 Eigenvalues --- 0.17227 0.20262 0.22474 0.24346 0.25427 Eigenvalues --- 0.26578 0.28191 0.28473 0.28684 0.29137 Eigenvalues --- 0.31760 0.33684 0.34436 0.34804 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.34821 0.34843 0.34912 Eigenvalues --- 0.35641 0.41884 0.82772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-6.77604093D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43118 0.31716 0.25166 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00927311 RMS(Int)= 0.00004342 Iteration 2 RMS(Cart)= 0.00006721 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85675 0.00004 0.00082 -0.00116 -0.00034 2.85641 R2 2.06066 0.00001 0.00009 -0.00014 -0.00005 2.06061 R3 2.06925 -0.00002 0.00005 -0.00009 -0.00005 2.06921 R4 2.06927 0.00001 0.00005 -0.00003 0.00001 2.06928 R5 2.55631 -0.00005 -0.00021 0.00009 -0.00012 2.55619 R6 2.28976 0.00001 0.00020 -0.00009 0.00011 2.28987 R7 2.73327 0.00002 0.00001 -0.00039 -0.00038 2.73289 R8 2.87660 -0.00001 -0.00098 0.00139 0.00040 2.87700 R9 2.06698 0.00001 0.00030 -0.00044 -0.00013 2.06685 R10 2.07135 -0.00001 0.00012 0.00003 0.00015 2.07150 R11 2.91353 -0.00003 -0.00110 0.00103 -0.00007 2.91345 R12 2.07450 0.00001 0.00011 -0.00007 0.00005 2.07455 R13 2.07673 -0.00000 0.00019 -0.00010 0.00009 2.07682 R14 2.90505 -0.00002 -0.00114 0.00194 0.00080 2.90585 R15 2.90269 -0.00005 -0.00009 -0.00120 -0.00129 2.90140 R16 2.08078 -0.00000 0.00025 -0.00011 0.00014 2.08092 R17 2.07152 -0.00000 0.00003 -0.00005 -0.00002 2.07150 R18 2.07495 0.00001 0.00014 -0.00007 0.00007 2.07502 R19 2.07013 -0.00001 0.00011 -0.00015 -0.00004 2.07009 R20 2.07151 -0.00000 -0.00001 -0.00002 -0.00003 2.07149 R21 2.07184 0.00000 0.00002 -0.00002 -0.00000 2.07184 R22 2.07443 0.00001 0.00016 -0.00004 0.00012 2.07454 A1 1.90986 0.00004 0.00107 -0.00118 -0.00011 1.90975 A2 1.92269 -0.00002 -0.00017 0.00004 -0.00013 1.92256 A3 1.92241 0.00002 -0.00001 -0.00025 -0.00026 1.92215 A4 1.91794 0.00000 -0.00023 0.00047 0.00025 1.91819 A5 1.91776 -0.00003 -0.00022 0.00024 0.00003 1.91779 A6 1.87295 -0.00001 -0.00048 0.00071 0.00023 1.87318 A7 1.93393 -0.00001 -0.00029 -0.00003 -0.00031 1.93361 A8 2.19061 0.00002 0.00047 -0.00015 0.00033 2.19094 A9 2.15865 -0.00001 -0.00020 0.00018 -0.00002 2.15863 A10 2.02221 0.00006 0.00089 -0.00103 -0.00014 2.02207 A11 1.87305 -0.00000 -0.00086 0.00175 0.00089 1.87395 A12 1.89501 -0.00002 0.00013 -0.00033 -0.00020 1.89481 A13 1.89920 0.00005 0.00010 -0.00034 -0.00024 1.89896 A14 1.96827 0.00002 0.00032 -0.00011 0.00021 1.96848 A15 1.95067 -0.00005 0.00053 -0.00132 -0.00079 1.94988 A16 1.87618 0.00000 -0.00022 0.00033 0.00011 1.87630 A17 1.98971 0.00000 0.00124 -0.00386 -0.00261 1.98710 A18 1.88657 -0.00001 0.00026 -0.00104 -0.00078 1.88579 A19 1.90406 0.00001 -0.00026 0.00171 0.00145 1.90551 A20 1.90656 -0.00000 -0.00139 0.00378 0.00239 1.90895 A21 1.91312 -0.00000 0.00095 -0.00084 0.00011 1.91323 A22 1.85920 -0.00001 -0.00097 0.00052 -0.00044 1.85876 A23 1.96541 -0.00002 0.00123 -0.00412 -0.00289 1.96252 A24 1.92215 0.00002 -0.00085 0.00250 0.00165 1.92381 A25 1.88022 0.00000 -0.00020 0.00067 0.00047 1.88069 A26 1.92992 -0.00000 -0.00006 0.00085 0.00079 1.93071 A27 1.88327 0.00001 0.00010 0.00014 0.00024 1.88351 A28 1.87979 -0.00001 -0.00027 0.00006 -0.00021 1.87958 A29 1.93325 -0.00001 -0.00087 0.00259 0.00172 1.93497 A30 1.93394 -0.00001 0.00082 -0.00108 -0.00026 1.93367 A31 1.96077 0.00001 0.00031 -0.00105 -0.00073 1.96004 A32 1.87767 0.00000 -0.00026 -0.00004 -0.00030 1.87736 A33 1.87428 -0.00000 0.00006 -0.00042 -0.00035 1.87393 A34 1.88061 0.00001 -0.00009 -0.00001 -0.00010 1.88051 A35 1.93931 -0.00000 -0.00004 -0.00032 -0.00036 1.93895 A36 1.94494 -0.00000 0.00022 -0.00064 -0.00041 1.94453 A37 1.93553 0.00003 0.00056 0.00011 0.00067 1.93621 A38 1.88300 -0.00000 -0.00031 0.00073 0.00042 1.88342 A39 1.87853 -0.00001 -0.00024 0.00003 -0.00021 1.87832 A40 1.87980 -0.00001 -0.00024 0.00013 -0.00011 1.87969 D1 -3.13966 -0.00001 -0.00186 0.00298 0.00112 -3.13853 D2 0.00242 -0.00001 0.00050 -0.00021 0.00029 0.00271 D3 -1.02925 0.00000 -0.00156 0.00284 0.00128 -1.02797 D4 2.11283 0.00001 0.00079 -0.00035 0.00044 2.11327 D5 1.03352 -0.00001 -0.00226 0.00359 0.00132 1.03484 D6 -2.10759 -0.00001 0.00009 0.00040 0.00049 -2.10710 D7 3.13049 0.00024 0.00791 0.00823 0.01614 -3.13655 D8 -0.01157 0.00024 0.00561 0.01134 0.01696 0.00538 D9 -3.12057 0.00000 -0.00115 0.00690 0.00576 -3.11481 D10 -0.98817 0.00002 -0.00120 0.00763 0.00643 -0.98174 D11 1.04896 0.00003 -0.00133 0.00765 0.00632 1.05528 D12 -3.06095 -0.00001 0.00506 -0.00583 -0.00077 -3.06172 D13 -0.93755 -0.00002 0.00429 -0.00429 0.00000 -0.93755 D14 1.07745 -0.00002 0.00315 -0.00333 -0.00018 1.07727 D15 1.13612 0.00001 0.00527 -0.00651 -0.00124 1.13489 D16 -3.02366 0.00000 0.00451 -0.00497 -0.00047 -3.02413 D17 -1.00866 -0.00000 0.00336 -0.00401 -0.00065 -1.00931 D18 -0.98004 0.00002 0.00494 -0.00590 -0.00096 -0.98100 D19 1.14336 0.00002 0.00417 -0.00436 -0.00019 1.14317 D20 -3.12483 0.00001 0.00303 -0.00340 -0.00037 -3.12520 D21 -1.10474 -0.00001 -0.00542 0.00463 -0.00079 -1.10553 D22 3.01550 -0.00001 -0.00559 0.00462 -0.00097 3.01453 D23 0.96984 -0.00001 -0.00469 0.00279 -0.00190 0.96794 D24 3.06613 -0.00000 -0.00557 0.00580 0.00024 3.06637 D25 0.90319 -0.00000 -0.00575 0.00580 0.00006 0.90324 D26 -1.14248 -0.00000 -0.00484 0.00397 -0.00087 -1.14335 D27 1.03510 0.00001 -0.00415 0.00349 -0.00066 1.03444 D28 -1.12785 0.00001 -0.00433 0.00349 -0.00084 -1.12869 D29 3.10968 0.00000 -0.00342 0.00166 -0.00177 3.10791 D30 -3.11538 -0.00000 0.00497 -0.00970 -0.00473 -3.12011 D31 -1.03284 -0.00001 0.00461 -0.00877 -0.00417 -1.03700 D32 1.07177 -0.00000 0.00528 -0.01027 -0.00498 1.06678 D33 -0.95674 0.00001 0.00472 -0.00880 -0.00408 -0.96082 D34 1.12580 -0.00000 0.00435 -0.00787 -0.00352 1.12229 D35 -3.05278 0.00001 0.00503 -0.00937 -0.00434 -3.05711 D36 1.09501 0.00000 0.00442 -0.00817 -0.00375 1.09126 D37 -3.10563 -0.00000 0.00405 -0.00724 -0.00319 -3.10882 D38 -1.00103 0.00000 0.00473 -0.00873 -0.00400 -1.00503 D39 -3.10129 -0.00001 0.00176 -0.00372 -0.00195 -3.10325 D40 -1.00071 -0.00001 0.00149 -0.00343 -0.00194 -1.00265 D41 1.09327 -0.00001 0.00172 -0.00362 -0.00190 1.09137 D42 0.99852 0.00001 0.00083 -0.00083 0.00000 0.99852 D43 3.09910 0.00000 0.00056 -0.00054 0.00002 3.09912 D44 -1.09011 0.00001 0.00079 -0.00073 0.00006 -1.09005 D45 -1.05536 0.00000 0.00091 -0.00151 -0.00060 -1.05597 D46 1.04522 -0.00000 0.00064 -0.00122 -0.00059 1.04463 D47 3.13919 0.00000 0.00087 -0.00141 -0.00055 3.13865 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.051881 0.001800 NO RMS Displacement 0.009286 0.001200 NO Predicted change in Energy=-2.808190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199000 -0.079793 0.157981 2 6 0 0.010539 -0.021487 1.656599 3 8 0 1.205434 0.002082 2.290169 4 6 0 1.152594 0.051606 3.734537 5 6 0 2.587460 0.110071 4.240087 6 6 0 2.710056 0.055173 5.775957 7 6 0 2.052515 1.264687 6.460988 8 1 0 2.173580 1.210600 7.549129 9 1 0 2.513045 2.202275 6.122527 10 1 0 0.978557 1.326507 6.254122 11 6 0 4.184651 -0.063367 6.186851 12 1 0 4.285696 -0.142626 7.275485 13 1 0 4.655105 -0.946784 5.739330 14 1 0 4.754016 0.817808 5.863555 15 1 0 2.192216 -0.852977 6.121924 16 1 0 3.137529 -0.732161 3.800492 17 1 0 3.065662 1.025409 3.864195 18 1 0 0.562919 0.923507 4.031724 19 1 0 0.629824 -0.840009 4.099731 20 8 0 -1.055682 0.002085 2.231880 21 1 0 -0.776147 -0.094742 -0.329766 22 1 0 0.773625 0.787279 -0.184024 23 1 0 0.766162 -0.975524 -0.115972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511547 0.000000 3 O 2.359203 1.352679 0.000000 4 C 3.703831 2.372227 1.446183 0.000000 5 C 4.733327 3.651334 2.392455 1.522445 0.000000 6 C 6.155102 4.925686 3.797029 2.567703 1.541733 7 C 6.706045 5.376436 4.439307 3.116882 2.559630 8 H 7.758424 6.396772 5.482197 4.115433 3.511725 9 H 6.792529 5.581412 4.608434 3.489799 2.815392 10 H 6.304627 4.887879 4.185511 2.829128 2.850372 11 C 7.227237 6.160206 4.905522 3.901337 2.524081 12 H 8.207551 7.061411 5.861940 4.732057 3.487335 13 H 7.194443 6.252748 4.969637 4.157350 2.764024 14 H 7.355775 6.395581 5.101660 4.253236 2.798303 15 H 6.335561 5.038870 4.048112 2.756574 2.150579 16 H 4.725296 3.857383 2.559918 2.135090 1.097805 17 H 4.814068 3.911937 2.642954 2.150566 1.099006 18 H 4.018076 2.615216 2.072405 1.093731 2.191771 19 H 4.037442 2.649978 2.077248 1.096190 2.180525 20 O 2.425281 1.211747 2.261867 2.671500 4.161375 21 H 1.090428 2.137729 3.286350 4.501113 5.677971 22 H 1.094976 2.150417 2.631467 4.004991 4.829220 23 H 1.095015 2.150154 2.634044 4.003841 4.844677 6 7 8 9 10 6 C 0.000000 7 C 1.537710 0.000000 8 H 2.183336 1.096190 0.000000 9 H 2.183797 1.098051 1.770268 0.000000 10 H 2.200686 1.095445 1.765943 1.771705 0.000000 11 C 1.535355 2.526832 2.742845 2.816298 3.495041 12 H 2.184113 2.762432 2.523318 3.157556 3.760146 13 H 2.188258 3.490683 3.753351 3.827771 4.353144 14 H 2.183359 2.802630 3.107104 2.646840 3.829543 15 H 1.101176 2.149182 2.509106 3.072051 2.498118 16 H 2.169122 3.498985 4.330796 3.793777 3.862586 17 H 2.173165 2.797687 3.795898 2.605851 3.187227 18 H 2.899406 2.869952 3.879277 3.132044 2.296567 19 H 2.817526 3.468332 4.299596 4.110196 3.075192 20 O 5.171469 5.398186 6.337332 5.719596 4.697942 21 H 7.032492 7.480890 8.513624 7.597838 6.960353 22 H 6.309288 6.783779 7.870243 6.693308 6.463937 23 H 6.289347 7.066091 8.094055 7.215876 6.776618 11 12 13 14 15 11 C 0.000000 12 H 1.096183 0.000000 13 H 1.096370 1.772825 0.000000 14 H 1.097801 1.770679 1.771723 0.000000 15 H 2.144178 2.493584 2.494194 3.069381 0.000000 16 H 2.690438 3.706942 2.471476 3.044940 2.509434 17 H 2.798624 3.806532 3.151508 2.625085 3.064079 18 H 4.328445 5.051504 4.812473 4.575158 3.190523 19 H 4.194763 4.892561 4.347709 4.782090 2.555484 20 O 6.565605 7.347735 6.768726 6.899787 5.139301 21 H 8.190042 9.135885 8.188919 8.353004 7.142156 22 H 7.276451 8.297206 7.291020 7.240003 6.668419 23 H 7.227978 8.228880 7.029172 7.407682 6.399999 16 17 18 19 20 16 H 0.000000 17 H 1.760192 0.000000 18 H 3.069743 2.510413 0.000000 19 H 2.527797 3.077104 1.766094 0.000000 20 O 4.536814 4.549409 2.590044 2.653097 0.000000 21 H 5.725574 5.796857 4.674668 4.706657 2.578671 22 H 4.875767 4.658134 4.223207 4.584681 3.130412 23 H 4.584899 5.013299 4.566290 4.220083 3.128457 21 22 23 21 H 0.000000 22 H 1.789133 0.000000 23 H 1.788911 1.764132 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675427 -0.791765 0.296458 2 6 0 2.524521 0.127405 -0.043124 3 8 0 1.340788 -0.509634 0.107523 4 6 0 0.161570 0.270511 -0.196230 5 6 0 -1.049212 -0.612323 0.072933 6 6 0 -2.393121 0.038869 -0.310208 7 6 0 -2.692571 1.298709 0.519059 8 1 0 -3.662320 1.727671 0.241189 9 1 0 -2.730362 1.060362 1.590263 10 1 0 -1.937047 2.079115 0.377114 11 6 0 -3.533838 -0.980091 -0.176799 12 1 0 -4.491218 -0.542866 -0.483190 13 1 0 -3.353806 -1.865984 -0.797130 14 1 0 -3.639715 -1.316534 0.862798 15 1 0 -2.332377 0.336526 -1.368650 16 1 0 -0.922334 -1.545067 -0.491926 17 1 0 -1.063838 -0.890738 1.135988 18 1 0 0.172964 1.173487 0.420820 19 1 0 0.207775 0.587053 -1.244705 20 8 0 2.626325 1.280126 -0.402572 21 1 0 4.616715 -0.255859 0.170698 22 1 0 3.583300 -1.146318 1.328339 23 1 0 3.658705 -1.672678 -0.353750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2463073 0.6004348 0.5495923 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.7351275387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000836 -0.000112 0.000166 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.647663954 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0095 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 -0.000054435 0.000005920 -0.000049341 2 6 -0.000003068 0.000200416 0.000108387 3 8 0.000015871 -0.000208352 -0.000029510 4 6 0.000084195 0.000240799 -0.000079663 5 6 -0.000197826 -0.000144302 -0.000071158 6 6 -0.000253829 0.000247011 0.000023286 7 6 0.000020677 -0.000074874 0.000025767 8 1 0.000093854 -0.000111239 -0.000005501 9 1 -0.000000830 -0.000030923 -0.000021575 10 1 0.000022673 0.000024069 0.000074167 11 6 0.000167345 0.000042840 -0.000001833 12 1 0.000046170 -0.000036065 0.000005542 13 1 0.000043568 -0.000009594 0.000032626 14 1 -0.000023646 -0.000014320 -0.000001990 15 1 -0.000016637 0.000053889 -0.000044403 16 1 0.000094358 -0.000043330 0.000167586 17 1 -0.000118437 -0.000003749 -0.000005325 18 1 0.000002800 -0.000038670 0.000000594 19 1 0.000015014 0.000023658 0.000033843 20 8 0.000057968 -0.000129777 -0.000049023 21 1 -0.000004542 0.000004172 -0.000061152 22 1 0.000007507 -0.000012592 -0.000025430 23 1 0.000001249 0.000015013 -0.000025893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253829 RMS 0.000087397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592193 RMS 0.000111324 Search for a local minimum. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.91D-06 DEPred=-2.81D-06 R=-6.80D-01 Trust test=-6.80D-01 RLast= 2.97D-02 DXMaxT set to 1.48D-01 ITU= -1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00236 0.00238 0.00239 0.00347 Eigenvalues --- 0.00362 0.02110 0.03239 0.03521 0.04351 Eigenvalues --- 0.04640 0.04740 0.04846 0.05131 0.05316 Eigenvalues --- 0.05395 0.05440 0.05460 0.05488 0.07125 Eigenvalues --- 0.07183 0.08417 0.10709 0.12081 0.13276 Eigenvalues --- 0.14947 0.15261 0.16000 0.16008 0.16013 Eigenvalues --- 0.16107 0.16146 0.16468 0.16570 0.16665 Eigenvalues --- 0.17224 0.21747 0.22628 0.24350 0.25495 Eigenvalues --- 0.26545 0.28183 0.28498 0.28541 0.29039 Eigenvalues --- 0.31843 0.33543 0.34483 0.34799 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34819 0.34833 0.34853 0.34873 Eigenvalues --- 0.35361 0.40836 0.82247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.75649703D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35113 0.29764 0.35123 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00495665 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85641 0.00016 0.00022 0.00000 0.00022 2.85663 R2 2.06061 0.00003 0.00004 0.00000 0.00004 2.06065 R3 2.06921 0.00000 0.00003 0.00000 0.00003 2.06924 R4 2.06928 -0.00000 -0.00001 0.00000 -0.00001 2.06927 R5 2.55619 0.00004 0.00013 0.00000 0.00013 2.55633 R6 2.28987 -0.00008 -0.00012 0.00000 -0.00012 2.28975 R7 2.73289 0.00014 0.00035 0.00000 0.00035 2.73324 R8 2.87700 -0.00006 -0.00028 0.00000 -0.00028 2.87672 R9 2.06685 -0.00003 0.00011 0.00000 0.00011 2.06696 R10 2.07150 -0.00002 -0.00014 0.00000 -0.00014 2.07136 R11 2.91345 0.00009 0.00010 0.00000 0.00010 2.91356 R12 2.07455 0.00001 -0.00005 0.00000 -0.00005 2.07451 R13 2.07682 -0.00005 -0.00010 0.00000 -0.00010 2.07672 R14 2.90585 -0.00017 -0.00063 0.00000 -0.00063 2.90522 R15 2.90140 0.00023 0.00113 0.00000 0.00113 2.90253 R16 2.08092 -0.00005 -0.00014 0.00000 -0.00014 2.08078 R17 2.07150 0.00001 0.00001 0.00000 0.00001 2.07151 R18 2.07502 -0.00002 -0.00008 0.00000 -0.00008 2.07494 R19 2.07009 -0.00003 0.00003 0.00000 0.00003 2.07012 R20 2.07149 0.00001 0.00002 0.00000 0.00002 2.07151 R21 2.07184 0.00001 -0.00000 0.00000 -0.00000 2.07184 R22 2.07454 -0.00002 -0.00011 0.00000 -0.00011 2.07443 A1 1.90975 0.00007 0.00001 0.00000 0.00001 1.90976 A2 1.92256 0.00002 0.00010 0.00000 0.00010 1.92266 A3 1.92215 0.00002 0.00023 0.00000 0.00023 1.92238 A4 1.91819 -0.00004 -0.00018 0.00000 -0.00018 1.91801 A5 1.91779 -0.00004 -0.00002 0.00000 -0.00002 1.91777 A6 1.87318 -0.00004 -0.00013 0.00000 -0.00013 1.87305 A7 1.93361 0.00007 0.00036 0.00000 0.00036 1.93397 A8 2.19094 -0.00006 -0.00032 0.00000 -0.00032 2.19062 A9 2.15863 -0.00001 -0.00004 0.00000 -0.00004 2.15860 A10 2.02207 0.00016 0.00002 0.00000 0.00002 2.02209 A11 1.87395 -0.00014 -0.00070 0.00000 -0.00070 1.87324 A12 1.89481 0.00006 0.00014 0.00000 0.00014 1.89495 A13 1.89896 0.00006 0.00031 0.00000 0.00031 1.89926 A14 1.96848 0.00006 -0.00024 0.00000 -0.00024 1.96824 A15 1.94988 -0.00001 0.00058 0.00000 0.00058 1.95047 A16 1.87630 -0.00002 -0.00007 0.00000 -0.00007 1.87622 A17 1.98710 0.00059 0.00207 0.00000 0.00207 1.98917 A18 1.88579 -0.00005 0.00068 0.00000 0.00068 1.88647 A19 1.90551 -0.00026 -0.00123 0.00000 -0.00123 1.90428 A20 1.90895 -0.00034 -0.00193 0.00000 -0.00193 1.90702 A21 1.91323 -0.00009 -0.00017 0.00000 -0.00017 1.91306 A22 1.85876 0.00012 0.00051 0.00000 0.00051 1.85926 A23 1.96252 0.00039 0.00228 0.00000 0.00228 1.96480 A24 1.92381 -0.00021 -0.00134 0.00000 -0.00134 1.92247 A25 1.88069 -0.00007 -0.00037 0.00000 -0.00037 1.88032 A26 1.93071 -0.00016 -0.00068 0.00000 -0.00068 1.93003 A27 1.88351 -0.00008 -0.00020 0.00000 -0.00020 1.88331 A28 1.87958 0.00012 0.00027 0.00000 0.00027 1.87985 A29 1.93497 -0.00022 -0.00143 0.00000 -0.00143 1.93354 A30 1.93367 -0.00002 0.00015 0.00000 0.00015 1.93382 A31 1.96004 0.00014 0.00057 0.00000 0.00057 1.96061 A32 1.87736 0.00009 0.00030 0.00000 0.00030 1.87767 A33 1.87393 0.00004 0.00033 0.00000 0.00033 1.87426 A34 1.88051 -0.00002 0.00011 0.00000 0.00011 1.88062 A35 1.93895 0.00006 0.00030 0.00000 0.00030 1.93925 A36 1.94453 0.00006 0.00032 0.00000 0.00032 1.94485 A37 1.93621 -0.00004 -0.00060 0.00000 -0.00060 1.93561 A38 1.88342 -0.00007 -0.00034 0.00000 -0.00034 1.88308 A39 1.87832 -0.00001 0.00020 0.00000 0.00020 1.87851 A40 1.87969 -0.00001 0.00011 0.00000 0.00011 1.87981 D1 -3.13853 -0.00002 -0.00113 0.00000 -0.00113 -3.13966 D2 0.00271 0.00003 -0.00057 0.00000 -0.00057 0.00214 D3 -1.02797 -0.00001 -0.00128 0.00000 -0.00128 -1.02925 D4 2.11327 0.00004 -0.00072 0.00000 -0.00072 2.11255 D5 1.03484 -0.00003 -0.00125 0.00000 -0.00125 1.03360 D6 -2.10710 0.00002 -0.00069 0.00000 -0.00069 -2.10779 D7 -3.13655 -0.00011 -0.00581 0.00000 -0.00581 3.14082 D8 0.00538 -0.00016 -0.00636 0.00000 -0.00636 -0.00098 D9 -3.11481 -0.00004 -0.00425 0.00000 -0.00425 -3.11907 D10 -0.98174 -0.00002 -0.00488 0.00000 -0.00488 -0.98662 D11 1.05528 0.00002 -0.00472 0.00000 -0.00472 1.05056 D12 -3.06172 0.00008 0.00039 0.00000 0.00039 -3.06133 D13 -0.93755 0.00000 -0.00023 0.00000 -0.00023 -0.93777 D14 1.07727 -0.00002 0.00009 0.00000 0.00009 1.07736 D15 1.13489 0.00007 0.00082 0.00000 0.00082 1.13570 D16 -3.02413 -0.00001 0.00021 0.00000 0.00020 -3.02392 D17 -1.00931 -0.00003 0.00052 0.00000 0.00052 -1.00879 D18 -0.98100 0.00006 0.00066 0.00000 0.00066 -0.98034 D19 1.14317 -0.00002 0.00005 0.00000 0.00005 1.14322 D20 -3.12520 -0.00004 0.00036 0.00000 0.00036 -3.12484 D21 -1.10553 -0.00005 0.00078 0.00000 0.00078 -1.10475 D22 3.01453 0.00003 0.00102 0.00000 0.00102 3.01555 D23 0.96794 0.00005 0.00164 0.00000 0.00164 0.96958 D24 3.06637 -0.00014 -0.00009 0.00000 -0.00009 3.06628 D25 0.90324 -0.00006 0.00015 0.00000 0.00015 0.90339 D26 -1.14335 -0.00005 0.00077 0.00000 0.00077 -1.14257 D27 1.03444 -0.00004 0.00051 0.00000 0.00051 1.03494 D28 -1.12869 0.00004 0.00075 0.00000 0.00075 -1.12794 D29 3.10791 0.00006 0.00137 0.00000 0.00137 3.10928 D30 -3.12011 0.00010 0.00393 0.00000 0.00393 -3.11618 D31 -1.03700 0.00005 0.00348 0.00000 0.00348 -1.03352 D32 1.06678 0.00011 0.00412 0.00000 0.00412 1.07090 D33 -0.96082 -0.00001 0.00333 0.00000 0.00333 -0.95749 D34 1.12229 -0.00006 0.00288 0.00000 0.00288 1.12517 D35 -3.05711 0.00000 0.00352 0.00000 0.00352 -3.05359 D36 1.09126 -0.00000 0.00316 0.00000 0.00316 1.09442 D37 -3.10882 -0.00005 0.00271 0.00000 0.00271 -3.10610 D38 -1.00503 0.00001 0.00335 0.00000 0.00335 -1.00168 D39 -3.10325 0.00013 0.00143 0.00000 0.00143 -3.10182 D40 -1.00265 0.00012 0.00142 0.00000 0.00142 -1.00123 D41 1.09137 0.00012 0.00138 0.00000 0.00138 1.09275 D42 0.99852 -0.00011 -0.00005 0.00000 -0.00005 0.99847 D43 3.09912 -0.00012 -0.00006 0.00000 -0.00006 3.09906 D44 -1.09005 -0.00012 -0.00010 0.00000 -0.00010 -1.09015 D45 -1.05597 -0.00000 0.00041 0.00000 0.00041 -1.05556 D46 1.04463 -0.00001 0.00040 0.00000 0.00040 1.04503 D47 3.13865 -0.00001 0.00036 0.00000 0.00036 3.13900 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.021963 0.001800 NO RMS Displacement 0.004954 0.001200 NO Predicted change in Energy=-4.567177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201181 -0.078787 0.156241 2 6 0 0.010921 -0.026015 1.654956 3 8 0 1.204889 0.000871 2.290289 4 6 0 1.149828 0.053185 3.734664 5 6 0 2.584234 0.108914 4.241380 6 6 0 2.708493 0.056179 5.777247 7 6 0 2.054698 1.266239 6.464148 8 1 0 2.182387 1.212158 7.551538 9 1 0 2.513534 2.203460 6.122512 10 1 0 0.979555 1.328152 6.263473 11 6 0 4.184518 -0.063734 6.184834 12 1 0 4.288380 -0.143057 7.273211 13 1 0 4.653414 -0.947522 5.736412 14 1 0 4.753359 0.817092 5.859870 15 1 0 2.190329 -0.851125 6.124706 16 1 0 3.133097 -0.735435 3.804404 17 1 0 3.063924 1.022670 3.863691 18 1 0 0.562413 0.927488 4.029468 19 1 0 0.623868 -0.836028 4.100906 20 8 0 -1.056105 -0.009537 2.228855 21 1 0 -0.773407 -0.097682 -0.332531 22 1 0 0.771187 0.792537 -0.182722 23 1 0 0.773658 -0.970401 -0.120052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511665 0.000000 3 O 2.359648 1.352749 0.000000 4 C 3.704383 2.372460 1.446370 0.000000 5 C 4.733131 3.650990 2.391865 1.522297 0.000000 6 C 6.156342 4.927163 3.797731 2.569357 1.541788 7 C 6.710760 5.382868 4.443470 3.120957 2.561349 8 H 7.764157 6.404530 5.486661 4.120427 3.512232 9 H 6.793527 5.585041 4.609759 3.490730 2.816164 10 H 6.315348 4.900045 4.195073 2.837148 2.854890 11 C 7.225728 6.159556 4.904064 3.902096 2.523437 12 H 8.207349 7.062233 5.861582 4.733956 3.487062 13 H 7.191342 6.249816 4.966643 4.157347 2.762732 14 H 7.352299 6.393969 5.098996 4.252704 2.797522 15 H 6.338438 5.040763 4.049660 2.759116 2.150291 16 H 4.726142 3.856344 2.559820 2.135449 1.097781 17 H 4.811829 3.911404 2.641151 2.149492 1.098955 18 H 4.018079 2.617559 2.072712 1.093787 2.191513 19 H 4.038869 2.648489 2.077575 1.096114 2.180752 20 O 2.425138 1.211684 2.261853 2.671616 4.161292 21 H 1.090447 2.137852 3.286723 4.501518 5.677771 22 H 1.094993 2.150603 2.632607 4.004488 4.829820 23 H 1.095009 2.150415 2.634212 4.006004 4.844088 6 7 8 9 10 6 C 0.000000 7 C 1.537376 0.000000 8 H 2.182013 1.096196 0.000000 9 H 2.183582 1.098011 1.770439 0.000000 10 H 2.200809 1.095462 1.766174 1.771758 0.000000 11 C 1.535954 2.526456 2.739400 2.817134 3.495043 12 H 2.184867 2.762251 2.519778 3.159166 3.759302 13 H 2.189018 3.490510 3.750317 3.828427 4.353588 14 H 2.183412 2.801723 3.102856 2.647228 3.829579 15 H 1.101100 2.148684 2.508594 3.071637 2.496894 16 H 2.167729 3.499125 4.328738 3.794020 3.865637 17 H 2.173047 2.800042 3.796476 2.607579 3.193254 18 H 2.901650 2.875645 3.887200 3.133019 2.307665 19 H 2.819896 3.471557 4.304753 4.110500 3.080078 20 O 5.173742 5.407625 6.349119 5.727150 4.712904 21 H 7.033966 7.486875 8.521205 7.600448 6.972312 22 H 6.310041 6.786212 7.873141 6.691969 6.471764 23 H 6.290913 7.070736 8.099467 7.215966 6.787866 11 12 13 14 15 11 C 0.000000 12 H 1.096195 0.000000 13 H 1.096370 1.772615 0.000000 14 H 1.097741 1.770769 1.771748 0.000000 15 H 2.144852 2.494442 2.495366 3.069561 0.000000 16 H 2.687585 3.703810 2.467590 3.043111 2.507189 17 H 2.797090 3.805658 3.148845 2.623200 3.063734 18 H 4.329869 5.054776 4.813067 4.574558 3.194307 19 H 4.197311 4.896159 4.350236 4.783247 2.559257 20 O 6.566342 7.350297 6.766194 6.900540 5.140551 21 H 8.188908 9.136249 8.185639 8.350315 7.144740 22 H 7.275287 8.296802 7.289421 7.236796 6.670775 23 H 7.225483 8.227886 7.025041 7.402203 6.404544 16 17 18 19 20 16 H 0.000000 17 H 1.760464 0.000000 18 H 3.069915 2.508804 0.000000 19 H 2.528687 3.076508 1.766031 0.000000 20 O 4.534170 4.551130 2.596117 2.647635 0.000000 21 H 5.725533 5.795565 4.675726 4.706686 2.578446 22 H 4.879600 4.656508 4.219519 4.585128 3.130180 23 H 4.585141 5.008778 4.567835 4.225752 3.128683 21 22 23 21 H 0.000000 22 H 1.789051 0.000000 23 H 1.788909 1.764054 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675497 -0.791914 0.300138 2 6 0 2.525487 0.126883 -0.043985 3 8 0 1.340881 -0.508542 0.107255 4 6 0 0.162327 0.274096 -0.193536 5 6 0 -1.048546 -0.609979 0.070254 6 6 0 -2.393731 0.040420 -0.309968 7 6 0 -2.698137 1.296542 0.522511 8 1 0 -3.671004 1.719696 0.246619 9 1 0 -2.732783 1.055752 1.593234 10 1 0 -1.947569 2.081798 0.380883 11 6 0 -3.531774 -0.982792 -0.179389 12 1 0 -4.490587 -0.548022 -0.484833 13 1 0 -3.349170 -1.866674 -0.801832 14 1 0 -3.636320 -1.321846 0.859432 15 1 0 -2.333708 0.341448 -1.367418 16 1 0 -0.922099 -1.539937 -0.499231 17 1 0 -1.062796 -0.893068 1.132026 18 1 0 0.173345 1.173636 0.428617 19 1 0 0.209616 0.596563 -1.240076 20 8 0 2.628848 1.278058 -0.407700 21 1 0 4.617341 -0.257369 0.172599 22 1 0 3.582689 -1.141934 1.333522 23 1 0 3.658474 -1.675709 -0.346130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2452023 0.5999430 0.5493339 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6683858554 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000381 0.000078 -0.000156 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -425.647668456 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0095 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 -0.000010172 -0.000002621 -0.000021249 2 6 0.000064420 0.000046188 0.000056699 3 8 -0.000068632 -0.000014589 -0.000014778 4 6 0.000061125 0.000050458 -0.000031104 5 6 -0.000095531 -0.000002475 0.000037488 6 6 0.000015436 0.000045147 0.000002107 7 6 -0.000008519 -0.000036723 -0.000024992 8 1 0.000017863 -0.000020466 -0.000001614 9 1 0.000008984 0.000002854 0.000000181 10 1 0.000009541 0.000004451 0.000025763 11 6 -0.000060521 0.000006383 -0.000018814 12 1 0.000011279 -0.000004479 -0.000001087 13 1 0.000015769 -0.000001397 0.000002056 14 1 0.000017922 -0.000000179 0.000004488 15 1 0.000001854 -0.000001993 -0.000001843 16 1 0.000030125 -0.000004362 0.000022389 17 1 -0.000003734 -0.000011409 -0.000015657 18 1 -0.000010296 -0.000022176 -0.000002349 19 1 0.000012857 -0.000006512 0.000024196 20 8 -0.000019020 -0.000015932 0.000013921 21 1 0.000000773 -0.000005022 -0.000037129 22 1 0.000005148 -0.000010720 -0.000004662 23 1 0.000003329 0.000005578 -0.000014011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095531 RMS 0.000026801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114009 RMS 0.000025745 Search for a local minimum. Step number 10 out of a maximum of 119 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 9 10 DE= -4.50D-06 DEPred=-4.57D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 2.4900D-01 5.1063D-02 Trust test= 9.86D-01 RLast= 1.70D-02 DXMaxT set to 1.48D-01 ITU= 1 -1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00229 0.00236 0.00238 0.00240 0.00347 Eigenvalues --- 0.00363 0.02188 0.03391 0.03543 0.04478 Eigenvalues --- 0.04740 0.04815 0.04861 0.05140 0.05317 Eigenvalues --- 0.05397 0.05442 0.05479 0.05527 0.07126 Eigenvalues --- 0.07184 0.08446 0.10931 0.12106 0.13283 Eigenvalues --- 0.14961 0.15516 0.16000 0.16013 0.16056 Eigenvalues --- 0.16105 0.16165 0.16519 0.16660 0.16720 Eigenvalues --- 0.17298 0.21828 0.22719 0.24435 0.25588 Eigenvalues --- 0.26468 0.28347 0.28494 0.28766 0.28999 Eigenvalues --- 0.31863 0.33930 0.34485 0.34799 0.34807 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.34819 0.34841 0.34850 0.34940 Eigenvalues --- 0.35730 0.41534 0.83489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.63400578D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.10087 -0.05167 -0.04920 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00140956 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85663 0.00008 0.00001 0.00024 0.00025 2.85688 R2 2.06065 0.00002 0.00000 0.00004 0.00004 2.06069 R3 2.06924 -0.00001 0.00000 -0.00000 -0.00000 2.06923 R4 2.06927 0.00000 -0.00000 0.00001 0.00001 2.06927 R5 2.55633 -0.00004 0.00001 -0.00018 -0.00017 2.55616 R6 2.28975 0.00002 -0.00001 0.00002 0.00001 2.28976 R7 2.73324 0.00002 0.00002 0.00002 0.00004 2.73328 R8 2.87672 -0.00003 -0.00001 -0.00014 -0.00015 2.87658 R9 2.06696 -0.00001 0.00000 -0.00001 -0.00000 2.06696 R10 2.07136 0.00001 -0.00001 0.00004 0.00003 2.07139 R11 2.91356 -0.00001 0.00001 -0.00011 -0.00011 2.91345 R12 2.07451 0.00001 -0.00000 0.00004 0.00004 2.07455 R13 2.07672 -0.00001 -0.00001 0.00001 0.00000 2.07673 R14 2.90522 -0.00005 -0.00002 -0.00019 -0.00021 2.90501 R15 2.90253 -0.00002 0.00005 -0.00012 -0.00007 2.90246 R16 2.08078 0.00000 -0.00001 0.00003 0.00002 2.08080 R17 2.07151 0.00000 0.00000 0.00001 0.00001 2.07152 R18 2.07494 0.00001 -0.00000 0.00003 0.00003 2.07497 R19 2.07012 -0.00001 0.00000 -0.00002 -0.00001 2.07011 R20 2.07151 0.00000 0.00000 0.00001 0.00001 2.07152 R21 2.07184 0.00001 -0.00000 0.00002 0.00002 2.07186 R22 2.07443 0.00001 -0.00001 0.00004 0.00003 2.07446 A1 1.90976 0.00005 -0.00000 0.00038 0.00038 1.91013 A2 1.92266 0.00000 0.00000 -0.00000 -0.00000 1.92266 A3 1.92238 0.00001 0.00001 -0.00004 -0.00003 1.92235 A4 1.91801 -0.00002 -0.00001 -0.00005 -0.00005 1.91796 A5 1.91777 -0.00002 -0.00000 -0.00011 -0.00011 1.91766 A6 1.87305 -0.00002 -0.00000 -0.00019 -0.00020 1.87285 A7 1.93397 -0.00002 0.00002 -0.00017 -0.00015 1.93382 A8 2.19062 0.00001 -0.00002 0.00012 0.00010 2.19072 A9 2.15860 0.00001 -0.00000 0.00005 0.00004 2.15864 A10 2.02209 0.00011 -0.00001 0.00040 0.00040 2.02249 A11 1.87324 -0.00003 -0.00003 -0.00008 -0.00011 1.87314 A12 1.89495 0.00001 0.00000 0.00013 0.00014 1.89509 A13 1.89926 0.00002 0.00002 0.00005 0.00007 1.89933 A14 1.96824 0.00003 -0.00001 0.00024 0.00023 1.96847 A15 1.95047 -0.00003 0.00002 -0.00022 -0.00020 1.95027 A16 1.87622 -0.00001 -0.00000 -0.00011 -0.00011 1.87611 A17 1.98917 0.00011 0.00008 0.00044 0.00052 1.98969 A18 1.88647 -0.00001 0.00003 -0.00004 -0.00001 1.88646 A19 1.90428 -0.00004 -0.00005 -0.00000 -0.00005 1.90423 A20 1.90702 -0.00007 -0.00008 -0.00036 -0.00044 1.90658 A21 1.91306 -0.00001 -0.00001 0.00018 0.00017 1.91323 A22 1.85926 0.00001 0.00003 -0.00028 -0.00025 1.85901 A23 1.96480 0.00006 0.00009 0.00030 0.00039 1.96519 A24 1.92247 -0.00003 -0.00005 -0.00005 -0.00010 1.92236 A25 1.88032 -0.00001 -0.00001 -0.00007 -0.00008 1.88023 A26 1.93003 -0.00003 -0.00003 -0.00004 -0.00007 1.92996 A27 1.88331 -0.00001 -0.00001 -0.00002 -0.00003 1.88327 A28 1.87985 0.00001 0.00002 -0.00014 -0.00012 1.87973 A29 1.93354 -0.00004 -0.00006 -0.00021 -0.00027 1.93327 A30 1.93382 -0.00000 0.00000 0.00004 0.00005 1.93387 A31 1.96061 0.00004 0.00002 0.00022 0.00024 1.96085 A32 1.87767 0.00001 0.00002 -0.00007 -0.00006 1.87761 A33 1.87426 0.00000 0.00002 -0.00004 -0.00002 1.87424 A34 1.88062 -0.00000 0.00001 0.00005 0.00006 1.88068 A35 1.93925 0.00001 0.00001 0.00004 0.00005 1.93930 A36 1.94485 0.00001 0.00001 0.00007 0.00008 1.94493 A37 1.93561 0.00002 -0.00003 0.00019 0.00017 1.93577 A38 1.88308 -0.00001 -0.00001 -0.00010 -0.00011 1.88297 A39 1.87851 -0.00001 0.00001 -0.00011 -0.00010 1.87841 A40 1.87981 -0.00002 0.00001 -0.00011 -0.00011 1.87970 D1 -3.13966 -0.00001 -0.00006 0.00030 0.00024 -3.13942 D2 0.00214 0.00001 -0.00004 0.00065 0.00060 0.00275 D3 -1.02925 0.00000 -0.00007 0.00048 0.00042 -1.02884 D4 2.11255 0.00002 -0.00005 0.00083 0.00078 2.11333 D5 1.03360 -0.00001 -0.00006 0.00022 0.00016 1.03375 D6 -2.10779 0.00000 -0.00004 0.00057 0.00052 -2.10727 D7 3.14082 0.00001 0.00021 0.00029 0.00050 3.14132 D8 -0.00098 -0.00000 0.00019 -0.00005 0.00014 -0.00083 D9 -3.11907 -0.00002 -0.00015 0.00029 0.00015 -3.11892 D10 -0.98662 0.00001 -0.00018 0.00061 0.00044 -0.98618 D11 1.05056 0.00002 -0.00017 0.00058 0.00042 1.05097 D12 -3.06133 0.00003 0.00000 0.00085 0.00085 -3.06048 D13 -0.93777 0.00001 -0.00002 0.00065 0.00063 -0.93714 D14 1.07736 -0.00001 0.00000 0.00031 0.00031 1.07766 D15 1.13570 0.00002 0.00002 0.00060 0.00062 1.13632 D16 -3.02392 -0.00000 -0.00000 0.00040 0.00040 -3.02353 D17 -1.00879 -0.00002 0.00002 0.00005 0.00007 -1.00872 D18 -0.98034 0.00002 0.00002 0.00073 0.00075 -0.97960 D19 1.14322 0.00000 -0.00000 0.00053 0.00053 1.14374 D20 -3.12484 -0.00001 0.00002 0.00018 0.00020 -3.12464 D21 -1.10475 -0.00002 0.00004 -0.00090 -0.00086 -1.10561 D22 3.01555 -0.00001 0.00006 -0.00103 -0.00097 3.01458 D23 0.96958 0.00000 0.00007 -0.00080 -0.00072 0.96886 D24 3.06628 -0.00003 0.00000 -0.00089 -0.00088 3.06540 D25 0.90339 -0.00002 0.00002 -0.00102 -0.00100 0.90239 D26 -1.14257 -0.00001 0.00004 -0.00078 -0.00075 -1.14332 D27 1.03494 -0.00000 0.00002 -0.00045 -0.00043 1.03451 D28 -1.12794 0.00001 0.00003 -0.00058 -0.00055 -1.12849 D29 3.10928 0.00002 0.00005 -0.00035 -0.00029 3.10898 D30 -3.11618 0.00002 0.00016 0.00037 0.00053 -3.11565 D31 -1.03352 0.00000 0.00015 0.00016 0.00031 -1.03321 D32 1.07090 0.00002 0.00017 0.00041 0.00058 1.07149 D33 -0.95749 0.00000 0.00014 0.00049 0.00063 -0.95686 D34 1.12517 -0.00001 0.00012 0.00029 0.00041 1.12558 D35 -3.05359 0.00001 0.00014 0.00054 0.00068 -3.05291 D36 1.09442 -0.00000 0.00013 0.00029 0.00042 1.09485 D37 -3.10610 -0.00002 0.00012 0.00009 0.00020 -3.10590 D38 -1.00168 0.00000 0.00014 0.00034 0.00048 -1.00120 D39 -3.10182 0.00002 0.00005 0.00037 0.00042 -3.10139 D40 -1.00123 0.00002 0.00005 0.00033 0.00037 -1.00085 D41 1.09275 0.00002 0.00005 0.00036 0.00041 1.09315 D42 0.99847 -0.00002 -0.00000 0.00005 0.00004 0.99852 D43 3.09906 -0.00002 -0.00001 -0.00000 -0.00001 3.09906 D44 -1.09015 -0.00002 -0.00001 0.00003 0.00003 -1.09012 D45 -1.05556 0.00000 0.00001 0.00018 0.00019 -1.05536 D46 1.04503 -0.00000 0.00001 0.00013 0.00015 1.04518 D47 3.13900 -0.00000 0.00001 0.00017 0.00018 3.13918 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005457 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-2.317053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201997 -0.079759 0.155815 2 6 0 0.010651 -0.025954 1.654488 3 8 0 1.204181 0.001231 2.290442 4 6 0 1.148880 0.053877 3.734815 5 6 0 2.583174 0.110096 4.241563 6 6 0 2.708231 0.056614 5.777285 7 6 0 2.055363 1.266241 6.465578 8 1 0 2.184441 1.211264 7.552765 9 1 0 2.514007 2.203648 6.124149 10 1 0 0.979978 1.328537 6.266360 11 6 0 4.184431 -0.064084 6.183864 12 1 0 4.288985 -0.144385 7.272107 13 1 0 4.652865 -0.947634 5.734468 14 1 0 4.753498 0.816791 5.859371 15 1 0 2.190078 -0.850803 6.124503 16 1 0 3.132448 -0.733860 3.804293 17 1 0 3.062502 1.024058 3.863907 18 1 0 0.560963 0.927894 4.029459 19 1 0 0.623338 -0.835513 4.101276 20 8 0 -1.056731 -0.009336 2.227736 21 1 0 -0.772076 -0.098651 -0.334027 22 1 0 0.772700 0.791060 -0.183270 23 1 0 0.774449 -0.971713 -0.119448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511796 0.000000 3 O 2.359568 1.352660 0.000000 4 C 3.704549 2.372699 1.446390 0.000000 5 C 4.732799 3.650937 2.391725 1.522219 0.000000 6 C 6.156356 4.927596 3.797802 2.569681 1.541732 7 C 6.712659 5.384905 4.444831 3.122275 2.561542 8 H 7.766060 6.406696 5.487908 4.121732 3.512210 9 H 6.795612 5.587109 4.611247 3.491991 2.816359 10 H 6.318806 4.903428 4.197610 2.839367 2.855633 11 C 7.224776 6.159313 4.903559 3.902092 2.523271 12 H 8.206659 7.062281 5.861246 4.734131 3.486939 13 H 7.189214 6.248670 4.965388 4.156867 2.762459 14 H 7.351906 6.394205 5.099024 4.253122 2.797683 15 H 6.338155 5.040963 4.049442 2.759193 2.150189 16 H 4.725122 3.855958 2.559359 2.135392 1.097802 17 H 4.811532 3.911246 2.641084 2.149387 1.098958 18 H 4.018623 2.617853 2.072827 1.093786 2.191602 19 H 4.039226 2.649064 2.077652 1.096131 2.180553 20 O 2.425327 1.211690 2.261806 2.672078 4.161570 21 H 1.090468 2.138256 3.286854 4.502090 5.677790 22 H 1.094991 2.150717 2.632348 4.004540 4.829149 23 H 1.095013 2.150510 2.634171 4.005918 4.843574 6 7 8 9 10 6 C 0.000000 7 C 1.537264 0.000000 8 H 2.181721 1.096202 0.000000 9 H 2.183528 1.098026 1.770419 0.000000 10 H 2.200872 1.095455 1.766160 1.771803 0.000000 11 C 1.535918 2.526274 2.738680 2.817178 3.494956 12 H 2.184875 2.762140 2.519059 3.159369 3.759063 13 H 2.189053 3.490384 3.749689 3.828466 4.353615 14 H 2.183513 2.801683 3.102136 2.647415 3.829749 15 H 1.101113 2.148571 2.508404 3.071580 2.496796 16 H 2.167373 3.498993 4.328195 3.793832 3.866314 17 H 2.173125 2.800299 3.796540 2.607868 3.193962 18 H 2.902548 2.877914 3.889688 3.135229 2.310805 19 H 2.819871 3.472461 4.305708 4.111344 3.081866 20 O 5.174802 5.410317 6.352244 5.729704 4.716840 21 H 7.034541 7.489457 8.523988 7.603089 6.976509 22 H 6.309825 6.788093 7.875013 6.694109 6.475305 23 H 6.290343 7.071898 8.100390 7.217443 6.790577 11 12 13 14 15 11 C 0.000000 12 H 1.096199 0.000000 13 H 1.096380 1.772556 0.000000 14 H 1.097759 1.770721 1.771702 0.000000 15 H 2.144737 2.494280 2.495360 3.069575 0.000000 16 H 2.686564 3.702809 2.466362 3.042313 2.507013 17 H 2.797317 3.805962 3.148940 2.623797 3.063744 18 H 4.330705 5.055957 4.813349 4.575837 3.194838 19 H 4.196863 4.895794 4.349365 4.783224 2.558976 20 O 6.566866 7.351231 6.765874 6.901451 5.141461 21 H 8.188471 9.136176 8.183971 8.350341 7.145117 22 H 7.274034 8.295900 7.286862 7.236085 6.670283 23 H 7.223815 8.226269 7.022180 7.401206 6.403557 16 17 18 19 20 16 H 0.000000 17 H 1.760319 0.000000 18 H 3.069962 2.508855 0.000000 19 H 2.528669 3.076340 1.765971 0.000000 20 O 4.534279 4.551157 2.596447 2.648651 0.000000 21 H 5.724901 5.795439 4.676622 4.707660 2.579077 22 H 4.877955 4.655869 4.220265 4.585344 3.130559 23 H 4.583936 5.008533 4.568097 4.225623 3.128683 21 22 23 21 H 0.000000 22 H 1.789035 0.000000 23 H 1.788861 1.763929 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675372 -0.792789 0.299642 2 6 0 2.525821 0.127047 -0.043813 3 8 0 1.340985 -0.507770 0.107384 4 6 0 0.162458 0.275017 -0.193219 5 6 0 -1.048321 -0.608950 0.070918 6 6 0 -2.393823 0.040326 -0.309873 7 6 0 -2.700079 1.296215 0.522070 8 1 0 -3.673507 1.717741 0.245639 9 1 0 -2.734844 1.055733 1.592874 10 1 0 -1.950714 2.082612 0.380460 11 6 0 -3.530942 -0.983927 -0.179838 12 1 0 -4.489985 -0.550213 -0.486075 13 1 0 -3.347138 -1.867821 -0.801929 14 1 0 -3.636032 -1.322930 0.858963 15 1 0 -2.333568 0.341201 -1.367367 16 1 0 -0.921726 -1.539242 -0.498028 17 1 0 -1.062446 -0.891672 1.132792 18 1 0 0.173753 1.174790 0.428591 19 1 0 0.209376 0.597212 -1.239877 20 8 0 2.629786 1.278243 -0.407313 21 1 0 4.617768 -0.259071 0.172538 22 1 0 3.582300 -1.143610 1.332728 23 1 0 3.657682 -1.676156 -0.347199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2446803 0.5998393 0.5492193 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6500682625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000027 0.000034 -0.000051 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -425.647668708 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0095 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 -0.000002538 0.000014167 -0.000000497 2 6 0.000002823 0.000001313 0.000003653 3 8 0.000009540 0.000001136 0.000014948 4 6 -0.000004455 0.000008851 -0.000007071 5 6 0.000000589 0.000001333 -0.000008067 6 6 -0.000003936 -0.000003930 0.000000414 7 6 -0.000005341 0.000008390 0.000000452 8 1 0.000003367 -0.000006911 0.000000535 9 1 0.000000852 -0.000004499 -0.000000415 10 1 0.000001161 -0.000002796 -0.000000012 11 6 -0.000001999 0.000004694 -0.000005788 12 1 0.000001512 -0.000001546 -0.000000792 13 1 0.000004209 -0.000000175 -0.000000422 14 1 0.000000424 -0.000000610 -0.000000113 15 1 0.000001155 0.000000462 -0.000003528 16 1 0.000001538 -0.000002512 0.000004073 17 1 -0.000001765 0.000000955 0.000003834 18 1 0.000000220 -0.000003099 -0.000002710 19 1 0.000002424 -0.000006474 0.000001573 20 8 -0.000007749 -0.000003142 0.000000319 21 1 0.000000039 -0.000001774 -0.000000101 22 1 0.000000161 -0.000001448 0.000000289 23 1 -0.000002229 -0.000002386 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014948 RMS 0.000004301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016088 RMS 0.000002938 Search for a local minimum. Step number 11 out of a maximum of 119 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 9 10 11 DE= -2.52D-07 DEPred=-2.32D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.79D-03 DXMaxT set to 1.48D-01 ITU= 0 1 -1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00227 0.00235 0.00236 0.00240 0.00344 Eigenvalues --- 0.00368 0.02189 0.03413 0.03559 0.04519 Eigenvalues --- 0.04735 0.04856 0.04870 0.05143 0.05322 Eigenvalues --- 0.05396 0.05440 0.05480 0.05517 0.07111 Eigenvalues --- 0.07206 0.08417 0.10972 0.12105 0.13240 Eigenvalues --- 0.14966 0.15395 0.15960 0.16008 0.16051 Eigenvalues --- 0.16102 0.16128 0.16282 0.16667 0.16738 Eigenvalues --- 0.17294 0.21505 0.22896 0.24500 0.25664 Eigenvalues --- 0.26476 0.28368 0.28514 0.28843 0.29059 Eigenvalues --- 0.32128 0.34072 0.34486 0.34770 0.34806 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34824 0.34839 0.34879 0.34975 Eigenvalues --- 0.35817 0.41800 0.83505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.12039299D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.16926 -0.25642 0.05127 0.03588 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033820 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85688 0.00000 0.00003 -0.00003 0.00001 2.85689 R2 2.06069 -0.00000 0.00001 -0.00001 -0.00000 2.06069 R3 2.06923 -0.00000 -0.00000 -0.00000 -0.00001 2.06923 R4 2.06927 0.00000 0.00000 0.00001 0.00001 2.06928 R5 2.55616 0.00000 -0.00004 0.00005 0.00002 2.55617 R6 2.28976 0.00001 0.00001 0.00000 0.00001 2.28977 R7 2.73328 -0.00002 -0.00001 -0.00004 -0.00005 2.73323 R8 2.87658 -0.00000 -0.00001 -0.00000 -0.00002 2.87656 R9 2.06696 -0.00000 -0.00000 -0.00001 -0.00001 2.06694 R10 2.07139 0.00000 0.00001 0.00000 0.00001 2.07140 R11 2.91345 -0.00001 -0.00002 -0.00000 -0.00003 2.91343 R12 2.07455 0.00000 0.00001 -0.00000 0.00000 2.07455 R13 2.07673 -0.00000 0.00001 -0.00001 -0.00001 2.07672 R14 2.90501 -0.00000 -0.00001 0.00001 -0.00000 2.90501 R15 2.90246 0.00000 -0.00006 0.00006 -0.00000 2.90246 R16 2.08080 -0.00000 0.00001 -0.00002 -0.00001 2.08079 R17 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R18 2.07497 -0.00000 0.00001 -0.00001 -0.00001 2.07496 R19 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07010 R20 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R21 2.07186 0.00000 0.00000 0.00000 0.00001 2.07186 R22 2.07446 -0.00000 0.00001 -0.00001 -0.00000 2.07446 A1 1.91013 0.00000 0.00007 -0.00005 0.00001 1.91015 A2 1.92266 0.00000 -0.00000 0.00004 0.00003 1.92269 A3 1.92235 -0.00000 -0.00002 -0.00002 -0.00003 1.92231 A4 1.91796 0.00000 -0.00000 0.00003 0.00003 1.91799 A5 1.91766 -0.00000 -0.00002 -0.00002 -0.00004 1.91762 A6 1.87285 0.00000 -0.00003 0.00003 -0.00000 1.87285 A7 1.93382 -0.00000 -0.00004 0.00003 -0.00001 1.93381 A8 2.19072 -0.00000 0.00003 -0.00005 -0.00002 2.19070 A9 2.15864 0.00000 0.00001 0.00002 0.00003 2.15867 A10 2.02249 -0.00000 0.00007 -0.00008 -0.00000 2.02249 A11 1.87314 -0.00001 0.00001 -0.00005 -0.00004 1.87309 A12 1.89509 0.00000 0.00002 -0.00003 -0.00002 1.89508 A13 1.89933 0.00000 -0.00001 0.00002 0.00001 1.89934 A14 1.96847 0.00000 0.00005 -0.00001 0.00004 1.96851 A15 1.95027 -0.00000 -0.00006 0.00003 -0.00002 1.95024 A16 1.87611 0.00000 -0.00002 0.00005 0.00003 1.87614 A17 1.98969 -0.00000 0.00000 -0.00000 -0.00000 1.98969 A18 1.88646 0.00000 -0.00003 0.00005 0.00002 1.88648 A19 1.90423 0.00000 0.00005 -0.00003 0.00002 1.90425 A20 1.90658 -0.00000 0.00001 -0.00006 -0.00005 1.90653 A21 1.91323 -0.00000 0.00004 -0.00006 -0.00002 1.91321 A22 1.85901 0.00000 -0.00007 0.00010 0.00003 1.85905 A23 1.96519 0.00000 -0.00003 0.00004 0.00002 1.96521 A24 1.92236 -0.00000 0.00004 -0.00007 -0.00003 1.92233 A25 1.88023 -0.00000 0.00000 -0.00001 -0.00001 1.88022 A26 1.92996 -0.00000 0.00002 -0.00004 -0.00002 1.92995 A27 1.88327 0.00000 0.00000 0.00002 0.00002 1.88329 A28 1.87973 0.00000 -0.00004 0.00006 0.00002 1.87975 A29 1.93327 -0.00001 0.00002 -0.00007 -0.00005 1.93321 A30 1.93387 -0.00000 0.00000 -0.00003 -0.00003 1.93384 A31 1.96085 0.00000 0.00002 -0.00000 0.00002 1.96086 A32 1.87761 0.00000 -0.00003 0.00005 0.00002 1.87763 A33 1.87424 0.00000 -0.00002 0.00004 0.00002 1.87426 A34 1.88068 0.00000 0.00000 0.00002 0.00002 1.88070 A35 1.93930 -0.00000 -0.00000 0.00000 0.00000 1.93930 A36 1.94493 0.00000 0.00000 0.00003 0.00003 1.94496 A37 1.93577 0.00000 0.00006 -0.00005 0.00001 1.93578 A38 1.88297 -0.00000 -0.00000 -0.00002 -0.00002 1.88295 A39 1.87841 -0.00000 -0.00003 0.00002 -0.00000 1.87841 A40 1.87970 -0.00000 -0.00002 0.00001 -0.00001 1.87969 D1 -3.13942 -0.00000 0.00010 0.00044 0.00054 -3.13888 D2 0.00275 -0.00000 0.00014 0.00046 0.00060 0.00334 D3 -1.02884 0.00000 0.00014 0.00047 0.00060 -1.02823 D4 2.11333 0.00000 0.00018 0.00048 0.00066 2.11399 D5 1.03375 0.00000 0.00009 0.00051 0.00060 1.03435 D6 -2.10727 0.00000 0.00013 0.00053 0.00066 -2.10661 D7 3.14132 -0.00000 0.00001 0.00002 0.00003 3.14135 D8 -0.00083 -0.00000 -0.00003 0.00000 -0.00003 -0.00086 D9 -3.11892 -0.00000 0.00019 0.00026 0.00045 -3.11847 D10 -0.98618 0.00000 0.00027 0.00019 0.00046 -0.98572 D11 1.05097 0.00000 0.00025 0.00024 0.00050 1.05147 D12 -3.06048 -0.00000 0.00014 -0.00023 -0.00009 -3.06057 D13 -0.93714 -0.00000 0.00013 -0.00027 -0.00014 -0.93728 D14 1.07766 0.00000 0.00005 -0.00013 -0.00008 1.07758 D15 1.13632 0.00000 0.00008 -0.00014 -0.00007 1.13625 D16 -3.02353 -0.00000 0.00007 -0.00018 -0.00012 -3.02364 D17 -1.00872 0.00000 -0.00001 -0.00005 -0.00006 -1.00878 D18 -0.97960 -0.00000 0.00010 -0.00022 -0.00012 -0.97971 D19 1.14374 -0.00000 0.00009 -0.00026 -0.00017 1.14358 D20 -3.12464 0.00000 0.00002 -0.00013 -0.00011 -3.12475 D21 -1.10561 -0.00000 -0.00018 0.00009 -0.00009 -1.10570 D22 3.01458 0.00000 -0.00022 0.00016 -0.00006 3.01452 D23 0.96886 0.00000 -0.00020 0.00013 -0.00006 0.96880 D24 3.06540 -0.00000 -0.00015 0.00007 -0.00008 3.06532 D25 0.90239 0.00000 -0.00018 0.00014 -0.00005 0.90235 D26 -1.14332 -0.00000 -0.00016 0.00011 -0.00005 -1.14337 D27 1.03451 -0.00000 -0.00009 0.00001 -0.00008 1.03443 D28 -1.12849 0.00000 -0.00013 0.00008 -0.00005 -1.12853 D29 3.10898 0.00000 -0.00011 0.00006 -0.00005 3.10893 D30 -3.11565 0.00000 -0.00008 0.00008 -0.00001 -3.11566 D31 -1.03321 0.00000 -0.00010 0.00007 -0.00003 -1.03324 D32 1.07149 0.00000 -0.00008 0.00007 -0.00001 1.07147 D33 -0.95686 -0.00000 -0.00004 -0.00001 -0.00005 -0.95691 D34 1.12558 -0.00000 -0.00006 -0.00002 -0.00008 1.12550 D35 -3.05291 -0.00000 -0.00004 -0.00002 -0.00005 -3.05296 D36 1.09485 0.00000 -0.00007 0.00005 -0.00002 1.09483 D37 -3.10590 -0.00000 -0.00009 0.00004 -0.00005 -3.10595 D38 -1.00120 0.00000 -0.00007 0.00004 -0.00002 -1.00123 D39 -3.10139 0.00000 0.00002 0.00000 0.00002 -3.10137 D40 -1.00085 0.00000 0.00001 0.00000 0.00001 -1.00084 D41 1.09315 0.00000 0.00002 0.00000 0.00002 1.09317 D42 0.99852 0.00000 0.00001 0.00002 0.00003 0.99855 D43 3.09906 -0.00000 0.00000 0.00002 0.00003 3.09908 D44 -1.09012 0.00000 0.00001 0.00002 0.00003 -1.09009 D45 -1.05536 -0.00000 0.00002 -0.00002 0.00000 -1.05536 D46 1.04518 -0.00000 0.00001 -0.00001 -0.00000 1.04517 D47 3.13918 -0.00000 0.00002 -0.00001 0.00000 3.13919 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001813 0.001800 NO RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-5.875202D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202052 -0.079645 0.155848 2 6 0 0.010655 -0.025831 1.654519 3 8 0 1.204179 0.000994 2.290517 4 6 0 1.148840 0.053571 3.734863 5 6 0 2.583127 0.110021 4.241578 6 6 0 2.708219 0.056630 5.777285 7 6 0 2.055309 1.266249 6.465548 8 1 0 2.184444 1.211269 7.552730 9 1 0 2.513934 2.203646 6.124076 10 1 0 0.979919 1.328502 6.266359 11 6 0 4.184451 -0.063919 6.183793 12 1 0 4.289067 -0.144176 7.272034 13 1 0 4.652970 -0.947439 5.734418 14 1 0 4.753424 0.816995 5.859249 15 1 0 2.190148 -0.850812 6.124550 16 1 0 3.132520 -0.733901 3.804385 17 1 0 3.062330 1.024032 3.863887 18 1 0 0.560751 0.927462 4.029511 19 1 0 0.623490 -0.835954 4.101294 20 8 0 -1.056762 -0.008984 2.227707 21 1 0 -0.771998 -0.097691 -0.334071 22 1 0 0.773543 0.790690 -0.183142 23 1 0 0.773739 -0.972088 -0.119439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511801 0.000000 3 O 2.359571 1.352669 0.000000 4 C 3.704524 2.372678 1.446361 0.000000 5 C 4.732724 3.650882 2.391656 1.522211 0.000000 6 C 6.156297 4.927560 3.797734 2.569662 1.541718 7 C 6.712548 5.384801 4.444792 3.122326 2.561542 8 H 7.765964 6.406611 5.487856 4.121753 3.512182 9 H 6.795437 5.586942 4.611216 3.492084 2.816355 10 H 6.318726 4.903342 4.197605 2.839447 2.855646 11 C 7.224671 6.159249 4.903450 3.902050 2.523231 12 H 8.206580 7.062244 5.861153 4.734101 3.486906 13 H 7.189171 6.248682 4.965293 4.156822 2.762434 14 H 7.351717 6.394057 5.098906 4.253100 2.797653 15 H 6.338188 5.041028 4.049385 2.759137 2.150167 16 H 4.725200 3.856076 2.559367 2.135399 1.097804 17 H 4.811325 3.911041 2.640990 2.149392 1.098955 18 H 4.018482 2.617625 2.072787 1.093779 2.191617 19 H 4.039326 2.649259 2.077641 1.096138 2.180534 20 O 2.425326 1.211696 2.261835 2.672098 4.161565 21 H 1.090468 2.138271 3.286865 4.502080 5.677726 22 H 1.094988 2.150744 2.632121 4.004367 4.828670 23 H 1.095017 2.150494 2.634398 4.006035 4.843894 6 7 8 9 10 6 C 0.000000 7 C 1.537263 0.000000 8 H 2.181682 1.096204 0.000000 9 H 2.183503 1.098023 1.770431 0.000000 10 H 2.200881 1.095452 1.766175 1.771814 0.000000 11 C 1.535917 2.526258 2.738634 2.817098 3.494951 12 H 2.184875 2.762136 2.519019 3.159299 3.759072 13 H 2.189075 3.490388 3.749653 3.828399 4.353639 14 H 2.183515 2.801652 3.102094 2.647310 3.829716 15 H 1.101109 2.148583 2.508367 3.071571 2.496833 16 H 2.167327 3.498967 4.328120 3.793784 3.866331 17 H 2.173097 2.800250 3.796485 2.607812 3.193902 18 H 2.902530 2.877977 3.889729 3.135406 2.310849 19 H 2.819885 3.472616 4.305823 4.111520 3.082113 20 O 5.174832 5.410221 6.352188 5.729511 4.716741 21 H 7.034515 7.489247 8.523823 7.602708 6.976311 22 H 6.309398 6.787795 7.874722 6.693759 6.475176 23 H 6.290614 7.072102 8.100574 7.217690 6.790702 11 12 13 14 15 11 C 0.000000 12 H 1.096200 0.000000 13 H 1.096383 1.772546 0.000000 14 H 1.097757 1.770718 1.771695 0.000000 15 H 2.144750 2.494296 2.495402 3.069585 0.000000 16 H 2.686451 3.702697 2.466251 3.042216 2.506970 17 H 2.797276 3.805924 3.148923 2.623763 3.063713 18 H 4.330700 5.055957 4.813337 4.575877 3.194743 19 H 4.196818 4.895774 4.349280 4.783201 2.558947 20 O 6.566882 7.351285 6.766000 6.901347 5.141642 21 H 8.188411 9.136158 8.184065 8.350099 7.145299 22 H 7.273411 8.295332 7.286190 7.235374 6.669954 23 H 7.224158 8.226593 7.022583 7.401582 6.403774 16 17 18 19 20 16 H 0.000000 17 H 1.760339 0.000000 18 H 3.069984 2.508915 0.000000 19 H 2.528597 3.076338 1.765992 0.000000 20 O 4.534478 4.550948 2.596108 2.649047 0.000000 21 H 5.725106 5.795101 4.676325 4.707959 2.579083 22 H 4.877450 4.655260 4.220241 4.585289 3.130765 23 H 4.584427 5.008895 4.568089 4.225599 3.128482 21 22 23 21 H 0.000000 22 H 1.789049 0.000000 23 H 1.788838 1.763928 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675304 -0.792815 0.299736 2 6 0 2.525786 0.127063 -0.043738 3 8 0 1.340939 -0.507829 0.107135 4 6 0 0.162465 0.274954 -0.193549 5 6 0 -1.048304 -0.608933 0.070850 6 6 0 -2.393819 0.040336 -0.309852 7 6 0 -2.700008 1.296269 0.522047 8 1 0 -3.673462 1.717743 0.245623 9 1 0 -2.734720 1.055807 1.592854 10 1 0 -1.950657 2.082661 0.380359 11 6 0 -3.530913 -0.983917 -0.179614 12 1 0 -4.489991 -0.550242 -0.485799 13 1 0 -3.347188 -1.867879 -0.801636 14 1 0 -3.635906 -1.322827 0.859226 15 1 0 -2.333652 0.341130 -1.367371 16 1 0 -0.921853 -1.539288 -0.498029 17 1 0 -1.062330 -0.891526 1.132757 18 1 0 0.173870 1.174845 0.428077 19 1 0 0.209307 0.596906 -1.240293 20 8 0 2.629809 1.278320 -0.407050 21 1 0 4.617693 -0.258894 0.173431 22 1 0 3.581764 -1.144347 1.332535 23 1 0 3.658076 -1.675753 -0.347710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2446042 0.5998550 0.5492272 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6520085390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000003 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -425.647668717 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0095 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 -0.000000993 0.000013437 0.000000358 2 6 -0.000002600 -0.000001701 -0.000001944 3 8 -0.000006287 -0.000000144 -0.000003172 4 6 0.000000466 0.000005689 -0.000002013 5 6 0.000001969 -0.000001158 -0.000000010 6 6 0.000000337 -0.000002693 -0.000000620 7 6 -0.000000308 0.000001035 0.000002861 8 1 0.000000335 -0.000002206 0.000000230 9 1 -0.000000685 -0.000001626 0.000000767 10 1 0.000000320 -0.000002371 -0.000000024 11 6 0.000000924 0.000000691 0.000000474 12 1 0.000001667 -0.000000685 -0.000000392 13 1 0.000000993 0.000000558 -0.000001168 14 1 -0.000000250 0.000000787 -0.000000675 15 1 0.000001149 -0.000000974 -0.000000101 16 1 -0.000000195 0.000001114 -0.000000890 17 1 -0.000002029 0.000000998 -0.000000017 18 1 -0.000000168 -0.000001868 0.000003438 19 1 0.000001223 -0.000002068 0.000001078 20 8 0.000006866 -0.000002271 0.000000108 21 1 -0.000000908 -0.000001368 0.000001121 22 1 0.000000106 -0.000001344 0.000000641 23 1 -0.000001930 -0.000001829 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013437 RMS 0.000002479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006578 RMS 0.000001467 Search for a local minimum. Step number 12 out of a maximum of 119 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 9 10 11 12 DE= -9.41D-09 DEPred=-5.88D-09 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.76D-03 DXMaxT set to 1.48D-01 ITU= 0 0 1 -1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00098 0.00232 0.00239 0.00241 0.00348 Eigenvalues --- 0.00360 0.02189 0.03407 0.03567 0.04495 Eigenvalues --- 0.04708 0.04859 0.04904 0.05186 0.05325 Eigenvalues --- 0.05397 0.05441 0.05486 0.05783 0.06807 Eigenvalues --- 0.07135 0.08656 0.11003 0.12086 0.13323 Eigenvalues --- 0.14968 0.15578 0.15968 0.16023 0.16072 Eigenvalues --- 0.16095 0.16164 0.16446 0.16740 0.17150 Eigenvalues --- 0.17292 0.22568 0.22909 0.24515 0.26332 Eigenvalues --- 0.26671 0.28363 0.28525 0.28892 0.29088 Eigenvalues --- 0.33697 0.34478 0.34643 0.34745 0.34804 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34819 0.34823 0.34880 0.34997 0.35645 Eigenvalues --- 0.38621 0.42001 0.85477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.15105827D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.62849 -1.56702 -0.05030 -0.01117 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051191 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85689 -0.00000 0.00003 -0.00003 0.00001 2.85690 R2 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R3 2.06923 -0.00000 -0.00001 -0.00000 -0.00001 2.06922 R4 2.06928 0.00000 0.00001 0.00000 0.00001 2.06930 R5 2.55617 -0.00000 0.00002 -0.00002 -0.00001 2.55617 R6 2.28977 -0.00001 0.00002 -0.00002 -0.00000 2.28977 R7 2.73323 0.00000 -0.00008 0.00006 -0.00002 2.73321 R8 2.87656 0.00000 -0.00004 0.00003 -0.00001 2.87655 R9 2.06694 -0.00000 -0.00002 0.00001 -0.00001 2.06693 R10 2.07140 0.00000 0.00002 -0.00001 0.00002 2.07142 R11 2.91343 0.00000 -0.00005 0.00004 -0.00001 2.91342 R12 2.07455 -0.00000 0.00001 -0.00001 0.00000 2.07455 R13 2.07672 -0.00000 -0.00001 0.00000 -0.00001 2.07672 R14 2.90501 0.00000 -0.00002 0.00003 0.00000 2.90501 R15 2.90246 0.00000 0.00001 -0.00001 -0.00001 2.90245 R16 2.08079 0.00000 -0.00001 0.00001 -0.00000 2.08079 R17 2.07152 -0.00000 0.00000 -0.00000 0.00000 2.07153 R18 2.07496 -0.00000 -0.00001 0.00000 -0.00001 2.07496 R19 2.07010 -0.00000 -0.00001 0.00000 -0.00001 2.07010 R20 2.07152 0.00000 0.00000 0.00000 0.00000 2.07152 R21 2.07186 -0.00000 0.00001 -0.00001 0.00000 2.07187 R22 2.07446 0.00000 -0.00000 0.00000 -0.00000 2.07446 A1 1.91015 -0.00000 0.00005 -0.00003 0.00001 1.91016 A2 1.92269 0.00000 0.00006 0.00001 0.00006 1.92275 A3 1.92231 -0.00000 -0.00005 -0.00001 -0.00006 1.92225 A4 1.91799 0.00000 0.00004 0.00002 0.00006 1.91805 A5 1.91762 -0.00000 -0.00007 0.00001 -0.00007 1.91755 A6 1.87285 0.00000 -0.00002 0.00001 -0.00000 1.87285 A7 1.93381 0.00000 -0.00002 0.00003 0.00000 1.93382 A8 2.19070 0.00000 -0.00003 0.00003 0.00000 2.19070 A9 2.15867 -0.00000 0.00005 -0.00005 -0.00000 2.15866 A10 2.02249 0.00000 0.00002 -0.00000 0.00002 2.02250 A11 1.87309 0.00000 -0.00009 0.00008 -0.00000 1.87309 A12 1.89508 0.00000 -0.00001 0.00004 0.00003 1.89510 A13 1.89934 -0.00000 0.00003 -0.00002 0.00000 1.89934 A14 1.96851 -0.00000 0.00007 -0.00005 0.00003 1.96853 A15 1.95024 -0.00000 -0.00005 -0.00001 -0.00006 1.95018 A16 1.87614 0.00000 0.00004 -0.00003 0.00001 1.87615 A17 1.98969 -0.00000 0.00005 -0.00005 0.00000 1.98969 A18 1.88648 0.00000 0.00003 -0.00003 0.00001 1.88649 A19 1.90425 -0.00000 0.00002 -0.00002 0.00000 1.90425 A20 1.90653 0.00000 -0.00013 0.00010 -0.00003 1.90650 A21 1.91321 0.00000 -0.00002 0.00001 -0.00001 1.91321 A22 1.85905 0.00000 0.00004 -0.00002 0.00002 1.85907 A23 1.96521 -0.00000 0.00007 -0.00007 0.00000 1.96521 A24 1.92233 0.00000 -0.00007 0.00006 -0.00001 1.92232 A25 1.88022 0.00000 -0.00002 0.00003 0.00000 1.88023 A26 1.92995 -0.00000 -0.00004 0.00002 -0.00002 1.92993 A27 1.88329 0.00000 0.00003 -0.00002 0.00001 1.88331 A28 1.87975 -0.00000 0.00003 -0.00002 0.00001 1.87976 A29 1.93321 0.00000 -0.00012 0.00009 -0.00004 1.93318 A30 1.93384 -0.00000 -0.00004 0.00001 -0.00003 1.93381 A31 1.96086 -0.00000 0.00005 -0.00004 0.00001 1.96087 A32 1.87763 0.00000 0.00003 -0.00002 0.00002 1.87765 A33 1.87426 0.00000 0.00004 -0.00002 0.00002 1.87429 A34 1.88070 0.00000 0.00004 -0.00002 0.00002 1.88072 A35 1.93930 0.00000 0.00001 0.00000 0.00001 1.93931 A36 1.94496 -0.00000 0.00006 -0.00004 0.00002 1.94498 A37 1.93578 -0.00000 0.00001 -0.00001 0.00000 1.93578 A38 1.88295 -0.00000 -0.00004 0.00003 -0.00002 1.88294 A39 1.87841 -0.00000 -0.00001 0.00001 -0.00001 1.87840 A40 1.87969 0.00000 -0.00003 0.00001 -0.00001 1.87968 D1 -3.13888 -0.00000 0.00088 0.00013 0.00100 -3.13788 D2 0.00334 -0.00000 0.00100 0.00010 0.00110 0.00444 D3 -1.02823 0.00000 0.00099 0.00013 0.00112 -1.02711 D4 2.11399 0.00000 0.00112 0.00010 0.00122 2.11521 D5 1.03435 0.00000 0.00097 0.00014 0.00112 1.03547 D6 -2.10661 0.00000 0.00110 0.00011 0.00121 -2.10539 D7 3.14135 -0.00000 0.00002 0.00007 0.00009 3.14144 D8 -0.00086 0.00000 -0.00011 0.00010 -0.00001 -0.00086 D9 -3.11847 0.00000 0.00069 -0.00018 0.00051 -3.11796 D10 -0.98572 0.00000 0.00073 -0.00017 0.00056 -0.98516 D11 1.05147 0.00000 0.00078 -0.00020 0.00058 1.05205 D12 -3.06057 0.00000 -0.00009 0.00007 -0.00003 -3.06060 D13 -0.93728 0.00000 -0.00019 0.00014 -0.00005 -0.93734 D14 1.07758 0.00000 -0.00012 0.00010 -0.00002 1.07756 D15 1.13625 -0.00000 -0.00006 -0.00001 -0.00007 1.13618 D16 -3.02364 -0.00000 -0.00016 0.00006 -0.00010 -3.02374 D17 -1.00878 -0.00000 -0.00009 0.00002 -0.00007 -1.00885 D18 -0.97971 0.00000 -0.00014 0.00008 -0.00006 -0.97977 D19 1.14358 0.00000 -0.00024 0.00016 -0.00008 1.14349 D20 -3.12475 0.00000 -0.00016 0.00011 -0.00005 -3.12480 D21 -1.10570 0.00000 -0.00019 0.00012 -0.00007 -1.10577 D22 3.01452 0.00000 -0.00015 0.00011 -0.00004 3.01448 D23 0.96880 0.00000 -0.00013 0.00008 -0.00005 0.96875 D24 3.06532 0.00000 -0.00018 0.00012 -0.00006 3.06525 D25 0.90235 0.00000 -0.00013 0.00010 -0.00003 0.90232 D26 -1.14337 0.00000 -0.00012 0.00008 -0.00004 -1.14341 D27 1.03443 -0.00000 -0.00015 0.00008 -0.00007 1.03436 D28 -1.12853 -0.00000 -0.00010 0.00006 -0.00004 -1.12857 D29 3.10893 -0.00000 -0.00008 0.00003 -0.00005 3.10888 D30 -3.11566 -0.00000 0.00006 -0.00010 -0.00004 -3.11569 D31 -1.03324 -0.00000 0.00000 -0.00006 -0.00005 -1.03330 D32 1.07147 -0.00000 0.00006 -0.00011 -0.00004 1.07143 D33 -0.95691 0.00000 -0.00000 -0.00006 -0.00006 -0.95697 D34 1.12550 0.00000 -0.00007 -0.00001 -0.00008 1.12542 D35 -3.05296 -0.00000 -0.00001 -0.00006 -0.00007 -3.05303 D36 1.09483 -0.00000 0.00003 -0.00008 -0.00005 1.09477 D37 -3.10595 0.00000 -0.00003 -0.00004 -0.00007 -3.10602 D38 -1.00123 -0.00000 0.00003 -0.00009 -0.00006 -1.00129 D39 -3.10137 -0.00000 0.00007 -0.00010 -0.00002 -3.10140 D40 -1.00084 -0.00000 0.00006 -0.00009 -0.00003 -1.00087 D41 1.09317 -0.00000 0.00007 -0.00010 -0.00002 1.09315 D42 0.99855 0.00000 0.00005 -0.00006 -0.00001 0.99854 D43 3.09908 0.00000 0.00004 -0.00005 -0.00001 3.09908 D44 -1.09009 -0.00000 0.00006 -0.00006 -0.00001 -1.09010 D45 -1.05536 0.00000 0.00002 -0.00004 -0.00002 -1.05538 D46 1.04517 0.00000 0.00001 -0.00003 -0.00002 1.04515 D47 3.13919 0.00000 0.00002 -0.00004 -0.00002 3.13917 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002710 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-5.683779D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202064 -0.079578 0.155852 2 6 0 0.010655 -0.025650 1.654521 3 8 0 1.204170 0.000765 2.290546 4 6 0 1.148839 0.053291 3.734883 5 6 0 2.583118 0.110005 4.241577 6 6 0 2.708243 0.056633 5.777279 7 6 0 2.055206 1.266177 6.465558 8 1 0 2.184356 1.211158 7.552737 9 1 0 2.513771 2.203606 6.124103 10 1 0 0.979815 1.328336 6.266358 11 6 0 4.184499 -0.063698 6.183748 12 1 0 4.289167 -0.143917 7.271988 13 1 0 4.653150 -0.947158 5.734389 14 1 0 4.753341 0.817289 5.859169 15 1 0 2.190304 -0.850878 6.124558 16 1 0 3.132663 -0.733827 3.804399 17 1 0 3.062145 1.024106 3.863889 18 1 0 0.560553 0.927024 4.029590 19 1 0 0.623725 -0.836388 4.101306 20 8 0 -1.056767 -0.008496 2.227689 21 1 0 -0.771975 -0.096257 -0.334137 22 1 0 0.774849 0.789925 -0.183069 23 1 0 0.772464 -0.972852 -0.119436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511805 0.000000 3 O 2.359574 1.352666 0.000000 4 C 3.704524 2.372678 1.446350 0.000000 5 C 4.732706 3.650867 2.391642 1.522207 0.000000 6 C 6.156292 4.927564 3.797718 2.569657 1.541716 7 C 6.712495 5.384709 4.444801 3.122368 2.561546 8 H 7.765912 6.406530 5.487847 4.121766 3.512169 9 H 6.795362 5.586801 4.611260 3.492172 2.816359 10 H 6.318656 4.903223 4.197602 2.839485 2.855635 11 C 7.224650 6.159247 4.903421 3.902032 2.523216 12 H 8.206579 7.062266 5.861135 4.734096 3.486900 13 H 7.189224 6.248782 4.965287 4.156817 2.762448 14 H 7.351620 6.393957 5.098862 4.253084 2.797628 15 H 6.338253 5.041141 4.049371 2.759115 2.150167 16 H 4.725289 3.856219 2.559387 2.135403 1.097805 17 H 4.811208 3.910868 2.640967 2.149387 1.098952 18 H 4.018408 2.617428 2.072793 1.093773 2.191626 19 H 4.039452 2.649512 2.077641 1.096147 2.180495 20 O 2.425329 1.211696 2.261830 2.672105 4.161556 21 H 1.090468 2.138283 3.286871 4.502090 5.677706 22 H 1.094982 2.150788 2.631703 4.004103 4.828003 23 H 1.095025 2.150458 2.634827 4.006296 4.844531 6 7 8 9 10 6 C 0.000000 7 C 1.537265 0.000000 8 H 2.181659 1.096204 0.000000 9 H 2.183484 1.098020 1.770441 0.000000 10 H 2.200884 1.095449 1.766187 1.771822 0.000000 11 C 1.535913 2.526237 2.738605 2.817012 3.494936 12 H 2.184879 2.762115 2.518983 3.159198 3.759073 13 H 2.189087 3.490383 3.749621 3.828333 4.353648 14 H 2.183513 2.801632 3.102094 2.647213 3.829682 15 H 1.101107 2.148593 2.508330 3.071563 2.496871 16 H 2.167306 3.498957 4.328081 3.793753 3.866330 17 H 2.173088 2.800216 3.796458 2.607777 3.193824 18 H 2.902511 2.878012 3.889734 3.135556 2.310837 19 H 2.819856 3.472694 4.305854 4.111635 3.082252 20 O 5.174856 5.410055 6.352051 5.729239 4.716528 21 H 7.034536 7.488994 8.523614 7.602260 6.976014 22 H 6.308841 6.787516 7.874441 6.693486 6.475107 23 H 6.291131 7.072540 8.100961 7.218297 6.790938 11 12 13 14 15 11 C 0.000000 12 H 1.096201 0.000000 13 H 1.096385 1.772538 0.000000 14 H 1.097757 1.770715 1.771689 0.000000 15 H 2.144753 2.494316 2.495418 3.069587 0.000000 16 H 2.686397 3.702657 2.466223 3.042143 2.506965 17 H 2.797274 3.805916 3.148960 2.623749 3.063706 18 H 4.330693 5.055949 4.813341 4.575901 3.194669 19 H 4.196751 4.895733 4.349195 4.783143 2.558892 20 O 6.566910 7.351347 6.766180 6.901226 5.141854 21 H 8.188438 9.136223 8.184316 8.349893 7.145578 22 H 7.272602 8.294598 7.285258 7.234485 6.669475 23 H 7.224865 8.227240 7.023365 7.402412 6.404109 16 17 18 19 20 16 H 0.000000 17 H 1.760353 0.000000 18 H 3.069997 2.508952 0.000000 19 H 2.528526 3.076312 1.765999 0.000000 20 O 4.534693 4.550698 2.595721 2.649509 0.000000 21 H 5.725397 5.794749 4.675986 4.708389 2.579101 22 H 4.876577 4.654507 4.220333 4.585150 3.131142 23 H 4.585211 5.009727 4.568243 4.225567 3.128110 21 22 23 21 H 0.000000 22 H 1.789080 0.000000 23 H 1.788801 1.763927 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675289 -0.792831 0.299746 2 6 0 2.525772 0.127090 -0.043634 3 8 0 1.340935 -0.507899 0.106877 4 6 0 0.162469 0.274856 -0.193858 5 6 0 -1.048300 -0.608936 0.070835 6 6 0 -2.393831 0.040310 -0.309843 7 6 0 -2.699939 1.296354 0.521922 8 1 0 -3.673395 1.717802 0.245466 9 1 0 -2.734621 1.055991 1.592749 10 1 0 -1.950568 2.082702 0.380115 11 6 0 -3.530927 -0.983902 -0.179338 12 1 0 -4.490036 -0.550259 -0.485475 13 1 0 -3.347306 -1.867962 -0.801255 14 1 0 -3.635812 -1.322669 0.859559 15 1 0 -2.333754 0.340951 -1.367407 16 1 0 -0.921966 -1.539393 -0.497904 17 1 0 -1.062227 -0.891325 1.132794 18 1 0 0.173960 1.174901 0.427533 19 1 0 0.209187 0.596534 -1.240701 20 8 0 2.629795 1.278428 -0.406687 21 1 0 4.617631 -0.258528 0.174722 22 1 0 3.581055 -1.145606 1.332052 23 1 0 3.658811 -1.675017 -0.348756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2445851 0.5998653 0.5492267 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6528003624 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -425.647668725 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0095 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 0.000000756 0.000011441 0.000001145 2 6 -0.000004841 -0.000003558 -0.000003629 3 8 -0.000004001 0.000002453 -0.000007886 4 6 0.000001176 -0.000004896 0.000004153 5 6 0.000003356 -0.000001830 0.000002713 6 6 0.000000680 0.000000564 -0.000001302 7 6 0.000003647 -0.000005624 0.000002647 8 1 -0.000001703 0.000001007 0.000000124 9 1 -0.000002067 0.000000891 0.000001791 10 1 -0.000001244 -0.000001451 0.000000445 11 6 0.000005986 -0.000002686 0.000002956 12 1 0.000000641 -0.000000049 -0.000000796 13 1 -0.000001023 0.000001080 -0.000001856 14 1 -0.000000859 0.000001464 -0.000000795 15 1 0.000000718 -0.000001718 0.000000801 16 1 -0.000000607 0.000003270 -0.000003655 17 1 -0.000000337 0.000001395 -0.000001587 18 1 -0.000000472 0.000000619 0.000002927 19 1 -0.000001240 0.000001964 -0.000001828 20 8 0.000005092 -0.000001627 -0.000000047 21 1 -0.000001675 -0.000000788 0.000002273 22 1 -0.000000265 -0.000000924 0.000001036 23 1 -0.000001717 -0.000000998 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011441 RMS 0.000002843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008467 RMS 0.000001962 Search for a local minimum. Step number 13 out of a maximum of 119 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 9 10 11 12 13 DE= -8.28D-09 DEPred=-5.68D-09 R= 1.46D+00 Trust test= 1.46D+00 RLast= 2.96D-03 DXMaxT set to 1.48D-01 ITU= 0 0 0 1 -1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00044 0.00233 0.00240 0.00242 0.00353 Eigenvalues --- 0.00407 0.02189 0.03396 0.03627 0.04524 Eigenvalues --- 0.04713 0.04868 0.04920 0.05237 0.05346 Eigenvalues --- 0.05402 0.05441 0.05515 0.05767 0.06631 Eigenvalues --- 0.07132 0.08732 0.11045 0.12127 0.13507 Eigenvalues --- 0.15003 0.15534 0.16018 0.16035 0.16066 Eigenvalues --- 0.16115 0.16238 0.16494 0.16759 0.17306 Eigenvalues --- 0.18325 0.22944 0.23017 0.24521 0.26333 Eigenvalues --- 0.26798 0.28367 0.28554 0.28933 0.29381 Eigenvalues --- 0.33979 0.34580 0.34638 0.34751 0.34806 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34819 0.34835 0.34967 0.35090 0.35783 Eigenvalues --- 0.39859 0.45316 0.84532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.23090927D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55668 -1.55668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072993 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85690 -0.00000 0.00001 -0.00001 -0.00000 2.85689 R2 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06068 R3 2.06922 -0.00000 -0.00002 -0.00000 -0.00002 2.06919 R4 2.06930 0.00000 0.00002 -0.00000 0.00002 2.06932 R5 2.55617 -0.00000 -0.00001 0.00001 -0.00000 2.55617 R6 2.28977 -0.00001 -0.00000 0.00000 -0.00000 2.28977 R7 2.73321 0.00001 -0.00003 0.00002 -0.00002 2.73319 R8 2.87655 0.00000 -0.00001 0.00001 0.00000 2.87656 R9 2.06693 0.00000 -0.00002 0.00001 -0.00001 2.06692 R10 2.07142 -0.00000 0.00003 -0.00001 0.00001 2.07143 R11 2.91342 0.00001 -0.00001 0.00001 -0.00000 2.91342 R12 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 R13 2.07672 0.00000 -0.00001 0.00001 -0.00000 2.07672 R14 2.90501 0.00000 0.00001 0.00000 0.00001 2.90502 R15 2.90245 0.00000 -0.00001 0.00001 0.00000 2.90246 R16 2.08079 0.00000 -0.00001 0.00000 -0.00000 2.08079 R17 2.07153 -0.00000 0.00000 -0.00000 -0.00000 2.07152 R18 2.07496 0.00000 -0.00001 0.00000 -0.00000 2.07495 R19 2.07010 0.00000 -0.00001 0.00001 -0.00000 2.07010 R20 2.07152 -0.00000 0.00000 -0.00000 0.00000 2.07152 R21 2.07187 -0.00000 0.00001 -0.00000 0.00000 2.07187 R22 2.07446 0.00000 -0.00000 0.00000 0.00000 2.07446 A1 1.91016 -0.00000 0.00002 -0.00002 -0.00000 1.91016 A2 1.92275 0.00000 0.00010 0.00001 0.00010 1.92286 A3 1.92225 -0.00000 -0.00010 -0.00000 -0.00010 1.92215 A4 1.91805 0.00000 0.00009 0.00001 0.00010 1.91815 A5 1.91755 0.00000 -0.00011 0.00000 -0.00010 1.91744 A6 1.87285 0.00000 -0.00000 0.00001 0.00000 1.87285 A7 1.93382 0.00000 0.00001 -0.00001 0.00000 1.93382 A8 2.19070 0.00000 0.00000 -0.00000 -0.00000 2.19070 A9 2.15866 -0.00000 -0.00001 0.00001 0.00000 2.15867 A10 2.02250 -0.00000 0.00003 -0.00002 0.00001 2.02251 A11 1.87309 0.00001 -0.00000 0.00001 0.00000 1.87310 A12 1.89510 -0.00000 0.00004 -0.00003 0.00001 1.89512 A13 1.89934 -0.00000 0.00001 -0.00001 -0.00000 1.89934 A14 1.96853 -0.00000 0.00004 -0.00002 0.00001 1.96855 A15 1.95018 0.00000 -0.00009 0.00006 -0.00003 1.95015 A16 1.87615 -0.00000 0.00001 -0.00001 0.00000 1.87615 A17 1.98969 -0.00000 0.00000 -0.00001 -0.00001 1.98968 A18 1.88649 -0.00000 0.00001 0.00000 0.00001 1.88650 A19 1.90425 -0.00000 0.00000 -0.00001 -0.00000 1.90424 A20 1.90650 0.00000 -0.00004 0.00003 -0.00001 1.90650 A21 1.91321 0.00000 -0.00001 0.00000 -0.00001 1.91320 A22 1.85907 -0.00000 0.00004 -0.00002 0.00002 1.85908 A23 1.96521 -0.00000 0.00001 -0.00001 -0.00000 1.96521 A24 1.92232 0.00000 -0.00002 0.00001 -0.00000 1.92232 A25 1.88023 0.00000 0.00001 -0.00000 0.00000 1.88023 A26 1.92993 0.00000 -0.00003 0.00002 -0.00001 1.92991 A27 1.88331 -0.00000 0.00002 -0.00002 0.00000 1.88331 A28 1.87976 -0.00000 0.00002 -0.00001 0.00001 1.87977 A29 1.93318 0.00000 -0.00005 0.00004 -0.00002 1.93316 A30 1.93381 0.00000 -0.00004 0.00003 -0.00002 1.93380 A31 1.96087 -0.00000 0.00001 -0.00001 -0.00000 1.96087 A32 1.87765 -0.00000 0.00003 -0.00002 0.00001 1.87766 A33 1.87429 -0.00000 0.00003 -0.00002 0.00001 1.87430 A34 1.88072 -0.00000 0.00003 -0.00002 0.00001 1.88073 A35 1.93931 0.00000 0.00001 -0.00001 0.00001 1.93931 A36 1.94498 -0.00000 0.00003 -0.00002 0.00001 1.94499 A37 1.93578 -0.00000 0.00000 -0.00001 -0.00000 1.93578 A38 1.88294 0.00000 -0.00003 0.00002 -0.00001 1.88293 A39 1.87840 0.00000 -0.00001 0.00001 -0.00000 1.87840 A40 1.87968 0.00000 -0.00002 0.00001 -0.00000 1.87967 D1 -3.13788 -0.00000 0.00156 0.00010 0.00167 -3.13621 D2 0.00444 -0.00000 0.00171 0.00010 0.00181 0.00625 D3 -1.02711 0.00000 0.00175 0.00011 0.00185 -1.02525 D4 2.11521 0.00000 0.00190 0.00010 0.00200 2.11721 D5 1.03547 0.00000 0.00174 0.00012 0.00186 1.03733 D6 -2.10539 0.00000 0.00189 0.00011 0.00200 -2.10339 D7 3.14144 -0.00000 0.00014 0.00004 0.00017 -3.14157 D8 -0.00086 0.00000 -0.00001 0.00004 0.00003 -0.00083 D9 -3.11796 0.00000 0.00080 -0.00033 0.00046 -3.11749 D10 -0.98516 -0.00000 0.00087 -0.00037 0.00049 -0.98467 D11 1.05205 -0.00000 0.00091 -0.00041 0.00050 1.05256 D12 -3.06060 -0.00000 -0.00004 0.00002 -0.00002 -3.06062 D13 -0.93734 0.00000 -0.00008 0.00005 -0.00003 -0.93737 D14 1.07756 -0.00000 -0.00003 0.00002 -0.00001 1.07755 D15 1.13618 -0.00000 -0.00011 0.00006 -0.00005 1.13613 D16 -3.02374 0.00000 -0.00015 0.00009 -0.00006 -3.02380 D17 -1.00885 -0.00000 -0.00010 0.00007 -0.00004 -1.00888 D18 -0.97977 0.00000 -0.00009 0.00005 -0.00004 -0.97982 D19 1.14349 0.00000 -0.00013 0.00008 -0.00005 1.14344 D20 -3.12480 0.00000 -0.00008 0.00006 -0.00002 -3.12482 D21 -1.10577 0.00000 -0.00011 0.00010 -0.00001 -1.10578 D22 3.01448 0.00000 -0.00006 0.00006 0.00001 3.01449 D23 0.96875 0.00000 -0.00007 0.00007 -0.00001 0.96874 D24 3.06525 0.00000 -0.00010 0.00008 -0.00002 3.06523 D25 0.90232 0.00000 -0.00005 0.00005 0.00000 0.90232 D26 -1.14341 0.00000 -0.00006 0.00005 -0.00001 -1.14343 D27 1.03436 0.00000 -0.00011 0.00008 -0.00003 1.03433 D28 -1.12857 -0.00000 -0.00006 0.00005 -0.00001 -1.12858 D29 3.10888 -0.00000 -0.00008 0.00005 -0.00002 3.10886 D30 -3.11569 -0.00000 -0.00006 0.00001 -0.00004 -3.11574 D31 -1.03330 -0.00000 -0.00008 0.00003 -0.00005 -1.03335 D32 1.07143 -0.00000 -0.00007 0.00002 -0.00005 1.07138 D33 -0.95697 0.00000 -0.00010 0.00004 -0.00006 -0.95703 D34 1.12542 0.00000 -0.00013 0.00006 -0.00006 1.12536 D35 -3.05303 0.00000 -0.00011 0.00004 -0.00006 -3.05310 D36 1.09477 -0.00000 -0.00008 0.00004 -0.00005 1.09473 D37 -3.10602 0.00000 -0.00011 0.00006 -0.00005 -3.10607 D38 -1.00129 -0.00000 -0.00009 0.00004 -0.00005 -1.00134 D39 -3.10140 -0.00000 -0.00004 0.00002 -0.00002 -3.10142 D40 -1.00087 -0.00000 -0.00004 0.00002 -0.00002 -1.00088 D41 1.09315 -0.00000 -0.00004 0.00002 -0.00002 1.09313 D42 0.99854 -0.00000 -0.00001 0.00001 -0.00000 0.99854 D43 3.09908 0.00000 -0.00001 0.00001 -0.00001 3.09907 D44 -1.09010 -0.00000 -0.00001 0.00001 -0.00001 -1.09010 D45 -1.05538 0.00000 -0.00003 0.00002 -0.00001 -1.05539 D46 1.04515 0.00000 -0.00003 0.00002 -0.00001 1.04514 D47 3.13917 0.00000 -0.00003 0.00002 -0.00001 3.13916 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003856 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-5.598497D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202055 -0.079540 0.155866 2 6 0 0.010659 -0.025438 1.654528 3 8 0 1.204180 0.000623 2.290556 4 6 0 1.148872 0.053049 3.734889 5 6 0 2.583150 0.110033 4.241559 6 6 0 2.708297 0.056626 5.777259 7 6 0 2.055035 1.266026 6.465588 8 1 0 2.184175 1.210952 7.552764 9 1 0 2.513466 2.203539 6.124191 10 1 0 0.979642 1.328017 6.266358 11 6 0 4.184583 -0.063414 6.183706 12 1 0 4.289288 -0.143637 7.271943 13 1 0 4.653419 -0.946767 5.734326 14 1 0 4.753240 0.817697 5.859138 15 1 0 2.190539 -0.850997 6.124509 16 1 0 3.132868 -0.733671 3.804352 17 1 0 3.061976 1.024254 3.863912 18 1 0 0.560391 0.926616 4.029676 19 1 0 0.623984 -0.836788 4.101272 20 8 0 -1.056759 -0.008022 2.227693 21 1 0 -0.771985 -0.094217 -0.334184 22 1 0 0.776741 0.788724 -0.182977 23 1 0 0.770540 -0.974048 -0.119423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511803 0.000000 3 O 2.359572 1.352665 0.000000 4 C 3.704517 2.372675 1.446342 0.000000 5 C 4.732699 3.650862 2.391640 1.522208 0.000000 6 C 6.156285 4.927565 3.797710 2.569649 1.541716 7 C 6.712427 5.384576 4.444783 3.122365 2.561549 8 H 7.765840 6.406405 5.487816 4.121743 3.512162 9 H 6.795291 5.586615 4.611272 3.492204 2.816368 10 H 6.318542 4.903035 4.197547 2.839458 2.855615 11 C 7.224655 6.159264 4.903419 3.902027 2.523213 12 H 8.206591 7.062293 5.861136 4.734095 3.486901 13 H 7.189294 6.248906 4.965315 4.156830 2.762461 14 H 7.351573 6.393880 5.098845 4.253069 2.797614 15 H 6.338289 5.041245 4.049365 2.759104 2.150167 16 H 4.725358 3.856362 2.559415 2.135414 1.097805 17 H 4.811145 3.910725 2.640961 2.149385 1.098950 18 H 4.018352 2.617239 2.072792 1.093768 2.191633 19 H 4.039515 2.649720 2.077638 1.096154 2.180477 20 O 2.425325 1.211695 2.261830 2.672111 4.161554 21 H 1.090467 2.138279 3.286865 4.502081 5.677682 22 H 1.094971 2.150853 2.631002 4.003670 4.827034 23 H 1.095036 2.150391 2.635531 4.006717 4.845508 6 7 8 9 10 6 C 0.000000 7 C 1.537269 0.000000 8 H 2.181649 1.096203 0.000000 9 H 2.183474 1.098018 1.770447 0.000000 10 H 2.200887 1.095447 1.766194 1.771825 0.000000 11 C 1.535913 2.526231 2.738606 2.816958 3.494933 12 H 2.184884 2.762108 2.518983 3.159132 3.759085 13 H 2.189096 3.490386 3.749618 3.828293 4.353658 14 H 2.183512 2.801623 3.102115 2.647150 3.829660 15 H 1.101106 2.148599 2.508304 3.071558 2.496897 16 H 2.167300 3.498955 4.328068 3.793747 3.866318 17 H 2.173082 2.800197 3.796449 2.607765 3.193765 18 H 2.902487 2.877991 3.889688 3.135606 2.310767 19 H 2.819837 3.472711 4.305837 4.111682 3.082283 20 O 5.174866 5.409826 6.351845 5.728892 4.716222 21 H 7.034547 7.488605 8.523280 7.601611 6.975537 22 H 6.308033 6.787141 7.874061 6.693152 6.475024 23 H 6.291903 7.073205 8.101546 7.219250 6.791276 11 12 13 14 15 11 C 0.000000 12 H 1.096202 0.000000 13 H 1.096386 1.772533 0.000000 14 H 1.097757 1.770715 1.771687 0.000000 15 H 2.144762 2.494336 2.495435 3.069592 0.000000 16 H 2.686386 3.702652 2.466229 3.042120 2.506965 17 H 2.797268 3.805908 3.148978 2.623731 3.063701 18 H 4.330678 5.055928 4.813343 4.575891 3.194622 19 H 4.196725 4.895719 4.349173 4.783113 2.558863 20 O 6.566945 7.351399 6.766377 6.901108 5.142054 21 H 8.188492 9.136307 8.184661 8.349667 7.145906 22 H 7.271463 8.293559 7.283889 7.233294 6.668724 23 H 7.225951 8.228211 7.024519 7.403745 6.404547 16 17 18 19 20 16 H 0.000000 17 H 1.760362 0.000000 18 H 3.070010 2.508971 0.000000 19 H 2.528496 3.076300 1.766002 0.000000 20 O 4.534908 4.550471 2.595355 2.649914 0.000000 21 H 5.725754 5.794329 