Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/494740/Gau-21311.inp" -scrdir="/scratch/webmo-13362/494740/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21312. 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 28-Jun-2020 ****************************************** %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; ---------------------- C6H12 cyclohexane boat ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51931 B2 1.51931 B3 1.5266 B4 1.51931 B5 1.5266 B6 1.10718 B7 1.10796 B8 1.10848 B9 1.10769 B10 1.10796 B11 1.10718 B12 1.10718 B13 1.10796 B14 1.10769 B15 1.10848 B16 1.10718 B17 1.10796 A1 111.58193 A2 112.81856 A3 112.81856 A4 112.81856 A5 110.17559 A6 109.57641 A7 110.02545 A8 109.80294 A9 109.57641 A10 110.17559 A11 109.33505 A12 109.32834 A13 109.80294 A14 110.02545 A15 109.33505 A16 109.32834 D1 -51.76459 D2 0. D3 51.76459 D4 122.49902 D5 -122.05537 D6 70.6556 D7 -173.74721 D8 122.05537 D9 -122.49902 D10 -174.73322 D11 70.43031 D12 173.74721 D13 -70.6556 D14 174.73322 D15 -70.43031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 estimate D2E/DX2 ! ! R2 R(1,6) 1.5266 estimate D2E/DX2 ! ! R3 R(1,17) 1.1072 estimate D2E/DX2 ! ! R4 R(1,18) 1.108 estimate D2E/DX2 ! ! R5 R(2,3) 1.5193 estimate D2E/DX2 ! ! R6 R(2,15) 1.1077 estimate D2E/DX2 ! ! R7 R(2,16) 1.1085 estimate D2E/DX2 ! ! R8 R(3,4) 1.5266 estimate D2E/DX2 ! ! R9 R(3,13) 1.1072 estimate D2E/DX2 ! ! R10 R(3,14) 1.108 estimate D2E/DX2 ! ! R11 R(4,5) 1.5193 estimate D2E/DX2 ! ! R12 R(4,11) 1.108 estimate D2E/DX2 ! ! R13 R(4,12) 1.1072 estimate D2E/DX2 ! ! R14 R(5,6) 1.5193 estimate D2E/DX2 ! ! R15 R(5,9) 1.1085 estimate D2E/DX2 ! ! R16 R(5,10) 1.1077 estimate D2E/DX2 ! ! R17 R(6,7) 1.1072 estimate D2E/DX2 ! ! R18 R(6,8) 1.108 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.8186 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.335 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.3283 estimate D2E/DX2 ! ! A4 A(6,1,17) 110.1756 estimate D2E/DX2 ! ! A5 A(6,1,18) 109.5764 estimate D2E/DX2 ! ! A6 A(17,1,18) 105.3322 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.5819 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.8029 estimate D2E/DX2 ! ! A9 A(1,2,16) 110.0254 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.8029 estimate D2E/DX2 ! ! A11 A(3,2,16) 110.0254 estimate D2E/DX2 ! ! A12 A(15,2,16) 105.4206 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.8186 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.335 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.3283 estimate D2E/DX2 ! ! A16 A(4,3,13) 110.1756 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.5764 estimate D2E/DX2 ! ! A18 A(13,3,14) 105.3322 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.8186 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.5764 estimate D2E/DX2 ! ! A21 A(3,4,12) 110.1756 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.3283 estimate D2E/DX2 ! ! A23 A(5,4,12) 109.335 estimate D2E/DX2 ! ! A24 A(11,4,12) 105.3322 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.5819 estimate D2E/DX2 ! ! A26 A(4,5,9) 110.0254 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.8029 estimate D2E/DX2 ! ! A28 A(6,5,9) 110.0254 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.8029 estimate D2E/DX2 ! ! A30 A(9,5,10) 105.4206 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.8186 estimate D2E/DX2 ! ! A32 A(1,6,7) 110.1756 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.5764 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.335 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.3283 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.3322 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 51.7646 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 173.7472 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -70.6556 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 174.7332 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -63.2842 estimate D2E/DX2 ! ! D6 D(17,1,2,16) 52.313 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -70.4303 estimate D2E/DX2 ! ! D8 D(18,1,2,15) 51.5523 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 167.1495 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 122.499 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -122.0554 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -122.499 estimate D2E/DX2 ! ! D14 D(17,1,6,7) 0.0 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 115.4456 estimate D2E/DX2 ! ! D16 D(18,1,6,5) 122.0554 estimate D2E/DX2 ! ! D17 D(18,1,6,7) -115.4456 estimate D2E/DX2 ! ! D18 D(18,1,6,8) 0.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -51.7646 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -174.7332 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 70.4303 estimate D2E/DX2 ! ! D22 D(15,2,3,4) -173.7472 estimate D2E/DX2 ! ! D23 D(15,2,3,13) 63.2842 estimate D2E/DX2 ! ! D24 D(15,2,3,14) -51.5523 estimate D2E/DX2 ! ! D25 D(16,2,3,4) 70.6556 estimate D2E/DX2 ! ! D26 D(16,2,3,13) -52.313 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -167.1495 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 122.0554 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -122.499 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 122.499 estimate D2E/DX2 ! ! D32 D(13,3,4,11) -115.4456 estimate D2E/DX2 ! ! D33 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -122.0554 estimate D2E/DX2 ! ! D35 D(14,3,4,11) 0.0 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 115.4456 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 51.7646 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -70.6556 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 173.7472 estimate D2E/DX2 ! ! D40 D(11,4,5,6) -70.4303 estimate D2E/DX2 ! ! D41 D(11,4,5,9) 167.1495 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 51.5523 estimate D2E/DX2 ! ! D43 D(12,4,5,6) 174.7332 estimate D2E/DX2 ! ! D44 D(12,4,5,9) 52.313 estimate D2E/DX2 ! ! D45 D(12,4,5,10) -63.2842 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -51.7646 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -174.7332 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 70.4303 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 70.6556 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -52.313 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -167.1495 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -173.7472 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 63.2842 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -51.5523 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= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519310 3 6 0 1.412795 0.000000 2.078159 4 6 0 2.283654 -1.105259 1.486123 5 6 0 1.543099 -1.958437 0.470265 6 6 0 0.870860 -1.105259 -0.592036 7 1 0 0.266213 -1.754099 -1.254799 8 1 0 1.644608 -0.657693 -1.246693 9 1 0 0.789909 -2.590297 0.982306 10 1 0 2.246605 -2.667890 -0.008000 11 1 0 3.177024 -0.657693 1.007423 12 1 0 2.677544 -1.754099 2.292164 13 1 0 1.371010 -0.095899 3.180385 14 1 0 1.882613 0.985119 1.887402 15 1 0 -0.552007 0.883993 1.894581 16 1 0 -0.558353 -0.879139 1.898895 17 1 0 -1.040321 -0.095899 -0.366578 18 1 0 0.350198 0.985119 -0.366714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519310 0.000000 3 C 2.512914 1.519310 0.000000 4 C 2.940278 2.537277 1.526598 0.000000 5 C 2.537277 2.705018 2.537277 1.519310 0.000000 6 C 1.526598 2.537277 2.940278 2.512914 1.519310 7 H 2.173074 3.292933 3.937019 3.464638 2.155931 8 H 2.165996 3.284519 3.397196 2.842002 2.156428 9 H 2.880715 2.760791 2.880715 2.165743 1.108480 10 H 3.487827 3.807564 3.487827 2.162311 1.107693 11 H 3.397196 3.284519 2.165996 1.107961 2.156428 12 H 3.937019 3.292933 2.173074 1.107179 2.155931 13 H 3.464638 2.155931 1.107179 2.173074 3.292933 14 H 2.842002 2.156428 1.107961 2.165996 3.284519 15 H 2.162311 1.107693 2.162311 3.487827 3.807564 16 H 2.165743 1.108480 2.165743 2.880715 2.760791 17 H 1.107179 2.155931 3.464638 3.937019 3.292933 18 H 1.107961 2.156428 2.842002 3.397196 3.284519 6 7 8 9 10 6 C 0.000000 7 H 1.107179 0.000000 8 H 1.107961 1.761291 0.000000 9 H 2.165743 2.445020 3.071466 0.000000 10 H 2.162311 2.512265 2.436730 1.763148 0.000000 11 H 2.842002 3.846111 2.725681 3.071466 2.436730 12 H 3.464638 4.288993 3.846111 2.445020 2.512265 13 H 3.937019 4.862207 4.470961 3.375092 4.188986 14 H 3.397196 4.470961 3.546551 3.846661 4.131527 15 H 3.487827 4.188986 4.131527 3.834536 4.905906 16 H 2.880715 3.375092 3.846661 2.363473 3.834536 17 H 2.173074 2.290326 2.880809 3.375092 4.188986 18 H 2.165996 2.880809 2.269073 3.846661 4.131527 11 12 13 14 15 11 H 0.000000 12 H 1.761291 0.000000 13 H 2.880809 2.290326 0.000000 14 H 2.269073 2.880809 1.761291 0.000000 15 H 4.131527 4.188986 2.512265 2.436730 0.000000 16 H 3.846661 3.375092 2.445020 3.071466 1.763148 17 H 4.470961 4.862207 4.288993 3.846111 2.512265 18 H 3.546551 4.470961 3.846111 2.725681 2.436730 16 17 18 16 H 0.000000 17 H 2.445020 0.000000 18 H 3.071466 1.761291 0.000000 Stoichiometry C6H12 Framework group C2V[SGV(C2H4),X(C4H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256457 0.763299 -0.204951 2 6 0 0.000000 1.352509 0.413474 3 6 0 1.256457 0.763299 -0.204951 4 6 0 1.256457 -0.763299 -0.204951 5 6 0 -0.000000 -1.352509 0.413474 6 6 0 -1.256457 -0.763299 -0.204951 7 1 0 -2.144497 -1.145163 0.334873 8 1 0 -1.362840 -1.134536 -1.243432 9 1 0 -0.000000 -1.181737 1.508721 10 1 0 -0.000000 -2.452953 0.286960 11 1 0 1.362840 -1.134536 -1.243432 12 1 0 2.144497 -1.145163 0.334873 13 1 0 2.144497 1.145163 0.334873 14 1 0 1.362840 1.134536 -1.243432 15 1 0 0.000000 2.452953 0.286960 16 1 0 0.000000 1.181737 1.508721 17 1 0 -2.144497 1.145163 0.334873 18 1 0 -1.362840 1.134536 -1.243432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4005058 4.2340023 2.5384316 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.4790469681 Hartrees. NAtoms= 18 NActive= 18 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.46D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (A2) (B2) Virtual (A1) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A2) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32775740. 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) = -235.866202078 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17307 -10.17306 -10.17220 -10.17216 -10.17199 Alpha occ. eigenvalues -- -10.17196 -0.82483 -0.73260 -0.73234 -0.60826 Alpha occ. eigenvalues -- -0.59927 -0.51173 -0.47776 -0.47368 -0.42894 Alpha occ. eigenvalues -- -0.39587 -0.36791 -0.36481 -0.36476 -0.35299 Alpha occ. eigenvalues -- -0.33650 -0.29677 -0.28878 -0.28708 Alpha virt. eigenvalues -- 0.07548 0.09892 0.13129 0.14132 0.14476 Alpha virt. eigenvalues -- 0.14895 0.17311 0.17763 0.17973 0.19674 Alpha virt. eigenvalues -- 0.20274 0.22465 0.23650 0.24492 0.25977 Alpha virt. eigenvalues -- 0.28671 0.33271 0.35898 0.50533 0.51325 Alpha virt. eigenvalues -- 0.55238 0.56477 0.57252 0.61766 0.62495 Alpha virt. eigenvalues -- 0.65731 0.66301 0.67080 0.71472 0.72032 Alpha virt. eigenvalues -- 0.73565 0.78300 0.81043 0.81626 0.85179 Alpha virt. eigenvalues -- 0.85701 0.86122 0.87160 0.87303 0.91244 Alpha virt. eigenvalues -- 0.91334 0.91856 0.92659 0.96651 0.96708 Alpha virt. eigenvalues -- 0.97839 0.99397 1.17080 1.22389 1.33199 Alpha virt. eigenvalues -- 1.37489 1.37654 1.41449 1.47965 1.63461 Alpha virt. eigenvalues -- 1.73214 1.75326 1.75840 1.78967 1.86752 Alpha virt. eigenvalues -- 1.87854 1.93288 1.95822 1.95868 1.99946 Alpha virt. eigenvalues -- 2.05064 2.06144 2.08032 2.17706 2.20699 Alpha virt. eigenvalues -- 2.26984 2.30327 2.32216 2.34247 2.38184 Alpha virt. eigenvalues -- 2.43864 2.45681 2.48590 2.49654 2.64491 Alpha virt. eigenvalues -- 2.66089 2.71807 2.77488 2.83680 4.13362 Alpha virt. eigenvalues -- 4.24924 4.31047 4.42738 4.55619 4.69377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011057 0.392716 -0.044816 -0.016267 -0.050273 0.362615 2 C 0.392716 4.968667 0.392716 -0.050273 -0.009845 -0.050273 3 C -0.044816 0.392716 5.011057 0.362615 -0.050273 -0.016267 4 C -0.016267 -0.050273 0.362615 5.011057 0.392716 -0.044816 5 C -0.050273 -0.009845 -0.050273 0.392716 4.968667 0.392716 6 C 0.362615 -0.050273 -0.016267 -0.044816 0.392716 5.011057 7 H -0.035399 0.002767 -0.000017 0.005291 -0.033427 0.372300 8 H -0.038152 0.002803 0.000287 -0.004730 -0.039752 0.375226 9 H -0.004105 0.002261 -0.004105 -0.040994 0.375580 -0.040994 10 H 0.005595 0.000226 0.005595 -0.034175 0.371364 -0.034175 11 H 0.000287 0.002803 -0.038152 0.375226 -0.039752 -0.004730 12 H -0.000017 0.002767 -0.035399 0.372300 -0.033427 0.005291 13 H 0.005291 -0.033427 0.372300 -0.035399 0.002767 -0.000017 14 H -0.004730 -0.039752 0.375226 -0.038152 0.002803 0.000287 15 H -0.034175 0.371364 -0.034175 0.005595 0.000226 0.005595 16 H -0.040994 0.375580 -0.040994 -0.004105 0.002261 -0.004105 17 H 0.372300 -0.033427 0.005291 -0.000017 0.002767 -0.035399 18 H 0.375226 -0.039752 -0.004730 0.000287 0.002803 -0.038152 7 8 9 10 11 12 1 C -0.035399 -0.038152 -0.004105 0.005595 0.000287 -0.000017 2 C 0.002767 0.002803 0.002261 0.000226 0.002803 0.002767 3 C -0.000017 0.000287 -0.004105 0.005595 -0.038152 -0.035399 4 C 0.005291 -0.004730 -0.040994 -0.034175 0.375226 0.372300 5 C -0.033427 -0.039752 0.375580 0.371364 -0.039752 -0.033427 6 C 0.372300 0.375226 -0.040994 -0.034175 -0.004730 0.005291 7 H 0.612357 -0.038054 -0.005470 -0.001171 -0.000036 -0.000204 8 H -0.038054 0.617697 0.006144 -0.006113 0.004754 -0.000036 9 H -0.005470 0.006144 0.620297 -0.038898 0.006144 -0.005470 10 H -0.001171 -0.006113 -0.038898 0.613432 -0.006113 -0.001171 11 H -0.000036 0.004754 0.006144 -0.006113 0.617697 -0.038054 12 H -0.000204 -0.000036 -0.005470 -0.001171 -0.038054 0.612357 13 H 0.000012 0.000009 0.000470 -0.000133 0.004614 -0.013025 14 H 0.000009 -0.000117 -0.000118 -0.000172 -0.012587 0.004614 15 H -0.000133 -0.000172 -0.000076 -0.000007 -0.000172 -0.000133 16 H 0.000470 -0.000118 -0.000147 -0.000076 -0.000118 0.000470 17 H -0.013025 0.004614 0.000470 -0.000133 0.000009 0.000012 18 H 0.004614 -0.012587 -0.000118 -0.000172 -0.000117 0.000009 13 14 15 16 17 18 1 C 0.005291 -0.004730 -0.034175 -0.040994 0.372300 0.375226 2 C -0.033427 -0.039752 0.371364 0.375580 -0.033427 -0.039752 3 C 0.372300 0.375226 -0.034175 -0.040994 0.005291 -0.004730 4 C -0.035399 -0.038152 0.005595 -0.004105 -0.000017 0.000287 5 C 0.002767 0.002803 0.000226 0.002261 0.002767 0.002803 6 C -0.000017 0.000287 0.005595 -0.004105 -0.035399 -0.038152 7 H 0.000012 0.000009 -0.000133 0.000470 -0.013025 0.004614 8 H 0.000009 -0.000117 -0.000172 -0.000118 0.004614 -0.012587 9 H 0.000470 -0.000118 -0.000076 -0.000147 0.000470 -0.000118 10 H -0.000133 -0.000172 -0.000007 -0.000076 -0.000133 -0.000172 11 H 0.004614 -0.012587 -0.000172 -0.000118 0.000009 -0.000117 12 H -0.013025 0.004614 -0.000133 0.000470 0.000012 0.000009 13 H 0.612357 -0.038054 -0.001171 -0.005470 -0.000204 -0.000036 14 H -0.038054 0.617697 -0.006113 0.006144 -0.000036 0.004754 15 H -0.001171 -0.006113 0.613432 -0.038898 -0.001171 -0.006113 16 H -0.005470 0.006144 -0.038898 0.620297 -0.005470 0.006144 17 H -0.000204 -0.000036 -0.001171 -0.005470 0.612357 -0.038054 18 H -0.000036 0.004754 -0.006113 0.006144 -0.038054 0.617697 Mulliken charges: 1 1 C -0.256160 2 C -0.257923 3 C -0.256160 4 C -0.256160 5 C -0.257923 6 C -0.256160 7 H 0.129114 8 H 0.128295 9 H 0.129130 10 H 0.126296 11 H 0.128295 12 H 0.129114 13 H 0.129114 14 H 0.128295 15 H 0.126296 16 H 0.129130 17 H 0.129114 18 H 0.128295 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001249 2 C -0.002497 3 C 0.001249 4 C 0.001249 5 C -0.002497 6 C 0.001249 Electronic spatial extent (au): = 586.3680 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0309 Tot= 0.0309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1634 YY= -40.2179 ZZ= -39.3198 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2630 YY= -0.3175 ZZ= 0.5806 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5978 XYY= -0.0000 XXY= 0.0000 XXZ= 1.6519 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.5372 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.1932 YYYY= -340.5866 ZZZZ= -106.2739 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.3242 XXZZ= -77.0037 YYZZ= -76.3250 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.564790469681D+02 E-N=-1.057680843274D+03 KE= 2.335288346731D+02 Symmetry A1 KE= 7.697349688915D+01 Symmetry A2 KE= 3.944020049746D+01 Symmetry B1 KE= 4.146582886415D+01 Symmetry B2 KE= 7.564930842229D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014545168 0.014220659 -0.008589175 2 6 -0.014330583 0.004682991 0.009742358 3 6 0.002636842 0.014220659 0.016684810 4 6 0.020049698 -0.007879015 0.004847031 5 6 0.003175296 -0.017534744 -0.002158661 6 6 0.002867689 -0.007879015 -0.020426954 7 1 0.004013773 0.003056760 0.003023644 8 1 -0.002757273 -0.003369593 0.004005106 9 1 0.003597129 0.004049923 -0.002445436 10 1 -0.004073278 0.003470996 0.002769136 11 1 -0.004738530 -0.003369593 0.001090765 12 1 -0.001335273 0.003056760 -0.004844568 13 1 -0.000084803 0.001469716 -0.005694675 14 1 -0.003955228 -0.004363727 0.000558252 15 1 0.002670160 -0.005087495 -0.001815255 16 1 0.003519278 0.004148728 -0.002392510 17 1 0.005264242 0.001469716 0.002173537 18 1 -0.001973971 -0.004363727 0.003472594 ------------------------------------------------------------------- Cartesian Forces: Max 0.020426954 RMS 0.007473788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018230296 RMS 0.003726183 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00451 0.00590 0.00850 0.02045 0.02095 Eigenvalues --- 0.03501 0.03587 0.03868 0.04275 0.04746 Eigenvalues --- 0.04854 0.04913 0.05320 0.05486 0.05888 Eigenvalues --- 0.06142 0.08283 0.08283 0.08460 0.08461 Eigenvalues --- 0.08461 0.08462 0.08892 0.09186 0.12192 Eigenvalues --- 0.12241 0.12358 0.18458 0.19815 0.21842 Eigenvalues --- 0.27163 0.28037 0.28969 0.29740 0.30295 Eigenvalues --- 0.30433 0.32762 0.32762 0.32817 0.32817 Eigenvalues --- 0.32817 0.32817 0.32846 0.32846 0.32901 Eigenvalues --- 0.32901 0.32901 0.32901 RFO step: Lambda=-5.11451931D-03 EMin= 4.51164226D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01805011 RMS(Int)= 0.00007337 Iteration 2 RMS(Cart)= 0.00007590 RMS(Int)= 0.00002311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002311 ClnCor: largest displacement from symmetrization is 6.09D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87108 0.01001 0.00000 0.03236 0.03236 2.90344 R2 2.88485 0.01823 0.00000 0.06026 0.06026 2.94512 R3 2.09226 -0.00579 0.00000 -0.01734 -0.01734 2.07493 R4 2.09374 -0.00565 0.00000 -0.01696 -0.01696 2.07678 R5 2.87108 0.01001 0.00000 0.03236 0.03236 2.90344 R6 2.09324 -0.00601 0.00000 -0.01800 -0.01800 2.07523 R7 2.09472 -0.00588 0.00000 -0.01768 -0.01768 2.07704 R8 2.88485 0.01823 0.00000 0.06026 0.06026 2.94512 R9 2.09226 -0.00579 0.00000 -0.01734 -0.01734 2.07493 R10 2.09374 -0.00565 0.00000 -0.01696 -0.01696 2.07678 R11 2.87108 0.01001 0.00000 0.03236 0.03236 2.90344 R12 2.09374 -0.00565 0.00000 -0.01696 -0.01696 2.07678 R13 2.09226 -0.00579 0.00000 -0.01734 -0.01734 2.07493 R14 2.87108 0.01001 0.00000 0.03236 0.03236 2.90344 R15 2.09472 -0.00588 0.00000 -0.01768 -0.01768 2.07704 R16 2.09324 -0.00601 0.00000 -0.01800 -0.01800 2.07523 R17 2.09226 -0.00579 0.00000 -0.01734 -0.01734 2.07493 R18 2.09374 -0.00565 0.00000 -0.01696 -0.01696 2.07678 A1 1.96906 -0.00002 0.00000 0.00225 0.00223 1.97129 A2 1.90826 0.00001 0.00000 0.00117 0.00112 1.90937 A3 1.90814 -0.00141 0.00000 -0.01785 -0.01785 1.89029 A4 1.92293 0.00054 0.00000 0.00980 0.00977 1.93270 A5 1.91247 0.00095 0.00000 0.00584 0.00582 1.91828 A6 1.83839 -0.00010 0.00000 -0.00171 -0.00178 1.83661 A7 1.94747 0.00066 0.00000 0.00444 0.00441 1.95188 A8 1.91642 0.00006 0.00000 0.00430 0.00427 1.92069 A9 1.92031 -0.00050 0.00000 -0.00712 -0.00712 1.91318 A10 1.91642 0.00006 0.00000 0.00430 0.00427 1.92069 A11 1.92031 -0.00050 0.00000 -0.00712 -0.00712 1.91318 A12 1.83994 0.00020 0.00000 0.00101 0.00103 1.84097 A13 1.96906 -0.00002 0.00000 0.00225 0.00223 1.97129 A14 1.90826 0.00001 0.00000 0.00117 0.00112 1.90937 A15 1.90814 -0.00141 0.00000 -0.01785 -0.01785 1.89029 A16 1.92293 0.00054 0.00000 0.00980 0.00977 1.93270 A17 1.91247 0.00095 0.00000 0.00584 0.00582 1.91828 A18 1.83839 -0.00010 0.00000 -0.00171 -0.00178 1.83661 A19 1.96906 -0.00002 0.00000 0.00225 0.00223 1.97129 A20 1.91247 0.00095 0.00000 0.00584 0.00582 1.91828 A21 1.92293 0.00054 0.00000 0.00980 0.00977 1.93270 A22 1.90814 -0.00141 0.00000 -0.01785 -0.01785 1.89029 A23 1.90826 0.00001 0.00000 0.00117 0.00112 1.90937 A24 1.83839 -0.00010 0.00000 -0.00171 -0.00178 1.83661 A25 1.94747 0.00066 0.00000 0.00444 0.00441 1.95188 A26 1.92031 -0.00050 0.00000 -0.00712 -0.00712 1.91318 A27 1.91642 0.00006 0.00000 0.00430 0.00427 1.92069 A28 1.92031 -0.00050 0.00000 -0.00712 -0.00712 1.91318 A29 1.91642 0.00006 0.00000 0.00430 0.00427 1.92069 A30 1.83994 0.00020 0.00000 0.00101 0.00103 1.84097 A31 1.96906 -0.00002 0.00000 0.00225 0.00223 1.97129 A32 1.92293 0.00054 0.00000 0.00980 0.00977 1.93270 A33 1.91247 0.00095 0.00000 0.00584 0.00582 1.91828 A34 1.90826 0.00001 0.00000 0.00117 0.00112 1.90937 A35 1.90814 -0.00141 0.00000 -0.01785 -0.01785 1.89029 A36 1.83839 -0.00010 0.00000 -0.00171 -0.00178 1.83661 D1 0.90346 -0.00051 0.00000 -0.00873 -0.00873 0.89474 D2 3.03246 0.00004 0.00000 0.00268 0.00270 3.03516 D3 -1.23317 0.00003 0.00000 0.00230 0.00231 -1.23087 D4 3.04967 0.00018 0.00000 0.00629 0.00627 3.05594 D5 -1.10452 0.00073 0.00000 0.01770 0.01770 -1.08682 D6 0.91303 0.00072 0.00000 0.01732 0.01730 0.93034 D7 -1.22924 -0.00070 0.00000 -0.00492 -0.00492 -1.23416 D8 0.89976 -0.00015 0.00000 0.00650 0.00651 0.90627 D9 2.91731 -0.00016 0.00000 0.00611 0.00611 2.92342 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13801 0.00039 0.00000 0.01028 0.01030 2.14831 D12 -2.13027 0.00114 0.00000 0.01715 0.01718 -2.11308 D13 -2.13801 -0.00039 0.00000 -0.01028 -0.01030 -2.14831 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01491 0.00074 0.00000 0.00687 0.00688 2.02179 D16 2.13027 -0.00114 0.00000 -0.01715 -0.01718 2.11308 D17 -2.01491 -0.00074 0.00000 -0.00687 -0.00688 -2.02179 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.90346 0.00051 0.00000 0.00873 0.00873 -0.89474 D20 -3.04967 -0.00018 0.00000 -0.00629 -0.00627 -3.05594 D21 1.22924 0.00070 0.00000 0.00492 0.00492 1.23416 D22 -3.03246 -0.00004 0.00000 -0.00268 -0.00270 -3.03516 D23 1.10452 -0.00073 0.00000 -0.01770 -0.01770 1.08682 D24 -0.89976 0.00015 0.00000 -0.00650 -0.00651 -0.90627 D25 1.23317 -0.00003 0.00000 -0.00230 -0.00231 1.23087 D26 -0.91303 -0.00072 0.00000 -0.01732 -0.01730 -0.93034 D27 -2.91731 0.00016 0.00000 -0.00611 -0.00611 -2.92342 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.13027 -0.00114 0.00000 -0.01715 -0.01718 2.11308 D30 -2.13801 -0.00039 0.00000 -0.01028 -0.01030 -2.14831 D31 2.13801 0.00039 0.00000 0.01028 0.01030 2.14831 D32 -2.01491 -0.00074 0.00000 -0.00687 -0.00688 -2.02179 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 -2.13027 0.00114 0.00000 0.01715 0.01718 -2.11308 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 2.01491 0.00074 0.00000 0.00687 0.00688 2.02179 D37 0.90346 -0.00051 0.00000 -0.00873 -0.00873 0.89474 D38 -1.23317 0.00003 0.00000 0.00230 0.00231 -1.23087 D39 3.03246 0.00004 0.00000 0.00268 0.00270 3.03516 D40 -1.22924 -0.00070 0.00000 -0.00492 -0.00492 -1.23416 D41 2.91731 -0.00016 0.00000 0.00611 0.00611 2.92342 D42 0.89976 -0.00015 0.00000 0.00650 0.00651 0.90627 D43 3.04967 0.00018 0.00000 0.00629 0.00627 3.05594 D44 0.91303 0.00072 0.00000 0.01732 0.01730 0.93034 D45 -1.10452 0.00073 0.00000 0.01770 0.01770 -1.08682 D46 -0.90346 0.00051 0.00000 0.00873 0.00873 -0.89474 D47 -3.04967 -0.00018 0.00000 -0.00629 -0.00627 -3.05594 D48 1.22924 0.00070 0.00000 0.00492 0.00492 1.23416 D49 1.23317 -0.00003 0.00000 -0.00230 -0.00231 1.23087 D50 -0.91303 -0.00072 0.00000 -0.01732 -0.01730 -0.93034 D51 -2.91731 0.00016 0.00000 -0.00611 -0.00611 -2.92342 D52 -3.03246 -0.00004 0.00000 -0.00268 -0.00270 -3.03516 D53 1.10452 -0.00073 0.00000 -0.01770 -0.01770 1.08682 D54 -0.89976 0.00015 0.00000 -0.00650 -0.00651 -0.90627 Item Value Threshold Converged? Maximum Force 0.018230 0.000450 NO RMS Force 0.003726 0.000300 NO Maximum Displacement 0.044917 0.001800 NO RMS Displacement 0.018032 0.001200 NO Predicted change in Energy=-2.615005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018702 0.010880 -0.006708 2 6 0 -0.015291 0.017944 1.529705 3 6 0 1.412153 0.010880 2.098017 4 6 0 2.301204 -1.117467 1.493614 5 6 0 1.557181 -1.977773 0.460691 6 6 0 0.870350 -1.117467 -0.611111 7 1 0 0.280623 -1.763638 -1.274660 8 1 0 1.647878 -0.678530 -1.251855 9 1 0 0.808120 -2.600398 0.969926 10 1 0 2.252726 -2.683886 -0.012160 11 1 0 3.183026 -0.678530 1.006282 12 1 0 2.701313 -1.763638 2.286069 13 1 0 1.368732 -0.072382 3.191998 14 1 0 1.866992 0.991726 1.900961 15 1 0 -0.564925 0.892158 1.903362 16 1 0 -0.565816 -0.856655 1.903969 17 1 0 -1.051958 -0.072382 -0.368731 18 1 0 0.331843 0.991726 -0.357176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536433 0.000000 3 C 2.545037 1.536433 0.000000 4 C 2.984308 2.580041 1.558488 0.000000 5 C 2.580041 2.756510 2.580041 1.536433 0.000000 6 C 1.558488 2.580041 2.984308 2.545037 1.536433 7 H 2.201412 3.335575 3.975453 3.487639 2.164924 8 H 2.191613 3.314858 3.428192 2.856064 2.151528 9 H 2.907959 2.801263 2.907959 2.168556 1.099124 10 H 3.524370 3.849823 3.524370 2.173333 1.098165 11 H 3.428192 3.314858 2.191613 1.098985 2.151528 12 H 3.975453 3.335575 2.201412 1.098003 2.164924 13 H 3.487639 2.164924 1.098003 2.201412 3.335575 14 H 2.856064 2.151528 1.098985 2.191613 3.314858 15 H 2.173333 1.098165 2.173333 3.524370 3.849823 16 H 2.168556 1.099124 2.168556 2.907959 2.801263 17 H 1.098003 2.164924 3.487639 3.975453 3.335575 18 H 1.098985 2.151528 2.856064 3.428192 3.314858 6 7 8 9 10 6 C 0.000000 7 H 1.098003 0.000000 8 H 1.098985 1.745670 0.000000 9 H 2.168556 2.452872 3.055336 0.000000 10 H 2.173333 2.515939 2.433955 1.748813 0.000000 11 H 2.856064 3.847609 2.730543 3.055336 2.433955 12 H 3.487639 4.305640 3.847609 2.452872 2.515939 13 H 3.975453 4.898506 4.493681 3.412149 4.227059 14 H 3.428192 4.493681 3.574635 3.858937 4.161604 15 H 3.524370 4.227059 4.161604 3.867105 4.939279 16 H 2.907959 3.412149 3.858937 2.408480 3.867105 17 H 2.201412 2.335985 2.904554 3.412149 4.227059 18 H 2.191613 2.904554 2.306979 3.858937 4.161604 11 12 13 14 15 11 H 0.000000 12 H 1.745670 0.000000 13 H 2.904554 2.335985 0.000000 14 H 2.306979 2.904554 1.745670 0.000000 15 H 4.161604 4.227059 2.515939 2.433955 0.000000 16 H 3.858937 3.412149 2.452872 3.055336 1.748813 17 H 4.493681 4.898506 4.305640 3.847609 2.515939 18 H 3.574635 4.493681 3.847609 2.730543 2.433955 16 17 18 16 H 0.000000 17 H 2.452872 0.000000 18 H 3.055336 1.745670 0.000000 Stoichiometry C6H12 Framework group C2V[SGV(C2H4),X(C4H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272518 0.779244 -0.204600 2 6 0 0.000000 1.378255 0.413873 3 6 0 1.272518 0.779244 -0.204600 4 6 0 1.272518 -0.779244 -0.204600 5 6 0 -0.000000 -1.378255 0.413873 6 6 0 -1.272518 -0.779244 -0.204600 7 1 0 -2.152820 -1.167993 0.324130 8 1 0 -1.365271 -1.153489 -1.233728 9 1 0 -0.000000 -1.204240 1.499134 10 1 0 -0.000000 -2.469639 0.292025 11 1 0 1.365271 -1.153489 -1.233728 12 1 0 2.152820 -1.167993 0.324130 13 1 0 2.152820 1.167993 0.324130 14 1 0 1.365271 1.153489 -1.233728 15 1 0 0.000000 2.469639 0.292025 16 1 0 0.000000 1.204240 1.499134 17 1 0 -2.152820 1.167993 0.324130 18 1 0 -1.365271 1.153489 -1.233728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2756830 4.1661498 2.4683804 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.1281265480 Hartrees. NAtoms= 18 NActive= 18 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.71D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/494740/Gau-21312.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=32775740. 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) = -235.868621329 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001062259 0.002116690 -0.001208782 2 6 -0.001564040 -0.002312705 0.001063281 3 6 0.000733305 0.002116690 0.001432414 4 6 0.002638266 -0.000301008 0.000137365 5 6 -0.001985982 -0.001777195 0.001350130 6 6 0.000842702 -0.000301008 -0.002503831 7 1 -0.000517000 0.000451524 0.001082945 8 1 -0.000358260 0.000982865 0.000827798 9 1 -0.000329382 0.000677392 0.000223924 10 1 0.000116397 0.000980445 -0.000079130 11 1 -0.000901542 0.000982865 0.000028654 12 1 -0.001197191 0.000451524 0.000082414 13 1 -0.000008571 -0.001057023 -0.000725646 14 1 0.000509770 -0.000808314 -0.000930799 15 1 0.000815500 0.000093173 -0.000554401 16 1 0.000543615 -0.000430579 -0.000369566 17 1 0.000671620 -0.001057023 0.000274885 18 1 0.001053052 -0.000808314 -0.000131655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002638266 RMS 0.001080311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483013 RMS 0.000456792 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-03 DEPred=-2.62D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.4897D-01 Trust test= 9.25D-01 RLast= 1.50D-01 DXMaxT set to 4.49D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00589 0.00838 0.02029 0.02092 Eigenvalues --- 0.03488 0.03576 0.03821 0.04392 0.04730 Eigenvalues --- 0.04860 0.04908 0.05309 0.05498 0.05832 Eigenvalues --- 0.06169 0.08320 0.08321 0.08480 0.08487 Eigenvalues --- 0.08493 0.08825 0.08944 0.09209 0.12218 Eigenvalues --- 0.12263 0.12396 0.18495 0.19830 0.21769 Eigenvalues --- 0.27229 0.28105 0.29040 0.29141 0.30294 Eigenvalues --- 0.31528 0.32126 0.32762 0.32805 0.32817 Eigenvalues --- 0.32817 0.32817 0.32846 0.32850 0.32901 Eigenvalues --- 0.32901 0.32901 0.32986 RFO step: Lambda=-3.06170697D-04 EMin= 4.50817843D-03 Quartic linear search produced a step of -0.03918. Iteration 1 RMS(Cart)= 0.01194033 RMS(Int)= 0.00007844 Iteration 2 RMS(Cart)= 0.00010327 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002395 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90344 0.00048 -0.00127 0.00470 0.00344 2.90687 R2 2.94512 -0.00148 -0.00236 0.00113 -0.00123 2.94388 R3 2.07493 -0.00064 0.00068 -0.00358 -0.00290 2.07203 R4 2.07678 -0.00034 0.00066 -0.00267 -0.00201 2.07477 R5 2.90344 0.00048 -0.00127 0.00470 0.00344 2.90687 R6 2.07523 -0.00052 0.00071 -0.00330 -0.00259 2.07264 R7 2.07704 -0.00006 0.00069 -0.00190 -0.00121 2.07584 R8 2.94512 -0.00148 -0.00236 0.00113 -0.00123 2.94388 R9 2.07493 -0.00064 0.00068 -0.00358 -0.00290 2.07203 R10 2.07678 -0.00034 0.00066 -0.00267 -0.00201 2.07477 R11 2.90344 0.00048 -0.00127 0.00470 0.00344 2.90687 R12 2.07678 -0.00034 0.00066 -0.00267 -0.00201 2.07477 R13 2.07493 -0.00064 0.00068 -0.00358 -0.00290 2.07203 R14 2.90344 0.00048 -0.00127 0.00470 0.00344 2.90687 R15 2.07704 -0.00006 0.00069 -0.00190 -0.00121 2.07584 R16 2.07523 -0.00052 0.00071 -0.00330 -0.00259 2.07264 R17 2.07493 -0.00064 0.00068 -0.00358 -0.00290 2.07203 R18 2.07678 -0.00034 0.00066 -0.00267 -0.00201 2.07477 A1 1.97129 -0.00036 -0.00009 -0.00764 -0.00781 1.96347 A2 1.90937 0.00022 -0.00004 0.00161 0.00154 1.91091 A3 1.89029 0.00052 0.00070 0.00438 0.00507 1.89536 A4 1.93270 -0.00041 -0.00038 -0.00422 -0.00458 1.92811 A5 1.91828 -0.00039 -0.00023 -0.00348 -0.00368 1.91460 A6 1.83661 0.00050 0.00007 0.01085 0.01089 1.84750 A7 1.95188 0.00038 -0.00017 -0.00263 -0.00287 1.94901 A8 1.92069 -0.00040 -0.00017 -0.00367 -0.00384 1.91686 A9 1.91318 -0.00003 0.00028 0.00114 0.00143 1.91461 A10 1.92069 -0.00040 -0.00017 -0.00367 -0.00384 1.91686 A11 1.91318 -0.00003 0.00028 0.00114 0.00143 1.91461 A12 1.84097 0.00050 -0.00004 0.00834 0.00830 1.84927 A13 1.97129 -0.00036 -0.00009 -0.00764 -0.00781 1.96347 A14 1.90937 0.00022 -0.00004 0.00161 0.00154 1.91091 A15 1.89029 0.00052 0.00070 0.00438 0.00507 1.89536 A16 1.93270 -0.00041 -0.00038 -0.00422 -0.00458 1.92811 A17 1.91828 -0.00039 -0.00023 -0.00348 -0.00368 1.91460 A18 1.83661 0.00050 0.00007 0.01085 0.01089 1.84750 A19 1.97129 -0.00036 -0.00009 -0.00764 -0.00781 1.96347 A20 1.91828 -0.00039 -0.00023 -0.00348 -0.00368 1.91460 A21 1.93270 -0.00041 -0.00038 -0.00422 -0.00458 1.92811 A22 1.89029 0.00052 0.00070 0.00438 0.00507 1.89536 A23 1.90937 0.00022 -0.00004 0.00161 0.00154 1.91091 A24 1.83661 0.00050 0.00007 0.01085 0.01089 1.84750 A25 1.95188 0.00038 -0.00017 -0.00263 -0.00287 1.94901 A26 1.91318 -0.00003 0.00028 0.00114 0.00143 1.91461 A27 1.92069 -0.00040 -0.00017 -0.00367 -0.00384 1.91686 A28 1.91318 -0.00003 0.00028 0.00114 0.00143 1.91461 A29 1.92069 -0.00040 -0.00017 -0.00367 -0.00384 1.91686 A30 1.84097 0.00050 -0.00004 0.00834 0.00830 1.84927 A31 1.97129 -0.00036 -0.00009 -0.00764 -0.00781 1.96347 A32 1.93270 -0.00041 -0.00038 -0.00422 -0.00458 1.92811 A33 1.91828 -0.00039 -0.00023 -0.00348 -0.00368 1.91460 A34 1.90937 0.00022 -0.00004 0.00161 0.00154 1.91091 A35 1.89029 0.00052 0.00070 0.00438 0.00507 1.89536 A36 1.83661 0.00050 0.00007 0.01085 0.01089 1.84750 D1 0.89474 0.00048 0.00034 0.01935 0.01967 0.91440 D2 3.03516 -0.00006 -0.00011 0.01024 0.01013 3.04529 D3 -1.23087 0.00029 -0.00009 0.01888 0.01878 -1.21209 D4 3.05594 -0.00015 -0.00025 0.00968 0.00940 3.06534 D5 -1.08682 -0.00069 -0.00069 0.00057 -0.00014 -1.08696 D6 0.93034 -0.00034 -0.00068 0.00921 0.00852 0.93886 D7 -1.23416 0.00083 0.00019 0.02568 0.02587 -1.20829 D8 0.90627 0.00029 -0.00025 0.01657 0.01633 0.92260 D9 2.92342 0.00064 -0.00024 0.02520 0.02499 2.94841 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.14831 -0.00028 -0.00040 -0.00663 -0.00702 2.14129 D12 -2.11308 -0.00015 -0.00067 0.00205 0.00138 -2.11170 D13 -2.14831 0.00028 0.00040 0.00663 0.00702 -2.14129 D14 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D15 2.02179 0.00013 -0.00027 0.00868 0.00840 2.03019 D16 2.11308 0.00015 0.00067 -0.00205 -0.00138 2.11170 D17 -2.02179 -0.00013 0.00027 -0.00868 -0.00840 -2.03019 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.89474 -0.00048 -0.00034 -0.01935 -0.01967 -0.91440 D20 -3.05594 0.00015 0.00025 -0.00968 -0.00940 -3.06534 D21 1.23416 -0.00083 -0.00019 -0.02568 -0.02587 1.20829 D22 -3.03516 0.00006 0.00011 -0.01024 -0.01013 -3.04529 D23 1.08682 0.00069 0.00069 -0.00057 0.00014 1.08696 D24 -0.90627 -0.00029 0.00025 -0.01657 -0.01633 -0.92260 D25 1.23087 -0.00029 0.00009 -0.01888 -0.01878 1.21209 D26 -0.93034 0.00034 0.00068 -0.00921 -0.00852 -0.93886 D27 -2.92342 -0.00064 0.00024 -0.02520 -0.02499 -2.94841 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 2.11308 0.00015 0.00067 -0.00205 -0.00138 2.11170 D30 -2.14831 0.00028 0.00040 0.00663 0.00702 -2.14129 D31 2.14831 -0.00028 -0.00040 -0.00663 -0.00702 2.14129 D32 -2.02179 -0.00013 0.00027 -0.00868 -0.00840 -2.03019 D33 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D34 -2.11308 -0.00015 -0.00067 0.00205 0.00138 -2.11170 D35 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D36 2.02179 0.00013 -0.00027 0.00868 0.00840 2.03019 D37 0.89474 0.00048 0.00034 0.01935 0.01967 0.91440 D38 -1.23087 0.00029 -0.00009 0.01888 0.01878 -1.21209 D39 3.03516 -0.00006 -0.00011 0.01024 0.01013 3.04529 D40 -1.23416 0.00083 0.00019 0.02568 0.02587 -1.20829 D41 2.92342 0.00064 -0.00024 0.02520 0.02499 2.94841 D42 0.90627 0.00029 -0.00025 0.01657 0.01633 0.92260 D43 3.05594 -0.00015 -0.00025 0.00968 0.00940 3.06534 D44 0.93034 -0.00034 -0.00068 0.00921 0.00852 0.93886 D45 -1.08682 -0.00069 -0.00069 0.00057 -0.00014 -1.08696 D46 -0.89474 -0.00048 -0.00034 -0.01935 -0.01967 -0.91440 D47 -3.05594 0.00015 0.00025 -0.00968 -0.00940 -3.06534 D48 1.23416 -0.00083 -0.00019 -0.02568 -0.02587 1.20829 D49 1.23087 -0.00029 0.00009 -0.01888 -0.01878 1.21209 D50 -0.93034 0.00034 0.00068 -0.00921 -0.00852 -0.93886 D51 -2.92342 -0.00064 0.00024 -0.02520 -0.02499 -2.94841 D52 -3.03516 0.00006 0.00011 -0.01024 -0.01013 -3.04529 D53 1.08682 0.00069 0.00069 -0.00057 0.00014 1.08696 D54 -0.90627 -0.00029 0.00025 -0.01657 -0.01633 -0.92260 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.048104 0.001800 NO RMS Displacement 0.011971 0.001200 NO Predicted change in Energy=-1.589591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015779 0.013971 -0.009019 2 6 0 -0.014547 0.004016 1.529199 3 6 0 1.415377 0.013971 2.096150 4 6 0 2.304056 -1.113904 1.491999 5 6 0 1.545713 -1.976201 0.468488 6 6 0 0.872900 -1.113904 -0.613170 7 1 0 0.280290 -1.755411 -1.276139 8 1 0 1.654581 -0.671090 -1.244302 9 1 0 0.787789 -2.581785 0.983747 10 1 0 2.234515 -2.689809 0.000220 11 1 0 3.178468 -0.671090 0.997270 12 1 0 2.702567 -1.755411 2.286923 13 1 0 1.376344 -0.072224 3.188529 14 1 0 1.867559 0.992661 1.888465 15 1 0 -0.570697 0.870450 1.907287 16 1 0 -0.551424 -0.882111 1.894184 17 1 0 -1.045932 -0.072224 -0.374534 18 1 0 0.343671 0.992661 -0.353107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538251 0.000000 3 C 2.545573 1.538251 0.000000 4 C 2.984425 2.574306 1.557835 0.000000 5 C 2.574306 2.735102 2.574306 1.538251 0.000000 6 C 1.557835 2.574306 2.984425 2.545573 1.538251 7 H 2.196352 3.324521 3.973848 3.488517 2.166510 8 H 2.187540 3.306670 3.418354 2.846971 2.156111 9 H 2.892966 2.761816 2.892966 2.170728 1.098486 10 H 3.517717 3.827892 3.517717 2.171110 1.096795 11 H 3.418354 3.306670 2.187540 1.097924 2.156111 12 H 3.973848 3.324521 2.196352 1.096470 2.166510 13 H 3.488517 2.166510 1.096470 2.196352 3.324521 14 H 2.846971 2.156111 1.097924 2.187540 3.306670 15 H 2.171110 1.096795 2.171110 3.517717 3.827892 16 H 2.170728 1.098486 2.170728 2.892966 2.761816 17 H 1.096470 2.166510 3.488517 3.973848 3.324521 18 H 1.097924 2.156111 2.846971 3.418354 3.306670 6 7 8 9 10 6 C 0.000000 7 H 1.096470 0.000000 8 H 1.097924 1.750839 0.000000 9 H 2.170728 2.459174 3.060438 0.000000 10 H 2.171110 2.514197 2.441389 1.752716 0.000000 11 H 2.846971 3.839737 2.710513 3.060438 2.441389 12 H 3.488517 4.308461 3.839737 2.459174 2.514197 13 H 3.973848 4.895683 4.481746 3.391954 4.213493 14 H 3.418354 4.481746 3.553542 3.842015 4.154602 15 H 3.517717 4.213493 4.154602 3.823131 4.917475 16 H 2.892966 3.391954 3.842015 2.347611 3.823131 17 H 2.196352 2.324839 2.899639 3.391954 4.213493 18 H 2.187540 2.899639 2.297995 3.842015 4.154602 11 12 13 14 15 11 H 0.000000 12 H 1.750839 0.000000 13 H 2.899639 2.324839 0.000000 14 H 2.297995 2.899639 1.750839 0.000000 15 H 4.154602 4.213493 2.514197 2.441389 0.000000 16 H 3.842015 3.391954 2.459174 3.060438 1.752716 17 H 4.481746 4.895683 4.308461 3.839737 2.514197 18 H 3.553542 4.481746 3.839737 2.710513 2.441389 16 17 18 16 H 0.000000 17 H 2.459174 0.000000 18 H 3.060438 1.750839 0.000000 Stoichiometry C6H12 Framework group C2V[SGV(C2H4),X(C4H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272787 0.778917 -0.209279 2 6 0 -0.000000 1.367551 0.422972 3 6 0 1.272787 0.778917 -0.209279 4 6 0 1.272787 -0.778917 -0.209279 5 6 0 -0.000000 -1.367551 0.422972 6 6 0 -1.272787 -0.778917 -0.209279 7 1 0 -2.154231 -1.162420 0.318195 8 1 0 -1.355256 -1.148997 -1.239655 9 1 0 -0.000000 -1.173806 1.504238 10 1 0 0.000000 -2.458737 0.312196 11 1 0 1.355256 -1.148997 -1.239655 12 1 0 2.154231 -1.162420 0.318195 13 1 0 2.154231 1.162420 0.318195 14 1 0 1.355256 1.148997 -1.239655 15 1 0 0.000000 2.458737 0.312196 16 1 0 0.000000 1.173806 1.504238 17 1 0 -2.154231 1.162420 0.318195 18 1 0 -1.355256 1.148997 -1.239655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3012697 4.1551091 2.4820868 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.3796389003 Hartrees. NAtoms= 18 NActive= 18 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.68D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/494740/Gau-21312.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=32775740. 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) = -235.868773574 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023285 0.000115026 0.000406302 2 6 -0.000005639 0.000316855 0.000003834 3 6 -0.000386382 0.000115026 -0.000127798 4 6 -0.000096439 -0.000252958 -0.000324910 5 6 0.000261457 -0.000022132 -0.000177746 6 6 0.000266658 -0.000252958 0.000209190 7 1 -0.000179942 -0.000185113 0.000006818 8 1 0.000186866 0.000122610 0.000154176 9 1 -0.000008517 0.000209837 0.000005790 10 1 0.000255996 -0.000240756 -0.000174034 11 1 -0.000074632 0.000122610 -0.000230476 12 1 -0.000072528 -0.000185113 0.000164819 13 1 -0.000105305 -0.000143514 0.000187102 14 1 -0.000026757 0.000061849 -0.000263023 15 1 -0.000186492 0.000320831 0.000126783 16 1 0.000172919 -0.000020434 -0.000117555 17 1 -0.000212719 -0.000143514 0.000029100 18 1 0.000234741 0.000061849 0.000121629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406302 RMS 0.000186280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489590 RMS 0.000166552 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-04 DEPred=-1.59D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 7.5508D-01 3.2930D-01 Trust test= 9.58D-01 RLast= 1.10D-01 DXMaxT set to 4.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00451 0.00595 0.00840 0.02048 0.02122 Eigenvalues --- 0.03545 0.03631 0.03891 0.04242 0.04746 Eigenvalues --- 0.04881 0.04936 0.05344 0.05522 0.05727 Eigenvalues --- 0.06105 0.08276 0.08276 0.08384 0.08390 Eigenvalues --- 0.08394 0.08841 0.08844 0.09163 0.12172 Eigenvalues --- 0.12204 0.12325 0.18395 0.19768 0.22627 Eigenvalues --- 0.27215 0.28084 0.29000 0.30298 0.30362 Eigenvalues --- 0.31553 0.32448 0.32762 0.32809 0.32817 Eigenvalues --- 0.32817 0.32817 0.32846 0.32894 0.32901 Eigenvalues --- 0.32901 0.32901 0.34165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.56771923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05874 -0.05874 Iteration 1 RMS(Cart)= 0.00170256 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 ClnCor: largest displacement from symmetrization is 3.19D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90687 -0.00038 0.00020 -0.00121 -0.00101 2.90586 R2 2.94388 0.00047 -0.00007 0.00156 0.00148 2.94536 R3 2.07203 0.00020 -0.00017 0.00061 0.00044 2.07247 R4 2.07477 0.00009 -0.00012 0.00029 0.00017 2.07495 R5 2.90687 -0.00038 0.00020 -0.00121 -0.00101 2.90586 R6 2.07264 0.00039 -0.00015 0.00117 0.00101 2.07366 R7 2.07584 -0.00011 -0.00007 -0.00031 -0.00038 2.07546 R8 2.94388 0.00047 -0.00007 0.00156 0.00148 2.94536 R9 2.07203 0.00020 -0.00017 0.00061 0.00044 2.07247 R10 2.07477 0.00009 -0.00012 0.00029 0.00017 2.07495 R11 2.90687 -0.00038 0.00020 -0.00121 -0.00101 2.90586 R12 2.07477 0.00009 -0.00012 0.00029 0.00017 2.07495 R13 2.07203 0.00020 -0.00017 0.00061 0.00044 2.07247 R14 2.90687 -0.00038 0.00020 -0.00121 -0.00101 2.90586 R15 2.07584 -0.00011 -0.00007 -0.00031 -0.00038 2.07546 R16 2.07264 0.00039 -0.00015 0.00117 0.00101 2.07366 R17 2.07203 0.00020 -0.00017 0.00061 0.00044 2.07247 R18 2.07477 0.00009 -0.00012 0.00029 0.00017 2.07495 A1 1.96347 0.00024 -0.00046 0.00168 0.00122 1.96469 A2 1.91091 -0.00010 0.00009 -0.00054 -0.00045 1.91046 A3 1.89536 -0.00015 0.00030 -0.00177 -0.00147 1.89389 A4 1.92811 -0.00004 -0.00027 0.00000 -0.00026 1.92785 A5 1.91460 -0.00011 -0.00022 -0.00100 -0.00122 1.91339 A6 1.84750 0.00015 0.00064 0.00157 0.00221 1.84971 A7 1.94901 -0.00049 -0.00017 -0.00189 -0.00206 1.94695 A8 1.91686 0.00019 -0.00023 0.00119 0.00097 1.91782 A9 1.91461 0.00008 0.00008 -0.00076 -0.00068 1.91393 A10 1.91686 0.00019 -0.00023 0.00119 0.00097 1.91782 A11 1.91461 0.00008 0.00008 -0.00076 -0.00068 1.91393 A12 1.84927 -0.00002 0.00049 0.00119 0.00168 1.85095 A13 1.96347 0.00024 -0.00046 0.00168 0.00122 1.96469 A14 1.91091 -0.00010 0.00009 -0.00054 -0.00045 1.91046 A15 1.89536 -0.00015 0.00030 -0.00177 -0.00147 1.89389 A16 1.92811 -0.00004 -0.00027 0.00000 -0.00026 1.92785 A17 1.91460 -0.00011 -0.00022 -0.00100 -0.00122 1.91339 A18 1.84750 0.00015 0.00064 0.00157 0.00221 1.84971 A19 1.96347 0.00024 -0.00046 0.00168 0.00122 1.96469 A20 1.91460 -0.00011 -0.00022 -0.00100 -0.00122 1.91339 A21 1.92811 -0.00004 -0.00027 0.00000 -0.00026 1.92785 A22 1.89536 -0.00015 0.00030 -0.00177 -0.00147 1.89389 A23 1.91091 -0.00010 0.00009 -0.00054 -0.00045 1.91046 A24 1.84750 0.00015 0.00064 0.00157 0.00221 1.84971 A25 1.94901 -0.00049 -0.00017 -0.00189 -0.00206 1.94695 A26 1.91461 0.00008 0.00008 -0.00076 -0.00068 1.91393 A27 1.91686 0.00019 -0.00023 0.00119 0.00097 1.91782 A28 1.91461 0.00008 0.00008 -0.00076 -0.00068 1.91393 A29 1.91686 0.00019 -0.00023 0.00119 0.00097 1.91782 A30 1.84927 -0.00002 0.00049 0.00119 0.00168 1.85095 A31 1.96347 0.00024 -0.00046 0.00168 0.00122 1.96469 A32 1.92811 -0.00004 -0.00027 0.00000 -0.00026 1.92785 A33 1.91460 -0.00011 -0.00022 -0.00100 -0.00122 1.91339 A34 1.91091 -0.00010 0.00009 -0.00054 -0.00045 1.91046 A35 1.89536 -0.00015 0.00030 -0.00177 -0.00147 1.89389 A36 1.84750 0.00015 0.00064 0.00157 0.00221 1.84971 D1 0.91440 -0.00012 0.00116 -0.00210 -0.00095 0.91345 D2 3.04529 -0.00008 0.00059 -0.00104 -0.00044 3.04485 D3 -1.21209 0.00005 0.00110 0.00065 0.00175 -1.21033 D4 3.06534 -0.00008 0.00055 -0.00132 -0.00077 3.06458 D5 -1.08696 -0.00004 -0.00001 -0.00025 -0.00026 -1.08722 D6 0.93886 0.00009 0.00050 0.00143 0.00193 0.94079 D7 -1.20829 -0.00004 0.00152 -0.00071 0.00081 -1.20748 D8 0.92260 -0.00000 0.00096 0.00036 0.00132 0.92392 D9 2.94841 0.00012 0.00147 0.00204 0.00351 2.95192 D10 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D11 2.14129 0.00001 -0.00041 0.00050 0.00009 2.14139 D12 -2.11170 0.00010 0.00008 0.00182 0.00190 -2.10980 D13 -2.14129 -0.00001 0.00041 -0.00050 -0.00009 -2.14139 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03019 0.00009 0.00049 0.00132 0.00181 2.03200 D16 2.11170 -0.00010 -0.00008 -0.00182 -0.00190 2.10980 D17 -2.03019 -0.00009 -0.00049 -0.00132 -0.00181 -2.03200 D18 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D19 -0.91440 0.00012 -0.00116 0.00210 0.00095 -0.91345 D20 -3.06534 0.00008 -0.00055 0.00132 0.00077 -3.06458 D21 1.20829 0.00004 -0.00152 0.00071 -0.00081 1.20748 D22 -3.04529 0.00008 -0.00059 0.00104 0.00044 -3.04485 D23 1.08696 0.00004 0.00001 0.00025 0.00026 1.08722 D24 -0.92260 0.00000 -0.00096 -0.00036 -0.00132 -0.92392 D25 1.21209 -0.00005 -0.00110 -0.00065 -0.00175 1.21033 D26 -0.93886 -0.00009 -0.00050 -0.00143 -0.00193 -0.94079 D27 -2.94841 -0.00012 -0.00147 -0.00204 -0.00351 -2.95192 D28 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D29 2.11170 -0.00010 -0.00008 -0.00182 -0.00190 2.10980 D30 -2.14129 -0.00001 0.00041 -0.00050 -0.00009 -2.14139 D31 2.14129 0.00001 -0.00041 0.00050 0.00009 2.14139 D32 -2.03019 -0.00009 -0.00049 -0.00132 -0.00181 -2.03200 D33 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D34 -2.11170 0.00010 0.00008 0.00182 0.00190 -2.10980 D35 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D36 2.03019 0.00009 0.00049 0.00132 0.00181 2.03200 D37 0.91440 -0.00012 0.00116 -0.00210 -0.00095 0.91345 D38 -1.21209 0.00005 0.00110 0.00065 0.00175 -1.21033 D39 3.04529 -0.00008 0.00059 -0.00104 -0.00044 3.04485 D40 -1.20829 -0.00004 0.00152 -0.00071 0.00081 -1.20748 D41 2.94841 0.00012 0.00147 0.00204 0.00351 2.95192 D42 0.92260 -0.00000 0.00096 0.00036 0.00132 0.92392 D43 3.06534 -0.00008 0.00055 -0.00132 -0.00077 3.06458 D44 0.93886 0.00009 0.00050 0.00143 0.00193 0.94079 D45 -1.08696 -0.00004 -0.00001 -0.00025 -0.00026 -1.08722 D46 -0.91440 0.00012 -0.00116 0.00210 0.00095 -0.91345 D47 -3.06534 0.00008 -0.00055 0.00132 0.00077 -3.06458 D48 1.20829 0.00004 -0.00152 0.00071 -0.00081 1.20748 D49 1.21209 -0.00005 -0.00110 -0.00065 -0.00175 1.21033 D50 -0.93886 -0.00009 -0.00050 -0.00143 -0.00193 -0.94079 D51 -2.94841 -0.00012 -0.00147 -0.00204 -0.00351 -2.95192 D52 -3.04529 0.00008 -0.00059 0.00104 0.00044 -3.04485 D53 1.08696 0.00004 0.00001 0.00025 0.00026 1.08722 D54 -0.92260 0.00000 -0.00096 -0.00036 -0.00132 -0.92392 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.006608 0.001800 NO RMS Displacement 0.001703 0.001200 NO Predicted change in Energy=-7.835684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015459 0.014019 -0.007626 2 6 0 -0.015821 0.005203 1.530065 3 6 0 1.414200 0.014019 2.095340 4 6 0 2.303327 -1.114424 1.490885 5 6 0 1.546631 -1.977797 0.467864 6 6 0 0.873668 -1.114424 -0.612081 7 1 0 0.280809 -1.755614 -1.275521 8 1 0 1.656384 -0.670227 -1.241112 9 1 0 0.788229 -2.582142 0.983448 10 1 0 2.236036 -2.691378 -0.000814 11 1 0 3.176165 -0.670227 0.994419 12 1 0 2.702183 -1.755614 2.286214 13 1 0 1.375728 -0.072133 3.187977 14 1 0 1.866207 0.992318 1.884968 15 1 0 -0.571920 0.872363 1.908118 16 1 0 -0.551698 -0.881561 1.894371 17 1 0 -1.045645 -0.072133 -0.373758 18 1 0 0.346426 0.992318 -0.350563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537717 0.000000 3 C 2.542910 1.537717 0.000000 4 C 2.982564 2.575567 1.558620 0.000000 5 C 2.575567 2.738945 2.575567 1.537717 0.000000 6 C 1.558620 2.575567 2.982564 2.542910 1.537717 7 H 2.197028 3.325625 3.972264 3.486360 2.165886 8 H 2.187405 3.306342 3.414492 2.842472 2.154619 9 H 2.892783 2.763990 2.892783 2.169610 1.098286 10 H 3.519723 3.832232 3.519723 2.171745 1.097331 11 H 3.414492 3.306342 2.187405 1.098014 2.154619 12 H 3.972264 3.325625 2.197028 1.096704 2.165886 13 H 3.486360 2.165886 1.096704 2.197028 3.325625 14 H 2.842472 2.154619 1.098014 2.187405 3.306342 15 H 2.171745 1.097331 2.171745 3.519723 3.832232 16 H 2.169610 1.098286 2.169610 2.892783 2.763990 17 H 1.096704 2.165886 3.486360 3.972264 3.325625 18 H 1.098014 2.154619 2.842472 3.414492 3.306342 6 7 8 9 10 6 C 0.000000 7 H 1.096704 0.000000 8 H 1.098014 1.752557 0.000000 9 H 2.169610 2.458366 3.059049 0.000000 10 H 2.171745 2.514646 2.441185 1.754095 0.000000 11 H 2.842472 3.835855 2.703208 3.059049 2.441185 12 H 3.486360 4.306856 3.835855 2.458366 2.514646 13 H 3.972264 4.894464 4.478092 3.391939 4.215325 14 H 3.414492 4.478092 3.546894 3.840774 4.154825 15 H 3.519723 4.215325 4.154825 3.826046 4.922285 16 H 2.892783 3.391939 3.840774 2.348864 3.826046 17 H 2.197028 2.325246 2.900170 3.391939 4.215325 18 H 2.187405 2.900170 2.296329 3.840774 4.154825 11 12 13 14 15 11 H 0.000000 12 H 1.752557 0.000000 13 H 2.900170 2.325246 0.000000 14 H 2.296329 2.900170 1.752557 0.000000 15 H 4.154825 4.215325 2.514646 2.441185 0.000000 16 H 3.840774 3.391939 2.458366 3.059049 1.754095 17 H 4.478092 4.894464 4.306856 3.835855 2.514646 18 H 3.546894 4.478092 3.835855 2.703208 2.441185 16 17 18 16 H 0.000000 17 H 2.458366 0.000000 18 H 3.059049 1.752557 0.000000 Stoichiometry C6H12 Framework group C2V[SGV(C2H4),X(C4H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271455 0.779310 -0.209141 2 6 0 -0.000000 1.369472 0.423065 3 6 0 1.271455 0.779310 -0.209141 4 6 0 1.271455 -0.779310 -0.209141 5 6 0 0.000000 -1.369472 0.423065 6 6 0 -1.271455 -0.779310 -0.209141 7 1 0 -2.153428 -1.162623 0.318072 8 1 0 -1.351604 -1.148164 -1.240237 9 1 0 0.000000 -1.174432 1.503894 10 1 0 0.000000 -2.461142 0.311743 11 1 0 1.351604 -1.148164 -1.240237 12 1 0 2.153428 -1.162623 0.318072 13 1 0 2.153428 1.162623 0.318072 14 1 0 1.351604 1.148164 -1.240237 15 1 0 -0.000000 2.461142 0.311743 16 1 0 -0.000000 1.174432 1.503894 17 1 0 -2.153428 1.162623 0.318072 18 1 0 -1.351604 1.148164 -1.240237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2947438 4.1624493 2.4825728 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.3939723615 Hartrees. NAtoms= 18 NActive= 18 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.68D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/494740/Gau-21312.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32775740. 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) = -235.868781317 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056464 0.000035052 0.000114596 2 6 0.000096458 0.000008495 -0.000065575 3 6 -0.000127332 0.000035052 0.000010353 4 6 -0.000010924 -0.000112688 -0.000068784 5 6 0.000011681 0.000116090 -0.000007941 6 6 0.000059944 -0.000112688 0.000035459 7 1 -0.000032034 0.000029768 -0.000047028 8 1 0.000005785 0.000024142 -0.000020189 9 1 -0.000018824 -0.000053824 0.000012797 10 1 -0.000012679 -0.000015525 0.000008620 11 1 0.000020902 0.000024142 0.000002047 12 1 0.000031948 0.000029768 0.000047086 13 1 0.000056578 -0.000001492 0.000030342 14 1 0.000028145 0.000014949 -0.000002878 15 1 -0.000013437 -0.000014563 0.000009135 16 1 -0.000045371 -0.000020133 0.000030844 17 1 -0.000007404 -0.000001492 -0.000063772 18 1 0.000013029 0.000014949 -0.000025114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127332 RMS 0.000048290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048906 RMS 0.000019305 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.74D-06 DEPred=-7.84D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 7.5508D-01 4.1705D-02 Trust test= 9.88D-01 RLast= 1.39D-02 DXMaxT set to 4.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00451 0.00594 0.00830 0.02052 0.02121 Eigenvalues --- 0.03545 0.03602 0.03891 0.04367 0.04747 Eigenvalues --- 0.04886 0.04945 0.05345 0.05530 0.05794 Eigenvalues --- 0.06101 0.08254 0.08254 0.08389 0.08396 Eigenvalues --- 0.08400 0.08854 0.08984 0.09150 0.12162 Eigenvalues --- 0.12202 0.12425 0.18410 0.19767 0.22520 Eigenvalues --- 0.27207 0.28093 0.29001 0.30245 0.30298 Eigenvalues --- 0.31384 0.32240 0.32762 0.32809 0.32817 Eigenvalues --- 0.32817 0.32817 0.32846 0.32901 0.32901 Eigenvalues --- 0.32901 0.32924 0.33825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.65433803D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98928 0.01865 -0.00794 Iteration 1 RMS(Cart)= 0.00028056 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 7.88D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90586 -0.00001 0.00004 -0.00008 -0.00004 2.90582 R2 2.94536 0.00005 -0.00003 0.00023 0.00020 2.94557 R3 2.07247 0.00003 -0.00003 0.00012 0.00009 2.07256 R4 2.07495 0.00003 -0.00002 0.00010 0.00008 2.07503 R5 2.90586 -0.00001 0.00004 -0.00008 -0.00004 2.90582 R6 2.07366 -0.00000 -0.00003 0.00005 0.00002 2.07367 R7 2.07546 0.00005 -0.00001 0.00014 0.00014 2.07560 R8 2.94536 0.00005 -0.00003 0.00023 0.00020 2.94557 R9 2.07247 0.00003 -0.00003 0.00012 0.00009 2.07256 R10 2.07495 0.00003 -0.00002 0.00010 0.00008 2.07503 R11 2.90586 -0.00001 0.00004 -0.00008 -0.00004 2.90582 R12 2.07495 0.00003 -0.00002 0.00010 0.00008 2.07503 R13 2.07247 0.00003 -0.00003 0.00012 0.00009 2.07256 R14 2.90586 -0.00001 0.00004 -0.00008 -0.00004 2.90582 R15 2.07546 0.00005 -0.00001 0.00014 0.00014 2.07560 R16 2.07366 -0.00000 -0.00003 0.00005 0.00002 2.07367 R17 2.07247 0.00003 -0.00003 0.00012 0.00009 2.07256 R18 2.07495 0.00003 -0.00002 0.00010 0.00008 2.07503 A1 1.96469 0.00000 -0.00008 0.00006 -0.00002 1.96468 A2 1.91046 0.00004 0.00002 0.00052 0.00053 1.91099 A3 1.89389 0.00000 0.00006 -0.00005 0.00001 1.89390 A4 1.92785 -0.00003 -0.00003 -0.00017 -0.00020 1.92765 A5 1.91339 -0.00001 -0.00002 -0.00023 -0.00024 1.91314 A6 1.84971 -0.00001 0.00006 -0.00014 -0.00008 1.84963 A7 1.94695 -0.00001 -0.00000 -0.00012 -0.00012 1.94683 A8 1.91782 0.00000 -0.00004 0.00005 0.00001 1.91783 A9 1.91393 0.00001 0.00002 0.00013 0.00015 1.91408 A10 1.91782 0.00000 -0.00004 0.00005 0.00001 1.91783 A11 1.91393 0.00001 0.00002 0.00013 0.00015 1.91408 A12 1.85095 -0.00002 0.00005 -0.00026 -0.00021 1.85074 A13 1.96469 0.00000 -0.00008 0.00006 -0.00002 1.96468 A14 1.91046 0.00004 0.00002 0.00052 0.00053 1.91099 A15 1.89389 0.00000 0.00006 -0.00005 0.00001 1.89390 A16 1.92785 -0.00003 -0.00003 -0.00017 -0.00020 1.92765 A17 1.91339 -0.00001 -0.00002 -0.00023 -0.00024 1.91314 A18 1.84971 -0.00001 0.00006 -0.00014 -0.00008 1.84963 A19 1.96469 0.00000 -0.00008 0.00006 -0.00002 1.96468 A20 1.91339 -0.00001 -0.00002 -0.00023 -0.00024 1.91314 A21 1.92785 -0.00003 -0.00003 -0.00017 -0.00020 1.92765 A22 1.89389 0.00000 0.00006 -0.00005 0.00001 1.89390 A23 1.91046 0.00004 0.00002 0.00052 0.00053 1.91099 A24 1.84971 -0.00001 0.00006 -0.00014 -0.00008 1.84963 A25 1.94695 -0.00001 -0.00000 -0.00012 -0.00012 1.94683 A26 1.91393 0.00001 0.00002 0.00013 0.00015 1.91408 A27 1.91782 0.00000 -0.00004 0.00005 0.00001 1.91783 A28 1.91393 0.00001 0.00002 0.00013 0.00015 1.91408 A29 1.91782 0.00000 -0.00004 0.00005 0.00001 1.91783 A30 1.85095 -0.00002 0.00005 -0.00026 -0.00021 1.85074 A31 1.96469 0.00000 -0.00008 0.00006 -0.00002 1.96468 A32 1.92785 -0.00003 -0.00003 -0.00017 -0.00020 1.92765 A33 1.91339 -0.00001 -0.00002 -0.00023 -0.00024 1.91314 A34 1.91046 0.00004 0.00002 0.00052 0.00053 1.91099 A35 1.89389 0.00000 0.00006 -0.00005 0.00001 1.89390 A36 1.84971 -0.00001 0.00006 -0.00014 -0.00008 1.84963 D1 0.91345 0.00001 0.00017 -0.00004 0.00013 0.91358 D2 3.04485 0.00001 0.00009 -0.00001 0.00008 3.04492 D3 -1.21033 -0.00001 0.00013 -0.00022 -0.00009 -1.21042 D4 3.06458 0.00000 0.00008 0.00017 0.00025 3.06483 D5 -1.08722 -0.00000 0.00000 0.00019 0.00020 -1.08702 D6 0.94079 -0.00002 0.00005 -0.00001 0.00003 0.94082 D7 -1.20748 0.00002 0.00020 0.00025 0.00044 -1.20703 D8 0.92392 0.00001 0.00012 0.00027 0.00039 0.92430 D9 2.95192 0.00000 0.00016 0.00006 0.00022 2.95215 D10 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D11 2.14139 0.00003 -0.00006 0.00059 0.00053 2.14192 D12 -2.10980 0.00000 -0.00001 0.00018 0.00017 -2.10963 D13 -2.14139 -0.00003 0.00006 -0.00059 -0.00053 -2.14192 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03200 -0.00003 0.00005 -0.00041 -0.00036 2.03164 D16 2.10980 -0.00000 0.00001 -0.00018 -0.00017 2.10963 D17 -2.03200 0.00003 -0.00005 0.00041 0.00036 -2.03164 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 -0.91345 -0.00001 -0.00017 0.00004 -0.00013 -0.91358 D20 -3.06458 -0.00000 -0.00008 -0.00017 -0.00025 -3.06483 D21 1.20748 -0.00002 -0.00020 -0.00025 -0.00044 1.20703 D22 -3.04485 -0.00001 -0.00009 0.00001 -0.00008 -3.04492 D23 1.08722 0.00000 -0.00000 -0.00019 -0.00020 1.08702 D24 -0.92392 -0.00001 -0.00012 -0.00027 -0.00039 -0.92430 D25 1.21033 0.00001 -0.00013 0.00022 0.00009 1.21042 D26 -0.94079 0.00002 -0.00005 0.00001 -0.00003 -0.94082 D27 -2.95192 -0.00000 -0.00016 -0.00006 -0.00022 -2.95215 D28 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D29 2.10980 -0.00000 0.00001 -0.00018 -0.00017 2.10963 D30 -2.14139 -0.00003 0.00006 -0.00059 -0.00053 -2.14192 D31 2.14139 0.00003 -0.00006 0.00059 0.00053 2.14192 D32 -2.03200 0.00003 -0.00005 0.00041 0.00036 -2.03164 D33 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D34 -2.10980 0.00000 -0.00001 0.00018 0.00017 -2.10963 D35 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D36 2.03200 -0.00003 0.00005 -0.00041 -0.00036 2.03164 D37 0.91345 0.00001 0.00017 -0.00004 0.00013 0.91358 D38 -1.21033 -0.00001 0.00013 -0.00022 -0.00009 -1.21042 D39 3.04485 0.00001 0.00009 -0.00001 0.00008 3.04492 D40 -1.20748 0.00002 0.00020 0.00025 0.00044 -1.20703 D41 2.95192 0.00000 0.00016 0.00006 0.00022 2.95215 D42 0.92392 0.00001 0.00012 0.00027 0.00039 0.92430 D43 3.06458 0.00000 0.00008 0.00017 0.00025 3.06483 D44 0.94079 -0.00002 0.00005 -0.00001 0.00003 0.94082 D45 -1.08722 -0.00000 0.00000 0.00019 0.00020 -1.08702 D46 -0.91345 -0.00001 -0.00017 0.00004 -0.00013 -0.91358 D47 -3.06458 -0.00000 -0.00008 -0.00017 -0.00025 -3.06483 D48 1.20748 -0.00002 -0.00020 -0.00025 -0.00044 1.20703 D49 1.21033 0.00001 -0.00013 0.00022 0.00009 1.21042 D50 -0.94079 0.00002 -0.00005 0.00001 -0.00003 -0.94082 D51 -2.95192 -0.00000 -0.00016 -0.00006 -0.00022 -2.95215 D52 -3.04485 -0.00001 -0.00009 0.00001 -0.00008 -3.04492 D53 1.08722 0.00000 -0.00000 -0.00019 -0.00020 1.08702 D54 -0.92392 -0.00001 -0.00012 -0.00027 -0.00039 -0.92430 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.827021D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5377 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5586 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,18) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5586 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,14) 1.098 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5377 -DE/DX = 0.0 ! ! R12 R(4,11) 1.098 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0967 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5377 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0967 -DE/DX = 0.0 ! ! R18 R(6,8) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5687 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.4613 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.5121 -DE/DX = 0.0 ! ! A4 A(6,1,17) 110.4576 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.629 -DE/DX = 0.0 ! ! A6 A(17,1,18) 105.9807 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5522 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.8831 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.6602 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.8831 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.6602 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.0517 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5687 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.4613 -DE/DX = 0.0 ! ! A15 A(2,3,14) 108.5121 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.4576 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.629 -DE/DX = 0.0 ! ! A18 A(13,3,14) 105.9807 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5687 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.629 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.4576 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.5121 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.4613 -DE/DX = 0.0 ! ! A24 A(11,4,12) 105.9807 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5522 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.6602 -DE/DX = 0.0 ! ! A27 A(4,5,10) 109.8831 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.6602 -DE/DX = 0.0 ! ! A29 A(6,5,10) 109.8831 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.0517 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.5687 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.4576 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.629 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4613 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.5121 -DE/DX = 0.0 ! ! A36 A(7,6,8) 105.9807 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.337 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 174.4568 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -69.347 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 175.5872 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -62.2929 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 53.9032 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -69.1833 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) 52.9365 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 169.1327 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 122.6925 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -120.8827 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -122.6925 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 116.4247 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 120.8827 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -116.4247 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -52.337 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -175.5872 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 69.1833 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -174.4568 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 62.2929 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -52.9365 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 69.347 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) -53.9032 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -169.1327 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 120.8827 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -122.6925 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 122.6925 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -116.4247 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -120.8827 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 116.4247 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.337 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -69.347 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 174.4568 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -69.1833 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 169.1327 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 52.9365 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 175.5872 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 53.9032 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -62.2929 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.337 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.5872 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 69.1833 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 69.347 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -53.9032 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -169.1327 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -174.4568 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 62.2929 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -52.9365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015459 0.014019 -0.007626 2 6 0 -0.015821 0.005203 1.530065 3 6 0 1.414200 0.014019 2.095340 4 6 0 2.303327 -1.114424 1.490885 5 6 0 1.546631 -1.977797 0.467864 6 6 0 0.873668 -1.114424 -0.612081 7 1 0 0.280809 -1.755614 -1.275521 8 1 0 1.656384 -0.670227 -1.241112 9 1 0 0.788229 -2.582142 0.983448 10 1 0 2.236036 -2.691378 -0.000814 11 1 0 3.176165 -0.670227 0.994419 12 1 0 2.702183 -1.755614 2.286214 13 1 0 1.375728 -0.072133 3.187977 14 1 0 1.866207 0.992318 1.884968 15 1 0 -0.571920 0.872363 1.908118 16 1 0 -0.551698 -0.881561 1.894371 17 1 0 -1.045645 -0.072133 -0.373758 18 1 0 0.346426 0.992318 -0.350563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537717 0.000000 3 C 2.542910 1.537717 0.000000 4 C 2.982564 2.575567 1.558620 0.000000 5 C 2.575567 2.738945 2.575567 1.537717 0.000000 6 C 1.558620 2.575567 2.982564 2.542910 1.537717 7 H 2.197028 3.325625 3.972264 3.486360 2.165886 8 H 2.187405 3.306342 3.414492 2.842472 2.154619 9 H 2.892783 2.763990 2.892783 2.169610 1.098286 10 H 3.519723 3.832232 3.519723 2.171745 1.097331 11 H 3.414492 3.306342 2.187405 1.098014 2.154619 12 H 3.972264 3.325625 2.197028 1.096704 2.165886 13 H 3.486360 2.165886 1.096704 2.197028 3.325625 14 H 2.842472 2.154619 1.098014 2.187405 3.306342 15 H 2.171745 1.097331 2.171745 3.519723 3.832232 16 H 2.169610 1.098286 2.169610 2.892783 2.763990 17 H 1.096704 2.165886 3.486360 3.972264 3.325625 18 H 1.098014 2.154619 2.842472 3.414492 3.306342 6 7 8 9 10 6 C 0.000000 7 H 1.096704 0.000000 8 H 1.098014 1.752557 0.000000 9 H 2.169610 2.458366 3.059049 0.000000 10 H 2.171745 2.514646 2.441185 1.754095 0.000000 11 H 2.842472 3.835855 2.703208 3.059049 2.441185 12 H 3.486360 4.306856 3.835855 2.458366 2.514646 13 H 3.972264 4.894464 4.478092 3.391939 4.215325 14 H 3.414492 4.478092 3.546894 3.840774 4.154825 15 H 3.519723 4.215325 4.154825 3.826046 4.922285 16 H 2.892783 3.391939 3.840774 2.348864 3.826046 17 H 2.197028 2.325246 2.900170 3.391939 4.215325 18 H 2.187405 2.900170 2.296329 3.840774 4.154825 11 12 13 14 15 11 H 0.000000 12 H 1.752557 0.000000 13 H 2.900170 2.325246 0.000000 14 H 2.296329 2.900170 1.752557 0.000000 15 H 4.154825 4.215325 2.514646 2.441185 0.000000 16 H 3.840774 3.391939 2.458366 3.059049 1.754095 17 H 4.478092 4.894464 4.306856 3.835855 2.514646 18 H 3.546894 4.478092 3.835855 2.703208 2.441185 16 17 18 16 H 0.000000 17 H 2.458366 0.000000 18 H 3.059049 1.752557 0.000000 Stoichiometry C6H12 Framework group C2V[SGV(C2H4),X(C4H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271455 0.779310 -0.209141 2 6 0 0.000000 1.369472 0.423065 3 6 0 1.271455 0.779310 -0.209141 4 6 0 1.271455 -0.779310 -0.209141 5 6 0 -0.000000 -1.369472 0.423065 6 6 0 -1.271455 -0.779310 -0.209141 7 1 0 -2.153428 -1.162623 0.318072 8 1 0 -1.351604 -1.148164 -1.240237 9 1 0 -0.000000 -1.174432 1.503894 10 1 0 -0.000000 -2.461142 0.311743 11 1 0 1.351604 -1.148164 -1.240237 12 1 0 2.153428 -1.162623 0.318072 13 1 0 2.153428 1.162623 0.318072 14 1 0 1.351604 1.148164 -1.240237 15 1 0 0.000000 2.461142 0.311743 16 1 0 0.000000 1.174432 1.503894 17 1 0 -2.153428 1.162623 0.318072 18 1 0 -1.351604 1.148164 -1.240237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2947438 4.1624493 2.4825728 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17318 -10.17313 -10.17305 -10.17295 -10.17277 Alpha occ. eigenvalues -- -10.17274 -0.81581 -0.73011 -0.72632 -0.60694 Alpha occ. eigenvalues -- -0.60136 -0.51758 -0.47471 -0.46858 -0.42598 Alpha occ. eigenvalues -- -0.39772 -0.36520 -0.36404 -0.35886 -0.35223 Alpha occ. eigenvalues -- -0.33910 -0.29597 -0.29205 -0.28935 Alpha virt. eigenvalues -- 0.07889 0.10738 0.13555 0.14235 0.14647 Alpha virt. eigenvalues -- 0.15545 0.17392 0.17392 0.18522 0.19170 Alpha virt. eigenvalues -- 0.20114 0.21765 0.23230 0.24479 0.25346 Alpha virt. eigenvalues -- 0.27748 0.32170 0.34727 0.50774 0.51221 Alpha virt. eigenvalues -- 0.55412 0.56776 0.56994 0.61893 0.62315 Alpha virt. eigenvalues -- 0.65024 0.65176 0.65427 0.70778 0.71467 Alpha virt. eigenvalues -- 0.72429 0.77724 0.80258 0.81684 0.85829 Alpha virt. eigenvalues -- 0.86728 0.86771 0.88135 0.88189 0.91663 Alpha virt. eigenvalues -- 0.91911 0.93146 0.93572 0.97491 0.97610 Alpha virt. eigenvalues -- 0.98597 0.99465 1.16806 1.20284 1.33592 Alpha virt. eigenvalues -- 1.37249 1.37936 1.40620 1.47624 1.63354 Alpha virt. eigenvalues -- 1.71767 1.73622 1.76693 1.78276 1.84762 Alpha virt. eigenvalues -- 1.86081 1.92851 1.94942 1.95009 1.99403 Alpha virt. eigenvalues -- 2.04228 2.06303 2.08486 2.14081 2.19784 Alpha virt. eigenvalues -- 2.24186 2.30464 2.31318 2.34359 2.36834 Alpha virt. eigenvalues -- 2.44072 2.46192 2.47799 2.49401 2.61298 Alpha virt. eigenvalues -- 2.65213 2.69924 2.73585 2.81684 4.11174 Alpha virt. eigenvalues -- 4.24334 4.31021 4.42604 4.55142 4.67950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007685 0.389960 -0.042066 -0.014777 -0.046570 0.361071 2 C 0.389960 4.969374 0.389960 -0.046570 -0.009072 -0.046570 3 C -0.042066 0.389960 5.007685 0.361071 -0.046570 -0.014777 4 C -0.014777 -0.046570 0.361071 5.007685 0.389960 -0.042066 5 C -0.046570 -0.009072 -0.046570 0.389960 4.969374 0.389960 6 C 0.361071 -0.046570 -0.014777 -0.042066 0.389960 5.007685 7 H -0.033482 0.002441 0.000014 0.004902 -0.033004 0.372586 8 H -0.036009 0.002539 0.000289 -0.004824 -0.040114 0.375088 9 H -0.004049 0.002193 -0.004049 -0.040512 0.375707 -0.040512 10 H 0.005130 0.000231 0.005130 -0.033886 0.371811 -0.033886 11 H 0.000289 0.002539 -0.036009 0.375088 -0.040114 -0.004824 12 H 0.000014 0.002441 -0.033482 0.372586 -0.033004 0.004902 13 H 0.004902 -0.033004 0.372586 -0.033482 0.002441 0.000014 14 H -0.004824 -0.040114 0.375088 -0.036009 0.002539 0.000289 15 H -0.033886 0.371811 -0.033886 0.005130 0.000231 0.005130 16 H -0.040512 0.375707 -0.040512 -0.004049 0.002193 -0.004049 17 H 0.372586 -0.033004 0.004902 0.000014 0.002441 -0.033482 18 H 0.375088 -0.040114 -0.004824 0.000289 0.002539 -0.036009 7 8 9 10 11 12 1 C -0.033482 -0.036009 -0.004049 0.005130 0.000289 0.000014 2 C 0.002441 0.002539 0.002193 0.000231 0.002539 0.002441 3 C 0.000014 0.000289 -0.004049 0.005130 -0.036009 -0.033482 4 C 0.004902 -0.004824 -0.040512 -0.033886 0.375088 0.372586 5 C -0.033004 -0.040114 0.375707 0.371811 -0.040114 -0.033004 6 C 0.372586 0.375088 -0.040512 -0.033886 -0.004824 0.004902 7 H 0.606526 -0.038528 -0.004880 -0.001034 -0.000032 -0.000190 8 H -0.038528 0.613195 0.006074 -0.005471 0.004814 -0.000032 9 H -0.004880 0.006074 0.616311 -0.039253 0.006074 -0.004880 10 H -0.001034 -0.005471 -0.039253 0.610558 -0.005471 -0.001034 11 H -0.000032 0.004814 0.006074 -0.005471 0.613195 -0.038528 12 H -0.000190 -0.000032 -0.004880 -0.001034 -0.038528 0.606526 13 H 0.000009 0.000007 0.000431 -0.000119 0.004209 -0.011112 14 H 0.000007 -0.000108 -0.000102 -0.000157 -0.011136 0.004209 15 H -0.000119 -0.000157 -0.000086 -0.000007 -0.000157 -0.000119 16 H 0.000431 -0.000102 0.000219 -0.000086 -0.000102 0.000431 17 H -0.011112 0.004209 0.000431 -0.000119 0.000007 0.000009 18 H 0.004209 -0.011136 -0.000102 -0.000157 -0.000108 0.000007 13 14 15 16 17 18 1 C 0.004902 -0.004824 -0.033886 -0.040512 0.372586 0.375088 2 C -0.033004 -0.040114 0.371811 0.375707 -0.033004 -0.040114 3 C 0.372586 0.375088 -0.033886 -0.040512 0.004902 -0.004824 4 C -0.033482 -0.036009 0.005130 -0.004049 0.000014 0.000289 5 C 0.002441 0.002539 0.000231 0.002193 0.002441 0.002539 6 C 0.000014 0.000289 0.005130 -0.004049 -0.033482 -0.036009 7 H 0.000009 0.000007 -0.000119 0.000431 -0.011112 0.004209 8 H 0.000007 -0.000108 -0.000157 -0.000102 0.004209 -0.011136 9 H 0.000431 -0.000102 -0.000086 0.000219 0.000431 -0.000102 10 H -0.000119 -0.000157 -0.000007 -0.000086 -0.000119 -0.000157 11 H 0.004209 -0.011136 -0.000157 -0.000102 0.000007 -0.000108 12 H -0.011112 0.004209 -0.000119 0.000431 0.000009 0.000007 13 H 0.606526 -0.038528 -0.001034 -0.004880 -0.000190 -0.000032 14 H -0.038528 0.613195 -0.005471 0.006074 -0.000032 0.004814 15 H -0.001034 -0.005471 0.610558 -0.039253 -0.001034 -0.005471 16 H -0.004880 0.006074 -0.039253 0.616311 -0.004880 0.006074 17 H -0.000190 -0.000032 -0.001034 -0.004880 0.606526 -0.038528 18 H -0.000032 0.004814 -0.005471 0.006074 -0.038528 0.613195 Mulliken charges: 1 1 C -0.260551 2 C -0.260750 3 C -0.260551 4 C -0.260551 5 C -0.260750 6 C -0.260551 7 H 0.131256 8 H 0.130266 9 H 0.130984 10 H 0.127824 11 H 0.130266 12 H 0.131256 13 H 0.131256 14 H 0.130266 15 H 0.127824 16 H 0.130984 17 H 0.131256 18 H 0.130266 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000971 2 C -0.001942 3 C 0.000971 4 C 0.000971 5 C -0.001942 6 C 0.000971 Electronic spatial extent (au): = 594.9404 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0273 Tot= 0.0273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0470 YY= -39.9525 ZZ= -39.3058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2786 YY= -0.1841 ZZ= 0.4627 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6278 XYY= -0.0000 XXY= 0.0000 XXZ= 1.7694 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.5566 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4450 YYYY= -346.1097 ZZZZ= -106.2043 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4049 XXZZ= -77.9179 YYZZ= -77.2983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.543939723615D+02 E-N=-1.053486197498D+03 KE= 2.334534786452D+02 Symmetry A1 KE= 7.695387376895D+01 Symmetry A2 KE= 3.943457112607D+01 Symmetry B1 KE= 4.140105282121D+01 Symmetry B2 KE= 7.566398092893D+01 B after Tr= 0.000760 0.000876 -0.000517 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53771697 B2=1.53771697 B3=1.55861982 B4=1.53771697 B5=1.55861982 B6=1.0967036 B7=1.09801446 B8=1.09828632 B9=1.09733137 B10=1.09801446 B11=1.0967036 B12=1.0967036 B13=1.09801446 B14=1.09733137 B15=1.09828632 B16=1.0967036 B17=1.09801446 A1=111.55215258 A2=112.56872587 A3=112.56872587 A4=112.56872587 A5=110.45757348 A6=109.62901145 A7=109.66024533 A8=109.88313382 A9=109.62901145 A10=110.45757348 A11=109.4613066 A12=108.5121124 A13=109.88313382 A14=109.66024533 A15=109.4613066 A16=108.5121124 D1=-52.33695011 D2=0. D3=52.33695011 D4=122.69251704 D5=-120.88274235 D6=69.34703546 D7=-174.4567874 D8=120.88274235 D9=-122.69251704 D10=-175.58722932 D11=69.18332526 D12=174.4567874 D13=-69.34703546 D14=175.58722932 D15=-69.18332526 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H12\BESSELMAN\28-Jun-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12 cyclohexane boa t\\0,1\C,-0.0154589121,0.0140190098,-0.0076261923\C,-0.0158213327,0.00 52026928,1.5300654579\C,1.4141999719,0.0140190102,2.0953395602\C,2.303 3268427,-1.114423867,1.4908845766\C,1.5466311238,-1.977797038,0.467863 645\C,0.8736679587,-1.1144238674,-0.6120811759\H,0.2808091679,-1.75561 37026,-1.2755213309\H,1.656384452,-0.6702266534,-1.2411117653\H,0.7882 294344,-2.5821419302,0.983447749\H,2.2360361374,-2.6913779316,-0.00081 44592\H,3.1761653186,-0.6702266531,0.9944194859\H,2.7021828758,-1.7556 137021,2.2862135966\H,1.3757282864,-0.0721326574,3.1879770158\H,1.8662 06706,0.9923183833,1.8849684477\H,-0.5719197875,0.872363045,1.90811778 47\H,-0.5516982464,-0.8815613978,1.8943705778\H,-1.0456454215,-0.07213 2658,-0.3737579117\H,0.3464258394,0.9923183829,-0.3505628035\\Version= ES64L-G16RevC.01\State=1-A1\HF=-235.8687813\RMSD=7.553e-09\RMSF=4.829e -05\Dipole=-0.0064371,-0.0074161,0.0043762\Quadrupole=0.0133099,0.0919 321,-0.1052421,0.1985955,-0.1498522,-0.1350112\PG=C02V [SGV(C2H4),X(C4 H8)]\\@ The archive entry for this job was punched. ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 2 minutes 54.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 28 09:28:05 2020. 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-13362/494740/Gau-21312.chk" ---------------------- C6H12 cyclohexane boat ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0154589121,0.0140190098,-0.0076261923 C,0,-0.0158213327,0.0052026928,1.5300654579 C,0,1.4141999719,0.0140190102,2.0953395602 C,0,2.3033268427,-1.114423867,1.4908845766 C,0,1.5466311238,-1.977797038,0.467863645 C,0,0.8736679587,-1.1144238674,-0.6120811759 H,0,0.2808091679,-1.7556137026,-1.2755213309 H,0,1.656384452,-0.6702266534,-1.2411117653 H,0,0.7882294344,-2.5821419302,0.983447749 H,0,2.2360361374,-2.6913779316,-0.0008144592 H,0,3.1761653186,-0.6702266531,0.9944194859 H,0,2.7021828758,-1.7556137021,2.2862135966 H,0,1.3757282864,-0.0721326574,3.1879770158 H,0,1.866206706,0.9923183833,1.8849684477 H,0,-0.5719197875,0.872363045,1.9081177847 H,0,-0.5516982464,-0.8815613978,1.8943705778 H,0,-1.0456454215,-0.072132658,-0.3737579117 H,0,0.3464258394,0.9923183829,-0.3505628035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5377 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5586 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5377 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0973 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5586 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0967 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.098 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5377 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.098 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0967 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5377 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0973 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0967 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5687 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.4613 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 108.5121 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 110.4576 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 109.629 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 105.9807 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5522 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.8831 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.6602 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 109.8831 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 109.6602 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.0517 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5687 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.4613 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 108.5121 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 110.4576 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.629 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 105.9807 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.5687 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 109.629 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 110.4576 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 108.5121 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 109.4613 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 105.9807 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.5522 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.6602 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 109.8831 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.6602 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 109.8831 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.0517 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.5687 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 110.4576 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.629 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.4613 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.5121 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 105.9807 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.337 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 174.4568 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -69.347 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 175.5872 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -62.2929 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) 53.9032 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -69.1833 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) 52.9365 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 169.1327 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 122.6925 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -120.8827 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -122.6925 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 116.4247 calculate D2E/DX2 analytically ! ! D16 D(18,1,6,5) 120.8827 calculate D2E/DX2 analytically ! ! D17 D(18,1,6,7) -116.4247 calculate D2E/DX2 analytically ! ! D18 D(18,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -52.337 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -175.5872 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 69.1833 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) -174.4568 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) 62.2929 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -52.9365 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) 69.347 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) -53.9032 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -169.1327 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 120.8827 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -122.6925 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 122.6925 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,11) -116.4247 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -120.8827 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 116.4247 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 52.337 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -69.347 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 174.4568 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,6) -69.1833 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,9) 169.1327 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 52.9365 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,6) 175.5872 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,9) 53.9032 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,10) -62.2929 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -52.337 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -175.5872 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 69.1833 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 69.347 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -53.9032 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -169.1327 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) -174.4568 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 62.2929 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -52.9365 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 -0.015459 0.014019 -0.007626 2 6 0 -0.015821 0.005203 1.530065 3 6 0 1.414200 0.014019 2.095340 4 6 0 2.303327 -1.114424 1.490885 5 6 0 1.546631 -1.977797 0.467864 6 6 0 0.873668 -1.114424 -0.612081 7 1 0 0.280809 -1.755614 -1.275521 8 1 0 1.656384 -0.670227 -1.241112 9 1 0 0.788229 -2.582142 0.983448 10 1 0 2.236036 -2.691378 -0.000814 11 1 0 3.176165 -0.670227 0.994419 12 1 0 2.702183 -1.755614 2.286214 13 1 0 1.375728 -0.072133 3.187977 14 1 0 1.866207 0.992318 1.884968 15 1 0 -0.571920 0.872363 1.908118 16 1 0 -0.551698 -0.881561 1.894371 17 1 0 -1.045645 -0.072133 -0.373758 18 1 0 0.346426 0.992318 -0.350563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537717 0.000000 3 C 2.542910 1.537717 0.000000 4 C 2.982564 2.575567 1.558620 0.000000 5 C 2.575567 2.738945 2.575567 1.537717 0.000000 6 C 1.558620 2.575567 2.982564 2.542910 1.537717 7 H 2.197028 3.325625 3.972264 3.486360 2.165886 8 H 2.187405 3.306342 3.414492 2.842472 2.154619 9 H 2.892783 2.763990 2.892783 2.169610 1.098286 10 H 3.519723 3.832232 3.519723 2.171745 1.097331 11 H 3.414492 3.306342 2.187405 1.098014 2.154619 12 H 3.972264 3.325625 2.197028 1.096704 2.165886 13 H 3.486360 2.165886 1.096704 2.197028 3.325625 14 H 2.842472 2.154619 1.098014 2.187405 3.306342 15 H 2.171745 1.097331 2.171745 3.519723 3.832232 16 H 2.169610 1.098286 2.169610 2.892783 2.763990 17 H 1.096704 2.165886 3.486360 3.972264 3.325625 18 H 1.098014 2.154619 2.842472 3.414492 3.306342 6 7 8 9 10 6 C 0.000000 7 H 1.096704 0.000000 8 H 1.098014 1.752557 0.000000 9 H 2.169610 2.458366 3.059049 0.000000 10 H 2.171745 2.514646 2.441185 1.754095 0.000000 11 H 2.842472 3.835855 2.703208 3.059049 2.441185 12 H 3.486360 4.306856 3.835855 2.458366 2.514646 13 H 3.972264 4.894464 4.478092 3.391939 4.215325 14 H 3.414492 4.478092 3.546894 3.840774 4.154825 15 H 3.519723 4.215325 4.154825 3.826046 4.922285 16 H 2.892783 3.391939 3.840774 2.348864 3.826046 17 H 2.197028 2.325246 2.900170 3.391939 4.215325 18 H 2.187405 2.900170 2.296329 3.840774 4.154825 11 12 13 14 15 11 H 0.000000 12 H 1.752557 0.000000 13 H 2.900170 2.325246 0.000000 14 H 2.296329 2.900170 1.752557 0.000000 15 H 4.154825 4.215325 2.514646 2.441185 0.000000 16 H 3.840774 3.391939 2.458366 3.059049 1.754095 17 H 4.478092 4.894464 4.306856 3.835855 2.514646 18 H 3.546894 4.478092 3.835855 2.703208 2.441185 16 17 18 16 H 0.000000 17 H 2.458366 0.000000 18 H 3.059049 1.752557 0.000000 Stoichiometry C6H12 Framework group C2V[SGV(C2H4),X(C4H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271455 0.779310 -0.209141 2 6 0 0.000000 1.369472 0.423065 3 6 0 1.271455 0.779310 -0.209141 4 6 0 1.271455 -0.779310 -0.209141 5 6 0 -0.000000 -1.369472 0.423065 6 6 0 -1.271455 -0.779310 -0.209141 7 1 0 -2.153428 -1.162623 0.318072 8 1 0 -1.351604 -1.148164 -1.240237 9 1 0 -0.000000 -1.174432 1.503894 10 1 0 -0.000000 -2.461142 0.311743 11 1 0 1.351604 -1.148164 -1.240237 12 1 0 2.153428 -1.162623 0.318072 13 1 0 2.153428 1.162623 0.318072 14 1 0 1.351604 1.148164 -1.240237 15 1 0 0.000000 2.461142 0.311743 16 1 0 0.000000 1.174432 1.503894 17 1 0 -2.153428 1.162623 0.318072 18 1 0 -1.351604 1.148164 -1.240237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2947438 4.1624493 2.4825728 Standard basis: 6-31G(d) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 23 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.3939723615 Hartrees. NAtoms= 18 NActive= 18 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.68D-03 NBF= 34 23 23 34 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 34 23 23 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/494740/Gau-21312.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32775740. 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) = -235.868781317 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32753229. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.03D-14 4.76D-09 XBig12= 3.62D+01 2.16D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.03D-14 4.76D-09 XBig12= 1.84D+00 2.74D-01. 21 vectors produced by pass 2 Test12= 1.03D-14 4.76D-09 XBig12= 1.19D-01 5.40D-02. 21 vectors produced by pass 3 Test12= 1.03D-14 4.76D-09 XBig12= 1.23D-03 5.12D-03. 21 vectors produced by pass 4 Test12= 1.03D-14 4.76D-09 XBig12= 6.09D-06 4.37D-04. 21 vectors produced by pass 5 Test12= 1.03D-14 4.76D-09 XBig12= 1.24D-08 1.36D-05. 8 vectors produced by pass 6 Test12= 1.03D-14 4.76D-09 XBig12= 1.25D-11 4.11D-07. 2 vectors produced by pass 7 Test12= 1.03D-14 4.76D-09 XBig12= 1.58D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 136 with 21 vectors. Isotropic polarizability for W= 0.000000 60.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) Virtual (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17318 -10.17313 -10.17305 -10.17295 -10.17277 Alpha occ. eigenvalues -- -10.17274 -0.81581 -0.73011 -0.72632 -0.60694 Alpha occ. eigenvalues -- -0.60136 -0.51758 -0.47471 -0.46858 -0.42598 Alpha occ. eigenvalues -- -0.39772 -0.36520 -0.36404 -0.35886 -0.35223 Alpha occ. eigenvalues -- -0.33910 -0.29597 -0.29205 -0.28935 Alpha virt. eigenvalues -- 0.07889 0.10738 0.13555 0.14235 0.14647 Alpha virt. eigenvalues -- 0.15545 0.17392 0.17392 0.18522 0.19170 Alpha virt. eigenvalues -- 0.20114 0.21765 0.23230 0.24479 0.25346 Alpha virt. eigenvalues -- 0.27748 0.32170 0.34727 0.50774 0.51221 Alpha virt. eigenvalues -- 0.55412 0.56776 0.56995 0.61893 0.62315 Alpha virt. eigenvalues -- 0.65024 0.65176 0.65427 0.70778 0.71467 Alpha virt. eigenvalues -- 0.72429 0.77724 0.80258 0.81684 0.85829 Alpha virt. eigenvalues -- 0.86728 0.86771 0.88135 0.88189 0.91663 Alpha virt. eigenvalues -- 0.91911 0.93146 0.93572 0.97491 0.97610 Alpha virt. eigenvalues -- 0.98597 0.99465 1.16806 1.20284 1.33592 Alpha virt. eigenvalues -- 1.37249 1.37936 1.40620 1.47624 1.63354 Alpha virt. eigenvalues -- 1.71767 1.73622 1.76693 1.78276 1.84762 Alpha virt. eigenvalues -- 1.86081 1.92851 1.94942 1.95009 1.99403 Alpha virt. eigenvalues -- 2.04228 2.06303 2.08486 2.14081 2.19784 Alpha virt. eigenvalues -- 2.24186 2.30464 2.31318 2.34359 2.36834 Alpha virt. eigenvalues -- 2.44072 2.46192 2.47799 2.49401 2.61298 Alpha virt. eigenvalues -- 2.65213 2.69924 2.73585 2.81684 4.11174 Alpha virt. eigenvalues -- 4.24334 4.31021 4.42604 4.55142 4.67950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007685 0.389960 -0.042066 -0.014777 -0.046570 0.361071 2 C 0.389960 4.969375 0.389960 -0.046570 -0.009072 -0.046570 3 C -0.042066 0.389960 5.007685 0.361071 -0.046570 -0.014777 4 C -0.014777 -0.046570 0.361071 5.007685 0.389960 -0.042066 5 C -0.046570 -0.009072 -0.046570 0.389960 4.969375 0.389960 6 C 0.361071 -0.046570 -0.014777 -0.042066 0.389960 5.007685 7 H -0.033482 0.002441 0.000014 0.004902 -0.033004 0.372586 8 H -0.036009 0.002539 0.000289 -0.004824 -0.040114 0.375088 9 H -0.004049 0.002193 -0.004049 -0.040512 0.375707 -0.040512 10 H 0.005130 0.000231 0.005130 -0.033886 0.371811 -0.033886 11 H 0.000289 0.002539 -0.036009 0.375088 -0.040114 -0.004824 12 H 0.000014 0.002441 -0.033482 0.372586 -0.033004 0.004902 13 H 0.004902 -0.033004 0.372586 -0.033482 0.002441 0.000014 14 H -0.004824 -0.040114 0.375088 -0.036009 0.002539 0.000289 15 H -0.033886 0.371811 -0.033886 0.005130 0.000231 0.005130 16 H -0.040512 0.375707 -0.040512 -0.004049 0.002193 -0.004049 17 H 0.372586 -0.033004 0.004902 0.000014 0.002441 -0.033482 18 H 0.375088 -0.040114 -0.004824 0.000289 0.002539 -0.036009 7 8 9 10 11 12 1 C -0.033482 -0.036009 -0.004049 0.005130 0.000289 0.000014 2 C 