4.675532 4.708866 2.579098 22 H 4.875225 4.653503 4.220458 4.584803 3.131751 23 H 4.586326 5.011073 4.568556 4.225469 3.127488 21 22 23 21 H 0.000000 22 H 1.789134 0.000000 23 H 1.788745 1.763929 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675281 -0.792850 0.299684 2 6 0 2.525754 0.127127 -0.043504 3 8 0 1.340934 -0.507971 0.106681 4 6 0 0.162470 0.274745 -0.194121 5 6 0 -1.048304 -0.608964 0.070837 6 6 0 -2.393841 0.040266 -0.309846 7 6 0 -2.699838 1.296465 0.521734 8 1 0 -3.673282 1.717914 0.245241 9 1 0 -2.734490 1.056256 1.592595 10 1 0 -1.950423 2.082741 0.379775 11 6 0 -3.530964 -0.983879 -0.179051 12 1 0 -4.490091 -0.550258 -0.485167 13 1 0 -3.347449 -1.868059 -0.800830 14 1 0 -3.635758 -1.322462 0.859915 15 1 0 -2.333840 0.340722 -1.367466 16 1 0 -0.922064 -1.539530 -0.497744 17 1 0 -1.062154 -0.891143 1.132851 18 1 0 0.174026 1.174928 0.427058 19 1 0 0.209099 0.596180 -1.241050 20 8 0 2.629763 1.278546 -0.406299 21 1 0 4.617531 -0.257943 0.176561 22 1 0 3.580044 -1.147521 1.331236 23 1 0 3.659926 -1.673881 -0.350432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2445778 0.5998777 0.5492256 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6535758063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000014 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -425.647668731 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0095 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 0.000001029 0.000007602 0.000000293 2 6 -0.000005041 -0.000003385 -0.000004083 3 8 -0.000003317 0.000003764 -0.000010870 4 6 0.000002595 -0.000012058 0.000008516 5 6 0.000001680 -0.000000902 0.000005094 6 6 0.000001304 0.000003366 -0.000001231 7 6 0.000006210 -0.000010512 0.000000882 8 1 -0.000002553 0.000002708 0.000000628 9 1 -0.000002642 0.000002577 0.000002429 10 1 -0.000001865 -0.000001010 0.000001242 11 6 0.000007088 -0.000004505 0.000003919 12 1 0.000000004 0.000000379 -0.000001056 13 1 -0.000002126 0.000001394 -0.000002332 14 1 -0.000001109 0.000001617 -0.000000717 15 1 0.000000998 -0.000002370 0.000001395 16 1 -0.000000750 0.000003995 -0.000005183 17 1 0.000000655 0.000001349 -0.000002758 18 1 -0.000000616 0.000002479 0.000002871 19 1 -0.000002004 0.000004787 -0.000003280 20 8 0.000004217 -0.000001325 0.000000880 21 1 -0.000001841 -0.000000039 0.000002039 22 1 -0.000000689 -0.000000108 0.000001117 23 1 -0.000001226 0.000000197 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012058 RMS 0.000003736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012108 RMS 0.000002415 Search for a local minimum. Step number 14 out of a maximum of 119 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 9 10 11 12 13 14 DE= -5.95D-09 DEPred=-5.60D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.66D-03 DXMaxT set to 1.48D-01 ITU= 0 0 0 0 1 -1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00026 0.00234 0.00240 0.00242 0.00352 Eigenvalues --- 0.00469 0.02189 0.03408 0.03653 0.04571 Eigenvalues --- 0.04715 0.04889 0.04952 0.05294 0.05351 Eigenvalues --- 0.05410 0.05441 0.05534 0.05760 0.06554 Eigenvalues --- 0.07127 0.08736 0.11204 0.12178 0.13585 Eigenvalues --- 0.15048 0.15543 0.16020 0.16044 0.16064 Eigenvalues --- 0.16115 0.16291 0.16498 0.16798 0.17300 Eigenvalues --- 0.18935 0.22216 0.22992 0.24537 0.26351 Eigenvalues --- 0.26850 0.28373 0.28549 0.28963 0.29144 Eigenvalues --- 0.33736 0.34566 0.34658 0.34755 0.34807 Eigenvalues --- 0.34807 0.34813 0.34813 0.34813 0.34814 Eigenvalues --- 0.34820 0.34849 0.34977 0.35131 0.35576 Eigenvalues --- 0.40512 0.45864 0.84793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.76409419D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01711 -1.01711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066983 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85689 -0.00000 -0.00000 -0.00000 -0.00001 2.85689 R2 2.06068 0.00000 -0.00000 0.00000 -0.00000 2.06068 R3 2.06919 -0.00000 -0.00002 -0.00000 -0.00002 2.06917 R4 2.06932 0.00000 0.00002 -0.00000 0.00002 2.06934 R5 2.55617 0.00000 -0.00000 0.00000 0.00000 2.55617 R6 2.28977 -0.00000 -0.00000 -0.00000 -0.00000 2.28977 R7 2.73319 0.00001 -0.00002 0.00002 0.00000 2.73319 R8 2.87656 0.00000 0.00000 0.00000 0.00001 2.87656 R9 2.06692 0.00000 -0.00001 0.00001 -0.00000 2.06692 R10 2.07143 -0.00000 0.00001 -0.00001 0.00000 2.07144 R11 2.91342 0.00001 -0.00000 0.00001 0.00001 2.91343 R12 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 R13 2.07672 0.00000 -0.00000 0.00000 0.00000 2.07672 R14 2.90502 0.00000 0.00001 -0.00000 0.00001 2.90502 R15 2.90246 0.00000 0.00000 0.00000 0.00000 2.90246 R16 2.08079 0.00000 -0.00000 0.00000 -0.00000 2.08079 R17 2.07152 -0.00000 -0.00000 0.00000 -0.00000 2.07152 R18 2.07495 0.00000 -0.00000 0.00000 -0.00000 2.07495 R19 2.07010 0.00000 -0.00000 0.00000 0.00000 2.07010 R20 2.07152 -0.00000 0.00000 -0.00000 0.00000 2.07152 R21 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 R22 2.07446 0.00000 0.00000 -0.00000 -0.00000 2.07446 A1 1.91016 -0.00000 -0.00000 -0.00001 -0.00001 1.91015 A2 1.92286 0.00000 0.00010 0.00000 0.00011 1.92296 A3 1.92215 -0.00000 -0.00010 -0.00000 -0.00010 1.92205 A4 1.91815 0.00000 0.00010 0.00000 0.00011 1.91826 A5 1.91744 0.00000 -0.00011 0.00000 -0.00010 1.91734 A6 1.87285 0.00000 0.00000 0.00000 0.00001 1.87286 A7 1.93382 0.00000 0.00000 0.00001 0.00001 1.93382 A8 2.19070 0.00000 -0.00000 0.00000 -0.00000 2.19070 A9 2.15867 -0.00000 0.00000 -0.00001 -0.00000 2.15866 A10 2.02251 -0.00000 0.00001 -0.00001 -0.00000 2.02251 A11 1.87310 0.00001 0.00000 0.00001 0.00001 1.87311 A12 1.89512 -0.00000 0.00001 -0.00001 0.00000 1.89512 A13 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A14 1.96855 -0.00000 0.00001 -0.00002 -0.00000 1.96854 A15 1.95015 0.00000 -0.00003 0.00003 -0.00000 1.95014 A16 1.87615 -0.00000 0.00000 -0.00000 -0.00000 1.87615 A17 1.98968 -0.00000 -0.00001 -0.00000 -0.00001 1.98967 A18 1.88650 -0.00000 0.00001 -0.00001 0.00000 1.88651 A19 1.90424 -0.00000 -0.00000 -0.00000 -0.00001 1.90424 A20 1.90650 0.00000 -0.00001 0.00002 0.00001 1.90651 A21 1.91320 0.00000 -0.00001 0.00000 -0.00000 1.91320 A22 1.85908 -0.00000 0.00002 -0.00001 0.00000 1.85909 A23 1.96521 -0.00000 -0.00000 -0.00000 -0.00001 1.96520 A24 1.92232 0.00000 -0.00000 0.00001 0.00001 1.92232 A25 1.88023 0.00000 0.00000 0.00000 0.00000 1.88023 A26 1.92991 0.00000 -0.00001 0.00001 0.00000 1.92991 A27 1.88331 -0.00000 0.00000 -0.00001 -0.00000 1.88331 A28 1.87977 -0.00000 0.00001 -0.00001 0.00000 1.87978 A29 1.93316 0.00001 -0.00002 0.00002 0.00001 1.93317 A30 1.93380 0.00000 -0.00002 0.00002 -0.00000 1.93380 A31 1.96087 -0.00000 -0.00000 -0.00001 -0.00001 1.96086 A32 1.87766 -0.00000 0.00001 -0.00001 0.00000 1.87766 A33 1.87430 -0.00000 0.00001 -0.00001 0.00000 1.87430 A34 1.88073 -0.00000 0.00001 -0.00001 -0.00000 1.88073 A35 1.93931 -0.00000 0.00001 -0.00000 0.00000 1.93932 A36 1.94499 -0.00000 0.00001 -0.00001 -0.00000 1.94499 A37 1.93578 -0.00000 -0.00000 -0.00000 -0.00001 1.93577 A38 1.88293 0.00000 -0.00001 0.00001 0.00000 1.88293 A39 1.87840 0.00000 -0.00000 0.00000 0.00000 1.87840 A40 1.87967 0.00000 -0.00000 0.00001 0.00000 1.87968 D1 -3.13621 -0.00000 0.00169 0.00005 0.00174 -3.13447 D2 0.00625 -0.00000 0.00184 0.00004 0.00188 0.00813 D3 -1.02525 0.00000 0.00189 0.00005 0.00193 -1.02332 D4 2.11721 0.00000 0.00203 0.00005 0.00208 2.11928 D5 1.03733 0.00000 0.00189 0.00005 0.00194 1.03927 D6 -2.10339 0.00000 0.00203 0.00005 0.00208 -2.10131 D7 -3.14157 0.00000 0.00018 0.00003 0.00021 -3.14137 D8 -0.00083 0.00000 0.00003 0.00003 0.00007 -0.00076 D9 -3.11749 0.00000 0.00047 -0.00031 0.00016 -3.11733 D10 -0.98467 -0.00000 0.00050 -0.00034 0.00016 -0.98451 D11 1.05256 -0.00000 0.00051 -0.00035 0.00016 1.05272 D12 -3.06062 -0.00000 -0.00002 0.00002 -0.00001 -3.06063 D13 -0.93737 0.00000 -0.00003 0.00004 0.00000 -0.93736 D14 1.07755 -0.00000 -0.00001 0.00001 0.00001 1.07756 D15 1.13613 -0.00000 -0.00005 0.00004 -0.00001 1.13611 D16 -3.02380 0.00000 -0.00006 0.00006 -0.00000 -3.02381 D17 -1.00888 -0.00000 -0.00004 0.00004 -0.00000 -1.00888 D18 -0.97982 0.00000 -0.00004 0.00004 -0.00001 -0.97982 D19 1.14344 0.00000 -0.00005 0.00005 0.00000 1.14345 D20 -3.12482 -0.00000 -0.00003 0.00003 0.00001 -3.12481 D21 -1.10578 0.00000 -0.00001 0.00005 0.00004 -1.10575 D22 3.01449 -0.00000 0.00001 0.00003 0.00004 3.01452 D23 0.96874 0.00000 -0.00001 0.00004 0.00003 0.96877 D24 3.06523 0.00000 -0.00002 0.00005 0.00003 3.06526 D25 0.90232 -0.00000 0.00000 0.00003 0.00003 0.90235 D26 -1.14343 0.00000 -0.00001 0.00004 0.00002 -1.14340 D27 1.03433 0.00000 -0.00003 0.00005 0.00002 1.03435 D28 -1.12858 -0.00000 -0.00001 0.00003 0.00002 -1.12856 D29 3.10886 -0.00000 -0.00002 0.00004 0.00001 3.10887 D30 -3.11574 -0.00000 -0.00004 0.00003 -0.00002 -3.11575 D31 -1.03335 0.00000 -0.00005 0.00004 -0.00001 -1.03336 D32 1.07138 -0.00000 -0.00005 0.00003 -0.00002 1.07136 D33 -0.95703 0.00000 -0.00006 0.00005 -0.00001 -0.95704 D34 1.12536 0.00000 -0.00007 0.00006 -0.00001 1.12535 D35 -3.05310 0.00000 -0.00007 0.00005 -0.00002 -3.05311 D36 1.09473 -0.00000 -0.00005 0.00003 -0.00001 1.09471 D37 -3.10607 0.00000 -0.00005 0.00005 -0.00001 -3.10608 D38 -1.00134 -0.00000 -0.00006 0.00004 -0.00002 -1.00136 D39 -3.10142 -0.00000 -0.00002 0.00000 -0.00001 -3.10143 D40 -1.00088 -0.00000 -0.00002 0.00001 -0.00001 -1.00090 D41 1.09313 -0.00000 -0.00002 0.00000 -0.00001 1.09311 D42 0.99854 -0.00000 -0.00000 -0.00001 -0.00001 0.99853 D43 3.09907 0.00000 -0.00001 -0.00000 -0.00001 3.09906 D44 -1.09010 -0.00000 -0.00001 -0.00001 -0.00001 -1.09011 D45 -1.05539 0.00000 -0.00001 0.00000 -0.00001 -1.05540 D46 1.04514 0.00000 -0.00001 0.00000 -0.00001 1.04514 D47 3.13916 0.00000 -0.00001 0.00000 -0.00001 3.13915 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003459 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-4.285668D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202029 -0.079564 0.155869 2 6 0 0.010671 -0.025301 1.654527 3 8 0 1.204206 0.000682 2.290534 4 6 0 1.148922 0.052982 3.734873 5 6 0 2.583200 0.110126 4.241533 6 6 0 2.708356 0.056618 5.777231 7 6 0 2.054879 1.265856 6.465650 8 1 0 2.184005 1.210722 7.552824 9 1 0 2.513156 2.203473 6.124332 10 1 0 0.979480 1.327681 6.266401 11 6 0 4.184661 -0.063197 6.183679 12 1 0 4.289375 -0.143473 7.271912 13 1 0 4.653647 -0.946441 5.734242 14 1 0 4.753164 0.818034 5.859169 15 1 0 2.190751 -0.851118 6.124412 16 1 0 3.133036 -0.733460 3.804249 17 1 0 3.061885 1.024451 3.863959 18 1 0 0.560324 0.926438 4.029748 19 1 0 0.624166 -0.836962 4.101193 20 8 0 -1.056733 -0.007850 2.227717 21 1 0 -0.772021 -0.092386 -0.334214 22 1 0 0.778481 0.787535 -0.182920 23 1 0 0.768714 -0.975227 -0.119421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511800 0.000000 3 O 2.359575 1.352666 0.000000 4 C 3.704517 2.372674 1.446343 0.000000 5 C 4.732716 3.650869 2.391652 1.522211 0.000000 6 C 6.156292 4.927565 3.797717 2.569645 1.541719 7 C 6.712417 5.384494 4.444761 3.122333 2.561549 8 H 7.765823 6.406327 5.487795 4.121711 3.512167 9 H 6.795300 5.586503 4.611251 3.492171 2.816370 10 H 6.318494 4.902910 4.197492 2.839401 2.855600 11 C 7.224688 6.159289 4.903444 3.902033 2.523222 12 H 8.206616 7.062314 5.861158 4.734098 3.486910 13 H 7.189341 6.248984 4.965361 4.156853 2.762474 14 H 7.351608 6.393861 5.098855 4.253058 2.797610 15 H 6.338281 5.041288 4.049377 2.759112 2.150172 16 H 4.725363 3.856417 2.559430 2.135419 1.097804 17 H 4.811191 3.910688 2.640974 2.149383 1.098951 18 H 4.018377 2.617173 2.072793 1.093765 2.191631 19 H 4.039484 2.649782 2.077638 1.096157 2.180479 20 O 2.425320 1.211694 2.261828 2.672103 4.161549 21 H 1.090467 2.138270 3.286858 4.502069 5.677674 22 H 1.094959 2.150918 2.630277 4.003236 4.826145 23 H 1.095048 2.150321 2.636273 4.007163 4.846469 6 7 8 9 10 6 C 0.000000 7 C 1.537273 0.000000 8 H 2.181657 1.096203 0.000000 9 H 2.183476 1.098017 1.770448 0.000000 10 H 2.200886 1.095447 1.766195 1.771823 0.000000 11 C 1.535914 2.526235 2.738623 2.816956 3.494935 12 H 2.184886 2.762108 2.518996 3.159122 3.759090 13 H 2.189095 3.490389 3.749630 3.828293 4.353657 14 H 2.183508 2.801626 3.102137 2.647147 3.829657 15 H 1.101106 2.148600 2.508305 3.071558 2.496899 16 H 2.167311 3.498963 4.328085 3.793759 3.866303 17 H 2.173084 2.800202 3.796458 2.607773 3.193757 18 H 2.902469 2.877936 3.889630 3.135546 2.310693 19 H 2.819829 3.472671 4.305794 4.111644 3.082216 20 O 5.174853 5.409670 6.351698 5.728670 4.716012 21 H 7.034557 7.488280 8.523001 7.601063 6.975132 22 H 6.307302 6.786860 7.873774 6.692937 6.475021 23 H 6.292648 7.073884 8.102145 7.220225 6.791651 11 12 13 14 15 11 C 0.000000 12 H 1.096202 0.000000 13 H 1.096386 1.772535 0.000000 14 H 1.097757 1.770716 1.771688 0.000000 15 H 2.144764 2.494342 2.495432 3.069590 0.000000 16 H 2.686421 3.702687 2.466271 3.042145 2.506970 17 H 2.797267 3.805905 3.148981 2.623717 3.063704 18 H 4.330660 5.055903 4.813343 4.575854 3.194622 19 H 4.196735 4.895727 4.349202 4.783107 2.558867 20 O 6.566956 7.351406 6.766470 6.901046 5.142128 21 H 8.188558 9.136382 8.184952 8.349522 7.146155 22 H 7.270447 8.292627 7.282609 7.232280 6.667993 23 H 7.227002 8.229135 7.025589 7.405077 6.404923 16 17 18 19 20 16 H 0.000000 17 H 1.760364 0.000000 18 H 3.070009 2.508964 0.000000 19 H 2.528501 3.076299 1.766001 0.000000 20 O 4.534989 4.550380 2.595204 2.650049 0.000000 21 H 5.726021 5.794033 4.675180 4.709200 2.579088 22 H 4.873897 4.652666 4.220599 4.584368 3.132382 23 H 4.587336 5.012451 4.568956 4.225351 3.126840 21 22 23 21 H 0.000000 22 H 1.789192 0.000000 23 H 1.788689 1.763932 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675299 -0.792861 0.299564 2 6 0 2.525744 0.127157 -0.043403 3 8 0 1.340939 -0.507995 0.106679 4 6 0 0.162466 0.274685 -0.194188 5 6 0 -1.048311 -0.608993 0.070869 6 6 0 -2.393844 0.040223 -0.309863 7 6 0 -2.699782 1.296536 0.521574 8 1 0 -3.673213 1.717995 0.245048 9 1 0 -2.734423 1.056456 1.592463 10 1 0 -1.950335 2.082762 0.379509 11 6 0 -3.530996 -0.983872 -0.178915 12 1 0 -4.490119 -0.550256 -0.485050 13 1 0 -3.347525 -1.868128 -0.800599 14 1 0 -3.635761 -1.322329 0.860094 15 1 0 -2.333861 0.340551 -1.367521 16 1 0 -0.922082 -1.539619 -0.497614 17 1 0 -1.062152 -0.891056 1.132915 18 1 0 0.174024 1.174932 0.426896 19 1 0 0.209084 0.596014 -1.241152 20 8 0 2.629725 1.278611 -0.406093 21 1 0 4.617446 -0.257365 0.178232 22 1 0 3.579139 -1.149366 1.330385 23 1 0 3.661012 -1.672772 -0.352113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2446036 0.5998840 0.5492232 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6537958386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000020 0.000002 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -425.647668733 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0095 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 0.000000859 0.000003625 -0.000000046 2 6 -0.000003091 -0.000001666 -0.000002363 3 8 -0.000002860 0.000003726 -0.000010471 4 6 0.000003365 -0.000013455 0.000009050 5 6 -0.000000619 0.000000017 0.000005712 6 6 0.000001191 0.000004399 -0.000000809 7 6 0.000006190 -0.000011558 -0.000000781 8 1 -0.000002101 0.000002289 0.000000749 9 1 -0.000002391 0.000002830 0.000002501 10 1 -0.000001759 -0.000000884 0.000001850 11 6 0.000005625 -0.000004268 0.000002769 12 1 -0.000000060 0.000000307 -0.000001219 13 1 -0.000001735 0.000001390 -0.000002316 14 1 -0.000000470 0.000001550 -0.000000508 15 1 0.000000925 -0.000002548 0.000001113 16 1 0.000000041 0.000003579 -0.000004594 17 1 0.000000969 0.000001073 -0.000002832 18 1 -0.000000913 0.000002831 0.000002170 19 1 -0.000001787 0.000005252 -0.000003340 20 8 0.000002053 -0.000001268 0.000001317 21 1 -0.000001737 0.000000640 0.000001225 22 1 -0.000001037 0.000000821 0.000001019 23 1 -0.000000658 0.000001316 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013455 RMS 0.000003612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011200 RMS 0.000002062 Search for a local minimum. Step number 15 out of a maximum of 119 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 9 10 11 12 13 14 15 DE= -1.54D-09 DEPred=-4.29D-09 R= 3.60D-01 Trust test= 3.60D-01 RLast= 4.79D-03 DXMaxT set to 1.48D-01 ITU= 0 0 0 0 0 1 -1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00020 0.00234 0.00240 0.00241 0.00349 Eigenvalues --- 0.00469 0.02189 0.03433 0.03625 0.04585 Eigenvalues --- 0.04716 0.04898 0.04983 0.05325 0.05328 Eigenvalues --- 0.05400 0.05441 0.05493 0.05763 0.06538 Eigenvalues --- 0.07131 0.08628 0.11211 0.12183 0.13473 Eigenvalues --- 0.15095 0.15493 0.16017 0.16045 0.16077 Eigenvalues --- 0.16118 0.16333 0.16498 0.16684 0.17285 Eigenvalues --- 0.17749 0.21907 0.23020 0.24547 0.26252 Eigenvalues --- 0.26907 0.28378 0.28567 0.28989 0.29101 Eigenvalues --- 0.33301 0.34534 0.34668 0.34759 0.34807 Eigenvalues --- 0.34807 0.34813 0.34813 0.34814 0.34814 Eigenvalues --- 0.34820 0.34852 0.34969 0.35087 0.35342 Eigenvalues --- 0.40533 0.42551 0.84593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.61762266D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73336 -0.73336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043106 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85689 -0.00000 -0.00000 -0.00000 -0.00001 2.85688 R2 2.06068 0.00000 -0.00000 0.00000 0.00000 2.06068 R3 2.06917 -0.00000 -0.00002 -0.00000 -0.00002 2.06916 R4 2.06934 0.00000 0.00002 -0.00000 0.00002 2.06936 R5 2.55617 -0.00000 0.00000 0.00000 0.00000 2.55617 R6 2.28977 -0.00000 -0.00000 0.00000 -0.00000 2.28977 R7 2.73319 0.00001 0.00000 0.00002 0.00002 2.73321 R8 2.87656 0.00000 0.00000 0.00000 0.00001 2.87657 R9 2.06692 0.00000 -0.00000 0.00001 0.00000 2.06692 R10 2.07144 -0.00000 0.00000 -0.00001 -0.00001 2.07143 R11 2.91343 0.00000 0.00000 0.00000 0.00001 2.91343 R12 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07455 R13 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R14 2.90502 -0.00000 0.00000 -0.00000 0.00000 2.90503 R15 2.90246 0.00000 0.00000 0.00000 0.00001 2.90246 R16 2.08079 0.00000 -0.00000 0.00000 0.00000 2.08079 R17 2.07152 -0.00000 -0.00000 0.00000 -0.00000 2.07152 R18 2.07495 0.00000 -0.00000 0.00000 0.00000 2.07495 R19 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 R20 2.07152 -0.00000 0.00000 -0.00000 -0.00000 2.07152 R21 2.07187 -0.00000 -0.00000 -0.00000 -0.00000 2.07187 R22 2.07446 0.00000 -0.00000 0.00000 0.00000 2.07446 A1 1.91015 -0.00000 -0.00001 -0.00000 -0.00001 1.91014 A2 1.92296 0.00000 0.00008 -0.00000 0.00008 1.92304 A3 1.92205 -0.00000 -0.00008 0.00000 -0.00008 1.92197 A4 1.91826 0.00000 0.00008 0.00000 0.00008 1.91834 A5 1.91734 0.00000 -0.00008 0.00000 -0.00007 1.91727 A6 1.87286 0.00000 0.00000 0.00000 0.00001 1.87286 A7 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93383 A8 2.19070 0.00000 -0.00000 0.00000 -0.00000 2.19070 A9 2.15866 -0.00000 -0.00000 -0.00000 -0.00000 2.15866 A10 2.02251 0.00000 -0.00000 -0.00000 -0.00001 2.02250 A11 1.87311 0.00000 0.00001 0.00000 0.00001 1.87312 A12 1.89512 -0.00000 0.00000 -0.00001 -0.00001 1.89511 A13 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A14 1.96854 -0.00000 -0.00000 -0.00001 -0.00002 1.96852 A15 1.95014 0.00000 -0.00000 0.00003 0.00003 1.95017 A16 1.87615 -0.00000 -0.00000 -0.00001 -0.00001 1.87614 A17 1.98967 0.00000 -0.00001 0.00001 -0.00000 1.98967 A18 1.88651 -0.00000 0.00000 -0.00001 -0.00000 1.88650 A19 1.90424 -0.00000 -0.00000 -0.00000 -0.00001 1.90423 A20 1.90651 0.00000 0.00001 0.00001 0.00002 1.90653 A21 1.91320 0.00000 -0.00000 0.00001 0.00000 1.91320 A22 1.85909 -0.00000 0.00000 -0.00001 -0.00001 1.85908 A23 1.96520 -0.00000 -0.00000 0.00000 -0.00000 1.96520 A24 1.92232 0.00000 0.00000 0.00000 0.00001 1.92233 A25 1.88023 0.00000 0.00000 -0.00000 -0.00000 1.88023 A26 1.92991 0.00000 0.00000 0.00001 0.00001 1.92992 A27 1.88331 -0.00000 -0.00000 -0.00001 -0.00001 1.88330 A28 1.87978 -0.00000 0.00000 -0.00001 -0.00001 1.87977 A29 1.93317 0.00001 0.00001 0.00002 0.00002 1.93319 A30 1.93380 0.00000 -0.00000 0.00002 0.00001 1.93381 A31 1.96086 -0.00000 -0.00000 -0.00000 -0.00001 1.96086 A32 1.87766 -0.00000 0.00000 -0.00001 -0.00001 1.87765 A33 1.87430 -0.00000 0.00000 -0.00001 -0.00001 1.87429 A34 1.88073 -0.00000 -0.00000 -0.00001 -0.00001 1.88072 A35 1.93932 -0.00000 0.00000 -0.00000 -0.00000 1.93931 A36 1.94499 -0.00000 -0.00000 -0.00001 -0.00001 1.94498 A37 1.93577 -0.00000 -0.00000 -0.00000 -0.00001 1.93577 A38 1.88293 0.00000 0.00000 0.00001 0.00001 1.88294 A39 1.87840 0.00000 0.00000 0.00000 0.00000 1.87841 A40 1.87968 0.00000 0.00000 0.00001 0.00001 1.87968 D1 -3.13447 -0.00000 0.00128 0.00001 0.00129 -3.13319 D2 0.00813 -0.00000 0.00138 0.00002 0.00140 0.00953 D3 -1.02332 0.00000 0.00142 0.00001 0.00143 -1.02189 D4 2.11928 0.00000 0.00152 0.00001 0.00154 2.12082 D5 1.03927 0.00000 0.00142 0.00001 0.00143 1.04071 D6 -2.10131 0.00000 0.00153 0.00002 0.00154 -2.09976 D7 -3.14137 0.00000 0.00015 0.00003 0.00018 -3.14119 D8 -0.00076 0.00000 0.00005 0.00002 0.00007 -0.00069 D9 -3.11733 0.00000 0.00012 -0.00030 -0.00018 -3.11752 D10 -0.98451 -0.00000 0.00012 -0.00032 -0.00020 -0.98471 D11 1.05272 -0.00000 0.00012 -0.00034 -0.00022 1.05250 D12 -3.06063 -0.00000 -0.00000 0.00003 0.00003 -3.06060 D13 -0.93736 0.00000 0.00000 0.00005 0.00005 -0.93731 D14 1.07756 -0.00000 0.00001 0.00002 0.00003 1.07759 D15 1.13611 -0.00000 -0.00001 0.00005 0.00004 1.13615 D16 -3.02381 0.00000 -0.00000 0.00007 0.00006 -3.02374 D17 -1.00888 -0.00000 -0.00000 0.00005 0.00005 -1.00884 D18 -0.97982 0.00000 -0.00001 0.00005 0.00004 -0.97978 D19 1.14345 0.00000 0.00000 0.00006 0.00007 1.14351 D20 -3.12481 -0.00000 0.00001 0.00004 0.00005 -3.12477 D21 -1.10575 0.00000 0.00003 0.00002 0.00005 -1.10570 D22 3.01452 -0.00000 0.00003 0.00000 0.00003 3.01455 D23 0.96877 -0.00000 0.00002 0.00001 0.00003 0.96881 D24 3.06526 0.00000 0.00002 0.00002 0.00004 3.06530 D25 0.90235 -0.00000 0.00002 -0.00000 0.00002 0.90237 D26 -1.14340 0.00000 0.00002 0.00001 0.00003 -1.14338 D27 1.03435 0.00000 0.00001 0.00002 0.00004 1.03439 D28 -1.12856 -0.00000 0.00001 0.00001 0.00002 -1.12854 D29 3.10887 0.00000 0.00001 0.00002 0.00003 3.10890 D30 -3.11575 -0.00000 -0.00001 0.00003 0.00002 -3.11573 D31 -1.03336 0.00000 -0.00001 0.00004 0.00004 -1.03332 D32 1.07136 -0.00000 -0.00001 0.00004 0.00002 1.07139 D33 -0.95704 0.00000 -0.00001 0.00005 0.00004 -0.95701 D34 1.12535 0.00000 -0.00001 0.00006 0.00005 1.12540 D35 -3.05311 0.00000 -0.00001 0.00005 0.00004 -3.05307 D36 1.09471 -0.00000 -0.00001 0.00004 0.00003 1.09474 D37 -3.10608 0.00000 -0.00001 0.00005 0.00004 -3.10604 D38 -1.00136 -0.00000 -0.00001 0.00004 0.00003 -1.00133 D39 -3.10143 -0.00000 -0.00001 0.00002 0.00000 -3.10143 D40 -1.00090 0.00000 -0.00001 0.00002 0.00001 -1.00089 D41 1.09311 -0.00000 -0.00001 0.00002 0.00000 1.09312 D42 0.99853 -0.00000 -0.00001 0.00000 -0.00000 0.99852 D43 3.09906 -0.00000 -0.00001 0.00000 -0.00000 3.09906 D44 -1.09011 -0.00000 -0.00001 0.00000 -0.00000 -1.09012 D45 -1.05540 0.00000 -0.00001 0.00001 0.00000 -1.05539 D46 1.04514 0.00000 -0.00000 0.00001 0.00001 1.04515 D47 3.13915 0.00000 -0.00001 0.00001 0.00000 3.13915 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002184 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-2.877323D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202009 -0.079656 0.155859 2 6 0 0.010681 -0.025282 1.654513 3 8 0 1.204229 0.000923 2.290493 4 6 0 1.148957 0.053113 3.734845 5 6 0 2.583238 0.110276 4.241509 6 6 0 2.708394 0.056620 5.777207 7 6 0 2.054797 1.265726 6.465745 8 1 0 2.183929 1.210528 7.552914 9 1 0 2.512952 2.203433 6.124506 10 1 0 0.979388 1.327447 6.266512 11 6 0 4.184707 -0.063121 6.183659 12 1 0 4.289412 -0.143505 7.271884 13 1 0 4.653757 -0.946281 5.734125 14 1 0 4.753139 0.818191 5.859248 15 1 0 2.190863 -0.851196 6.124292 16 1 0 3.133116 -0.733226 3.804121 17 1 0 3.061870 1.024668 3.864026 18 1 0 0.560343 0.926539 4.029782 19 1 0 0.624210 -0.836860 4.101096 20 8 0 -1.056710 -0.008033 2.227731 21 1 0 -0.772050 -0.091334 -0.334235 22 1 0 0.779568 0.786701 -0.182915 23 1 0 0.767558 -0.976051 -0.119418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511796 0.000000 3 O 2.359577 1.352669 0.000000 4 C 3.704522 2.372678 1.446351 0.000000 5 C 4.732744 3.650886 2.391671 1.522214 0.000000 6 C 6.156305 4.927572 3.797734 2.569649 1.541723 7 C 6.712491 5.384520 4.444763 3.122305 2.561550 8 H 7.765888 6.406354 5.487808 4.121702 3.512179 9 H 6.795418 5.586535 4.611232 3.492111 2.816367 10 H 6.318571 4.902938 4.197493 2.839369 2.855604 11 C 7.224717 6.159309 4.903478 3.902047 2.523235 12 H 8.206629 7.062320 5.861183 4.734106 3.486919 13 H 7.189309 6.248970 4.965384 4.156865 2.762475 14 H 7.351705 6.393915 5.098892 4.253064 2.797623 15 H 6.338219 5.041255 4.049391 2.759130 2.150177 16 H 4.725289 3.856370 2.559423 2.135418 1.097803 17 H 4.811324 3.910767 2.641002 2.149382 1.098952 18 H 4.018472 2.617249 2.072795 1.093768 2.191624 19 H 4.039371 2.649688 2.077639 1.096153 2.180499 20 O 2.425316 1.211694 2.261828 2.672097 4.161553 21 H 1.090467 2.138259 3.286851 4.502061 5.677679 22 H 1.094950 2.150964 2.629740 4.002930 4.825589 23 H 1.095056 2.150269 2.636822 4.007492 4.847111 6 7 8 9 10 6 C 0.000000 7 C 1.537273 0.000000 8 H 2.181674 1.096202 0.000000 9 H 2.183488 1.098019 1.770442 0.000000 10 H 2.200882 1.095449 1.766189 1.771817 0.000000 11 C 1.535917 2.526247 2.738641 2.817007 3.494942 12 H 2.184886 2.762118 2.519016 3.159178 3.759087 13 H 2.189088 3.490391 3.749649 3.828334 4.353649 14 H 2.183507 2.801638 3.102140 2.647205 3.829674 15 H 1.101107 2.148595 2.508329 3.071563 2.496875 16 H 2.167329 3.498974 4.328116 3.793779 3.866302 17 H 2.173091 2.800223 3.796475 2.607790 3.193799 18 H 2.902477 2.877908 3.889620 3.135444 2.310689 19 H 2.819836 3.472608 4.305760 4.111559 3.082110 20 O 5.174840 5.409686 6.351709 5.728693 4.716031 21 H 7.034565 7.488151 8.522898 7.600825 6.974979 22 H 6.306857 6.786778 7.873686 6.692931 6.475141 23 H 6.293126 7.074384 8.102587 7.220949 6.791986 11 12 13 14 15 11 C 0.000000 12 H 1.096202 0.000000 13 H 1.096384 1.772540 0.000000 14 H 1.097757 1.770718 1.771692 0.000000 15 H 2.144761 2.494334 2.495420 3.069586 0.000000 16 H 2.686464 3.702725 2.466305 3.042190 2.506981 17 H 2.797275 3.805915 3.148971 2.623725 3.063711 18 H 4.330661 5.055905 4.813344 4.575830 3.194669 19 H 4.196770 4.895747 4.349254 4.783131 2.558892 20 O 6.566952 7.351384 6.766428 6.901080 5.142066 21 H 8.188601 9.136420 8.185067 8.349502 7.146245 22 H 7.269831 8.292064 7.281754 7.231735 6.667483 23 H 7.227664 8.229698 7.026194 7.405984 6.405100 16 17 18 19 20 16 H 0.000000 17 H 1.760357 0.000000 18 H 3.070001 2.508933 0.000000 19 H 2.528546 3.076309 1.765996 0.000000 20 O 4.534925 4.550455 2.595318 2.649895 0.000000 21 H 5.726110 5.793945 4.675038 4.709301 2.579078 22 H 4.872968 4.652232 4.220715 4.583977 3.132848 23 H 4.587917 5.013439 4.569316 4.225242 3.126360 21 22 23 21 H 0.000000 22 H 1.789234 0.000000 23 H 1.788649 1.763935 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675331 -0.792877 0.299420 2 6 0 2.525751 0.127175 -0.043358 3 8 0 1.340948 -0.507953 0.106867 4 6 0 0.162463 0.274709 -0.194040 5 6 0 -1.048317 -0.608997 0.070936 6 6 0 -2.393839 0.040197 -0.309888 7 6 0 -2.699821 1.296541 0.521488 8 1 0 -3.673246 1.717991 0.244934 9 1 0 -2.734478 1.056522 1.592391 10 1 0 -1.950377 2.082770 0.379404 11 6 0 -3.530998 -0.983900 -0.178983 12 1 0 -4.490102 -0.550293 -0.485188 13 1 0 -3.347474 -1.868166 -0.800634 14 1 0 -3.635822 -1.322326 0.860031 15 1 0 -2.333802 0.340496 -1.367552 16 1 0 -0.922016 -1.539627 -0.497524 17 1 0 -1.062218 -0.891056 1.132984 18 1 0 0.173967 1.174930 0.427086 19 1 0 0.209145 0.596090 -1.240981 20 8 0 2.629711 1.278605 -0.406129 21 1 0 4.617405 -0.256995 0.179232 22 1 0 3.578599 -1.150604 1.329755 23 1 0 3.661721 -1.672037 -0.353298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2446394 0.5998810 0.5492188 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6530985468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000021 0.000003 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -425.647668731 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0095 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 0.000000141 0.000001083 -0.000000321 2 6 -0.000000536 -0.000000175 0.000000917 3 8 -0.000002783 0.000002787 -0.000006895 4 6 0.000002394 -0.000009154 0.000005855 5 6 -0.000002243 0.000001049 0.000003716 6 6 0.000000987 0.000002861 -0.000000108 7 6 0.000003693 -0.000008348 -0.000001710 8 1 -0.000000825 0.000000216 0.000000723 9 1 -0.000001425 0.000001552 0.000001960 10 1 -0.000001047 -0.000001212 0.000001848 11 6 0.000002483 -0.000002217 0.000000550 12 1 0.000000289 -0.000000040 -0.000001186 13 1 -0.000000397 0.000001071 -0.000001972 14 1 0.000000194 0.000001102 -0.000000292 15 1 0.000001060 -0.000002042 0.000000259 16 1 0.000000668 0.000002108 -0.000002606 17 1 0.000000527 0.000000717 -0.000001768 18 1 -0.000000873 0.000001692 0.000001491 19 1 -0.000000446 0.000003291 -0.000001991 20 8 0.000001067 -0.000001020 0.000001172 21 1 -0.000001354 0.000001079 0.000000200 22 1 -0.000001292 0.000001498 0.000000745 23 1 -0.000000282 0.000002102 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009154 RMS 0.000002400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006508 RMS 0.000001176 Search for a local minimum. Step number 16 out of a maximum of 119 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 9 10 11 12 13 14 15 16 DE= 1.36D-09 DEPred=-2.88D-09 R=-4.72D-01 Trust test=-4.72D-01 RLast= 3.56D-03 DXMaxT set to 7.40D-02 ITU= -1 0 0 0 0 0 1 -1 -1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00021 0.00231 0.00238 0.00241 0.00343 Eigenvalues --- 0.00358 0.02189 0.03428 0.03587 0.04539 Eigenvalues --- 0.04716 0.04898 0.04913 0.05191 0.05340 Eigenvalues --- 0.05398 0.05441 0.05488 0.05776 0.06549 Eigenvalues --- 0.07140 0.08535 0.11074 0.12175 0.13306 Eigenvalues --- 0.14999 0.15489 0.15960 0.16032 0.16092 Eigenvalues --- 0.16116 0.16137 0.16411 0.16509 0.16891 Eigenvalues --- 0.17314 0.22291 0.23008 0.24540 0.26238 Eigenvalues --- 0.26869 0.28373 0.28568 0.29007 0.29179 Eigenvalues --- 0.33119 0.34480 0.34671 0.34723 0.34770 Eigenvalues --- 0.34807 0.34809 0.34813 0.34813 0.34814 Eigenvalues --- 0.34814 0.34826 0.34942 0.35064 0.35336 Eigenvalues --- 0.38907 0.42202 0.84561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.77018538D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32682 -0.32682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015555 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85688 0.00000 -0.00000 0.00000 -0.00000 2.85688 R2 2.06068 0.00000 0.00000 0.00000 0.00000 2.06069 R3 2.06916 -0.00000 -0.00001 0.00000 -0.00001 2.06915 R4 2.06936 -0.00000 0.00001 -0.00000 0.00000 2.06936 R5 2.55617 -0.00000 0.00000 -0.00000 -0.00000 2.55617 R6 2.28977 -0.00000 -0.00000 -0.00000 -0.00000 2.28977 R7 2.73321 0.00001 0.00001 0.00001 0.00002 2.73323 R8 2.87657 0.00000 0.00000 -0.00000 0.00000 2.87657 R9 2.06692 0.00000 0.00000 0.00001 0.00001 2.06693 R10 2.07143 -0.00000 -0.00000 -0.00001 -0.00001 2.07142 R11 2.91343 0.00000 0.00000 0.00000 0.00000 2.91344 R12 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 R13 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R14 2.90503 -0.00000 0.00000 -0.00001 -0.00001 2.90502 R15 2.90246 -0.00000 0.00000 0.00000 0.00000 2.90247 R16 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 R17 2.07152 -0.00000 -0.00000 0.00000 0.00000 2.07152 R18 2.07495 0.00000 0.00000 0.00000 0.00000 2.07496 R19 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 R20 2.07152 -0.00000 -0.00000 -0.00000 -0.00000 2.07152 R21 2.07187 -0.00000 -0.00000 -0.00000 -0.00000 2.07186 R22 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A1 1.91014 0.00000 -0.00000 0.00000 -0.00000 1.91013 A2 1.92304 -0.00000 0.00003 -0.00000 0.00002 1.92306 A3 1.92197 0.00000 -0.00003 0.00000 -0.00002 1.92195 A4 1.91834 0.00000 0.00003 -0.00000 0.00002 1.91836 A5 1.91727 -0.00000 -0.00002 0.00000 -0.00002 1.91724 A6 1.87286 -0.00000 0.00000 -0.00000 0.00000 1.87286 A7 1.93383 -0.00000 0.00000 -0.00000 0.00000 1.93383 A8 2.19070 0.00000 -0.00000 0.00000 0.00000 2.19070 A9 2.15866 -0.00000 -0.00000 -0.00000 -0.00000 2.15866 A10 2.02250 0.00000 -0.00000 -0.00000 -0.00001 2.02249 A11 1.87312 0.00000 0.00000 -0.00000 0.00000 1.87312 A12 1.89511 -0.00000 -0.00000 -0.00001 -0.00001 1.89510 A13 1.89933 -0.00000 -0.00000 0.00000 -0.00000 1.89933 A14 1.96852 -0.00000 -0.00001 -0.00001 -0.00002 1.96851 A15 1.95017 0.00000 0.00001 0.00003 0.00004 1.95021 A16 1.87614 -0.00000 -0.00000 -0.00001 -0.00001 1.87614 A17 1.98967 0.00000 -0.00000 0.00001 0.00001 1.98968 A18 1.88650 -0.00000 -0.00000 -0.00001 -0.00001 1.88649 A19 1.90423 -0.00000 -0.00000 -0.00000 -0.00000 1.90423 A20 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A21 1.91320 0.00000 0.00000 0.00001 0.00001 1.91321 A22 1.85908 -0.00000 -0.00000 -0.00001 -0.00002 1.85906 A23 1.96520 -0.00000 -0.00000 0.00000 0.00000 1.96520 A24 1.92233 -0.00000 0.00000 0.00000 0.00000 1.92234 A25 1.88023 0.00000 -0.00000 -0.00000 -0.00000 1.88023 A26 1.92992 0.00000 0.00000 0.00001 0.00001 1.92994 A27 1.88330 -0.00000 -0.00000 -0.00001 -0.00001 1.88329 A28 1.87977 -0.00000 -0.00000 -0.00001 -0.00001 1.87976 A29 1.93319 0.00000 0.00001 0.00001 0.00002 1.93321 A30 1.93381 0.00000 0.00000 0.00002 0.00002 1.93383 A31 1.96086 0.00000 -0.00000 -0.00000 -0.00000 1.96085 A32 1.87765 -0.00000 -0.00000 -0.00001 -0.00001 1.87764 A33 1.87429 -0.00000 -0.00000 -0.00001 -0.00001 1.87428 A34 1.88072 -0.00000 -0.00000 -0.00001 -0.00001 1.88071 A35 1.93931 -0.00000 -0.00000 -0.00000 -0.00000 1.93931 A36 1.94498 -0.00000 -0.00000 -0.00001 -0.00001 1.94496 A37 1.93577 0.00000 -0.00000 0.00000 -0.00000 1.93577 A38 1.88294 0.00000 0.00000 0.00001 0.00001 1.88295 A39 1.87841 0.00000 0.00000 0.00000 0.00000 1.87841 A40 1.87968 0.00000 0.00000 0.00000 0.00001 1.87969 D1 -3.13319 -0.00000 0.00042 -0.00003 0.00039 -3.13279 D2 0.00953 0.00000 0.00046 -0.00002 0.00043 0.00996 D3 -1.02189 -0.00000 0.00047 -0.00003 0.00044 -1.02146 D4 2.12082 0.00000 0.00050 -0.00003 0.00048 2.12130 D5 1.04071 -0.00000 0.00047 -0.00003 0.00044 1.04114 D6 -2.09976 0.00000 0.00050 -0.00003 0.00048 -2.09929 D7 -3.14119 0.00000 0.00006 0.00003 0.00008 -3.14110 D8 -0.00069 -0.00000 0.00002 0.00002 0.00005 -0.00064 D9 -3.11752 0.00000 -0.00006 -0.00030 -0.00036 -3.11788 D10 -0.98471 -0.00000 -0.00007 -0.00033 -0.00039 -0.98510 D11 1.05250 -0.00000 -0.00007 -0.00034 -0.00041 1.05209 D12 -3.06060 0.00000 0.00001 0.00003 0.00003 -3.06057 D13 -0.93731 0.00000 0.00002 0.00003 0.00005 -0.93726 D14 1.07759 -0.00000 0.00001 0.00001 0.00002 1.07761 D15 1.13615 0.00000 0.00001 0.00005 0.00006 1.13621 D16 -3.02374 0.00000 0.00002 0.00005 0.00007 -3.02367 D17 -1.00884 -0.00000 0.00001 0.00003 0.00005 -1.00879 D18 -0.97978 0.00000 0.00001 0.00004 0.00006 -0.97972 D19 1.14351 0.00000 0.00002 0.00005 0.00007 1.14358 D20 -3.12477 -0.00000 0.00002 0.00003 0.00004 -3.12473 D21 -1.10570 0.00000 0.00002 0.00002 0.00003 -1.10567 D22 3.01455 -0.00000 0.00001 0.00000 0.00001 3.01456 D23 0.96881 -0.00000 0.00001 0.00001 0.00002 0.96883 D24 3.06530 0.00000 0.00001 0.00002 0.00003 3.06533 D25 0.90237 -0.00000 0.00001 0.00000 0.00001 0.90238 D26 -1.14338 0.00000 0.00001 0.00001 0.00002 -1.14335 D27 1.03439 0.00000 0.00001 0.00003 0.00004 1.03443 D28 -1.12854 -0.00000 0.00001 0.00001 0.00002 -1.12852 D29 3.10890 0.00000 0.00001 0.00002 0.00003 3.10893 D30 -3.11573 -0.00000 0.00001 0.00003 0.00004 -3.11569 D31 -1.03332 0.00000 0.00001 0.00004 0.00005 -1.03327 D32 1.07139 0.00000 0.00001 0.00004 0.00005 1.07143 D33 -0.95701 0.00000 0.00001 0.00005 0.00006 -0.95695 D34 1.12540 0.00000 0.00002 0.00005 0.00007 1.12547 D35 -3.05307 0.00000 0.00001 0.00005 0.00006 -3.05301 D36 1.09474 -0.00000 0.00001 0.00004 0.00005 1.09479 D37 -3.10604 -0.00000 0.00001 0.00004 0.00006 -3.10598 D38 -1.00133 0.00000 0.00001 0.00004 0.00005 -1.00127 D39 -3.10143 0.00000 0.00000 0.00002 0.00002 -3.10141 D40 -1.00089 0.00000 0.00000 0.00002 0.00002 -1.00087 D41 1.09312 0.00000 0.00000 0.00002 0.00002 1.09314 D42 0.99852 -0.00000 -0.00000 0.00000 0.00000 0.99853 D43 3.09906 -0.00000 -0.00000 0.00000 0.00000 3.09906 D44 -1.09012 -0.00000 -0.00000 0.00000 0.00000 -1.09011 D45 -1.05539 0.00000 0.00000 0.00001 0.00001 -1.05538 D46 1.04515 0.00000 0.00000 0.00001 0.00001 1.04516 D47 3.13915 0.00000 0.00000 0.00001 0.00001 3.13917 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.337591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,22) 1.095 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3527 -DE/DX = 0.0 ! ! R6 R(2,20) 1.2117 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4464 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5222 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0938 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5417 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0978 -DE/DX = 0.0 ! ! R13 R(5,17) 1.099 -DE/DX = 0.0 ! ! R14 R(6,7) 1.5373 -DE/DX = 0.0 ! ! R15 R(6,11) 1.5359 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1011 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R18 R(7,9) 1.098 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0962 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0964 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,21) 109.4429 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.1821 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.1207 -DE/DX = 0.0 ! ! A4 A(21,1,22) 109.9126 -DE/DX = 0.0 ! ! A5 A(21,1,23) 109.8512 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.307 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8001 -DE/DX = 0.0 ! ! A8 A(1,2,20) 125.5178 -DE/DX = 0.0 ! ! A9 A(3,2,20) 123.6821 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.8806 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.3216 -DE/DX = 0.0 ! ! A12 A(3,4,18) 108.5819 -DE/DX = 0.0 ! ! A13 A(3,4,19) 108.8238 -DE/DX = 0.0 ! ! A14 A(5,4,18) 112.7882 -DE/DX = 0.0 ! ! A15 A(5,4,19) 111.7366 -DE/DX = 0.0 ! ! A16 A(18,4,19) 107.4952 -DE/DX = 0.0 ! ! A17 A(4,5,6) 113.9995 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.0886 -DE/DX = 0.0 ! ! A19 A(4,5,17) 109.1044 -DE/DX = 0.0 ! ! A20 A(6,5,16) 109.2361 -DE/DX = 0.0 ! ! A21 A(6,5,17) 109.6183 -DE/DX = 0.0 ! ! A22 A(16,5,17) 106.5173 -DE/DX = 0.0 ! ! A23 A(5,6,7) 112.5976 -DE/DX = 0.0 ! ! A24 A(5,6,11) 110.1415 -DE/DX = 0.0 ! ! A25 A(5,6,15) 107.7294 -DE/DX = 0.0 ! ! A26 A(7,6,11) 110.5765 -DE/DX = 0.0 ! ! A27 A(7,6,15) 107.9051 -DE/DX = 0.0 ! ! A28 A(11,6,15) 107.7027 -DE/DX = 0.0 ! ! A29 A(6,7,8) 110.7638 -DE/DX = 0.0 ! ! A30 A(6,7,9) 110.7992 -DE/DX = 0.0 ! ! A31 A(6,7,10) 112.3488 -DE/DX = 0.0 ! ! A32 A(8,7,9) 107.5817 -DE/DX = 0.0 ! ! A33 A(8,7,10) 107.3889 -DE/DX = 0.0 ! ! A34 A(9,7,10) 107.7572 -DE/DX = 0.0 ! ! A35 A(6,11,12) 111.1145 -DE/DX = 0.0 ! ! A36 A(6,11,13) 111.4389 -DE/DX = 0.0 ! ! A37 A(6,11,14) 110.9114 -DE/DX = 0.0 ! ! A38 A(12,11,13) 107.8845 -DE/DX = 0.0 ! ! A39 A(12,11,14) 107.6249 -DE/DX = 0.0 ! ! A40 A(13,11,14) 107.698 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -179.5184 -DE/DX = 0.0 ! ! D2 D(21,1,2,20) 0.5459 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -58.5502 -DE/DX = 0.0 ! ! D4 D(22,1,2,20) 121.5141 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 59.6281 -DE/DX = 0.0 ! ! D6 D(23,1,2,20) -120.3076 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9767 -DE/DX = 0.0 ! ! D8 D(20,2,3,4) -0.0395 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -178.6205 -DE/DX = 0.0 ! ! D10 D(2,3,4,18) -56.4197 -DE/DX = 0.0 ! ! D11 D(2,3,4,19) 60.3037 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) -175.3596 -DE/DX = 0.0 ! ! D13 D(3,4,5,16) -53.7041 -DE/DX = 0.0 ! ! D14 D(3,4,5,17) 61.7415 -DE/DX = 0.0 ! ! D15 D(18,4,5,6) 65.0968 -DE/DX = 0.0 ! ! D16 D(18,4,5,16) -173.2476 -DE/DX = 0.0 ! ! D17 D(18,4,5,17) -57.802 -DE/DX = 0.0 ! ! D18 D(19,4,5,6) -56.1372 -DE/DX = 0.0 ! ! D19 D(19,4,5,16) 65.5184 -DE/DX = 0.0 ! ! D20 D(19,4,5,17) -179.036 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -63.352 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) 172.7211 -DE/DX = 0.0 ! ! D23 D(4,5,6,15) 55.5085 -DE/DX = 0.0 ! ! D24 D(16,5,6,7) 175.629 -DE/DX = 0.0 ! ! D25 D(16,5,6,11) 51.702 -DE/DX = 0.0 ! ! D26 D(16,5,6,15) -65.5106 -DE/DX = 0.0 ! ! D27 D(17,5,6,7) 59.2662 -DE/DX = 0.0 ! ! D28 D(17,5,6,11) -64.6608 -DE/DX = 0.0 ! ! D29 D(17,5,6,15) 178.1266 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -178.5183 -DE/DX = 0.0 ! ! D31 D(5,6,7,9) -59.2051 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 61.3859 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -54.8324 -DE/DX = 0.0 ! ! D34 D(11,6,7,9) 64.4808 -DE/DX = 0.0 ! ! D35 D(11,6,7,10) -174.9282 -DE/DX = 0.0 ! ! D36 D(15,6,7,8) 62.724 -DE/DX = 0.0 ! ! D37 D(15,6,7,9) -177.9628 -DE/DX = 0.0 ! ! D38 D(15,6,7,10) -57.3718 -DE/DX = 0.0 ! ! D39 D(5,6,11,12) -177.6986 -DE/DX = 0.0 ! ! D40 D(5,6,11,13) -57.3467 -DE/DX = 0.0 ! ! D41 D(5,6,11,14) 62.6311 -DE/DX = 0.0 ! ! D42 D(7,6,11,12) 57.2112 -DE/DX = 0.0 ! ! D43 D(7,6,11,13) 177.5631 -DE/DX = 0.0 ! ! D44 D(7,6,11,14) -62.4591 -DE/DX = 0.0 ! ! D45 D(15,6,11,12) -60.4694 -DE/DX = 0.0 ! ! D46 D(15,6,11,13) 59.8824 -DE/DX = 0.0 ! ! D47 D(15,6,11,14) 179.8603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202009 -0.079656 0.155859 2 6 0 0.010681 -0.025282 1.654513 3 8 0 1.204229 0.000923 2.290493 4 6 0 1.148957 0.053113 3.734845 5 6 0 2.583238 0.110276 4.241509 6 6 0 2.708394 0.056620 5.777207 7 6 0 2.054797 1.265726 6.465745 8 1 0 2.183929 1.210528 7.552914 9 1 0 2.512952 2.203433 6.124506 10 1 0 0.979388 1.327447 6.266512 11 6 0 4.184707 -0.063121 6.183659 12 1 0 4.289412 -0.143505 7.271884 13 1 0 4.653757 -0.946281 5.734125 14 1 0 4.753139 0.818191 5.859248 15 1 0 2.190863 -0.851196 6.124292 16 1 0 3.133116 -0.733226 3.804121 17 1 0 3.061870 1.024668 3.864026 18 1 0 0.560343 0.926539 4.029782 19 1 0 0.624210 -0.836860 4.101096 20 8 0 -1.056710 -0.008033 2.227731 21 1 0 -0.772050 -0.091334 -0.334235 22 1 0 0.779568 0.786701 -0.182915 23 1 0 0.767558 -0.976051 -0.119418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511796 0.000000 3 O 2.359577 1.352669 0.000000 4 C 3.704522 2.372678 1.446351 0.000000 5 C 4.732744 3.650886 2.391671 1.522214 0.000000 6 C 6.156305 4.927572 3.797734 2.569649 1.541723 7 C 6.712491 5.384520 4.444763 3.122305 2.561550 8 H 7.765888 6.406354 5.487808 4.121702 3.512179 9 H 6.795418 5.586535 4.611232 3.492111 2.816367 10 H 6.318571 4.902938 4.197493 2.839369 2.855604 11 C 7.224717 6.159309 4.903478 3.902047 2.523235 12 H 8.206629 7.062320 5.861183 4.734106 3.486919 13 H 7.189309 6.248970 4.965384 4.156865 2.762475 14 H 7.351705 6.393915 5.098892 4.253064 2.797623 15 H 6.338219 5.041255 4.049391 2.759130 2.150177 16 H 4.725289 3.856370 2.559423 2.135418 1.097803 17 H 4.811324 3.910767 2.641002 2.149382 1.098952 18 H 4.018472 2.617249 2.072795 1.093768 2.191624 19 H 4.039371 2.649688 2.077639 1.096153 2.180499 20 O 2.425316 1.211694 2.261828 2.672097 4.161553 21 H 1.090467 2.138259 3.286851 4.502061 5.677679 22 H 1.094950 2.150964 2.629740 4.002930 4.825589 23 H 1.095056 2.150269 2.636822 4.007492 4.847111 6 7 8 9 10 6 C 0.000000 7 C 1.537273 0.000000 8 H 2.181674 1.096202 0.000000 9 H 2.183488 1.098019 1.770442 0.000000 10 H 2.200882 1.095449 1.766189 1.771817 0.000000 11 C 1.535917 2.526247 2.738641 2.817007 3.494942 12 H 2.184886 2.762118 2.519016 3.159178 3.759087 13 H 2.189088 3.490391 3.749649 3.828334 4.353649 14 H 2.183507 2.801638 3.102140 2.647205 3.829674 15 H 1.101107 2.148595 2.508329 3.071563 2.496875 16 H 2.167329 3.498974 4.328116 3.793779 3.866302 17 H 2.173091 2.800223 3.796475 2.607790 3.193799 18 H 2.902477 2.877908 3.889620 3.135444 2.310689 19 H 2.819836 3.472608 4.305760 4.111559 3.082110 20 O 5.174840 5.409686 6.351709 5.728693 4.716031 21 H 7.034565 7.488151 8.522898 7.600825 6.974979 22 H 6.306857 6.786778 7.873686 6.692931 6.475141 23 H 6.293126 7.074384 8.102587 7.220949 6.791986 11 12 13 14 15 11 C 0.000000 12 H 1.096202 0.000000 13 H 1.096384 1.772540 0.000000 14 H 1.097757 1.770718 1.771692 0.000000 15 H 2.144761 2.494334 2.495420 3.069586 0.000000 16 H 2.686464 3.702725 2.466305 3.042190 2.506981 17 H 2.797275 3.805915 3.148971 2.623725 3.063711 18 H 4.330661 5.055905 4.813344 4.575830 3.194669 19 H 4.196770 4.895747 4.349254 4.783131 2.558892 20 O 6.566952 7.351384 6.766428 6.901080 5.142066 21 H 8.188601 9.136420 8.185067 8.349502 7.146245 22 H 7.269831 8.292064 7.281754 7.231735 6.667483 23 H 7.227664 8.229698 7.026194 7.405984 6.405100 16 17 18 19 20 16 H 0.000000 17 H 1.760357 0.000000 18 H 3.070001 2.508933 0.000000 19 H 2.528546 3.076309 1.765996 0.000000 20 O 4.534925 4.550455 2.595318 2.649895 0.000000 21 H 5.726110 5.793945 4.675038 4.709301 2.579078 22 H 4.872968 4.652232 4.220715 4.583977 3.132848 23 H 4.587917 5.013439 4.569316 4.225242 3.126360 21 22 23 21 H 0.000000 22 H 1.789234 0.000000 23 H 1.788649 1.763935 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675331 -0.792877 0.299420 2 6 0 2.525751 0.127175 -0.043358 3 8 0 1.340948 -0.507953 0.106867 4 6 0 0.162463 0.274709 -0.194040 5 6 0 -1.048317 -0.608997 0.070936 6 6 0 -2.393839 0.040197 -0.309888 7 6 0 -2.699821 1.296541 0.521488 8 1 0 -3.673246 1.717991 0.244934 9 1 0 -2.734478 1.056522 1.592391 10 1 0 -1.950377 2.082770 0.379404 11 6 0 -3.530998 -0.983900 -0.178983 12 1 0 -4.490102 -0.550293 -0.485188 13 1 0 -3.347474 -1.868166 -0.800634 14 1 0 -3.635822 -1.322326 0.860031 15 1 0 -2.333802 0.340496 -1.367552 16 1 0 -0.922016 -1.539627 -0.497524 17 1 0 -1.062218 -0.891056 1.132984 18 1 0 0.173967 1.174930 0.427086 19 1 0 0.209145 0.596090 -1.240981 20 8 0 2.629711 1.278605 -0.406129 21 1 0 4.617405 -0.256995 0.179232 22 1 0 3.578599 -1.150604 1.329755 23 1 0 3.661721 -1.672037 -0.353298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2446394 0.5998810 0.5492188 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18458 -19.12974 -10.31128 -10.23750 -10.19539 Alpha occ. eigenvalues -- -10.19354 -10.18569 -10.17664 -10.17628 -1.09399 Alpha occ. eigenvalues -- -1.00706 -0.81611 -0.76559 -0.72399 -0.68497 Alpha occ. eigenvalues -- -0.63837 -0.56932 -0.55660 -0.49473 -0.48430 Alpha occ. eigenvalues -- -0.46695 -0.45627 -0.43572 -0.43343 -0.41482 Alpha occ. eigenvalues -- -0.40574 -0.38696 -0.38485 -0.37084 -0.35369 Alpha occ. eigenvalues -- -0.35071 -0.33164 -0.32678 -0.32500 -0.29508 Alpha occ. eigenvalues -- -0.26555 Alpha virt. eigenvalues -- 0.01733 0.07847 0.10760 0.11801 0.12363 Alpha virt. eigenvalues -- 0.13091 0.14041 0.14918 0.15807 0.16271 Alpha virt. eigenvalues -- 0.16775 0.17583 0.18469 0.19229 0.21224 Alpha virt. eigenvalues -- 0.21952 0.22767 0.24353 0.24470 0.27155 Alpha virt. eigenvalues -- 0.27505 0.30574 0.36787 0.49247 0.51191 Alpha virt. eigenvalues -- 0.51471 0.52671 0.52930 0.53807 0.56419 Alpha virt. eigenvalues -- 0.57290 0.59939 0.60296 0.63933 0.64146 Alpha virt. eigenvalues -- 0.66460 0.68968 0.69904 0.72152 0.72527 Alpha virt. eigenvalues -- 0.74179 0.78976 0.81019 0.83664 0.85033 Alpha virt. eigenvalues -- 0.85668 0.86405 0.86765 0.89334 0.89771 Alpha virt. eigenvalues -- 0.90664 0.91451 0.92277 0.92996 0.94139 Alpha virt. eigenvalues -- 0.94913 0.96478 0.97375 0.99101 1.00156 Alpha virt. eigenvalues -- 1.00667 1.04607 1.10291 1.15053 1.19037 Alpha virt. eigenvalues -- 1.22342 1.29618 1.37011 1.38666 1.42589 Alpha virt. eigenvalues -- 1.44058 1.47449 1.48806 1.50871 1.56908 Alpha virt. eigenvalues -- 1.65972 1.67311 1.69339 1.71604 1.78381 Alpha virt. eigenvalues -- 1.78652 1.80511 1.82207 1.83463 1.86404 Alpha virt. eigenvalues -- 1.90160 1.94072 1.94243 1.97321 1.98526 Alpha virt. eigenvalues -- 2.00177 2.02486 2.04865 2.06509 2.10046 Alpha virt. eigenvalues -- 2.12476 2.17065 2.19038 2.20206 2.23832 Alpha virt. eigenvalues -- 2.25368 2.28999 2.32604 2.34481 2.39172 Alpha virt. eigenvalues -- 2.44163 2.47044 2.50904 2.52110 2.64340 Alpha virt. eigenvalues -- 2.66140 2.68264 2.73126 2.73354 2.79665 Alpha virt. eigenvalues -- 2.95701 3.04164 3.14003 3.99831 4.09396 Alpha virt. eigenvalues -- 4.13809 4.17778 4.27374 4.28589 4.42169 Alpha virt. eigenvalues -- 4.47424 4.58758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249022 0.367376 -0.101017 0.006040 -0.000073 0.000003 2 C 0.367376 4.293082 0.248988 -0.013257 0.005341 -0.000029 3 O -0.101017 0.248988 8.296084 0.184478 -0.036963 0.002144 4 C 0.006040 -0.013257 0.184478 4.862602 0.364386 -0.035921 5 C -0.000073 0.005341 -0.036963 0.364386 5.074867 0.369790 6 C 0.000003 -0.000029 0.002144 -0.035921 0.369790 4.856842 7 C -0.000000 0.000003 0.000011 -0.003327 -0.048553 0.377476 8 H 0.000000 -0.000000 -0.000000 0.000110 0.004792 -0.029694 9 H -0.000000 -0.000000 -0.000008 -0.000442 -0.005656 -0.035050 10 H -0.000000 -0.000004 -0.000017 0.001841 -0.004653 -0.029014 11 C -0.000000 0.000001 -0.000038 0.003657 -0.045559 0.381495 12 H 0.000000 -0.000000 0.000000 -0.000131 0.004532 -0.029065 13 H -0.000000 0.000000 -0.000002 0.000011 -0.004017 -0.029656 14 H 0.000000 0.000000 -0.000000 0.000046 -0.005962 -0.034216 15 H -0.000000 -0.000003 -0.000017 -0.004975 -0.049241 0.379581 16 H -0.000021 -0.000053 0.002082 -0.036105 0.364922 -0.032786 17 H -0.000012 -0.000073 0.001909 -0.035213 0.361003 -0.032994 18 H 0.000232 -0.004222 -0.034079 0.370265 -0.036199 -0.002214 19 H 0.000140 -0.004224 -0.034041 0.370878 -0.042324 -0.000001 20 O -0.070605 0.570119 -0.079024 0.002328 0.001139 0.000012 21 H 0.359016 -0.023861 0.003472 -0.000187 0.000001 -0.000000 22 H 0.356430 -0.020736 0.002856 -0.000096 -0.000023 -0.000000 23 H 0.356876 -0.020874 0.002751 -0.000112 -0.000023 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000003 -0.000000 -0.000000 -0.000004 0.000001 -0.000000 3 O 0.000011 -0.000000 -0.000008 -0.000017 -0.000038 0.000000 4 C -0.003327 0.000110 -0.000442 0.001841 0.003657 -0.000131 5 C -0.048553 0.004792 -0.005656 -0.004653 -0.045559 0.004532 6 C 0.377476 -0.029694 -0.035050 -0.029014 0.381495 -0.029065 7 C 5.115535 0.370984 0.371996 0.371481 -0.054117 -0.003673 8 H 0.370984 0.573139 -0.030942 -0.029413 -0.004525 0.004414 9 H 0.371996 -0.030942 0.578993 -0.031534 -0.004995 -0.000223 10 H 0.371481 -0.029413 -0.031534 0.568551 0.004918 -0.000026 11 C -0.054117 -0.004525 -0.004995 0.004918 5.101633 0.370232 12 H -0.003673 0.004414 -0.000223 -0.000026 0.370232 0.575562 13 H 0.005184 -0.000008 -0.000051 -0.000181 0.370133 -0.029637 14 H -0.005365 -0.000222 0.004715 -0.000038 0.372777 -0.031436 15 H -0.048430 -0.003117 0.005828 -0.003449 -0.044763 -0.003464 16 H 0.005473 -0.000151 -0.000015 -0.000049 -0.005265 0.000035 17 H -0.007706 -0.000044 0.005455 -0.000075 -0.004202 -0.000072 18 H 0.002847 -0.000056 0.000301 0.002517 -0.000060 0.000004 19 H -0.000684 -0.000034 0.000071 0.000266 -0.000001 0.000002 20 O -0.000001 -0.000000 0.000000 -0.000007 0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 -0.000021 -0.000012 0.000232 2 C 0.000000 0.000000 -0.000003 -0.000053 -0.000073 -0.004222 3 O -0.000002 -0.000000 -0.000017 0.002082 0.001909 -0.034079 4 C 0.000011 0.000046 -0.004975 -0.036105 -0.035213 0.370265 5 C -0.004017 -0.005962 -0.049241 0.364922 0.361003 -0.036199 6 C -0.029656 -0.034216 0.379581 -0.032786 -0.032994 -0.002214 7 C 0.005184 -0.005365 -0.048430 0.005473 -0.007706 0.002847 8 H -0.000008 -0.000222 -0.003117 -0.000151 -0.000044 -0.000056 9 H -0.000051 0.004715 0.005828 -0.000015 0.005455 0.000301 10 H -0.000181 -0.000038 -0.003449 -0.000049 -0.000075 0.002517 11 C 0.370133 0.372777 -0.044763 -0.005265 -0.004202 -0.000060 12 H -0.029637 -0.031436 -0.003464 0.000035 -0.000072 0.000004 13 H 0.575959 -0.031276 -0.003355 0.004934 -0.000271 -0.000002 14 H -0.031276 0.579576 0.005771 -0.000301 0.004622 0.000003 15 H -0.003355 0.005771 0.635961 -0.003621 0.006303 -0.000299 16 H 0.004934 -0.000301 -0.003621 0.594683 -0.036997 0.005594 17 H -0.000271 0.004622 0.006303 -0.036997 0.598893 -0.006522 18 H -0.000002 0.000003 -0.000299 0.005594 -0.006522 0.581387 19 H -0.000004 0.000007 0.005728 -0.005889 0.005766 -0.046406 20 O -0.000000 -0.000000 -0.000001 -0.000010 -0.000010 0.007141 21 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 22 H 0.000000 0.000000 -0.000000 0.000004 0.000002 -0.000025 23 H 0.000000 0.000000 0.000000 0.000003 0.000003 0.000003 19 20 21 22 23 1 C 0.000140 -0.070605 0.359016 0.356430 0.356876 2 C -0.004224 0.570119 -0.023861 -0.020736 -0.020874 3 O -0.034041 -0.079024 0.003472 0.002856 0.002751 4 C 0.370878 0.002328 -0.000187 -0.000096 -0.000112 5 C -0.042324 0.001139 0.000001 -0.000023 -0.000023 6 C -0.000001 0.000012 -0.000000 -0.000000 -0.000000 7 C -0.000684 -0.000001 -0.000000 0.000000 -0.000000 8 H -0.000034 -0.000000 -0.000000 0.000000 -0.000000 9 H 0.000071 0.000000 0.000000 0.000000 0.000000 10 H 0.000266 -0.000007 0.000000 0.000000 0.000000 11 C -0.000001 0.000000 0.000000 -0.000000 -0.000000 12 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000004 -0.000000 0.000000 0.000000 0.000000 14 H 0.000007 -0.000000 -0.000000 0.000000 0.000000 15 H 0.005728 -0.000001 0.000000 -0.000000 0.000000 16 H -0.005889 -0.000010 0.000000 0.000004 0.000003 17 H 0.005766 -0.000010 0.000000 0.000002 0.000003 18 H -0.046406 0.007141 0.000011 -0.000025 0.000003 19 H 0.591928 0.005593 0.000010 0.000003 -0.000014 20 O 0.005593 8.027201 0.003684 0.001172 0.001107 21 H 0.000010 0.003684 0.521372 -0.022544 -0.022512 22 H 0.000003 0.001172 -0.022544 0.527549 -0.024701 23 H -0.000014 0.001107 -0.022512 -0.024701 0.527224 Mulliken charges: 1 1 C -0.523407 2 C 0.602427 3 O -0.459572 4 C -0.036879 5 C -0.271529 6 C -0.076704 7 C -0.449132 8 H 0.144767 9 H 0.141558 10 H 0.148889 11 C -0.441321 12 H 0.142945 13 H 0.142239 14 H 0.141302 15 H 0.125564 16 H 0.143535 17 H 0.140233 18 H 0.159780 19 H 0.153231 20 O -0.469839 21 H 0.181537 22 H 0.180108 23 H 0.180268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018506 2 C 0.602427 3 O -0.459572 4 C 0.276132 5 C 0.012240 6 C 0.048860 7 C -0.013919 11 C -0.014835 20 O -0.469839 Electronic spatial extent (au): = 2089.4979 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0762 Y= -1.6330 Z= 0.4437 Tot= 2.0054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3984 YY= -59.6290 ZZ= -55.2922 XY= -6.6581 XZ= 2.3615 YZ= 1.2788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0415 YY= -3.1891 ZZ= 1.1476 XY= -6.6581 XZ= 2.3615 YZ= 1.2788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.2546 YYY= -2.9019 ZZZ= -0.1728 XYY= -1.5607 XXY= -18.0847 XXZ= 5.3787 XZZ= 6.6477 YZZ= -0.7321 YYZ= 0.1931 XYZ= 3.7080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2228.6670 YYYY= -341.3120 ZZZZ= -122.4801 XXXY= -61.8870 XXXZ= 22.9715 YYYX= -6.5258 YYYZ= 2.2579 ZZZX= -1.9448 ZZZY= -4.5997 XXYY= -464.3527 XXZZ= -402.8043 YYZZ= -76.6350 XXYZ= 5.0683 YYXZ= 4.5271 ZZXY= 1.1995 N-N= 4.596530985468D+02 E-N=-1.909860786369D+03 KE= 4.216398895345D+02 B after Tr= 0.044156 0.018902 -0.020596 Rot= 0.999998 -0.001471 0.001299 0.000881 Ang= -0.25 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,7,B9,6,A8,5,D7,0 C,6,B10,5,A9,4,D8,0 H,11,B11,6,A10,5,D9,0 H,11,B12,6,A11,5,D10,0 H,11,B13,6,A12,5,D11,0 H,6,B14,5,A13,4,D12,0 H,5,B15,4,A14,3,D13,0 H,5,B16,4,A15,3,D14,0 H,4,B17,5,A16,6,D15,0 H,4,B18,5,A17,6,D16,0 O,2,B19,1,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.51179634 B2=1.35266874 B3=1.44635112 B4=1.52221422 B5=1.54172314 B6=1.53727322 B7=1.09620233 B8=1.09801851 B9=1.09544912 B10=1.53591725 B11=1.09620155 B12=1.09638442 B13=1.09775653 B14=1.10110732 B15=1.09780278 B16=1.09895204 B17=1.0937678 B18=1.09615331 B19=1.21169354 B20=1.0904672 B21=1.09495014 B22=1.09505587 A1=110.80005057 A2=115.88060431 A3=107.32161099 A4=113.99950725 A5=112.59762908 A6=110.76378137 A7=110.79920236 A8=112.34878814 A9=110.1414861 A10=111.11445938 A11=111.43894389 A12=110.91138989 A13=107.72936026 A14=108.08859883 A15=109.10443882 A16=112.78815642 A17=111.73661943 A18=125.51781899 A19=109.44287167 A20=110.18210089 A21=110.12067811 D1=-179.97666962 D2=-178.62050648 D3=-175.35964634 D4=-63.35199129 D5=-178.51829172 D6=-59.20505867 D7=61.3859253 D8=172.72106602 D9=-177.69859379 D10=-57.34672755 D11=62.6311389 D12=55.5084559 D13=-53.70406026 D14=61.74151276 D15=65.09680457 D16=-56.13718735 D17=-179.93571953 D18=-179.51840804 D19=-58.55017388 D20=59.6281241 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C7H14O2\BESSELMAN\18-Jan-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H14O2 isoamyl ace tate\\0,1\C,0.202008732,-0.0796557193,0.1558585603\C,0.0106812721,-0.0 252819442,1.6545131085\O,1.2042285926,0.0009225735,2.290493316\C,1.148 9572982,0.0531129844,3.7348453493\C,2.583237618,0.110276408,4.24150936 71\C,2.708393716,0.0566202605,5.7772070007\C,2.0547969362,1.2657256145 ,6.4657449047\H,2.18392905,1.2105276777,7.5529144592\H,2.5129521161,2. 2034328073,6.1245064258\H,0.979387508,1.3274470565,6.2665118994\C,4.18 47068192,-0.0631214608,6.1836591372\H,4.2894118264,-0.1435054816,7.271 8838862\H,4.6537569307,-0.9462806883,5.7341254075\H,4.7531387383,0.818 1911059,5.8592477894\H,2.1908627656,-0.8511962264,6.1242923855\H,3.133 1155876,-0.7332259284,3.8041205652\H,3.0618703389,1.0246681653,3.86402 55563\H,0.5603427455,0.9265391037,4.0297821722\H,0.6242096855,-0.83686 01416,4.1010964356\O,-1.0567102916,-0.0080330465,2.2277311875\H,-0.772 0499168,-0.0913337608,-0.3342353891\H,0.7795678666,0.7867006689,-0.182 9154912\H,0.7675583717,-0.9760505685,-0.1194181018\\Version=ES64L-G16R evC.01\State=1-A\HF=-425.6476687\RMSD=3.554e-09\RMSF=2.400e-06\Dipole= 0.7888865,-0.0090928,-0.0085276\Quadrupole=-6.1893311,1.0902657,5.0990 655,-0.1633229,-0.1979892,0.0507983\PG=C01 [X(C7H14O2)]\\@ The archive entry for this job was punched. LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 46 minutes 40.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 56.9 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 16:14:11 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/556905/Gau-28864.chk" ----------------------- C7H14O2 isoamyl acetate ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.202008732,-0.0796557193,0.1558585603 C,0,0.0106812721,-0.0252819442,1.6545131085 O,0,1.2042285926,0.0009225735,2.290493316 C,0,1.1489572982,0.0531129844,3.7348453493 C,0,2.583237618,0.110276408,4.2415093671 C,0,2.708393716,0.0566202605,5.7772070007 C,0,2.0547969362,1.2657256145,6.4657449047 H,0,2.18392905,1.2105276777,7.5529144592 H,0,2.5129521161,2.2034328073,6.1245064258 H,0,0.979387508,1.3274470565,6.2665118994 C,0,4.1847068192,-0.0631214608,6.1836591372 H,0,4.2894118264,-0.1435054816,7.2718838862 H,0,4.6537569307,-0.9462806883,5.7341254075 H,0,4.7531387383,0.8181911059,5.8592477894 H,0,2.1908627656,-0.8511962264,6.1242923855 H,0,3.1331155876,-0.7332259284,3.8041205652 H,0,3.0618703389,1.0246681653,3.8640255563 H,0,0.5603427455,0.9265391037,4.0297821722 H,0,0.6242096855,-0.8368601416,4.1010964356 O,0,-1.0567102916,-0.0080330465,2.2277311875 H,0,-0.7720499168,-0.0913337608,-0.3342353891 H,0,0.7795678666,0.7867006689,-0.1829154912 H,0,0.7675583717,-0.9760505685,-0.1194181018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3527 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.2117 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4464 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5222 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.0938 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.0962 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5417 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.099 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.5373 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.5359 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1011 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.098 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0962 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0964 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0978 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 109.4429 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 110.1821 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.1207 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 109.9126 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 109.8512 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.307 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8001 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 125.5178 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 123.6821 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.8806 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 107.3216 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 108.5819 calculate D2E/DX2 analytically ! ! A13 A(3,4,19) 108.8238 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 112.7882 calculate D2E/DX2 analytically ! ! A15 A(5,4,19) 111.7366 calculate D2E/DX2 analytically ! ! A16 A(18,4,19) 107.4952 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 113.9995 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 108.0886 calculate D2E/DX2 analytically ! ! A19 A(4,5,17) 109.1044 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 109.2361 calculate D2E/DX2 analytically ! ! A21 A(6,5,17) 109.6183 calculate D2E/DX2 analytically ! ! A22 A(16,5,17) 106.5173 calculate D2E/DX2 analytically ! ! A23 A(5,6,7) 112.5976 calculate D2E/DX2 analytically ! ! A24 A(5,6,11) 110.1415 calculate D2E/DX2 analytically ! ! A25 A(5,6,15) 107.7294 calculate D2E/DX2 analytically ! ! A26 A(7,6,11) 110.5765 calculate D2E/DX2 analytically ! ! A27 A(7,6,15) 107.9051 calculate D2E/DX2 analytically ! ! A28 A(11,6,15) 107.7027 calculate D2E/DX2 analytically ! ! A29 A(6,7,8) 110.7638 calculate D2E/DX2 analytically ! ! A30 A(6,7,9) 110.7992 calculate D2E/DX2 analytically ! ! A31 A(6,7,10) 112.3488 calculate D2E/DX2 analytically ! ! A32 A(8,7,9) 107.5817 calculate D2E/DX2 analytically ! ! A33 A(8,7,10) 107.3889 calculate D2E/DX2 analytically ! ! A34 A(9,7,10) 107.7572 calculate D2E/DX2 analytically ! ! A35 A(6,11,12) 111.1145 calculate D2E/DX2 analytically ! ! A36 A(6,11,13) 111.4389 calculate D2E/DX2 analytically ! ! A37 A(6,11,14) 110.9114 calculate D2E/DX2 analytically ! ! A38 A(12,11,13) 107.8845 calculate D2E/DX2 analytically ! ! A39 A(12,11,14) 107.6249 calculate D2E/DX2 analytically ! ! A40 A(13,11,14) 107.698 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) -179.5184 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,20) 0.5459 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) -58.5502 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,20) 121.5141 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) 59.6281 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,20) -120.3076 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9767 calculate D2E/DX2 analytically ! ! D8 D(20,2,3,4) -0.0395 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -178.6205 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,18) -56.4197 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,19) 60.3037 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) -175.3596 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,16) -53.7041 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,17) 61.7415 calculate D2E/DX2 analytically ! ! D15 D(18,4,5,6) 65.0968 calculate D2E/DX2 analytically ! ! D16 D(18,4,5,16) -173.2476 calculate D2E/DX2 analytically ! ! D17 D(18,4,5,17) -57.802 calculate D2E/DX2 analytically ! ! D18 D(19,4,5,6) -56.1372 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,16) 65.5184 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,17) -179.036 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) -63.352 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,11) 172.7211 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,15) 55.5085 calculate D2E/DX2 analytically ! ! D24 D(16,5,6,7) 175.629 calculate D2E/DX2 analytically ! ! D25 D(16,5,6,11) 51.702 calculate D2E/DX2 analytically ! ! D26 D(16,5,6,15) -65.5106 calculate D2E/DX2 analytically ! ! D27 D(17,5,6,7) 59.2662 calculate D2E/DX2 analytically ! ! D28 D(17,5,6,11) -64.6608 calculate D2E/DX2 analytically ! ! D29 D(17,5,6,15) 178.1266 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,8) -178.5183 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,9) -59.2051 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 61.3859 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) -54.8324 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,9) 64.4808 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,10) -174.9282 calculate D2E/DX2 analytically ! ! D36 D(15,6,7,8) 62.724 calculate D2E/DX2 analytically ! ! D37 D(15,6,7,9) -177.9628 calculate D2E/DX2 analytically ! ! D38 D(15,6,7,10) -57.3718 calculate D2E/DX2 analytically ! ! D39 D(5,6,11,12) -177.6986 calculate D2E/DX2 analytically ! ! D40 D(5,6,11,13) -57.3467 calculate D2E/DX2 analytically ! ! D41 D(5,6,11,14) 62.6311 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,12) 57.2112 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,13) 177.5631 calculate D2E/DX2 analytically ! ! D44 D(7,6,11,14) -62.4591 calculate D2E/DX2 analytically ! ! D45 D(15,6,11,12) -60.4694 calculate D2E/DX2 analytically ! ! D46 D(15,6,11,13) 59.8824 calculate D2E/DX2 analytically ! ! D47 D(15,6,11,14) 179.8603 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 0.202009 -0.079656 0.155859 2 6 0 0.010681 -0.025282 1.654513 3 8 0 1.204229 0.000923 2.290493 4 6 0 1.148957 0.053113 3.734845 5 6 0 2.583238 0.110276 4.241509 6 6 0 2.708394 0.056620 5.777207 7 6 0 2.054797 1.265726 6.465745 8 1 0 2.183929 1.210528 7.552914 9 1 0 2.512952 2.203433 6.124506 10 1 0 0.979388 1.327447 6.266512 11 6 0 4.184707 -0.063121 6.183659 12 1 0 4.289412 -0.143505 7.271884 13 1 0 4.653757 -0.946281 5.734125 14 1 0 4.753139 0.818191 5.859248 15 1 0 2.190863 -0.851196 6.124292 16 1 0 3.133116 -0.733226 3.804121 17 1 0 3.061870 1.024668 3.864026 18 1 0 0.560343 0.926539 4.029782 19 1 0 0.624210 -0.836860 4.101096 20 8 0 -1.056710 -0.008033 2.227731 21 1 0 -0.772050 -0.091334 -0.334235 22 1 0 0.779568 0.786701 -0.182915 23 1 0 0.767558 -0.976051 -0.119418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511796 0.000000 3 O 2.359577 1.352669 0.000000 4 C 3.704522 2.372678 1.446351 0.000000 5 C 4.732744 3.650886 2.391671 1.522214 0.000000 6 C 6.156305 4.927572 3.797734 2.569649 1.541723 7 C 6.712491 5.384520 4.444763 3.122305 2.561550 8 H 7.765888 6.406354 5.487808 4.121702 3.512179 9 H 6.795418 5.586535 4.611232 3.492111 2.816367 10 H 6.318571 4.902938 4.197493 2.839369 2.855604 11 C 7.224717 6.159309 4.903478 3.902047 2.523235 12 H 8.206629 7.062320 5.861183 4.734106 3.486919 13 H 7.189309 6.248970 4.965384 4.156865 2.762475 14 H 7.351705 6.393915 5.098892 4.253064 2.797623 15 H 6.338219 5.041255 4.049391 2.759130 2.150177 16 H 4.725289 3.856370 2.559423 2.135418 1.097803 17 H 4.811324 3.910767 2.641002 2.149382 1.098952 18 H 4.018472 2.617249 2.072795 1.093768 2.191624 19 H 4.039371 2.649688 2.077639 1.096153 2.180499 20 O 2.425316 1.211694 2.261828 2.672097 4.161553 21 H 1.090467 2.138259 3.286851 4.502061 5.677679 22 H 1.094950 2.150964 2.629740 4.002930 4.825589 23 H 1.095056 2.150269 2.636822 4.007492 4.847111 6 7 8 9 10 6 C 0.000000 7 C 1.537273 0.000000 8 H 2.181674 1.096202 0.000000 9 H 2.183488 1.098019 1.770442 0.000000 10 H 2.200882 1.095449 1.766189 1.771817 0.000000 11 C 1.535917 2.526247 2.738641 2.817007 3.494942 12 H 2.184886 2.762118 2.519016 3.159178 3.759087 13 H 2.189088 3.490391 3.749649 3.828334 4.353649 14 H 2.183507 2.801638 3.102140 2.647205 3.829674 15 H 1.101107 2.148595 2.508329 3.071563 2.496875 16 H 2.167329 3.498974 4.328116 3.793779 3.866302 17 H 2.173091 2.800223 3.796475 2.607790 3.193799 18 H 2.902477 2.877908 3.889620 3.135444 2.310689 19 H 2.819836 3.472608 4.305760 4.111559 3.082110 20 O 5.174840 5.409686 6.351709 5.728693 4.716031 21 H 7.034565 7.488151 8.522898 7.600825 6.974979 22 H 6.306857 6.786778 7.873686 6.692931 6.475141 23 H 6.293126 7.074384 8.102587 7.220949 6.791986 11 12 13 14 15 11 C 0.000000 12 H 1.096202 0.000000 13 H 1.096384 1.772540 0.000000 14 H 1.097757 1.770718 1.771692 0.000000 15 H 2.144761 2.494334 2.495420 3.069586 0.000000 16 H 2.686464 3.702725 2.466305 3.042190 2.506981 17 H 2.797275 3.805915 3.148971 2.623725 3.063711 18 H 4.330661 5.055905 4.813344 4.575830 3.194669 19 H 4.196770 4.895747 4.349254 4.783131 2.558892 20 O 6.566952 7.351384 6.766428 6.901080 5.142066 21 H 8.188601 9.136420 8.185067 8.349502 7.146245 22 H 7.269831 8.292064 7.281754 7.231735 6.667483 23 H 7.227664 8.229698 7.026194 7.405984 6.405100 16 17 18 19 20 16 H 0.000000 17 H 1.760357 0.000000 18 H 3.070001 2.508933 0.000000 19 H 2.528546 3.076309 1.765996 0.000000 20 O 4.534925 4.550455 2.595318 2.649895 0.000000 21 H 5.726110 5.793945 4.675038 4.709301 2.579078 22 H 4.872968 4.652232 4.220715 4.583977 3.132848 23 H 4.587917 5.013439 4.569316 4.225242 3.126360 21 22 23 21 H 0.000000 22 H 1.789234 0.000000 23 H 1.788649 1.763935 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.675331 -0.792877 0.299420 2 6 0 2.525751 0.127175 -0.043358 3 8 0 1.340948 -0.507953 0.106867 4 6 0 0.162463 0.274709 -0.194040 5 6 0 -1.048317 -0.608997 0.070936 6 6 0 -2.393839 0.040197 -0.309888 7 6 0 -2.699821 1.296541 0.521488 8 1 0 -3.673246 1.717991 0.244934 9 1 0 -2.734478 1.056522 1.592391 10 1 0 -1.950377 2.082770 0.379404 11 6 0 -3.530998 -0.983900 -0.178983 12 1 0 -4.490102 -0.550293 -0.485188 13 1 0 -3.347474 -1.868166 -0.800634 14 1 0 -3.635822 -1.322326 0.860031 15 1 0 -2.333802 0.340496 -1.367552 16 1 0 -0.922016 -1.539627 -0.497524 17 1 0 -1.062218 -0.891056 1.132984 18 1 0 0.173967 1.174930 0.427086 19 1 0 0.209145 0.596090 -1.240981 20 8 0 2.629711 1.278605 -0.406129 21 1 0 4.617405 -0.256995 0.179232 22 1 0 3.578599 -1.150604 1.329755 23 1 0 3.661721 -1.672037 -0.353298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2446394 0.5998810 0.5492188 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 459.6530985468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 3.26D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Initial guess from the checkpoint file: "/scratch/webmo-13362/556905/Gau-28864.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) = -425.647668731 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 163 NOA= 36 NOB= 36 NVA= 127 NVB= 127 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=101188818. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.35D-15 1.39D-09 XBig12= 5.31D+01 2.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.35D-15 1.39D-09 XBig12= 1.06D+01 9.72D-01. 69 vectors produced by pass 2 Test12= 6.35D-15 1.39D-09 XBig12= 6.79D-02 3.77D-02. 69 vectors produced by pass 3 Test12= 6.35D-15 1.39D-09 XBig12= 1.37D-04 1.34D-03. 69 vectors produced by pass 4 Test12= 6.35D-15 1.39D-09 XBig12= 1.70D-07 5.80D-05. 27 vectors produced by pass 5 Test12= 6.35D-15 1.39D-09 XBig12= 1.04D-10 1.26D-06. 3 vectors produced by pass 6 Test12= 6.35D-15 1.39D-09 XBig12= 6.59D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 375 with 72 vectors. Isotropic polarizability for W= 0.000000 80.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18458 -19.12974 -10.31128 -10.23750 -10.19539 Alpha occ. eigenvalues -- -10.19354 -10.18569 -10.17664 -10.17628 -1.09399 Alpha occ. eigenvalues -- -1.00706 -0.81611 -0.76559 -0.72399 -0.68497 Alpha occ. eigenvalues -- -0.63837 -0.56932 -0.55660 -0.49473 -0.48430 Alpha occ. eigenvalues -- -0.46695 -0.45627 -0.43572 -0.43343 -0.41482 Alpha occ. eigenvalues -- -0.40574 -0.38696 -0.38485 -0.37084 -0.35369 Alpha occ. eigenvalues -- -0.35071 -0.33164 -0.32678 -0.32500 -0.29508 Alpha occ. eigenvalues -- -0.26556 Alpha virt. eigenvalues -- 0.01733 0.07847 0.10760 0.11801 0.12363 Alpha virt. eigenvalues -- 0.13091 0.14041 0.14918 0.15807 0.16271 Alpha virt. eigenvalues -- 0.16775 0.17583 0.18469 0.19229 0.21224 Alpha virt. eigenvalues -- 0.21952 0.22767 0.24353 0.24470 0.27155 Alpha virt. eigenvalues -- 0.27505 0.30574 0.36787 0.49247 0.51191 Alpha virt. eigenvalues -- 0.51471 0.52671 0.52930 0.53807 0.56419 Alpha virt. eigenvalues -- 0.57290 0.59939 0.60296 0.63933 0.64146 Alpha virt. eigenvalues -- 0.66460 0.68968 0.69904 0.72152 0.72527 Alpha virt. eigenvalues -- 0.74179 0.78976 0.81019 0.83664 0.85033 Alpha virt. eigenvalues -- 0.85668 0.86405 0.86765 0.89334 0.89771 Alpha virt. eigenvalues -- 0.90664 0.91451 0.92277 0.92996 0.94139 Alpha virt. eigenvalues -- 0.94913 0.96478 0.97375 0.99101 1.00156 Alpha virt. eigenvalues -- 1.00667 1.04607 1.10291 1.15053 1.19037 Alpha virt. eigenvalues -- 1.22342 1.29618 1.37011 1.38666 1.42589 Alpha virt. eigenvalues -- 1.44058 1.47449 1.48806 1.50871 1.56908 Alpha virt. eigenvalues -- 1.65972 1.67311 1.69339 1.71604 1.78381 Alpha virt. eigenvalues -- 1.78652 1.80511 1.82207 1.83463 1.86404 Alpha virt. eigenvalues -- 1.90160 1.94072 1.94243 1.97321 1.98526 Alpha virt. eigenvalues -- 2.00177 2.02486 2.04865 2.06509 2.10046 Alpha virt. eigenvalues -- 2.12476 2.17065 2.19038 2.20206 2.23832 Alpha virt. eigenvalues -- 2.25368 2.28999 2.32604 2.34481 2.39172 Alpha virt. eigenvalues -- 2.44163 2.47044 2.50904 2.52110 2.64340 Alpha virt. eigenvalues -- 2.66140 2.68264 2.73126 2.73354 2.79665 Alpha virt. eigenvalues -- 2.95701 3.04164 3.14003 3.99831 4.09396 Alpha virt. eigenvalues -- 4.13809 4.17778 4.27374 4.28589 4.42169 Alpha virt. eigenvalues -- 4.47424 4.58758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249022 0.367376 -0.101017 0.006040 -0.000073 0.000003 2 C 0.367376 4.293082 0.248988 -0.013257 0.005341 -0.000029 3 O -0.101017 0.248988 8.296085 0.184478 -0.036963 0.002144 4 C 0.006040 -0.013257 0.184478 4.862602 0.364386 -0.035921 5 C -0.000073 0.005341 -0.036963 0.364386 5.074867 0.369790 6 C 0.000003 -0.000029 0.002144 -0.035921 0.369790 4.856841 7 C -0.000000 0.000003 0.000011 -0.003327 -0.048553 0.377476 8 H 0.000000 -0.000000 -0.000000 0.000110 0.004792 -0.029694 9 H -0.000000 -0.000000 -0.000008 -0.000442 -0.005656 -0.035050 10 H -0.000000 -0.000004 -0.000017 0.001841 -0.004653 -0.029014 11 C -0.000000 0.000001 -0.000038 0.003657 -0.045559 0.381495 12 H 0.000000 -0.000000 0.000000 -0.000131 0.004532 -0.029065 13 H -0.000000 0.000000 -0.000002 0.000011 -0.004017 -0.029656 14 H 0.000000 0.000000 -0.000000 0.000046 -0.005962 -0.034216 15 H -0.000000 -0.000003 -0.000017 -0.004975 -0.049241 0.379581 16 H -0.000021 -0.000053 0.002082 -0.036105 0.364922 -0.032786 17 H -0.000012 -0.000073 0.001909 -0.035213 0.361003 -0.032994 18 H 0.000232 -0.004222 -0.034079 0.370265 -0.036199 -0.002214 19 H 0.000140 -0.004224 -0.034041 0.370878 -0.042324 -0.000001 20 O -0.070605 0.570119 -0.079024 0.002328 0.001139 0.000012 21 H 0.359016 -0.023861 0.003472 -0.000187 0.000001 -0.000000 22 H 0.356430 -0.020736 0.002856 -0.000096 -0.000023 -0.000000 23 H 0.356876 -0.020874 0.002751 -0.000112 -0.000023 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000003 -0.000000 -0.000000 -0.000004 0.000001 -0.000000 3 O 0.000011 -0.000000 -0.000008 -0.000017 -0.000038 0.000000 4 C -0.003327 0.000110 -0.000442 0.001841 0.003657 -0.000131 5 C -0.048553 0.004792 -0.005656 -0.004653 -0.045559 0.004532 6 C 0.377476 -0.029694 -0.035050 -0.029014 0.381495 -0.029065 7 C 5.115535 0.370984 0.371996 0.371481 -0.054117 -0.003673 8 H 0.370984 0.573139 -0.030942 -0.029413 -0.004525 0.004414 9 H 0.371996 -0.030942 0.578993 -0.031534 -0.004995 -0.000223 10 H 0.371481 -0.029413 -0.031534 0.568551 0.004918 -0.000026 11 C -0.054117 -0.004525 -0.004995 0.004918 5.101633 0.370232 12 H -0.003673 0.004414 -0.000223 -0.000026 0.370232 0.575562 13 H 0.005184 -0.000008 -0.000051 -0.000181 0.370133 -0.029637 14 H -0.005365 -0.000222 0.004715 -0.000038 0.372777 -0.031436 15 H -0.048430 -0.003117 0.005828 -0.003449 -0.044763 -0.003464 16 H 0.005473 -0.000151 -0.000015 -0.000049 -0.005265 0.000035 17 H -0.007706 -0.000044 0.005455 -0.000075 -0.004202 -0.000072 18 H 0.002847 -0.000056 0.000301 0.002517 -0.000060 0.000004 19 H -0.000684 -0.000034 0.000071 0.000266 -0.000001 0.000002 20 O -0.000001 -0.000000 0.000000 -0.000007 0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 -0.000000 -0.000021 -0.000012 0.000232 2 C 0.000000 0.000000 -0.000003 -0.000053 -0.000073 -0.004222 3 O -0.000002 -0.000000 -0.000017 0.002082 0.001909 -0.034079 4 C 0.000011 0.000046 -0.004975 -0.036105 -0.035213 0.370265 5 C -0.004017 -0.005962 -0.049241 0.364922 0.361003 -0.036199 6 C -0.029656 -0.034216 0.379581 -0.032786 -0.032994 -0.002214 7 C 0.005184 -0.005365 -0.048430 0.005473 -0.007706 0.002847 8 H -0.000008 -0.000222 -0.003117 -0.000151 -0.000044 -0.000056 9 H -0.000051 0.004715 0.005828 -0.000015 0.005455 0.000301 10 H -0.000181 -0.000038 -0.003449 -0.000049 -0.000075 0.002517 11 C 0.370133 