0.002441 0.002539 0.002193 0.000231 0.002539 0.002441 3 C 0.000014 0.000289 -0.004049 0.005130 -0.036009 -0.033482 4 C 0.004902 -0.004824 -0.040512 -0.033886 0.375088 0.372586 5 C -0.033004 -0.040114 0.375707 0.371811 -0.040114 -0.033004 6 C 0.372586 0.375088 -0.040512 -0.033886 -0.004824 0.004902 7 H 0.606526 -0.038528 -0.004880 -0.001034 -0.000032 -0.000190 8 H -0.038528 0.613195 0.006074 -0.005471 0.004814 -0.000032 9 H -0.004880 0.006074 0.616311 -0.039253 0.006074 -0.004880 10 H -0.001034 -0.005471 -0.039253 0.610558 -0.005471 -0.001034 11 H -0.000032 0.004814 0.006074 -0.005471 0.613195 -0.038528 12 H -0.000190 -0.000032 -0.004880 -0.001034 -0.038528 0.606526 13 H 0.000009 0.000007 0.000431 -0.000119 0.004209 -0.011112 14 H 0.000007 -0.000108 -0.000102 -0.000157 -0.011136 0.004209 15 H -0.000119 -0.000157 -0.000086 -0.000007 -0.000157 -0.000119 16 H 0.000431 -0.000102 0.000219 -0.000086 -0.000102 0.000431 17 H -0.011112 0.004209 0.000431 -0.000119 0.000007 0.000009 18 H 0.004209 -0.011136 -0.000102 -0.000157 -0.000108 0.000007 13 14 15 16 17 18 1 C 0.004902 -0.004824 -0.033886 -0.040512 0.372586 0.375088 2 C -0.033004 -0.040114 0.371811 0.375707 -0.033004 -0.040114 3 C 0.372586 0.375088 -0.033886 -0.040512 0.004902 -0.004824 4 C -0.033482 -0.036009 0.005130 -0.004049 0.000014 0.000289 5 C 0.002441 0.002539 0.000231 0.002193 0.002441 0.002539 6 C 0.000014 0.000289 0.005130 -0.004049 -0.033482 -0.036009 7 H 0.000009 0.000007 -0.000119 0.000431 -0.011112 0.004209 8 H 0.000007 -0.000108 -0.000157 -0.000102 0.004209 -0.011136 9 H 0.000431 -0.000102 -0.000086 0.000219 0.000431 -0.000102 10 H -0.000119 -0.000157 -0.000007 -0.000086 -0.000119 -0.000157 11 H 0.004209 -0.011136 -0.000157 -0.000102 0.000007 -0.000108 12 H -0.011112 0.004209 -0.000119 0.000431 0.000009 0.000007 13 H 0.606526 -0.038528 -0.001034 -0.004880 -0.000190 -0.000032 14 H -0.038528 0.613195 -0.005471 0.006074 -0.000032 0.004814 15 H -0.001034 -0.005471 0.610558 -0.039253 -0.001034 -0.005471 16 H -0.004880 0.006074 -0.039253 0.616311 -0.004880 0.006074 17 H -0.000190 -0.000032 -0.001034 -0.004880 0.606526 -0.038528 18 H -0.000032 0.004814 -0.005471 0.006074 -0.038528 0.613195 Mulliken charges: 1 1 C -0.260551 2 C -0.260750 3 C -0.260551 4 C -0.260551 5 C -0.260750 6 C -0.260551 7 H 0.131256 8 H 0.130266 9 H 0.130984 10 H 0.127824 11 H 0.130266 12 H 0.131256 13 H 0.131256 14 H 0.130266 15 H 0.127824 16 H 0.130984 17 H 0.131256 18 H 0.130266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000971 2 C -0.001942 3 C 0.000971 4 C 0.000971 5 C -0.001942 6 C 0.000971 APT charges: 1 1 C 0.117636 2 C 0.113465 3 C 0.117636 4 C 0.117636 5 C 0.113465 6 C 0.117636 7 H -0.061240 8 H -0.057787 9 H -0.052459 10 H -0.058224 11 H -0.057787 12 H -0.061240 13 H -0.061240 14 H -0.057787 15 H -0.058224 16 H -0.052459 17 H -0.061240 18 H -0.057787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001391 2 C 0.002782 3 C -0.001391 4 C -0.001391 5 C 0.002782 6 C -0.001391 Electronic spatial extent (au): = 594.9404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0273 Tot= 0.0273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0470 YY= -39.9525 ZZ= -39.3058 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2786 YY= -0.1841 ZZ= 0.4627 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.6278 XYY= -0.0000 XXY= 0.0000 XXZ= 1.7694 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5566 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.4450 YYYY= -346.1097 ZZZZ= -106.2044 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -119.4049 XXZZ= -77.9179 YYZZ= -77.2983 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.543939723615D+02 E-N=-1.053486192239D+03 KE= 2.334534770428D+02 Symmetry A1 KE= 7.695387335437D+01 Symmetry A2 KE= 3.943457073911D+01 Symmetry B1 KE= 4.140105239081D+01 Symmetry B2 KE= 7.566398055847D+01 Exact polarizability: 62.575 0.000 62.852 0.000 -0.000 55.737 Approx polarizability: 80.016 -0.000 80.447 0.000 -0.000 82.836 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -93.6425 -12.7458 -6.6386 -4.2181 0.0000 0.0003 Low frequencies --- 0.0005 213.9302 294.2361 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5806931 0.7934433 0.7871005 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B2 A1 Frequencies -- -93.6122 213.9299 294.2361 Red. masses -- 1.6809 1.4886 1.8397 Frc consts -- 0.0087 0.0401 0.0938 IR Inten -- 0.0000 0.0445 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.05 -0.02 0.07 0.06 0.00 -0.06 2 6 0.03 0.00 -0.00 -0.00 0.04 -0.07 -0.00 -0.09 0.13 3 6 -0.04 -0.02 -0.11 0.05 -0.02 0.07 -0.06 0.00 -0.06 4 6 0.04 -0.02 0.11 -0.05 -0.02 -0.07 -0.06 -0.00 -0.06 5 6 -0.03 -0.00 -0.00 -0.00 0.04 0.07 0.00 0.09 0.13 6 6 0.04 0.02 -0.11 0.05 -0.02 -0.07 0.06 -0.00 -0.06 7 1 -0.03 -0.10 -0.32 -0.03 -0.13 -0.28 -0.02 -0.01 -0.20 8 1 0.23 0.16 -0.18 0.29 0.06 -0.11 0.25 -0.02 -0.07 9 1 -0.13 -0.00 0.00 0.00 0.18 0.05 0.00 0.32 0.08 10 1 -0.03 -0.00 -0.00 -0.00 0.02 0.21 -0.00 0.07 0.36 11 1 0.23 -0.16 0.18 -0.29 0.06 -0.11 -0.25 -0.02 -0.07 12 1 -0.03 0.10 0.32 0.03 -0.13 -0.28 0.02 -0.01 -0.20 13 1 0.03 0.10 -0.32 -0.03 -0.13 0.28 0.02 0.01 -0.20 14 1 -0.23 -0.16 -0.18 0.29 0.06 0.11 -0.25 0.02 -0.07 15 1 0.03 0.00 -0.00 -0.00 0.02 -0.21 0.00 -0.07 0.36 16 1 0.13 0.00 0.00 0.00 0.18 -0.05 -0.00 -0.32 0.08 17 1 0.03 -0.10 0.32 0.03 -0.13 0.28 -0.02 0.01 -0.20 18 1 -0.23 0.16 0.18 -0.29 0.06 0.11 0.25 0.02 -0.07 4 5 6 A1 A2 B2 Frequencies -- 444.0040 464.3635 560.7010 Red. masses -- 2.3545 4.4819 1.5779 Frc consts -- 0.2735 0.5694 0.2923 IR Inten -- 0.3904 0.0000 0.8914 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.01 -0.16 0.19 -0.05 0.04 -0.05 0.05 2 6 -0.00 0.18 0.04 -0.17 -0.00 -0.00 -0.00 0.08 0.08 3 6 -0.11 0.01 0.01 -0.16 -0.19 0.05 -0.04 -0.05 0.05 4 6 -0.11 -0.01 0.01 0.16 -0.19 -0.05 0.04 -0.05 -0.05 5 6 0.00 -0.18 0.04 0.17 0.00 -0.00 -0.00 0.08 -0.08 6 6 0.11 -0.01 0.01 0.16 0.19 0.05 -0.04 -0.05 -0.05 7 1 -0.00 0.01 -0.17 0.21 0.10 0.07 0.04 -0.04 0.10 8 1 0.25 0.06 -0.03 0.15 0.15 0.07 -0.21 -0.04 -0.04 9 1 0.00 -0.40 0.08 0.32 0.00 -0.00 -0.00 0.47 -0.15 10 1 -0.00 -0.16 -0.22 -0.14 0.00 0.00 -0.00 0.04 0.33 11 1 -0.25 0.06 -0.03 0.15 -0.15 -0.07 0.21 -0.04 -0.04 12 1 0.00 0.01 -0.17 0.21 -0.10 -0.07 -0.04 -0.04 0.10 13 1 0.00 -0.01 -0.17 -0.21 -0.10 0.07 0.04 -0.04 -0.10 14 1 -0.25 -0.06 -0.03 -0.15 -0.15 0.07 -0.21 -0.04 0.04 15 1 0.00 0.16 -0.22 0.14 -0.00 0.00 -0.00 0.04 -0.33 16 1 -0.00 0.40 0.08 -0.32 -0.00 -0.00 -0.00 0.47 0.15 17 1 -0.00 -0.01 -0.17 -0.21 0.10 -0.07 -0.04 -0.04 -0.10 18 1 0.25 -0.06 -0.03 -0.15 0.15 -0.07 0.21 -0.04 0.04 7 8 9 A1 B1 A1 Frequencies -- 780.9402 781.7069 803.3218 Red. masses -- 1.4387 1.2000 3.4267 Frc consts -- 0.5170 0.4320 1.3029 IR Inten -- 1.8931 1.1215 0.1036 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.03 -0.01 -0.01 0.06 0.16 -0.11 0.03 2 6 0.00 0.09 -0.01 -0.02 -0.00 -0.00 -0.00 -0.15 -0.08 3 6 -0.06 0.05 -0.03 -0.01 0.01 -0.06 -0.16 -0.11 0.03 4 6 -0.06 -0.05 -0.03 -0.01 -0.01 -0.06 -0.16 0.11 0.03 5 6 -0.00 -0.09 -0.01 -0.02 -0.00 0.00 0.00 0.15 -0.08 6 6 0.06 -0.05 -0.03 -0.01 0.01 0.06 0.16 0.11 0.03 7 1 0.10 0.17 0.20 -0.12 -0.16 -0.25 0.23 0.19 0.20 8 1 -0.21 -0.15 0.03 0.30 0.20 -0.03 -0.01 0.02 0.08 9 1 0.00 0.24 -0.07 0.13 0.00 0.00 -0.00 -0.03 -0.05 10 1 0.00 -0.12 0.33 -0.07 -0.00 0.00 0.00 0.18 -0.28 11 1 0.21 -0.15 0.03 0.30 -0.20 0.03 0.01 0.02 0.08 12 1 -0.10 0.17 0.20 -0.12 0.16 0.25 -0.23 0.19 0.20 13 1 -0.10 -0.17 0.20 -0.12 -0.16 0.25 -0.23 -0.19 0.20 14 1 0.21 0.15 0.03 0.30 0.20 0.03 0.01 -0.02 0.08 15 1 -0.00 0.12 0.33 -0.07 -0.00 -0.00 -0.00 -0.18 -0.28 16 1 -0.00 -0.24 -0.07 0.13 0.00 -0.00 0.00 0.03 -0.05 17 1 0.10 -0.17 0.20 -0.12 0.16 -0.25 0.23 -0.19 0.20 18 1 -0.21 0.15 0.03 0.30 -0.20 -0.03 -0.01 -0.02 0.08 10 11 12 B1 B2 A2 Frequencies -- 867.6908 872.0817 895.2599 Red. masses -- 2.5797 2.2463 1.3618 Frc consts -- 1.1443 1.0065 0.6431 IR Inten -- 1.2663 1.1964 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.15 -0.02 -0.12 -0.04 -0.03 0.03 -0.01 -0.08 2 6 0.12 0.00 0.00 -0.00 0.13 0.08 0.03 -0.00 0.00 3 6 -0.08 -0.15 0.02 0.12 -0.04 -0.03 0.03 0.01 0.08 4 6 -0.08 0.15 0.02 -0.12 -0.04 0.03 -0.03 0.01 -0.08 5 6 0.12 0.00 -0.00 -0.00 0.13 -0.08 -0.03 0.00 0.00 6 6 -0.08 -0.15 -0.02 0.12 -0.04 0.03 -0.03 -0.01 0.08 7 1 -0.07 -0.26 -0.08 0.26 -0.20 0.15 -0.19 -0.03 -0.22 8 1 0.02 -0.08 -0.06 0.09 -0.14 0.07 0.32 -0.02 0.06 9 1 0.09 0.00 -0.00 0.00 -0.09 -0.04 0.30 -0.00 0.00 10 1 0.50 0.00 -0.00 -0.00 0.15 -0.29 -0.08 0.00 -0.00 11 1 0.02 0.08 0.06 -0.09 -0.14 0.07 0.32 0.02 -0.06 12 1 -0.07 0.26 0.08 -0.26 -0.20 0.15 -0.19 0.03 0.22 13 1 -0.07 -0.26 0.08 0.26 -0.20 -0.15 0.19 0.03 -0.22 14 1 0.02 -0.08 0.06 0.09 -0.14 -0.07 -0.32 0.02 0.06 15 1 0.50 0.00 0.00 -0.00 0.15 0.29 0.08 -0.00 -0.00 16 1 0.09 0.00 0.00 0.00 -0.09 0.04 -0.30 0.00 0.00 17 1 -0.07 0.26 -0.08 -0.26 -0.20 -0.15 0.19 -0.03 0.22 18 1 0.02 0.08 -0.06 -0.09 -0.14 -0.07 -0.32 -0.02 -0.06 13 14 15 A1 B2 A2 Frequencies -- 970.0986 1017.5264 1039.0842 Red. masses -- 1.4592 2.4989 1.7483 Frc consts -- 0.8091 1.5244 1.1122 IR Inten -- 0.0034 1.1174 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.13 -0.06 -0.01 0.08 0.02 0.03 2 6 0.00 -0.02 0.11 0.00 0.16 -0.01 -0.14 0.00 0.00 3 6 0.03 -0.01 -0.06 -0.13 -0.06 -0.01 0.08 -0.02 -0.03 4 6 0.03 0.01 -0.06 0.13 -0.06 0.01 -0.08 -0.02 0.03 5 6 -0.00 0.02 0.11 0.00 0.16 0.01 0.14 -0.00 0.00 6 6 -0.03 0.01 -0.06 -0.13 -0.06 0.01 -0.08 0.02 -0.03 7 1 -0.04 0.23 0.07 -0.20 -0.10 -0.14 -0.16 0.12 -0.10 8 1 -0.07 -0.29 0.05 0.11 -0.07 -0.01 -0.08 0.15 -0.07 9 1 -0.00 -0.30 0.16 0.00 -0.26 0.08 0.22 -0.00 0.00 10 1 -0.00 0.05 -0.25 -0.00 0.20 -0.37 0.50 0.00 -0.00 11 1 0.07 -0.29 0.05 -0.11 -0.07 -0.01 -0.08 -0.15 0.07 12 1 0.04 0.23 0.07 0.20 -0.10 -0.14 -0.16 -0.12 0.10 13 1 0.04 -0.23 0.07 -0.20 -0.10 0.14 0.16 -0.12 -0.10 14 1 0.07 0.29 0.05 0.11 -0.07 0.01 0.08 -0.15 -0.07 15 1 0.00 -0.05 -0.25 -0.00 0.20 0.37 -0.50 -0.00 -0.00 16 1 0.00 0.30 0.16 0.00 -0.26 -0.08 -0.22 0.00 0.00 17 1 -0.04 -0.23 0.07 0.20 -0.10 0.14 0.16 0.12 0.10 18 1 -0.07 0.29 0.05 -0.11 -0.07 0.01 0.08 0.15 0.07 16 17 18 A1 B1 B1 Frequencies -- 1070.1204 1111.9335 1131.3496 Red. masses -- 2.0015 2.2806 1.2534 Frc consts -- 1.3504 1.6613 0.9452 IR Inten -- 0.1518 0.0033 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.01 -0.08 -0.11 -0.05 -0.02 -0.05 -0.01 2 6 0.00 -0.08 -0.02 0.13 -0.00 -0.00 0.06 -0.00 0.00 3 6 -0.03 0.14 0.01 -0.08 0.11 0.05 -0.02 0.05 0.01 4 6 -0.03 -0.14 0.01 -0.08 -0.11 0.05 -0.02 -0.05 0.01 5 6 -0.00 0.08 -0.02 0.13 -0.00 0.00 0.06 -0.00 -0.00 6 6 0.03 -0.14 0.01 -0.08 0.11 -0.05 -0.02 0.05 -0.01 7 1 0.16 -0.30 0.10 -0.14 0.20 -0.08 0.11 -0.19 0.03 8 1 0.10 -0.24 0.04 0.01 -0.07 0.01 -0.17 0.34 -0.10 9 1 0.00 -0.13 0.01 0.54 0.00 -0.00 -0.25 0.00 -0.00 10 1 -0.00 0.09 -0.20 0.05 -0.00 0.00 0.11 -0.00 0.00 11 1 -0.10 -0.24 0.04 0.01 0.07 -0.01 -0.17 -0.34 0.10 12 1 -0.16 -0.30 0.10 -0.14 -0.20 0.08 0.11 0.19 -0.03 13 1 -0.16 0.30 0.10 -0.14 0.20 0.08 0.11 -0.19 -0.03 14 1 -0.10 0.24 0.04 0.01 -0.07 -0.01 -0.17 0.34 0.10 15 1 0.00 -0.09 -0.20 0.05 -0.00 -0.00 0.11 -0.00 -0.00 16 1 -0.00 0.13 0.01 0.54 0.00 0.00 -0.25 0.00 0.00 17 1 0.16 0.30 0.10 -0.14 -0.20 -0.08 0.11 0.19 0.03 18 1 0.10 0.24 0.04 0.01 0.07 0.01 -0.17 -0.34 -0.10 19 20 21 B2 B1 A2 Frequencies -- 1175.2639 1184.5735 1270.7735 Red. masses -- 2.1846 1.0656 1.3046 Frc consts -- 1.7778 0.8809 1.2413 IR Inten -- 1.9493 0.1031 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.13 0.02 0.00 0.02 0.02 -0.00 0.08 2 6 0.00 0.03 -0.13 -0.03 0.00 -0.00 -0.03 0.00 -0.00 3 6 0.02 -0.01 0.13 0.02 -0.00 -0.02 0.02 0.00 -0.08 4 6 -0.02 -0.01 -0.13 0.02 0.00 -0.02 -0.02 0.00 0.08 5 6 0.00 0.03 0.13 -0.03 0.00 0.00 0.03 -0.00 -0.00 6 6 0.02 -0.01 -0.13 0.02 -0.00 0.02 -0.02 -0.00 -0.08 7 1 0.11 0.19 0.15 -0.16 0.28 -0.08 0.01 0.07 0.04 8 1 -0.24 -0.17 -0.05 -0.05 0.13 -0.02 -0.02 -0.24 0.00 9 1 0.00 -0.24 0.17 -0.12 -0.00 0.00 0.48 0.00 -0.00 10 1 -0.00 0.06 -0.19 0.47 0.00 -0.00 -0.37 0.00 0.00 11 1 0.24 -0.17 -0.05 -0.05 -0.13 0.02 -0.02 0.24 -0.00 12 1 -0.11 0.19 0.15 -0.16 -0.28 0.08 0.01 -0.07 -0.04 13 1 0.11 0.19 -0.15 -0.16 0.28 0.08 -0.01 -0.07 0.04 14 1 -0.24 -0.17 0.05 -0.05 0.13 0.02 0.02 0.24 0.00 15 1 -0.00 0.06 0.19 0.47 0.00 0.00 0.37 -0.00 0.00 16 1 0.00 -0.24 -0.17 -0.12 -0.00 -0.00 -0.48 -0.00 -0.00 17 1 -0.11 0.19 -0.15 -0.16 -0.28 -0.08 -0.01 0.07 -0.04 18 1 0.24 -0.17 0.05 -0.05 -0.13 -0.02 0.02 -0.24 -0.00 22 23 24 A2 A1 B2 Frequencies -- 1281.4071 1315.3838 1324.3548 Red. masses -- 1.1927 1.2890 1.0857 Frc consts -- 1.1539 1.3140 1.1220 IR Inten -- 0.0000 0.2067 1.4874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.02 0.01 -0.02 -0.05 0.02 0.00 -0.01 2 6 0.05 -0.00 -0.00 -0.00 0.01 0.08 0.00 0.00 -0.05 3 6 -0.05 0.00 -0.02 -0.01 -0.02 -0.05 -0.02 0.00 -0.01 4 6 0.05 0.00 0.02 -0.01 0.02 -0.05 0.02 0.00 0.01 5 6 -0.05 0.00 -0.00 0.00 -0.01 0.08 0.00 0.00 0.05 6 6 0.05 -0.00 -0.02 0.01 0.02 -0.05 -0.02 0.00 0.01 7 1 -0.10 0.35 -0.03 0.22 -0.26 0.11 0.14 -0.29 0.07 8 1 0.07 -0.23 0.07 -0.22 0.22 -0.10 -0.16 0.31 -0.09 9 1 -0.07 -0.00 -0.00 -0.00 -0.11 0.11 -0.00 -0.09 0.08 10 1 0.30 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.00 11 1 0.07 0.23 -0.07 0.22 0.22 -0.10 0.16 0.31 -0.09 12 1 -0.10 -0.35 0.03 -0.22 -0.26 0.11 -0.14 -0.29 0.07 13 1 0.10 -0.35 -0.03 -0.22 0.26 0.11 0.14 -0.29 -0.07 14 1 -0.07 0.23 0.07 0.22 -0.22 -0.10 -0.16 0.31 0.09 15 1 -0.30 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 -0.00 16 1 0.07 0.00 -0.00 0.00 0.11 0.11 -0.00 -0.09 -0.08 17 1 0.10 0.35 0.03 0.22 0.26 0.11 -0.14 -0.29 -0.07 18 1 -0.07 -0.23 -0.07 -0.22 -0.22 -0.10 0.16 0.31 0.09 25 26 27 A2 A1 B1 Frequencies -- 1358.9758 1378.4174 1389.3765 Red. masses -- 1.3099 1.4874 1.2186 Frc consts -- 1.4253 1.6651 1.3860 IR Inten -- 0.0000 0.0597 0.6432 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 0.09 0.01 0.03 0.06 -0.01 2 6 0.07 0.00 0.00 -0.00 -0.06 0.02 -0.01 0.00 0.00 3 6 0.03 -0.06 -0.02 -0.03 0.09 0.01 0.03 -0.06 0.01 4 6 -0.03 -0.06 0.02 -0.03 -0.09 0.01 0.03 0.06 0.01 5 6 -0.07 -0.00 0.00 0.00 0.06 0.02 -0.01 0.00 -0.00 6 6 -0.03 0.06 -0.02 0.03 -0.09 0.01 0.03 -0.06 -0.01 7 1 0.17 -0.26 0.09 -0.16 0.24 -0.07 -0.06 0.08 -0.05 8 1 0.12 -0.18 0.06 -0.20 0.29 -0.11 -0.23 0.24 -0.10 9 1 0.14 -0.00 0.00 -0.00 -0.10 0.05 0.39 0.00 -0.00 10 1 0.39 0.00 -0.00 -0.00 0.07 -0.09 -0.27 0.00 -0.00 11 1 0.12 0.18 -0.06 0.20 0.29 -0.11 -0.23 -0.24 0.10 12 1 0.17 0.26 -0.09 0.16 0.24 -0.07 -0.06 -0.08 0.05 13 1 -0.17 0.26 0.09 0.16 -0.24 -0.07 -0.06 0.08 0.05 14 1 -0.12 0.18 0.06 0.20 -0.29 -0.11 -0.23 0.24 0.10 15 1 -0.39 -0.00 -0.00 0.00 -0.07 -0.09 -0.27 0.00 0.00 16 1 -0.14 0.00 0.00 0.00 0.10 0.05 0.39 0.00 0.00 17 1 -0.17 -0.26 -0.09 -0.16 -0.24 -0.07 -0.06 -0.08 -0.05 18 1 -0.12 -0.18 -0.06 -0.20 -0.29 -0.11 -0.23 -0.24 -0.10 28 29 30 B2 A2 B1 Frequencies -- 1394.7943 1399.4022 1407.3010 Red. masses -- 1.4594 1.4550 1.3976 Frc consts -- 1.6728 1.6787 1.6308 IR Inten -- 5.3018 0.0000 4.5374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.03 -0.06 -0.03 -0.01 0.01 -0.03 -0.02 2 6 -0.00 0.04 0.00 0.11 -0.00 0.00 -0.12 -0.00 -0.00 3 6 0.06 -0.07 -0.03 -0.06 0.03 0.01 0.01 0.03 0.02 4 6 -0.06 -0.07 0.03 