0.372777 -0.044763 -0.005265 -0.004202 -0.000060 12 H -0.029637 -0.031436 -0.003464 0.000035 -0.000072 0.000004 13 H 0.575959 -0.031276 -0.003355 0.004934 -0.000271 -0.000002 14 H -0.031276 0.579576 0.005771 -0.000301 0.004622 0.000003 15 H -0.003355 0.005771 0.635961 -0.003621 0.006303 -0.000299 16 H 0.004934 -0.000301 -0.003621 0.594683 -0.036997 0.005594 17 H -0.000271 0.004622 0.006303 -0.036997 0.598893 -0.006522 18 H -0.000002 0.000003 -0.000299 0.005594 -0.006522 0.581387 19 H -0.000004 0.000007 0.005728 -0.005889 0.005766 -0.046406 20 O -0.000000 -0.000000 -0.000001 -0.000010 -0.000010 0.007141 21 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 22 H 0.000000 0.000000 -0.000000 0.000004 0.000002 -0.000025 23 H 0.000000 0.000000 0.000000 0.000003 0.000003 0.000003 19 20 21 22 23 1 C 0.000140 -0.070605 0.359016 0.356430 0.356876 2 C -0.004224 0.570119 -0.023861 -0.020736 -0.020874 3 O -0.034041 -0.079024 0.003472 0.002856 0.002751 4 C 0.370878 0.002328 -0.000187 -0.000096 -0.000112 5 C -0.042324 0.001139 0.000001 -0.000023 -0.000023 6 C -0.000001 0.000012 -0.000000 -0.000000 -0.000000 7 C -0.000684 -0.000001 -0.000000 0.000000 -0.000000 8 H -0.000034 -0.000000 -0.000000 0.000000 -0.000000 9 H 0.000071 0.000000 0.000000 0.000000 0.000000 10 H 0.000266 -0.000007 0.000000 0.000000 0.000000 11 C -0.000001 0.000000 0.000000 -0.000000 -0.000000 12 H 0.000002 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000004 -0.000000 0.000000 0.000000 0.000000 14 H 0.000007 -0.000000 -0.000000 0.000000 0.000000 15 H 0.005728 -0.000001 0.000000 -0.000000 0.000000 16 H -0.005889 -0.000010 0.000000 0.000004 0.000003 17 H 0.005766 -0.000010 0.000000 0.000002 0.000003 18 H -0.046406 0.007141 0.000011 -0.000025 0.000003 19 H 0.591928 0.005593 0.000010 0.000003 -0.000014 20 O 0.005593 8.027201 0.003684 0.001172 0.001107 21 H 0.000010 0.003684 0.521372 -0.022544 -0.022512 22 H 0.000003 0.001172 -0.022544 0.527549 -0.024701 23 H -0.000014 0.001107 -0.022512 -0.024701 0.527224 Mulliken charges: 1 1 C -0.523407 2 C 0.602427 3 O -0.459572 4 C -0.036879 5 C -0.271529 6 C -0.076704 7 C -0.449132 8 H 0.144766 9 H 0.141558 10 H 0.148889 11 C -0.441322 12 H 0.142945 13 H 0.142239 14 H 0.141302 15 H 0.125564 16 H 0.143535 17 H 0.140233 18 H 0.159780 19 H 0.153231 20 O -0.469839 21 H 0.181537 22 H 0.180108 23 H 0.180268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018506 2 C 0.602427 3 O -0.459572 4 C 0.276132 5 C 0.012240 6 C 0.048860 7 C -0.013919 11 C -0.014835 20 O -0.469839 APT charges: 1 1 C -0.075963 2 C 1.167596 3 O -0.931496 4 C 0.542784 5 C 0.065656 6 C 0.160084 7 C 0.055084 8 H -0.030183 9 H -0.022447 10 H -0.023055 11 C 0.072338 12 H -0.037493 13 H -0.029008 14 H -0.024550 15 H -0.076022 16 H -0.036817 17 H -0.035190 18 H -0.039630 19 H -0.051608 20 O -0.698849 21 H 0.009733 22 H 0.019497 23 H 0.019539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027194 2 C 1.167596 3 O -0.931496 4 C 0.451546 5 C -0.006352 6 C 0.084063 7 C -0.020602 11 C -0.018713 20 O -0.698849 Electronic spatial extent (au): = 2089.4979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0762 Y= -1.6330 Z= 0.4437 Tot= 2.0054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3984 YY= -59.6290 ZZ= -55.2922 XY= -6.6581 XZ= 2.3615 YZ= 1.2788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0415 YY= -3.1891 ZZ= 1.1476 XY= -6.6581 XZ= 2.3615 YZ= 1.2788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.2546 YYY= -2.9019 ZZZ= -0.1728 XYY= -1.5607 XXY= -18.0847 XXZ= 5.3787 XZZ= 6.6477 YZZ= -0.7321 YYZ= 0.1931 XYZ= 3.7080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2228.6670 YYYY= -341.3120 ZZZZ= -122.4802 XXXY= -61.8870 XXXZ= 22.9715 YYYX= -6.5258 YYYZ= 2.2579 ZZZX= -1.9448 ZZZY= -4.5997 XXYY= -464.3527 XXZZ= -402.8043 YYZZ= -76.6350 XXYZ= 5.0683 YYXZ= 4.5271 ZZXY= 1.1995 N-N= 4.596530985468D+02 E-N=-1.909860788377D+03 KE= 4.216398907631D+02 Exact polarizability: 98.774 -0.196 76.871 0.704 -1.716 65.594 Approx polarizability: 109.620 3.130 114.556 -0.434 -6.471 97.275 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 --- -2.0581 -0.0007 -0.0003 0.0004 1.4497 7.3137 Low frequencies --- 32.3236 49.1612 59.2645 Diagonal vibrational polarizability: 20.4982832 8.6640587 49.1217516 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 -- 32.3211 49.1560 59.2642 Red. masses -- 2.9506 2.4961 1.2954 Frc consts -- 0.0018 0.0036 0.0027 IR Inten -- 1.7910 0.2836 0.0254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.02 -0.06 -0.18 -0.00 0.02 0.07 2 6 -0.01 0.01 0.04 0.01 -0.01 -0.01 -0.00 0.00 0.01 3 8 0.00 -0.04 -0.13 0.00 0.04 0.13 -0.00 0.01 0.02 4 6 -0.00 -0.04 -0.08 -0.00 0.05 0.18 0.00 -0.02 -0.07 5 6 -0.00 -0.02 -0.00 0.00 0.03 0.11 -0.00 0.00 -0.02 6 6 -0.01 -0.04 -0.01 0.02 -0.02 -0.02 -0.00 0.02 0.01 7 6 0.06 0.07 -0.15 -0.07 0.02 -0.11 0.00 -0.02 0.06 8 1 0.04 0.04 -0.14 -0.06 -0.01 -0.20 0.01 0.00 0.08 9 1 0.12 0.20 -0.12 -0.15 0.07 -0.10 0.00 -0.06 0.05 10 1 0.05 0.04 -0.30 -0.07 0.02 -0.09 0.01 -0.01 0.10 11 6 -0.02 -0.01 0.17 0.03 -0.03 -0.06 -0.00 0.01 -0.01 12 1 -0.03 -0.03 0.15 0.04 -0.07 -0.16 -0.01 0.03 0.03 13 1 -0.06 -0.09 0.28 0.10 -0.06 -0.00 -0.02 0.04 -0.05 14 1 0.02 0.13 0.22 -0.05 0.02 -0.05 0.02 -0.04 -0.03 15 1 -0.06 -0.17 -0.05 0.09 -0.07 -0.03 -0.01 0.05 0.02 16 1 -0.02 -0.05 0.05 0.07 0.02 0.12 -0.03 -0.01 0.00 17 1 0.02 0.04 0.01 -0.08 0.04 0.11 0.03 0.03 -0.01 18 1 0.03 -0.03 -0.09 -0.01 0.01 0.25 -0.01 0.04 -0.15 19 1 -0.05 -0.05 -0.08 0.01 0.13 0.21 0.02 -0.11 -0.10 20 8 -0.02 0.07 0.23 0.01 -0.01 -0.03 0.01 -0.02 -0.07 21 1 -0.02 0.08 0.23 0.00 0.02 0.07 -0.03 0.17 0.57 22 1 -0.13 -0.35 -0.20 -0.06 -0.41 -0.31 -0.30 -0.41 -0.11 23 1 0.16 0.19 -0.35 0.12 0.16 -0.48 0.32 0.28 -0.29 4 5 6 A A A Frequencies -- 97.9790 114.5524 185.8082 Red. masses -- 3.7053 2.0245 2.7575 Frc consts -- 0.0210 0.0157 0.0561 IR Inten -- 1.2313 0.2765 4.2608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.17 0.04 0.04 0.03 -0.03 0.00 -0.04 -0.13 2 6 0.04 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.03 0.09 3 8 -0.03 0.10 -0.08 0.02 -0.06 -0.07 -0.01 0.08 0.24 4 6 0.01 0.15 -0.10 0.01 -0.08 -0.08 0.01 -0.05 -0.17 5 6 0.03 0.15 0.00 -0.01 0.04 0.20 -0.00 -0.01 -0.06 6 6 -0.05 0.00 0.02 0.03 0.02 0.05 -0.01 0.00 -0.03 7 6 -0.19 -0.03 0.02 -0.08 0.02 0.02 0.03 -0.02 0.02 8 1 -0.21 -0.12 -0.01 0.02 0.10 -0.20 0.01 -0.02 0.09 9 1 -0.20 -0.04 0.01 -0.35 -0.02 0.00 0.10 -0.04 0.01 10 1 -0.25 0.03 0.05 0.02 -0.03 0.22 0.01 -0.00 -0.01 11 6 0.09 -0.15 0.06 0.01 0.02 -0.10 -0.01 0.00 0.01 12 1 0.02 -0.28 0.12 0.04 0.04 -0.17 -0.03 0.03 0.13 13 1 0.18 -0.12 0.04 0.06 0.05 -0.13 -0.07 0.04 -0.06 14 1 0.19 -0.18 0.06 -0.10 -0.03 -0.13 0.09 -0.06 -0.00 15 1 -0.11 -0.00 0.02 0.15 0.02 0.06 -0.05 0.02 -0.02 16 1 0.06 0.11 0.08 -0.06 -0.11 0.42 -0.05 -0.06 0.02 17 1 0.09 0.23 0.03 0.01 0.30 0.27 0.04 0.09 -0.04 18 1 0.05 0.19 -0.16 0.11 0.05 -0.27 -0.11 0.15 -0.47 19 1 -0.01 0.08 -0.13 -0.08 -0.29 -0.15 0.16 -0.40 -0.27 20 8 0.19 -0.01 0.04 -0.03 0.01 0.04 -0.01 0.02 0.05 21 1 -0.01 -0.30 0.06 0.02 0.04 -0.08 0.02 -0.11 -0.35 22 1 -0.17 -0.14 0.04 0.09 0.07 -0.01 0.22 -0.03 -0.11 23 1 -0.20 -0.17 0.05 0.03 0.00 0.01 -0.21 -0.05 -0.12 7 8 9 A A A Frequencies -- 225.3407 240.7376 248.9497 Red. masses -- 1.2615 1.7783 1.8416 Frc consts -- 0.0377 0.0607 0.0672 IR Inten -- 0.8855 3.0371 0.3413 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.00 0.06 0.04 -0.01 -0.12 -0.04 0.01 2 6 -0.00 -0.03 0.01 -0.02 -0.06 0.01 -0.06 0.02 -0.02 3 8 0.00 -0.04 0.01 -0.01 -0.09 0.01 -0.05 0.03 -0.03 4 6 0.02 0.00 0.02 0.04 -0.00 -0.01 -0.04 0.02 0.02 5 6 -0.00 0.03 -0.05 -0.00 0.08 -0.02 0.02 -0.01 0.09 6 6 -0.01 0.03 -0.02 -0.01 0.08 -0.01 0.06 -0.03 0.01 7 6 -0.05 0.03 -0.03 -0.07 0.05 0.02 0.14 0.01 -0.02 8 1 0.08 0.17 -0.26 -0.30 -0.26 0.35 0.08 -0.04 0.15 9 1 -0.36 -0.01 -0.05 0.41 0.12 0.05 0.37 0.09 0.01 10 1 0.09 -0.06 0.20 -0.34 0.25 -0.33 0.09 0.03 -0.23 11 6 0.04 -0.02 0.05 0.09 -0.03 -0.01 0.07 -0.04 -0.06 12 1 -0.07 0.04 0.50 0.05 -0.15 -0.04 0.01 0.06 0.28 13 1 -0.14 0.17 -0.27 0.21 -0.02 0.01 -0.06 0.16 -0.38 14 1 0.40 -0.33 -0.02 0.11 -0.03 -0.01 0.29 -0.38 -0.15 15 1 -0.05 0.03 -0.02 -0.04 0.09 -0.01 0.11 -0.04 0.01 16 1 -0.02 0.05 -0.09 -0.04 0.07 -0.00 0.06 -0.06 0.19 17 1 -0.02 -0.03 -0.06 -0.02 0.09 -0.02 0.00 0.11 0.12 18 1 0.04 -0.03 0.06 0.10 0.01 -0.02 -0.02 0.03 -0.00 19 1 0.06 0.05 0.04 0.09 -0.01 -0.01 -0.10 -0.00 0.00 20 8 -0.04 -0.02 0.00 -0.10 -0.05 0.02 -0.05 0.02 -0.01 21 1 0.01 0.08 -0.02 0.00 0.13 -0.04 -0.07 -0.11 0.05 22 1 0.07 0.02 -0.00 0.13 0.04 -0.00 -0.19 -0.03 0.01 23 1 0.08 0.02 -0.00 0.14 0.03 -0.00 -0.17 -0.03 0.01 10 11 12 A A A Frequencies -- 269.6959 388.8985 399.2226 Red. masses -- 1.9042 2.5595 2.3016 Frc consts -- 0.0816 0.2281 0.2161 IR Inten -- 2.4784 0.8579 3.8790 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.00 0.11 0.05 -0.01 0.04 0.03 -0.01 2 6 0.07 0.02 -0.01 -0.02 -0.08 0.02 0.01 0.01 0.00 3 8 0.05 0.02 -0.02 -0.07 0.00 -0.01 -0.01 0.01 0.00 4 6 -0.01 -0.04 0.02 -0.01 0.15 -0.01 -0.08 -0.07 0.00 5 6 -0.05 -0.04 0.04 -0.03 0.15 0.03 -0.11 -0.05 -0.02 6 6 -0.07 -0.03 0.01 -0.09 -0.05 -0.08 -0.10 0.05 0.09 7 6 -0.07 -0.01 -0.03 0.13 -0.08 0.01 0.06 0.16 0.02 8 1 -0.22 -0.21 0.19 0.21 0.19 0.14 0.16 0.34 -0.04 9 1 0.25 0.10 0.01 0.17 -0.20 -0.02 0.03 0.32 0.06 10 1 -0.25 0.11 -0.31 0.31 -0.24 0.05 0.23 -0.01 -0.09 11 6 -0.14 0.03 -0.02 -0.10 -0.07 -0.01 0.03 -0.14 -0.06 12 1 -0.15 0.23 0.29 -0.10 -0.07 -0.02 -0.03 -0.38 -0.20 13 1 -0.37 0.18 -0.31 -0.11 -0.09 0.01 0.37 -0.06 -0.08 14 1 0.02 -0.24 -0.10 -0.09 -0.03 -0.00 -0.04 -0.24 -0.10 15 1 -0.05 -0.04 0.01 -0.13 -0.07 -0.08 -0.11 0.06 0.09 16 1 -0.06 -0.06 0.07 0.12 0.05 0.23 -0.20 0.01 -0.13 17 1 -0.07 -0.00 0.05 -0.07 0.35 0.09 -0.07 -0.17 -0.05 18 1 -0.03 -0.04 0.02 0.09 0.14 -0.01 -0.11 -0.06 -0.01 19 1 -0.05 -0.04 0.02 0.01 0.13 -0.01 -0.10 -0.07 -0.00 20 8 0.13 0.01 0.00 0.02 -0.09 0.03 0.10 0.00 0.00 21 1 0.07 0.04 0.00 -0.02 0.26 -0.08 0.01 0.07 -0.03 22 1 0.09 0.02 0.00 0.26 0.05 0.00 0.08 0.02 -0.00 23 1 0.10 0.02 0.00 0.27 0.05 -0.00 0.07 0.03 -0.01 13 14 15 A A A Frequencies -- 456.3521 483.8259 603.5046 Red. masses -- 2.2598 3.1949 2.7279 Frc consts -- 0.2773 0.4406 0.5854 IR Inten -- 4.3628 3.1352 5.2773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.05 -0.09 0.03 -0.00 0.01 0.03 2 6 -0.02 -0.04 0.02 0.09 0.08 -0.03 -0.01 0.10 0.32 3 8 -0.02 0.01 0.00 0.17 -0.07 0.03 0.01 -0.04 -0.11 4 6 0.06 0.11 -0.06 0.17 -0.03 0.03 0.00 -0.00 -0.01 5 6 0.14 0.01 -0.03 -0.02 0.11 -0.02 -0.00 0.00 0.01 6 6 0.02 -0.09 0.20 -0.14 0.01 -0.03 -0.00 0.00 -0.00 7 6 -0.02 0.06 -0.02 0.03 0.02 0.01 -0.00 -0.00 0.00 8 1 0.01 -0.01 -0.20 0.08 0.22 0.12 -0.00 -0.00 0.01 9 1 -0.09 0.36 0.05 0.10 -0.00 0.01 0.00 -0.01 -0.00 10 1 -0.01 0.02 -0.20 0.17 -0.12 -0.03 -0.00 -0.00 0.00 11 6 -0.10 -0.03 -0.04 -0.12 -0.10 -0.02 0.00 0.00 -0.00 12 1 0.03 0.16 -0.15 -0.14 -0.16 -0.05 -0.00 -0.00 0.00 13 1 -0.11 0.07 -0.18 -0.05 -0.08 -0.02 0.00 -0.00 0.00 14 1 -0.35 -0.21 -0.12 -0.14 -0.11 -0.02 0.00 0.00 0.00 15 1 0.01 -0.09 0.19 -0.22 0.00 -0.04 0.00 -0.00 -0.00 16 1 0.16 0.13 -0.23 -0.02 0.05 0.09 -0.01 -0.01 0.02 17 1 0.39 -0.20 -0.08 -0.08 0.19 0.01 0.00 0.02 0.01 18 1 0.07 0.11 -0.05 0.26 -0.04 0.04 0.04 -0.07 0.09 19 1 0.11 0.10 -0.06 0.24 -0.01 0.05 -0.05 0.11 0.03 20 8 -0.07 -0.04 0.01 -0.12 0.10 -0.04 0.01 -0.04 -0.12 21 1 -0.01 0.03 -0.02 0.15 -0.40 0.14 0.02 -0.10 -0.31 22 1 0.05 -0.02 0.00 -0.29 -0.08 0.01 0.46 -0.37 -0.07 23 1 0.03 -0.01 -0.00 -0.27 -0.08 0.03 -0.45 0.26 -0.31 16 17 18 A A A Frequencies -- 648.9740 791.2248 829.1764 Red. masses -- 4.5858 1.2693 2.3288 Frc consts -- 1.1379 0.4682 0.9433 IR Inten -- 5.4735 0.4834 2.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.23 0.09 -0.01 -0.00 -0.00 -0.04 0.01 -0.00 2 6 0.13 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.03 0.01 3 8 0.02 0.18 -0.06 -0.00 0.03 0.01 0.02 0.06 -0.03 4 6 -0.15 0.07 -0.03 0.01 -0.02 -0.05 0.05 0.02 0.04 5 6 -0.06 -0.08 0.03 0.05 -0.07 -0.07 0.12 -0.10 0.07 6 6 0.00 0.01 -0.02 0.01 -0.01 -0.02 0.02 0.03 -0.14 7 6 0.00 0.01 0.00 -0.01 0.07 0.04 -0.03 0.16 0.06 8 1 -0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.07 0.20 0.25 9 1 -0.01 -0.03 -0.01 -0.06 0.09 0.05 0.03 -0.11 -0.00 10 1 -0.01 0.03 0.03 -0.06 0.12 0.06 -0.05 0.22 0.25 11 6 0.04 0.02 -0.00 -0.02 -0.02 -0.00 -0.11 -0.09 -0.03 12 1 -0.00 -0.05 0.03 -0.02 -0.03 -0.01 -0.23 -0.23 0.14 13 1 0.07 0.01 0.02 -0.02 -0.03 0.01 -0.19 -0.22 0.13 14 1 0.10 0.04 0.01 -0.03 -0.02 -0.00 0.16 0.10 0.06 15 1 0.05 0.01 -0.01 -0.06 0.04 -0.01 0.19 -0.01 -0.14 16 1 -0.05 -0.07 0.01 -0.01 -0.36 0.40 0.28 0.01 -0.09 17 1 -0.08 -0.08 0.02 0.09 0.47 0.08 0.05 -0.28 0.02 18 1 -0.27 0.08 -0.05 -0.24 -0.26 0.30 0.10 0.16 -0.17 19 1 -0.28 0.05 -0.04 0.19 0.39 0.08 -0.12 -0.22 -0.05 20 8 -0.23 0.02 -0.02 -0.00 -0.01 0.01 -0.02 -0.04 0.01 21 1 0.36 -0.35 0.13 -0.02 0.03 -0.00 -0.09 0.10 -0.04 22 1 0.24 -0.23 0.08 0.00 0.01 0.00 0.03 0.01 0.00 23 1 0.24 -0.23 0.08 0.03 -0.01 0.01 0.01 0.02 -0.02 19 20 21 A A A Frequencies -- 918.8325 940.8122 963.0074 Red. masses -- 4.1387 1.1827 1.6915 Frc consts -- 2.0587 0.6168 0.9243 IR Inten -- 7.7592 1.7796 4.3287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 -0.02 0.00 0.00 -0.00 0.03 0.02 -0.01 2 6 0.02 -0.11 0.04 0.00 0.00 -0.00 0.01 0.02 -0.01 3 8 0.15 0.24 -0.07 -0.00 -0.01 0.00 -0.03 -0.08 0.04 4 6 0.16 -0.04 0.01 -0.00 0.02 0.00 -0.03 0.05 -0.07 5 6 -0.03 -0.08 0.04 -0.00 -0.01 -0.00 0.07 -0.06 0.07 6 6 -0.13 0.05 0.05 -0.02 -0.04 -0.01 -0.10 0.01 0.02 7 6 -0.03 -0.12 -0.06 -0.04 -0.03 0.07 -0.07 -0.02 -0.06 8 1 0.04 0.09 0.00 0.08 0.11 -0.14 -0.02 0.30 0.28 9 1 0.09 -0.01 -0.03 -0.02 0.45 0.17 0.18 -0.22 -0.09 10 1 0.14 -0.32 -0.24 0.11 -0.24 -0.35 0.15 -0.22 -0.03 11 6 0.04 0.11 0.01 0.03 0.00 -0.07 0.01 0.09 -0.02 12 1 -0.06 -0.14 -0.03 -0.03 0.04 0.17 -0.15 -0.21 0.05 13 1 0.33 0.20 -0.04 -0.24 -0.22 0.17 0.25 0.11 0.03 14 1 0.11 -0.02 -0.02 0.30 0.34 0.07 0.24 0.07 -0.01 15 1 -0.14 0.08 0.06 0.08 0.34 0.10 0.16 -0.13 -0.01 16 1 -0.24 -0.10 0.03 0.08 -0.03 0.04 0.00 -0.01 -0.04 17 1 -0.07 -0.09 0.04 -0.03 0.02 0.00 0.46 -0.13 0.06 18 1 0.04 -0.04 0.03 0.03 0.03 -0.02 -0.06 -0.08 0.12 19 1 0.10 0.05 0.03 0.00 -0.02 -0.01 0.06 0.23 -0.01 20 8 -0.07 -0.15 0.05 0.00 0.00 -0.00 0.02 0.02 -0.01 21 1 -0.32 0.33 -0.12 0.02 -0.02 0.01 0.11 -0.12 0.05 22 1 0.04 0.08 0.00 -0.01 -0.00 -0.00 -0.09 0.01 -0.02 23 1 0.04 0.06 -0.04 -0.01 0.00 0.00 -0.08 0.00 0.02 22 23 24 A A A Frequencies -- 975.9245 988.1220 1004.5006 Red. masses -- 1.4555 2.5117 1.5410 Frc consts -- 0.8168 1.4449 0.9161 IR Inten -- 0.1377 4.3650 0.4605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.01 -0.02 0.16 -0.05 0.01 -0.02 0.01 2 6 -0.02 0.00 -0.00 0.12 -0.07 0.03 -0.03 0.02 -0.01 3 8 -0.01 0.03 -0.01 0.11 -0.04 0.01 -0.03 -0.03 -0.01 4 6 0.01 -0.05 0.01 -0.12 0.13 -0.02 0.01 0.03 0.07 5 6 0.01 0.02 -0.01 -0.05 -0.05 -0.02 0.08 -0.08 -0.05 6 6 -0.02 -0.08 -0.03 -0.00 -0.06 -0.02 -0.09 -0.03 -0.04 7 6 -0.09 0.07 0.01 -0.00 0.05 0.03 -0.01 -0.00 0.03 8 1 -0.02 0.44 0.33 -0.01 0.02 0.02 0.01 -0.00 -0.07 9 1 0.16 -0.07 -0.01 -0.03 0.03 0.03 -0.06 0.13 0.06 10 1 0.16 -0.18 0.00 -0.03 0.09 0.07 -0.01 -0.02 -0.07 11 6 0.12 -0.02 0.01 0.05 0.01 0.01 0.03 0.09 0.04 12 1 0.36 0.46 -0.08 0.14 0.16 -0.05 0.01 -0.07 -0.12 13 1 -0.26 -0.03 -0.07 -0.03 0.03 -0.05 0.32 0.24 -0.10 14 1 -0.20 0.04 -0.01 -0.08 -0.01 -0.01 -0.05 -0.14 -0.05 15 1 -0.12 -0.26 -0.08 -0.10 -0.12 -0.04 -0.42 0.03 -0.04 16 1 -0.03 0.02 -0.02 0.12 -0.06 0.05 0.49 -0.16 0.18 17 1 -0.02 -0.01 -0.02 -0.16 0.03 0.00 -0.20 0.12 0.00 18 1 -0.01 -0.05 0.02 -0.08 0.16 -0.08 0.10 0.20 -0.17 19 1 -0.01 -0.02 0.02 -0.15 0.01 -0.06 -0.08 -0.27 -0.02 20 8 -0.00 0.01 -0.00 -0.02 -0.11 0.03 0.01 0.03 -0.01 21 1 -0.06 0.07 -0.02 0.25 -0.29 0.10 -0.01 0.01 -0.01 22 1 0.08 -0.02 0.02 -0.47 0.11 -0.11 0.08 -0.04 0.02 23 1 0.08 -0.02 0.00 -0.48 0.15 -0.02 0.05 -0.01 -0.00 25 26 27 A A A Frequencies -- 1067.6162 1076.3283 1083.5192 Red. masses -- 2.6505 1.7565 2.9637 Frc consts -- 1.7800 1.1989 2.0500 IR Inten -- 80.8286 7.2029 51.6628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 0.03 0.01 -0.05 -0.16 0.06 0.02 -0.00 2 6 -0.02 0.01 -0.00 -0.01 0.06 0.19 -0.02 0.02 -0.01 3 8 0.18 -0.09 0.04 0.00 -0.01 -0.03 -0.15 0.01 -0.01 4 6 -0.08 0.16 -0.07 0.00 -0.00 0.00 0.25 0.09 -0.03 5 6 -0.11 -0.05 0.01 0.00 -0.00 0.00 -0.19 -0.13 0.02 6 6 -0.01 -0.08 0.00 -0.00 -0.00 -0.00 -0.00 -0.10 0.01 7 6 0.02 0.04 0.02 0.00 0.00 0.00 0.01 0.05 0.03 8 1 -0.02 -0.08 -0.01 0.00 -0.01 -0.01 -0.04 -0.07 0.01 9 1 -0.06 -0.00 0.01 -0.01 0.01 0.00 -0.05 0.01 0.02 10 1 -0.07 0.15 0.11 -0.00 0.00 -0.00 -0.07 0.15 0.12 11 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.04 0.03 -0.02 12 1 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.01 -0.01 0.02 13 1 0.04 -0.00 0.02 0.01 0.01 -0.00 0.06 0.01 0.02 14 1 0.12 0.07 0.00 -0.00 -0.00 -0.00 0.11 0.06 -0.00 15 1 0.12 -0.18 -0.02 -0.02 0.00 -0.00 0.15 -0.25 -0.03 16 1 -0.01 -0.03 -0.00 0.02 0.00 -0.00 -0.24 -0.16 0.05 17 1 -0.03 -0.05 0.01 -0.02 -0.01 -0.00 -0.31 -0.16 0.02 18 1 0.10 0.12 -0.02 0.01 0.00 -0.00 0.40 0.14 -0.07 19 1 0.11 0.15 -0.05 -0.01 -0.00 -0.00 0.41 0.15 -0.02 20 8 0.00 0.06 -0.02 0.00 -0.01 -0.04 0.01 0.02 -0.01 21 1 -0.44 0.43 -0.16 -0.02 0.10 0.32 0.18 -0.18 0.07 22 1 0.37 -0.02 0.10 -0.42 0.47 0.00 -0.09 -0.02 -0.03 23 1 0.37 -0.06 -0.04 0.42 -0.38 0.31 -0.09 -0.00 0.03 28 29 30 A A A Frequencies -- 1164.4355 1198.4928 1206.4612 Red. masses -- 2.3427 1.8228 1.7642 Frc consts -- 1.8715 1.5426 1.5130 IR Inten -- 3.5142 4.3472 4.2161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 2 6 -0.02 0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 3 8 0.00 -0.05 0.01 -0.01 0.01 0.04 0.00 0.00 0.02 4 6 0.02 0.13 -0.02 0.02 -0.02 -0.12 -0.00 -0.02 -0.06 5 6 0.01 -0.15 0.02 0.03 -0.02 0.14 -0.02 0.04 0.02 6 6 0.07 0.21 0.00 -0.10 0.04 -0.11 0.14 -0.04 -0.12 7 6 -0.05 -0.06 -0.06 0.07 -0.01 0.04 -0.08 -0.02 0.09 8 1 0.02 0.18 0.06 0.03 -0.24 -0.21 0.07 0.23 -0.03 9 1 0.15 -0.10 -0.07 -0.16 0.13 0.06 0.06 0.35 0.17 10 1 0.13 -0.24 -0.13 -0.12 0.15 -0.04 0.08 -0.22 -0.22 11 6 -0.01 -0.10 0.07 0.05 -0.03 0.02 -0.07 0.04 0.09 12 1 0.15 0.16 -0.07 0.16 0.18 -0.06 -0.10 -0.21 -0.15 13 1 -0.22 -0.04 -0.08 -0.11 0.01 -0.08 0.28 0.22 -0.09 14 1 -0.38 -0.17 0.01 -0.14 0.01 0.00 -0.13 -0.33 -0.04 15 1 -0.01 0.48 0.08 -0.40 0.10 -0.11 0.31 -0.14 -0.14 16 1 -0.19 -0.21 0.08 0.08 0.15 -0.13 -0.00 0.10 -0.09 17 1 -0.24 -0.02 0.05 0.05 -0.33 0.06 -0.23 -0.08 -0.02 18 1 0.05 0.18 -0.08 0.19 -0.24 0.20 0.07 -0.12 0.09 19 1 0.06 0.04 -0.04 -0.19 0.35 -0.02 -0.11 0.16 -0.01 20 8 0.01 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.01 0.01 -0.00 0.02 -0.02 0.00 -0.02 0.02 -0.01 22 1 0.02 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 23 1 0.03 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1264.2096 1287.0642 1319.8699 Red. masses -- 1.3030 3.3454 1.2908 Frc consts -- 1.2270 3.2651 1.3249 IR Inten -- 32.7370 429.1466 8.5043 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.09 -0.04 0.01 -0.01 -0.00 0.00 2 6 -0.05 -0.00 -0.00 0.38 0.01 0.01 0.06 -0.00 0.00 3 8 0.02 -0.01 -0.04 -0.17 -0.06 -0.00 -0.02 0.02 -0.01 4 6 -0.01 0.03 0.06 0.07 0.02 0.02 -0.02 -0.04 0.01 5 6 -0.00 -0.00 0.04 0.02 -0.00 0.02 -0.11 -0.01 -0.02 6 6 -0.04 0.02 -0.09 -0.01 0.00 -0.03 -0.05 0.01 -0.02 7 6 0.02 -0.02 0.05 0.01 -0.01 0.01 0.00 0.01 -0.01 8 1 0.06 -0.04 -0.12 0.02 -0.01 -0.04 -0.02 -0.05 -0.01 9 1 -0.08 0.17 0.09 -0.03 0.05 0.03 -0.00 -0.07 -0.03 10 1 -0.07 0.03 -0.10 -0.03 0.03 -0.02 0.01 -0.01 -0.01 11 6 0.01 -0.01 0.03 0.01 0.00 -0.00 0.02 -0.02 0.05 12 1 0.06 0.04 -0.07 0.01 0.01 -0.01 0.11 0.10 -0.07 13 1 -0.01 0.06 -0.07 -0.02 -0.00 -0.01 -0.00 0.07 -0.08 14 1 -0.09 -0.06 -0.00 -0.01 0.00 -0.00 -0.13 -0.07 0.02 15 1 0.07 -0.13 -0.13 -0.11 -0.05 -0.05 0.46 0.27 0.08 16 1 -0.29 0.01 -0.05 -0.23 -0.02 -0.00 0.58 0.03 0.06 17 1 0.42 -0.03 0.04 0.09 -0.04 0.01 0.38 0.04 0.00 18 1 -0.41 0.17 -0.12 -0.47 0.10 -0.06 0.26 -0.04 -0.01 19 1 0.54 -0.21 0.03 -0.18 -0.03 -0.02 0.19 0.01 0.03 20 8 0.01 -0.00 -0.00 -0.04 0.03 -0.01 -0.01 -0.00 0.00 21 1 0.05 -0.05 0.02 -0.37 0.41 -0.15 -0.05 0.06 -0.02 22 1 -0.00 -0.03 -0.01 0.01 0.22 0.09 -0.02 0.04 0.01 23 1 -0.01 -0.01 0.02 0.02 0.13 -0.20 -0.02 0.03 -0.04 34 35 36 A A A Frequencies -- 1328.2223 1382.4454 1392.9052 Red. masses -- 1.1175 1.3884 1.3806 Frc consts -- 1.1615 1.5633 1.5782 IR Inten -- 0.2330 2.3353 3.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 2 6 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.00 3 8 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 0.01 4 6 -0.00 0.02 0.05 0.04 0.02 0.01 0.04 0.01 -0.01 5 6 -0.01 -0.03 -0.06 0.03 0.02 0.00 0.07 0.00 -0.04 6 6 -0.01 0.03 -0.03 -0.05 -0.14 -0.05 -0.13 0.06 0.02 7 6 0.00 -0.01 0.03 0.02 0.02 -0.04 0.03 -0.02 0.02 8 1 0.02 -0.04 -0.07 -0.03 0.05 0.17 0.02 -0.08 -0.04 9 1 -0.02 0.06 0.04 -0.07 0.01 -0.04 -0.12 0.02 0.02 10 1 -0.01 -0.01 -0.06 -0.07 0.15 0.15 -0.05 0.04 -0.09 11 6 0.00 -0.00 0.00 -0.00 0.01 0.05 0.03 -0.02 0.01 12 1 0.01 -0.00 -0.02 0.08 0.05 -0.14 0.06 0.08 0.03 13 1 -0.03 0.00 -0.02 0.12 0.12 -0.07 -0.04 0.03 -0.07 14 1 -0.01 -0.00 -0.00 0.03 -0.08 0.02 -0.10 0.07 0.03 15 1 0.05 -0.19 -0.09 0.21 0.71 0.20 0.70 -0.33 -0.04 16 1 -0.38 -0.15 0.06 -0.36 -0.02 -0.01 0.04 -0.03 0.01 17 1 0.47 0.18 0.00 0.02 -0.02 -0.01 -0.39 0.06 -0.03 18 1 0.50 0.06 -0.03 -0.14 0.02 0.01 -0.24 -0.01 0.03 19 1 -0.49 -0.05 -0.00 -0.25 -0.04 -0.02 -0.25 -0.00 -0.04 20 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 0.03 -0.05 0.02 0.03 -0.05 0.02 22 1 -0.00 0.00 -0.00 0.04 -0.04 -0.01 0.05 -0.04 -0.01 23 1 0.00 -0.00 0.00 0.03 -0.02 0.03 0.04 -0.03 0.04 37 38 39 A A A Frequencies -- 1419.6681 1431.4813 1443.4370 Red. masses -- 1.3209 1.2671 1.4939 Frc consts -- 1.5685 1.5298 1.8339 IR Inten -- 50.2900 4.8932 6.3029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.03 0.01 -0.00 0.00 -0.06 0.03 -0.01 2 6 0.04 0.01 -0.00 -0.00 0.00 -0.00 0.08 -0.01 0.01 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 4 6 0.04 0.01 -0.00 0.01 0.00 -0.00 -0.12 -0.03 0.01 5 6 -0.06 -0.00 0.00 -0.02 -0.01 -0.00 0.10 -0.01 0.00 6 6 0.03 0.01 0.00 0.02 0.04 0.01 -0.04 -0.01 0.00 7 6 -0.01 0.00 0.00 0.01 -0.08 -0.04 0.02 -0.04 -0.03 8 1 0.01 0.01 -0.04 0.07 0.26 0.23 0.00 0.10 0.22 9 1 0.05 -0.03 -0.00 -0.05 0.37 0.07 -0.13 0.25 0.04 10 1 0.02 -0.03 -0.02 -0.18 0.17 0.22 -0.10 0.12 0.15 11 6 -0.01 -0.00 -0.00 -0.08 -0.08 -0.00 0.03 0.02 -0.00 12 1 -0.00 0.01 0.00 0.17 0.39 -0.06 -0.05 -0.11 0.03 13 1 0.01 -0.01 0.01 0.37 0.14 -0.15 -0.11 -0.03 0.02 14 1 0.02 0.00 0.00 0.32 0.28 0.14 -0.10 -0.05 -0.03 15 1 -0.11 -0.02 -0.02 -0.06 -0.11 -0.04 0.10 -0.00 0.01 16 1 0.16 0.01 0.03 0.09 0.00 0.00 -0.24 0.01 -0.09 17 1 0.16 -0.02 0.00 0.04 0.02 0.01 -0.25 0.08 0.01 18 1 -0.19 0.00 0.01 0.00 -0.00 0.00 0.51 0.02 -0.08 19 1 -0.16 -0.01 -0.02 -0.03 0.01 -0.00 0.45 0.09 0.07 20 8 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 21 1 0.20 -0.42 0.14 -0.01 0.02 -0.01 0.06 -0.15 0.05 22 1 0.45 -0.29 -0.10 -0.02 0.01 0.00 0.18 -0.08 -0.03 23 1 0.43 -0.17 0.29 -0.02 0.01 -0.01 0.18 -0.04 0.08 40 41 42 A A A Frequencies -- 1452.1397 1501.1917 1505.7306 Red. masses -- 1.2816 1.0526 1.0466 Frc consts -- 1.5923 1.3977 1.3980 IR Inten -- 5.2011 12.2704 7.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.04 -0.03 0.01 0.00 -0.02 -0.05 2 6 -0.03 0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.02 3 8 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.02 -0.08 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.06 0.26 0.28 0.00 0.01 -0.00 0.00 0.00 -0.00 9 1 -0.09 0.38 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.19 0.19 0.24 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.07 0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.14 -0.30 0.11 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.31 -0.14 0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.29 -0.19 -0.12 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.19 0.03 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 17 1 0.15 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 18 1 -0.18 -0.02 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.19 -0.04 -0.03 -0.01 -0.00 -0.00 0.01 -0.00 0.00 20 8 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 21 1 -0.02 0.04 -0.01 0.18 -0.36 0.12 -0.03 0.21 0.70 22 1 -0.05 0.02 0.01 0.18 0.57 0.23 0.47 0.11 0.05 23 1 -0.05 0.01 -0.02 0.22 0.35 -0.49 -0.47 -0.07 0.06 43 44 45 A A A Frequencies -- 1514.3121 1521.1856 1527.9350 Red. masses -- 1.0710 1.0500 1.0652 Frc consts -- 1.4470 1.4316 1.4652 IR Inten -- 0.1661 1.0296 1.6417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.00 5 6 -0.01 -0.05 0.02 0.01 0.03 -0.01 0.00 -0.04 0.02 6 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 7 6 0.03 0.01 0.01 0.01 -0.02 0.03 -0.02 -0.00 0.01 8 1 -0.06 -0.00 0.25 0.16 0.29 -0.08 0.08 0.05 -0.26 9 1 -0.39 -0.10 -0.03 -0.07 -0.22 -0.04 0.31 -0.01 0.02 10 1 0.01 -0.04 -0.29 -0.26 0.19 -0.27 -0.05 0.06 0.15 11 6 -0.03 0.02 -0.00 -0.01 0.01 -0.04 0.02 -0.02 -0.03 12 1 0.09 0.17 -0.13 0.00 0.27 0.32 -0.09 0.08 0.42 13 1 0.03 -0.16 0.25 0.30 -0.18 0.34 0.27 0.04 -0.01 14 1 0.21 -0.29 -0.08 -0.14 -0.23 -0.11 -0.35 0.15 0.00 15 1 -0.02 -0.01 -0.01 0.03 0.04 0.01 0.01 0.07 0.01 16 1 0.04 0.20 -0.37 -0.02 -0.13 0.22 -0.03 0.19 -0.35 17 1 -0.02 0.40 0.13 0.02 -0.24 -0.08 -0.01 0.37 0.12 18 1 -0.00 -0.09 0.14 0.04 0.05 -0.08 0.02 -0.09 0.14 19 1 -0.00 -0.15 -0.05 0.01 0.10 0.03 0.01 -0.16 -0.05 20 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 1535.8232 1540.5530 1545.3941 Red. masses -- 1.0573 1.0497 1.0832 Frc consts -- 1.4693 1.4678 1.5241 IR Inten -- 3.1026 8.9619 5.3094 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 0.01 -0.00 0.00 -0.02 0.01 -0.00 3 8 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 4 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.06 0.02 5 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 6 6 -0.04 0.01 0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 7 6 -0.03 -0.02 0.01 0.01 -0.02 0.03 0.01 -0.00 0.01 8 1 0.16 0.13 -0.39 0.21 0.38 -0.11 0.05 0.12 0.01 9 1 0.47 0.00 0.02 -0.05 -0.29 -0.05 -0.09 -0.13 -0.03 10 1 -0.14 0.15 0.24 -0.32 0.25 -0.31 -0.09 0.06 -0.16 11 6 -0.01 0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 12 1 0.13 0.07 -0.35 -0.04 -0.24 -0.18 -0.04 -0.10 0.00 13 1 -0.17 -0.15 0.20 -0.22 0.15 -0.28 -0.04 0.09 -0.14 14 1 0.33 -0.31 -0.07 0.06 0.23 0.09 -0.04 0.14 0.05 15 1 0.06 -0.02 0.01 -0.05 0.02 0.03 -0.04 0.03 0.02 16 1 0.02 0.05 -0.09 0.01 0.01 -0.00 0.04 0.13 -0.23 17 1 -0.04 0.10 0.03 -0.03 0.01 0.00 0.01 0.25 0.08 18 1 0.00 0.04 -0.06 0.07 -0.15 0.22 -0.09 0.32 -0.50 19 1 -0.01 0.08 0.03 0.05 -0.23 -0.08 -0.10 0.56 0.18 20 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 49 50 51 A A A Frequencies -- 1830.3850 3007.2562 3035.0210 Red. masses -- 10.9326 1.0829 1.0535 Frc consts -- 21.5804 5.7702 5.7176 IR Inten -- 229.9022 15.0748 9.2061 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.03 0.73 -0.23 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.01 -0.05 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.02 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 5 6 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.05 -0.03 6 6 -0.00 0.00 -0.00 0.00 0.02 -0.08 0.00 0.00 -0.01 7 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 8 1 0.00 0.00 -0.00 -0.03 0.01 -0.01 0.04 -0.02 0.01 9 1 -0.00 -0.00 0.00 0.00 0.02 -0.10 0.00 0.02 -0.08 10 1 -0.00 0.00 -0.00 0.03 0.02 -0.00 -0.03 -0.03 0.01 11 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.02 0.01 12 1 0.00 0.01 -0.00 -0.03 0.02 -0.01 0.22 -0.11 0.07 13 1 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 -0.05 0.22 0.16 14 1 0.00 -0.00 0.00 0.01 0.03 -0.08 0.03 0.10 -0.34 15 1 -0.00 -0.00 -0.00 -0.05 -0.26 0.93 -0.01 -0.02 0.08 16 1 -0.04 -0.01 0.00 -0.00 -0.01 -0.00 0.06 -0.43 -0.28 17 1 -0.03 -0.01 0.00 0.00 0.04 -0.15 -0.01 -0.15 0.64 18 1 0.12 0.01 0.04 -0.00 0.01 0.01 0.00 0.04 0.03 19 1 0.12 -0.02 -0.04 -0.00 0.01 -0.03 0.00 0.03 -0.09 20 8 -0.03 -0.46 0.14 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 -0.12 0.23 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.06 -0.18 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.05 -0.13 0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3037.6674 3043.9092 3065.9546 Red. masses -- 1.0385 1.0413 1.0648 Frc consts -- 5.6460 5.6847 5.8974 IR Inten -- 34.0682 25.5510 20.0784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.05 -0.05 5 6 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 0.02 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 7 6 0.01 -0.02 -0.03 0.01 -0.02 -0.03 -0.00 -0.00 0.00 8 1 -0.32 0.13 -0.10 -0.33 0.14 -0.10 0.02 -0.01 0.01 9 1 -0.01 -0.12 0.48 -0.01 -0.12 0.48 0.00 0.01 -0.04 10 1 0.22 0.22 -0.05 0.24 0.25 -0.05 0.02 0.02 -0.00 11 6 -0.02 -0.02 0.01 0.02 0.02 -0.01 0.00 -0.00 -0.00 12 1 0.30 -0.14 0.10 -0.26 0.12 -0.09 -0.01 0.01 -0.01 13 1 -0.07 0.27 0.20 0.06 -0.25 -0.18 -0.00 0.02 0.01 14 1 0.03 0.13 -0.41 -0.03 -0.11 0.34 -0.00 -0.01 0.01 15 1 0.00 0.00 -0.02 -0.00 -0.02 0.08 0.00 -0.00 0.01 16 1 -0.02 0.15 0.10 0.03 -0.22 -0.14 0.03 -0.25 -0.15 17 1 0.00 0.06 -0.23 -0.00 -0.08 0.31 -0.00 0.02 -0.08 18 1 -0.00 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.33 -0.25 19 1 -0.00 -0.01 0.04 0.00 0.01 -0.05 -0.04 -0.23 0.81 20 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.05 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.03 55 56 57 A A A Frequencies -- 3070.6315 3074.5212 3100.7369 Red. masses -- 1.0374 1.0978 1.1013 Frc consts -- 5.7630 6.1139 6.2384 IR Inten -- 4.3500 12.2187 5.7754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 0.00 0.01 5 6 -0.00 0.00 0.00 0.01 -0.04 -0.08 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.03 0.05 8 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.40 0.16 -0.11 9 1 -0.00 0.00 -0.00 0.00 0.02 -0.07 0.02 0.10 -0.43 10 1 0.00 0.00 -0.00 0.05 0.05 -0.01 0.14 0.13 -0.02 11 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.07 12 1 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.34 -0.16 0.10 13 1 -0.00 0.00 0.00 0.02 -0.06 -0.04 -0.06 0.27 0.17 14 1 -0.00 -0.00 0.00 0.00 0.02 -0.07 -0.05 -0.17 0.53 15 1 0.00 0.00 -0.00 -0.00 -0.02 0.09 -0.00 -0.01 0.01 16 1 0.01 -0.04 -0.02 -0.08 0.59 0.36 -0.00 0.01 0.00 17 1 -0.00 0.01 -0.02 -0.01 -0.15 0.55 0.00 -0.00 0.01 18 1 0.00 -0.02 -0.01 -0.00 -0.30 -0.21 -0.00 -0.03 -0.02 19 1 -0.00 -0.02 0.06 -0.01 -0.03 0.13 0.00 0.01 -0.04 20 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.35 0.21 -0.05 0.01 0.01 -0.00 -0.00 -0.00 0.00 22 1 -0.06 -0.20 0.60 -0.00 -0.01 0.02 0.00 -0.00 -0.00 23 1 -0.01 -0.51 -0.39 -0.00 -0.02 -0.01 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3106.6848 3111.3251 3114.4295 Red. masses -- 1.1008 1.1028 1.1029 Frc consts -- 6.2598 6.2896 6.3031 IR Inten -- 58.0931 33.8753 61.4736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 0.02 0.03 5 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 6 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 7 6 -0.03 0.03 -0.05 0.02 0.02 -0.02 -0.07 -0.02 0.00 8 1 0.46 -0.19 0.13 -0.03 0.02 -0.01 0.40 -0.18 0.12 9 1 -0.02 -0.10 0.45 -0.00 -0.05 0.22 -0.01 0.02 -0.10 10 1 -0.10 -0.09 0.01 -0.26 -0.27 0.05 0.43 0.44 -0.09 11 6 0.00 -0.02 -0.06 -0.05 0.06 -0.00 -0.03 0.03 0.01 12 1 0.08 -0.04 0.01 0.59 -0.27 0.20 0.28 -0.13 0.09 13 1 -0.09 0.39 0.27 0.08 -0.41 -0.30 0.05 -0.24 -0.18 14 1 -0.04 -0.15 0.43 -0.02 -0.03 0.12 -0.00 0.01 -0.01 15 1 -0.01 -0.04 0.14 -0.00 -0.02 0.06 0.00 0.01 -0.04 16 1 -0.01 0.06 0.03 -0.00 0.03 0.02 0.01 -0.10 -0.06 17 1 0.00 -0.02 0.07 -0.00 -0.01 0.05 0.00 0.03 -0.10 18 1 -0.00 -0.08 -0.05 0.00 0.14 0.10 -0.01 -0.27 -0.19 19 1 -0.00 0.01 -0.02 -0.01 -0.04 0.14 0.01 0.07 -0.22 20 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3123.6667 3132.5410 3181.9216 Red. masses -- 1.1040 1.1006 1.1032 Frc consts -- 6.3467 6.3632 6.5809 IR Inten -- 36.8195 7.4113 8.6932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.09 -0.07 -0.06 0.02 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.04 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 -0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 1 0.20 -0.09 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 0.02 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 0.30 0.31 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.01 0.14 0.08 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 -0.03 0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 1 0.01 0.61 0.42 -0.00 0.01 0.01 -0.00 0.00 0.00 19 1 -0.03 -0.12 0.38 -0.00 -0.00 0.01 -0.00 0.00 -0.00 20 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.79 0.45 -0.10 22 1 0.00 0.00 -0.01 -0.07 -0.24 0.66 0.02 0.08 -0.27 23 1 0.00 -0.01 -0.00 0.01 0.57 0.41 -0.00 0.21 0.17 ------------------- - 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 130.09938 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 425.181273 3008.498824 3286.014938 X 0.999919 -0.012449 0.002456 Y 0.012399 0.999731 0.019598 Z -0.002699 -0.019566 0.999805 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20371 0.02879 0.02636 Rotational constants (GHZ): 4.24464 0.59988 0.54922 Zero-point vibrational energy 536305.4 (Joules/Mol) 128.18006 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.50 70.72 85.27 140.97 164.82 (Kelvin) 267.34 324.22 346.37 358.18 388.03 559.54 574.39 656.59 696.12 868.31 933.73 1138.40 1193.00 1322.00 1353.62 1385.55 1404.14 1421.69 1445.25 1536.06 1548.60 1558.94 1675.36 1724.36 1735.83 1818.92 1851.80 1899.00 1911.02 1989.03 2004.08 2042.59 2059.58 2076.78 2089.31 2159.88 2166.41 2178.76 2188.65 2198.36 2209.71 2216.51 2223.48 2633.52 4326.77 4366.72 4370.53 4379.51 4411.22 4417.95 4423.55 4461.27 4469.83 4476.50 4480.97 4494.26 4507.03 4578.08 Zero-point correction= 0.204268 (Hartree/Particle) Thermal correction to Energy= 0.215705 Thermal correction to Enthalpy= 0.216649 Thermal correction to Gibbs Free Energy= 0.165674 Sum of electronic and zero-point Energies= -425.443401 Sum of electronic and thermal Energies= -425.431964 Sum of electronic and thermal Enthalpies= -425.431020 Sum of electronic and thermal Free Energies= -425.481994 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 135.357 39.352 107.286 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.502 Rotational 0.889 2.981 29.820 Vibrational 133.579 33.391 36.963 Vibration 1 0.594 1.983 5.682 Vibration 2 0.595 1.978 4.851 Vibration 3 0.597 1.974 4.482 Vibration 4 0.603 1.951 3.494 Vibration 5 0.607 1.937 3.190 Vibration 6 0.632 1.859 2.269 Vibration 7 0.650 1.802 1.916 Vibration 8 0.658 1.778 1.797 Vibration 9 0.662 1.765 1.738 Vibration 10 0.674 1.729 1.598 Vibration 11 0.757 1.494 1.004 Vibration 12 0.765 1.472 0.966 Vibration 13 0.815 1.347 0.777 Vibration 14 0.840 1.286 0.700 Vibration 15 0.962 1.024 0.444 Q Log10(Q) Ln(Q) Total Bot 0.624014D-76 -76.204806 -175.468049 Total V=0 0.564723D+18 17.751835 40.875111 Vib (Bot) 0.145776D-89 -89.836315 -206.855759 Vib (Bot) 1 0.640494D+01 0.806515 1.857069 Vib (Bot) 2 0.420578D+01 0.623847 1.436460 Vib (Bot) 3 0.348474D+01 0.542170 1.248392 Vib (Bot) 4 0.209542D+01 0.321270 0.739753 Vib (Bot) 5 0.178616D+01 0.251921 0.580071 Vib (Bot) 6 0.107876D+01 0.032924 0.075811 Vib (Bot) 7 0.875812D+00 -0.057589 -0.132604 Vib (Bot) 8 0.814225D+00 -0.089255 -0.205518 Vib (Bot) 9 0.784369D+00 -0.105480 -0.242876 Vib (Bot) 10 0.716700D+00 -0.144662 -0.333097 Vib (Bot) 11 0.462003D+00 -0.335355 -0.772184 Vib (Bot) 12 0.446712D+00 -0.349973 -0.805842 Vib (Bot) 13 0.373834D+00 -0.427321 -0.983943 Vib (Bot) 14 0.344538D+00 -0.462762 -1.065549 Vib (Bot) 15 0.246528D+00 -0.608133 -1.400278 Vib (V=0) 0.131925D+05 4.120326 9.487401 Vib (V=0) 1 0.692443D+01 0.840384 1.935055 Vib (V=0) 2 0.473540D+01 0.675356 1.555066 Vib (V=0) 3 0.402042D+01 0.604272 1.391388 Vib (V=0) 4 0.265425D+01 0.423941 0.976160 Vib (V=0) 5 0.235483D+01 0.371959 0.856467 Vib (V=0) 6 0.168900D+01 0.227629 0.524136 Vib (V=0) 7 0.150849D+01 0.178542 0.411107 Vib (V=0) 8 0.145549D+01 0.163009 0.375343 Vib (V=0) 9 0.143018D+01 0.155391 0.357800 Vib (V=0) 10 0.137388D+01 0.137948 0.317636 Vib (V=0) 11 0.118077D+01 0.072165 0.166166 Vib (V=0) 12 0.117049D+01 0.068366 0.157419 Vib (V=0) 13 0.112430D+01 0.050883 0.117162 Vib (V=0) 14 0.110721D+01 0.044231 0.101845 Vib (V=0) 15 0.105747D+01 0.024269 0.055882 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583266D+08 7.765867 17.881569 Rotational 0.733909D+06 5.865642 13.506141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000137 0.000001099 -0.000000291 2 6 -0.000000523 -0.000000177 0.000000864 3 8 -0.000002802 0.000002791 -0.000006895 4 6 0.000002397 -0.000009161 0.000005880 5 6 -0.000002243 0.000001042 0.000003720 6 6 0.000000983 0.000002867 -0.000000096 7 6 0.000003700 -0.000008357 -0.000001710 8 1 -0.000000826 0.000000217 0.000000719 9 1 -0.000001425 0.000001553 0.000001960 10 1 -0.000001048 -0.000001211 0.000001848 11 6 0.000002474 -0.000002215 0.000000551 12 1 0.000000291 -0.000000040 -0.000001189 13 1 -0.000000395 0.000001069 -0.000001973 14 1 0.000000196 0.000001102 -0.000000292 15 1 0.000001062 -0.000002041 0.000000256 16 1 0.000000669 0.000002109 -0.000002607 17 1 0.000000529 0.000000721 -0.000001771 18 1 -0.000000872 0.000001695 0.000001487 19 1 -0.000000442 0.000003295 -0.000001997 20 8 0.000001070 -0.000001023 0.000001178 21 1 -0.000001352 0.000001078 0.000000199 22 1 -0.000001297 0.000001489 0.000000748 23 1 -0.000000280 0.000002097 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009161 RMS 0.000002402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006524 RMS 0.000001177 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 --- 0.00020 0.00150 0.00205 0.00235 0.00294 Eigenvalues --- 0.00352 0.02202 0.03372 0.03662 0.04017 Eigenvalues --- 0.04347 0.04549 0.04644 0.04769 0.04808 Eigenvalues --- 0.04824 0.04873 0.04977 0.05807 0.05811 Eigenvalues --- 0.06301 0.07290 0.09783 0.10784 0.12380 Eigenvalues --- 0.12749 0.12771 0.12835 0.13189 0.13250 Eigenvalues --- 0.14157 0.14324 0.14620 0.15324 0.17974 Eigenvalues --- 0.18334 0.19226 0.21135 0.23466 0.23993 Eigenvalues --- 0.25378 0.27730 0.28354 0.29585 0.30798 Eigenvalues --- 0.32663 0.32821 0.33029 0.33341 0.33489 Eigenvalues --- 0.33551 0.33574 0.33802 0.34050 0.34152 Eigenvalues --- 0.34485 0.34525 0.34634 0.34783 0.35668 Eigenvalues --- 0.36484 0.45192 0.88356 Angle between quadratic step and forces= 76.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023609 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85688 0.00000 0.00000 0.00000 0.00000 2.85688 R2 2.06068 0.00000 0.00000 0.00000 0.00000 2.06069 R3 2.06916 -0.00000 0.00000 -0.00000 -0.00000 2.06915 R4 2.06936 -0.00000 0.00000 0.00000 0.00000 2.06936 R5 2.55617 -0.00000 0.00000 -0.00001 -0.00001 2.55617 R6 2.28977 -0.00000 0.00000 -0.00000 -0.00000 2.28977 R7 2.73321 0.00001 0.00000 0.00002 0.00002 2.73323 R8 2.87657 0.00000 0.00000 -0.00000 -0.00000 2.87657 R9 2.06692 0.00000 0.00000 0.00001 0.00001 2.06693 R10 2.07143 -0.00000 0.00000 -0.00002 -0.00002 2.07141 R11 2.91343 0.00000 0.00000 0.00000 0.00000 2.91343 R12 2.07455 -0.00000 0.00000 0.00000 0.00000 2.07455 R13 2.07672 0.00000 0.00000 0.00000 0.00000 2.07672 R14 2.90503 -0.00000 0.00000 -0.00001 -0.00001 2.90501 R15 2.90246 -0.00000 0.00000 0.00000 0.00000 2.90246 R16 2.08079 0.00000 0.00000 0.00000 0.00000 2.08080 R17 2.07152 -0.00000 0.00000 0.00000 0.00000 2.07152 R18 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 R19 2.07010 0.00000 0.00000 0.00000 0.00000 2.07010 R20 2.07152 -0.00000 0.00000 -0.00000 -0.00000 2.07152 R21 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07186 R22 2.07446 0.00000 0.00000 0.00000 0.00000 2.07446 A1 1.91014 0.00000 0.00000 0.00000 0.00000 1.91014 A2 1.92304 -0.00000 0.00000 0.00001 0.00001 1.92305 A3 1.92197 0.00000 0.00000 -0.00001 -0.00001 1.92196 A4 1.91834 0.00000 0.00000 0.00001 0.00001 1.91835 A5 1.91727 -0.00000 0.00000 -0.00001 -0.00001 1.91725 A6 1.87286 -0.00000 0.00000 -0.00000 -0.00000 1.87286 A7 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A8 2.19070 0.00000 0.00000 0.00000 0.00000 2.19070 A9 2.15866 -0.00000 0.00000 -0.00000 -0.00000 2.15866 A10 2.02250 0.00000 0.00000 -0.00001 -0.00001 2.02249 A11 1.87312 0.00000 0.00000 -0.00000 -0.00000 1.87311 A12 1.89511 -0.00000 0.00000 -0.00002 -0.00002 1.89509 A13 1.89933 -0.00000 0.00000 0.00000 0.00000 1.89934 A14 1.96852 -0.00000 0.00000 -0.00002 -0.00002 1.96850 A15 1.95017 0.00000 0.00000 0.00004 0.00004 1.95022 A16 1.87614 -0.00000 0.00000 -0.00001 -0.00001 1.87614 A17 1.98967 0.00000 0.00000 0.00002 0.00002 1.98968 A18 1.88650 -0.00000 0.00000 -0.00001 -0.00001 1.88649 A19 1.90423 -0.00000 0.00000 -0.00000 -0.00000 1.90423 A20 1.90653 0.00000 0.00000 0.00001 0.00001 1.90654 A21 1.91320 0.00000 0.00000 0.00001 0.00001 1.91321 A22 1.85908 -0.00000 0.00000 -0.00002 -0.00002 1.85905 A23 1.96520 -0.00000 0.00000 0.00000 0.00000 1.96520 A24 1.92233 -0.00000 0.00000 0.00000 0.00000 1.92233 A25 1.88023 0.00000 0.00000 -0.00000 -0.00000 1.88023 A26 1.92992 0.00000 0.00000 0.00002 0.00002 1.92994 A27 1.88330 -0.00000 0.00000 -0.00001 -0.00001 1.88329 A28 1.87977 -0.00000 0.00000 -0.00001 -0.00001 1.87975 A29 1.93319 0.00000 0.00000 0.00002 0.00002 1.93321 A30 1.93381 0.00000 0.00000 0.00002 0.00002 1.93384 A31 1.96086 0.00000 0.00000 0.00000 0.00000 1.96086 A32 1.87765 -0.00000 0.00000 -0.00002 -0.00002 1.87764 A33 1.87429 -0.00000 0.00000 -0.00002 -0.00002 1.87427 A34 1.88072 -0.00000 0.00000 -0.00001 -0.00001 1.88070 A35 1.93931 -0.00000 0.00000 -0.00001 -0.00001 1.93931 A36 1.94498 -0.00000 0.00000 -0.00001 -0.00001 1.94496 A37 1.93577 0.00000 0.00000 0.00000 0.00000 1.93577 A38 1.88294 0.00000 0.00000 0.00001 0.00001 1.88295 A39 1.87841 0.00000 0.00000 0.00000 0.00000 1.87841 A40 1.87968 0.00000 0.00000 0.00001 0.00001 1.87969 D1 -3.13319 -0.00000 0.00000 0.00023 0.00023 -3.13296 D2 0.00953 0.00000 0.00000 0.00026 0.00026 0.00979 D3 -1.02189 -0.00000 0.00000 0.00026 0.00026 -1.02164 D4 2.12082 0.00000 0.00000 0.00028 0.00028 2.12110 D5 1.04071 -0.00000 0.00000 0.00025 0.00025 1.04096 D6 -2.09976 0.00000 0.00000 0.00028 0.00028 -2.09948 D7 -3.14119 0.00000 0.00000 0.00008 0.00008 -3.14110 D8 -0.00069 -0.00000 0.00000 0.00006 0.00006 -0.00063 D9 -3.11752 0.00000 0.00000 -0.00060 -0.00060 -3.11812 D10 -0.98471 -0.00000 0.00000 -0.00064 -0.00064 -0.98535 D11 1.05250 -0.00000 0.00000 -0.00066 -0.00066 1.05184 D12 -3.06060 0.00000 0.00000 0.00003 0.00003 -3.06057 D13 -0.93731 0.00000 0.00000 0.00004 0.00004 -0.93727 D14 1.07759 -0.00000 0.00000 0.00000 0.00000 1.07760 D15 1.13615 0.00000 0.00000 0.00006 0.00006 1.13622 D16 -3.02374 0.00000 0.00000 0.00008 0.00008 -3.02367 D17 -1.00884 -0.00000 0.00000 0.00004 0.00004 -1.00879 D18 -0.97978 0.00000 0.00000 0.00006 0.00006 -0.97972 D19 1.14351 0.00000 0.00000 0.00007 0.00007 1.14358 D20 -3.12477 -0.00000 0.00000 0.00003 0.00003 -3.12473 D21 -1.10570 0.00000 0.00000 0.00003 0.00003 -1.10567 D22 3.01455 -0.00000 0.00000 0.00001 0.00001 3.01456 D23 0.96881 -0.00000 0.00000 0.00002 0.00002 0.96883 D24 3.06530 0.00000 0.00000 0.00003 0.00003 3.06533 D25 0.90237 -0.00000 0.00000 0.00001 0.00001 0.90238 D26 -1.14338 0.00000 0.00000 0.00002 0.00002 -1.14335 D27 1.03439 0.00000 0.00000 0.00005 0.00005 1.03444 D28 -1.12854 -0.00000 0.00000 0.00002 0.00002 -1.12852 D29 3.10890 0.00000 0.00000 0.00004 0.00004 3.10894 D30 -3.11573 -0.00000 0.00000 0.00005 0.00005 -3.11568 D31 -1.03332 0.00000 0.00000 0.00006 0.00006 -1.03327 D32 1.07139 0.00000 0.00000 0.00006 0.00006 1.07144 D33 -0.95701 0.00000 0.00000 0.00007 0.00007 -0.95694 D34 1.12540 0.00000 0.00000 0.00007 0.00007 1.12548 D35 -3.05307 0.00000 0.00000 0.00008 0.00008 -3.05300 D36 1.09474 -0.00000 0.00000 0.00005 0.00005 1.09479 D37 -3.10604 -0.00000 0.00000 0.00006 0.00006 -3.10597 D38 -1.00133 0.00000 0.00000 0.00006 0.00006 -1.00126 D39 -3.10143 0.00000 0.00000 0.00003 0.00003 -3.10140 D40 -1.00089 0.00000 0.00000 0.00003 0.00003 -1.00086 D41 1.09312 0.00000 0.00000 0.00003 0.00003 1.09315 D42 0.99852 -0.00000 0.00000 0.00001 0.00001 0.99854 D43 3.09906 -0.00000 0.00000 0.00001 0.00001 3.09907 D44 -1.09012 -0.00000 0.00000 0.00001 0.00001 -1.09011 D45 -1.05539 0.00000 0.00000 0.00002 0.00002 -1.05537 D46 1.04515 0.00000 0.00000 0.00002 0.00002 1.04516 D47 3.13915 0.00000 0.00000 0.00002 0.00002 3.13917 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.904581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,22) 1.095 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3527 -DE/DX = 0.0 ! ! R6 R(2,20) 1.2117 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4464 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5222 -DE/DX = 0.0 ! ! R9 R(4,18) 1.0938 -DE/DX = 0.0 ! ! R10 R(4,19) 1.0962 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5417 -DE/DX = 0.0 ! ! R12 R(5,16) 1.0978 -DE/DX = 0.0 ! ! R13 R(5,17) 1.099 -DE/DX = 0.0 ! ! R14 R(6,7) 1.5373 -DE/DX = 0.0 ! ! R15 R(6,11) 1.5359 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1011 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R18 R(7,9) 1.098 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0954 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0962 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0964 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,21) 109.4429 -DE/DX = 0.0 ! ! A2 A(2,1,22) 110.1821 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.1207 -DE/DX = 0.0 ! ! A4 A(21,1,22) 109.9126 -DE/DX = 0.0 ! ! A5 A(21,1,23) 109.8512 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.307 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8001 -DE/DX = 0.0 ! ! A8 A(1,2,20) 125.5178 -DE/DX = 0.0 ! ! A9 A(3,2,20) 123.6821 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.8806 -DE/DX = 0.0 ! ! A11 A(3,4,5) 107.3216 -DE/DX = 0.0 ! ! A12 A(3,4,18) 108.5819 -DE/DX = 0.0 ! ! A13 A(3,4,19) 108.8238 -DE/DX = 0.0 ! ! A14 A(5,4,18) 112.7882 -DE/DX = 0.0 ! ! A15 A(5,4,19) 111.7366 -DE/DX = 0.0 ! ! A16 A(18,4,19) 107.4952 -DE/DX = 0.0 ! ! A17 A(4,5,6) 113.9995 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.0886 -DE/DX = 0.0 ! ! A19 A(4,5,17) 109.1044 -DE/DX = 0.0 ! ! A20 A(6,5,16) 109.2361 -DE/DX = 0.0 ! ! A21 A(6,5,17) 109.6183 -DE/DX = 0.0 ! ! A22 A(16,5,17) 106.5173 -DE/DX = 0.0 ! ! A23 A(5,6,7) 112.5976 -DE/DX = 0.0 ! ! A24 A(5,6,11) 110.1415 -DE/DX = 0.0 ! ! A25 A(5,6,15) 107.7294 -DE/DX = 0.0 ! ! A26 A(7,6,11) 110.5765 -DE/DX = 0.0 ! ! A27 A(7,6,15) 107.9051 -DE/DX = 0.0 ! ! A28 A(11,6,15) 107.7027 -DE/DX = 0.0 ! ! A29 A(6,7,8) 110.7638 -DE/DX = 0.0 ! ! A30 A(6,7,9) 110.7992 -DE/DX = 0.0 ! ! A31 A(6,7,10) 112.3488 -DE/DX = 0.0 ! ! A32 A(8,7,9) 107.5817 -DE/DX = 0.0 ! ! A33 A(8,7,10) 107.3889 -DE/DX = 0.0 ! ! A34 A(9,7,10) 107.7572 -DE/DX = 0.0 ! ! A35 A(6,11,12) 111.1145 -DE/DX = 0.0 ! ! A36 A(6,11,13) 111.4389 -DE/DX = 0.0 ! ! A37 A(6,11,14) 110.9114 -DE/DX = 0.0 ! ! A38 A(12,11,13) 107.8845 -DE/DX = 0.0 ! ! A39 A(12,11,14) 107.6249 -DE/DX = 0.0 ! ! A40 A(13,11,14) 107.698 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) -179.5184 -DE/DX = 0.0 ! ! D2 D(21,1,2,20) 0.5459 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) -58.5502 -DE/DX = 0.0 ! ! D4 D(22,1,2,20) 121.5141 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) 59.6281 -DE/DX = 0.0 ! ! D6 D(23,1,2,20) -120.3076 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.9767 -DE/DX = 0.0 ! ! D8 D(20,2,3,4) -0.0395 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -178.6205 -DE/DX = 0.0 ! ! D10 D(2,3,4,18) -56.4197 -DE/DX = 0.0 ! ! D11 D(2,3,4,19) 60.3037 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) -175.3596 -DE/DX = 0.0 ! ! D13 D(3,4,5,16) -53.7041 -DE/DX = 0.0 ! ! D14 D(3,4,5,17) 61.7415 -DE/DX = 0.0 ! ! D15 D(18,4,5,6) 65.0968 -DE/DX = 0.0 ! ! D16 D(18,4,5,16) -173.2476 -DE/DX = 0.0 ! ! D17 D(18,4,5,17) -57.802 -DE/DX = 0.0 ! ! D18 D(19,4,5,6) -56.1372 -DE/DX = 0.0 ! ! D19 D(19,4,5,16) 65.5184 -DE/DX = 0.0 ! ! D20 D(19,4,5,17) -179.036 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -63.352 -DE/DX = 0.0 ! ! D22 D(4,5,6,11) 172.7211 -DE/DX = 0.0 ! ! D23 D(4,5,6,15) 55.5085 -DE/DX = 0.0 ! ! D24 D(16,5,6,7) 175.629 -DE/DX = 0.0 ! ! D25 D(16,5,6,11) 51.702 -DE/DX = 0.0 ! ! D26 D(16,5,6,15) -65.5106 -DE/DX = 0.0 ! ! D27 D(17,5,6,7) 59.2662 -DE/DX = 0.0 ! ! D28 D(17,5,6,11) -64.6608 -DE/DX = 0.0 ! ! D29 D(17,5,6,15) 178.1266 -DE/DX = 0.0 ! ! D30 D(5,6,7,8) -178.5183 -DE/DX = 0.0 ! ! D31 D(5,6,7,9) -59.2051 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 61.3859 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -54.8324 -DE/DX = 0.0 ! ! D34 D(11,6,7,9) 64.4808 -DE/DX = 0.0 ! ! D35 D(11,6,7,10) -174.9282 -DE/DX = 0.0 ! ! D36 D(15,6,7,8) 62.724 -DE/DX = 0.0 ! ! D37 D(15,6,7,9) -177.9628 -DE/DX = 0.0 ! ! D38 D(15,6,7,10) -57.3718 -DE/DX = 0.0 ! ! D39 D(5,6,11,12) -177.6986 -DE/DX = 0.0 ! ! D40 D(5,6,11,13) -57.3467 -DE/DX = 0.0 ! ! D41 D(5,6,11,14) 62.6311 -DE/DX = 0.0 ! ! D42 D(7,6,11,12) 57.2112 -DE/DX = 0.0 ! ! D43 D(7,6,11,13) 177.5631 -DE/DX = 0.0 ! ! D44 D(7,6,11,14) -62.4591 -DE/DX = 0.0 ! ! D45 D(15,6,11,12) -60.4694 -DE/DX = 0.0 ! ! D46 D(15,6,11,13) 59.8824 -DE/DX = 0.0 ! ! D47 D(15,6,11,14) 179.8603 -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 0.788985D+00 0.200540D+01 0.668929D+01 x 0.788887D+00 0.200515D+01 0.668846D+01 y -0.909271D-02 -0.231114D-01 -0.770912D-01 z -0.852761D-02 -0.216750D-01 -0.723001D-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 0.804132D+02 0.119160D+02 0.132583D+02 aniso 0.293991D+02 0.435650D+01 0.484726D+01 xx 0.831053D+02 0.123149D+02 0.137022D+02 yx -0.740317D+00 -0.109704D+00 -0.122062D+00 yy 0.657996D+02 0.975049D+01 0.108489D+02 zx 0.994875D+01 0.147425D+01 0.164033D+01 zy 0.266721D+01 0.395239D+00 0.439763D+00 zz 0.923347D+02 0.136826D+02 0.152239D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.30032146 -0.14266604 0.38024491 6 -3.12695836 -0.01150198 -0.01306031 8 -4.35213501 0.07813540 2.22857525 6 -7.07896031 0.20698651 2.09350349 6 -8.06396960 0.35760297 4.79196873 6 -10.96936098 0.29242111 4.99825221 6 -12.23054628 2.57759953 3.72289202 1 -14.28856237 2.49982386 3.94588281 1 -11.57437879 4.35202539 4.57511985 1 -11.83104662 2.66620804 1.69364151 6 -11.76976305 0.10752303 7.78203748 1 -13.82983463 -0.01835579 7.95940044 1 -10.94927609 -1.56064659 8.69671839 1 -11.14885609 1.77818685 8.84351661 1 -11.63472048 -1.42670682 4.03306405 1 -7.26718777 -1.23359225 5.85826138 1 -7.34024322 2.08763638 5.68413675 1 -7.60514044 1.85076681 0.95627632 1 -7.77999485 -1.47816836 1.11389947 8 -4.18813821 0.01007603 -2.04196976 1 0.64509699 -0.19684719 -1.44996501 1 0.34721034 1.49962661 1.45958891 1 0.18867061 -1.82992470 1.47398983 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.788985D+00 0.200540D+01 0.668929D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.788985D+00 0.200540D+01 0.668929D+01 Dipole polarizability, Alpha (dipole orientation). 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TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 23 minutes 11.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 56.4 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 16:16:07 2021.