0.06 0.03 -0.01 0.01 -0.03 0.02 5 6 -0.00 0.04 -0.00 -0.11 0.00 0.00 -0.12 -0.00 0.00 6 6 0.06 -0.07 0.03 0.06 -0.03 0.01 0.01 0.03 -0.02 7 1 -0.17 0.29 -0.09 0.02 0.01 -0.01 0.18 -0.18 0.10 8 1 -0.16 0.29 -0.08 -0.21 0.23 -0.07 -0.01 0.00 -0.01 9 1 0.00 0.00 -0.00 0.49 -0.00 0.00 0.43 0.00 0.00 10 1 0.00 0.05 -0.08 0.16 0.00 -0.00 0.39 -0.00 0.00 11 1 0.16 0.29 -0.08 -0.21 -0.23 0.07 -0.01 -0.00 0.01 12 1 0.17 0.29 -0.09 0.02 -0.01 0.01 0.18 0.18 -0.10 13 1 -0.17 0.29 0.09 -0.02 -0.01 -0.01 0.18 -0.18 -0.10 14 1 -0.16 0.29 0.08 0.21 -0.23 -0.07 -0.01 0.00 0.01 15 1 0.00 0.05 0.08 -0.16 -0.00 -0.00 0.39 -0.00 -0.00 16 1 0.00 0.00 0.00 -0.49 0.00 0.00 0.43 0.00 -0.00 17 1 0.17 0.29 0.09 -0.02 0.01 0.01 0.18 0.18 0.10 18 1 0.16 0.29 0.08 0.21 0.23 0.07 -0.01 -0.00 -0.01 31 32 33 A2 B2 B2 Frequencies -- 1513.4853 1515.3449 1524.2414 Red. masses -- 1.0765 1.0818 1.0887 Frc consts -- 1.4528 1.4636 1.4902 IR Inten -- 0.0000 0.3997 0.9679 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.01 -0.02 0.01 0.03 -0.02 0.01 2 6 0.01 0.00 0.00 0.00 0.03 0.04 -0.00 -0.03 -0.03 3 6 0.02 0.03 -0.01 -0.01 -0.02 0.01 -0.03 -0.02 0.01 4 6 -0.02 0.03 0.01 0.01 -0.02 -0.01 0.03 -0.02 -0.01 5 6 -0.01 -0.00 0.00 0.00 0.03 -0.04 -0.00 -0.03 0.03 6 6 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.03 -0.02 -0.01 7 1 0.10 0.16 0.30 0.05 0.12 0.18 0.08 0.11 0.24 8 1 0.29 0.18 -0.10 0.18 0.09 -0.06 0.24 0.13 -0.07 9 1 0.04 0.00 -0.00 0.00 -0.39 0.05 -0.00 0.30 -0.05 10 1 0.01 0.00 -0.00 -0.00 -0.03 0.39 0.00 0.01 -0.30 11 1 0.29 -0.18 0.10 -0.18 0.09 -0.06 -0.24 0.13 -0.07 12 1 0.10 -0.16 -0.30 -0.05 0.12 0.18 -0.08 0.11 0.24 13 1 -0.10 -0.16 0.30 0.05 0.12 -0.18 0.08 0.11 -0.24 14 1 -0.29 -0.18 -0.10 0.18 0.09 0.06 0.24 0.13 0.07 15 1 -0.01 -0.00 -0.00 -0.00 -0.03 -0.39 0.00 0.01 0.30 16 1 -0.04 -0.00 -0.00 0.00 -0.39 -0.05 -0.00 0.30 0.05 17 1 -0.10 0.16 -0.30 -0.05 0.12 -0.18 -0.08 0.11 -0.24 18 1 -0.29 0.18 0.10 -0.18 0.09 0.06 -0.24 0.13 0.07 34 35 36 B1 A1 A1 Frequencies -- 1533.4439 1535.9024 1550.8711 Red. masses -- 1.0941 1.0769 1.0966 Frc consts -- 1.5158 1.4967 1.5539 IR Inten -- 2.0248 7.2982 0.0850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 0.02 -0.01 0.01 -0.03 0.02 -0.01 2 6 0.00 -0.00 -0.00 -0.00 0.03 0.03 0.00 0.03 0.03 3 6 -0.03 -0.03 0.02 -0.02 -0.01 0.01 0.03 0.02 -0.01 4 6 -0.03 0.03 0.02 -0.02 0.01 0.01 0.03 -0.02 -0.01 5 6 0.00 -0.00 0.00 0.00 -0.03 0.03 -0.00 -0.03 0.03 6 6 -0.03 -0.03 -0.02 0.02 0.01 0.01 -0.03 -0.02 -0.01 7 1 0.09 0.17 0.30 -0.06 -0.08 -0.17 0.08 0.13 0.25 8 1 0.29 0.18 -0.10 -0.18 -0.08 0.05 0.24 0.14 -0.08 9 1 0.01 0.00 -0.00 -0.00 0.41 -0.06 0.00 0.29 -0.04 10 1 -0.04 0.00 -0.00 -0.00 0.03 -0.40 0.00 0.01 -0.28 11 1 0.29 -0.18 0.10 0.18 -0.08 0.05 -0.24 0.14 -0.08 12 1 0.09 -0.17 -0.30 0.06 -0.08 -0.17 -0.08 0.13 0.25 13 1 0.09 0.17 -0.30 0.06 0.08 -0.17 -0.08 -0.13 0.25 14 1 0.29 0.18 0.10 0.18 0.08 0.05 -0.24 -0.14 -0.08 15 1 -0.04 0.00 0.00 0.00 -0.03 -0.40 -0.00 -0.01 -0.28 16 1 0.01 0.00 0.00 0.00 -0.41 -0.06 -0.00 -0.29 -0.04 17 1 0.09 -0.17 0.30 -0.06 0.08 -0.17 0.08 -0.13 0.25 18 1 0.29 -0.18 -0.10 -0.18 0.08 0.05 0.24 -0.14 -0.08 37 38 39 B2 A2 B2 Frequencies -- 3026.1874 3030.4967 3031.9599 Red. masses -- 1.0718 1.0635 1.0601 Frc consts -- 5.7829 5.7547 5.7417 IR Inten -- 36.9723 0.0000 2.7411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.02 -0.02 0.02 0.02 -0.01 0.01 2 6 0.00 0.00 0.04 -0.00 -0.00 -0.00 0.00 0.02 0.03 3 6 0.01 0.01 -0.02 0.02 0.02 -0.02 -0.02 -0.01 0.01 4 6 -0.01 0.01 0.02 -0.02 0.02 0.02 0.02 -0.01 -0.01 5 6 0.00 0.00 -0.04 0.00 0.00 -0.00 0.00 0.02 -0.03 6 6 0.01 0.01 0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.01 7 1 -0.06 -0.02 0.04 0.19 0.08 -0.12 0.21 0.09 -0.13 8 1 -0.02 -0.11 -0.33 0.02 0.14 0.42 0.01 0.08 0.23 9 1 -0.00 0.09 0.47 0.00 0.00 0.00 0.00 0.08 0.37 10 1 0.00 -0.09 -0.02 -0.00 -0.00 -0.00 0.00 -0.32 -0.05 11 1 0.02 -0.11 -0.33 0.02 -0.14 -0.42 -0.01 0.08 0.23 12 1 0.06 -0.02 0.04 0.19 -0.08 0.12 -0.21 0.09 -0.13 13 1 -0.06 -0.02 -0.04 -0.19 -0.08 -0.12 0.21 0.09 0.13 14 1 -0.02 -0.11 0.33 -0.02 -0.14 0.42 0.01 0.08 -0.23 15 1 0.00 -0.09 0.02 0.00 0.00 -0.00 0.00 -0.32 0.05 16 1 -0.00 0.09 -0.47 -0.00 -0.00 0.00 0.00 0.08 -0.37 17 1 0.06 -0.02 -0.04 -0.19 0.08 0.12 -0.21 0.09 0.13 18 1 0.02 -0.11 0.33 -0.02 0.14 -0.42 -0.01 0.08 -0.23 40 41 42 A1 B1 A1 Frequencies -- 3040.7848 3045.0127 3045.6389 Red. masses -- 1.0602 1.0625 1.0713 Frc consts -- 5.7759 5.8044 5.8552 IR Inten -- 45.7306 75.9000 6.0166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.02 2 6 -0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.03 3 6 0.01 0.01 -0.00 -0.02 -0.02 0.02 0.01 0.02 -0.02 4 6 0.01 -0.01 -0.00 -0.02 0.02 0.02 0.01 -0.02 -0.02 5 6 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.01 0.03 6 6 -0.01 -0.01 -0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 7 1 0.16 0.07 -0.10 0.21 0.09 -0.14 0.13 0.05 -0.09 8 1 0.00 0.04 0.11 0.02 0.13 0.40 0.02 0.13 0.37 9 1 0.00 0.10 0.45 0.00 0.00 0.00 -0.00 -0.07 -0.37 10 1 0.00 -0.43 -0.06 -0.01 -0.00 -0.00 -0.00 -0.03 0.00 11 1 -0.00 0.04 0.11 0.02 -0.13 -0.40 -0.02 0.13 0.37 12 1 -0.16 0.07 -0.10 0.21 -0.09 0.14 -0.13 0.05 -0.09 13 1 -0.16 -0.07 -0.10 0.21 0.09 0.14 -0.13 -0.05 -0.09 14 1 -0.00 -0.04 0.11 0.02 0.13 -0.40 -0.02 -0.13 0.37 15 1 -0.00 0.43 -0.06 -0.01 -0.00 0.00 0.00 0.03 0.00 16 1 -0.00 -0.10 0.45 0.00 0.00 -0.00 0.00 0.07 -0.37 17 1 0.16 -0.07 -0.10 0.21 -0.09 -0.14 0.13 -0.05 -0.09 18 1 0.00 -0.04 0.11 0.02 -0.13 0.40 0.02 -0.13 0.37 43 44 45 A2 B2 B2 Frequencies -- 3062.2682 3063.3132 3074.6479 Red. masses -- 1.1022 1.0927 1.1043 Frc consts -- 6.0898 6.0415 6.1505 IR Inten -- 0.0000 65.3972 58.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.03 -0.01 -0.03 -0.01 -0.00 0.02 2 6 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.05 0.03 3 6 0.03 0.01 0.04 -0.03 -0.01 -0.03 0.01 -0.00 0.02 4 6 -0.03 0.01 -0.04 0.03 -0.01 0.03 -0.01 -0.00 -0.02 5 6 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 -0.05 -0.03 6 6 -0.03 -0.01 0.04 -0.03 -0.01 0.03 0.01 -0.00 -0.02 7 1 0.36 0.15 -0.21 0.32 0.13 -0.19 -0.11 -0.04 0.06 8 1 -0.02 -0.08 -0.22 -0.02 -0.05 -0.14 0.02 0.07 0.19 9 1 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.00 0.06 0.35 10 1 -0.00 0.00 0.00 0.00 0.37 0.04 0.00 0.50 0.05 11 1 -0.02 0.08 0.22 0.02 -0.05 -0.14 -0.02 0.07 0.19 12 1 0.36 -0.15 0.21 -0.32 0.13 -0.19 0.11 -0.04 0.06 13 1 -0.36 -0.15 -0.21 0.32 0.13 0.19 -0.11 -0.04 -0.06 14 1 0.02 0.08 -0.22 -0.02 -0.05 0.14 0.02 0.07 -0.19 15 1 0.00 -0.00 0.00 0.00 0.37 -0.04 0.00 0.50 -0.05 16 1 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.00 0.06 -0.35 17 1 -0.36 0.15 0.21 -0.32 0.13 0.19 0.11 -0.04 -0.06 18 1 0.02 -0.08 0.22 0.02 -0.05 0.14 -0.02 0.07 -0.19 46 47 48 A1 B1 A1 Frequencies -- 3076.1573 3085.4166 3094.1593 Red. masses -- 1.0942 1.1030 1.1042 Frc consts -- 6.1002 6.1867 6.2283 IR Inten -- 1.1918 60.0653 141.9544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 0.00 0.04 0.02 -0.00 -0.04 2 6 0.00 0.05 -0.02 -0.00 -0.00 -0.00 -0.00 0.02 -0.03 3 6 0.02 0.01 0.01 -0.03 -0.00 -0.04 -0.02 -0.00 -0.04 4 6 0.02 -0.01 0.01 -0.03 0.00 -0.04 -0.02 0.00 -0.04 5 6 -0.00 -0.05 -0.02 -0.00 -0.00 0.00 0.00 -0.02 -0.03 6 6 -0.02 -0.01 0.01 -0.03 -0.00 0.04 0.02 0.00 -0.04 7 1 0.22 0.09 -0.13 0.34 0.14 -0.20 -0.26 -0.11 0.16 8 1 -0.00 0.01 0.03 -0.02 -0.09 -0.25 0.03 0.10 0.27 9 1 0.00 0.04 0.24 -0.00 -0.00 -0.00 -0.00 0.05 0.29 10 1 0.00 0.53 0.06 -0.00 0.00 0.00 -0.00 0.16 0.02 11 1 0.00 0.01 0.03 -0.02 0.09 0.25 -0.03 0.10 0.27 12 1 -0.22 0.09 -0.13 0.34 -0.14 0.20 0.26 -0.11 0.16 13 1 -0.22 -0.09 -0.13 0.34 0.14 0.20 0.26 0.11 0.16 14 1 0.00 -0.01 0.03 -0.02 -0.09 0.25 -0.03 -0.10 0.27 15 1 -0.00 -0.53 0.06 -0.00 0.00 -0.00 0.00 -0.16 0.02 16 1 -0.00 -0.04 0.24 -0.00 -0.00 0.00 0.00 -0.05 0.29 17 1 0.22 -0.09 -0.13 0.34 -0.14 -0.20 -0.26 0.11 0.16 18 1 -0.00 -0.01 0.03 -0.02 0.09 -0.25 0.03 -0.10 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 420.220919 433.576745 726.964056 X 1.000000 0.000000 0.000000 Y -0.000000 1.000000 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.20612 0.19977 0.11914 Rotational constants (GHZ): 4.29474 4.16245 2.48257 1 imaginary frequencies ignored. Zero-point vibrational energy 448885.0 (Joules/Mol) 107.28608 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 307.80 423.34 638.82 668.12 806.72 (Kelvin) 1123.60 1124.70 1155.80 1248.41 1254.73 1288.08 1395.76 1463.99 1495.01 1539.66 1599.82 1627.76 1690.94 1704.34 1828.36 1843.66 1892.54 1905.45 1955.26 1983.24 1999.00 2006.80 2013.43 2024.79 2177.57 2180.24 2193.04 2206.28 2209.82 2231.36 4354.01 4360.21 4362.31 4375.01 4381.09 4382.00 4405.92 4407.42 4423.73 4425.90 4439.23 4451.81 Zero-point correction= 0.170971 (Hartree/Particle) Thermal correction to Energy= 0.176232 Thermal correction to Enthalpy= 0.177176 Thermal correction to Gibbs Free Energy= 0.143109 Sum of electronic and zero-point Energies= -235.697810 Sum of electronic and thermal Energies= -235.692550 Sum of electronic and thermal Enthalpies= -235.691606 Sum of electronic and thermal Free Energies= -235.725673 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.587 20.928 71.700 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 25.008 Vibrational 108.810 14.966 7.491 Vibration 1 0.644 1.820 2.010 Vibration 2 0.689 1.684 1.449 Vibration 3 0.804 1.374 0.814 Vibration 4 0.822 1.329 0.754 Vibration 5 0.916 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.149502D-65 -65.825353 -151.568477 Total V=0 0.654475D+13 12.815893 29.509685 Vib (Bot) 0.757186D-78 -78.120798 -179.879784 Vib (Bot) 1 0.926942D+00 -0.032947 -0.075864 Vib (Bot) 2 0.648421D+00 -0.188143 -0.433215 Vib (Bot) 3 0.388102D+00 -0.411055 -0.946488 Vib (Bot) 4 0.364957D+00 -0.437759 -1.007976 Vib (Bot) 5 0.277003D+00 -0.557515 -1.283726 Vib (V=0) 0.331474D+01 0.520449 1.198378 Vib (V=0) 1 0.155320D+01 0.191226 0.440315 Vib (V=0) 2 0.131881D+01 0.120182 0.276730 Vib (V=0) 3 0.113295D+01 0.054210 0.124823 Vib (V=0) 4 0.111903D+01 0.048840 0.112459 Vib (V=0) 5 0.107160D+01 0.030034 0.069156 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.651394D+05 4.813844 11.084285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056440 0.000035062 0.000114590 2 6 0.000096495 0.000008531 -0.000065600 3 6 -0.000127317 0.000035062 0.000010333 4 6 -0.000010919 -0.000112665 -0.000068798 5 6 0.000011713 0.000116133 -0.000007963 6 6 0.000059958 -0.000112665 0.000035459 7 1 -0.000032040 0.000029760 -0.000047033 8 1 0.000005769 0.000024128 -0.000020176 9 1 -0.000018845 -0.000053847 0.000012811 10 1 -0.000012684 -0.000015534 0.000008623 11 1 0.000020884 0.000024128 0.000002057 12 1 0.000031950 0.000029760 0.000047094 13 1 0.000056576 -0.000001493 0.000030353 14 1 0.000028132 0.000014929 -0.000002871 15 1 -0.000013445 -0.000014568 0.000009140 16 1 -0.000045390 -0.000020157 0.000030858 17 1 -0.000007415 -0.000001493 -0.000063774 18 1 0.000013017 0.000014929 -0.000025104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127317 RMS 0.000048292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048897 RMS 0.000019305 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 --- -0.00065 0.00159 0.00726 0.01413 0.01922 Eigenvalues --- 0.03513 0.03570 0.03832 0.03995 0.04021 Eigenvalues --- 0.04129 0.04227 0.04398 0.05085 0.05188 Eigenvalues --- 0.06030 0.06547 0.07162 0.07332 0.07486 Eigenvalues --- 0.07578 0.07758 0.09433 0.09854 0.10453 Eigenvalues --- 0.10636 0.10818 0.20101 0.20524 0.21166 Eigenvalues --- 0.24221 0.24853 0.25446 0.26375 0.28772 Eigenvalues --- 0.29246 0.32463 0.32498 0.32726 0.32791 Eigenvalues --- 0.32848 0.33172 0.33412 0.33459 0.33569 Eigenvalues --- 0.33716 0.33758 0.34166 Eigenvalue 1 is -6.52D-04 should be greater than 0.000000 Eigenvector: D35 D18 D32 D17 D36 1 0.19132 0.19132 0.19033 0.19033 0.19033 D15 D33 D14 D34 D12 1 0.19033 0.18934 0.18934 0.18829 0.18829 Angle between quadratic step and forces= 43.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036843 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90586 -0.00001 0.00000 -0.00015 -0.00015 2.90572 R2 2.94536 0.00005 0.00000 0.00036 0.00036 2.94573 R3 2.07247 0.00003 0.00000 0.00007 0.00007 2.07254 R4 2.07495 0.00003 0.00000 0.00008 0.00008 2.07503 R5 2.90586 -0.00001 0.00000 -0.00015 -0.00015 2.90572 R6 2.07366 -0.00000 0.00000 0.00002 0.00002 2.07367 R7 2.07546 0.00005 0.00000 0.00016 0.00016 2.07562 R8 2.94536 0.00005 0.00000 0.00036 0.00036 2.94573 R9 2.07247 0.00003 0.00000 0.00007 0.00007 2.07254 R10 2.07495 0.00003 0.00000 0.00008 0.00008 2.07503 R11 2.90586 -0.00001 0.00000 -0.00015 -0.00015 2.90572 R12 2.07495 0.00003 0.00000 0.00008 0.00008 2.07503 R13 2.07247 0.00003 0.00000 0.00007 0.00007 2.07254 R14 2.90586 -0.00001 0.00000 -0.00015 -0.00015 2.90572 R15 2.07546 0.00005 0.00000 0.00016 0.00016 2.07562 R16 2.07366 -0.00000 0.00000 0.00002 0.00002 2.07367 R17 2.07247 0.00003 0.00000 0.00007 0.00007 2.07254 R18 2.07495 0.00003 0.00000 0.00008 0.00008 2.07503 A1 1.96469 0.00000 0.00000 -0.00005 -0.00005 1.96464 A2 1.91046 0.00004 0.00000 0.00064 0.00064 1.91110 A3 1.89389 0.00000 0.00000 0.00006 0.00006 1.89395 A4 1.92785 -0.00003 0.00000 -0.00027 -0.00027 1.92757 A5 1.91339 -0.00001 0.00000 -0.00024 -0.00024 1.91314 A6 1.84971 -0.00001 0.00000 -0.00013 -0.00013 1.84958 A7 1.94695 -0.00001 0.00000 -0.00020 -0.00020 1.94675 A8 1.91782 0.00000 0.00000 0.00006 0.00006 1.91788 A9 1.91393 0.00001 0.00000 0.00021 0.00021 1.91414 A10 1.91782 0.00000 0.00000 0.00006 0.00006 1.91788 A11 1.91393 0.00001 0.00000 0.00021 0.00021 1.91414 A12 1.85095 -0.00002 0.00000 -0.00033 -0.00033 1.85062 A13 1.96469 0.00000 0.00000 -0.00005 -0.00005 1.96464 A14 1.91046 0.00004 0.00000 0.00064 0.00064 1.91110 A15 1.89389 0.00000 0.00000 0.00006 0.00006 1.89395 A16 1.92785 -0.00003 0.00000 -0.00027 -0.00027 1.92757 A17 1.91339 -0.00001 0.00000 -0.00024 -0.00024 1.91314 A18 1.84971 -0.00001 0.00000 -0.00013 -0.00013 1.84958 A19 1.96469 0.00000 0.00000 -0.00005 -0.00005 1.96464 A20 1.91339 -0.00001 0.00000 -0.00024 -0.00024 1.91314 A21 1.92785 -0.00003 0.00000 -0.00027 -0.00027 1.92757 A22 1.89389 0.00000 0.00000 0.00006 0.00006 1.89395 A23 1.91046 0.00004 0.00000 0.00064 0.00064 1.91110 A24 1.84971 -0.00001 0.00000 -0.00013 -0.00013 1.84958 A25 1.94695 -0.00001 0.00000 -0.00020 -0.00020 1.94675 A26 1.91393 0.00001 0.00000 0.00021 0.00021 1.91414 A27 1.91782 0.00000 0.00000 0.00006 0.00006 1.91788 A28 1.91393 0.00001 0.00000 0.00021 0.00021 1.91414 A29 1.91782 0.00000 0.00000 0.00006 0.00006 1.91788 A30 1.85095 -0.00002 0.00000 -0.00033 -0.00033 1.85062 A31 1.96469 0.00000 0.00000 -0.00005 -0.00005 1.96464 A32 1.92785 -0.00003 0.00000 -0.00027 -0.00027 1.92757 A33 1.91339 -0.00001 0.00000 -0.00024 -0.00024 1.91314 A34 1.91046 0.00004 0.00000 0.00064 0.00064 1.91110 A35 1.89389 0.00000 0.00000 0.00006 0.00006 1.89395 A36 1.84971 -0.00001 0.00000 -0.00013 -0.00013 1.84958 D1 0.91345 0.00001 0.00000 0.00028 0.00028 0.91374 D2 3.04485 0.00001 0.00000 0.00026 0.00026 3.04510 D3 -1.21033 -0.00001 0.00000 0.00001 0.00001 -1.21033 D4 3.06458 0.00000 0.00000 0.00036 0.00036 3.06494 D5 -1.08722 -0.00000 0.00000 0.00034 0.00034 -1.08688 D6 0.94079 -0.00002 0.00000 0.00009 0.00009 0.94088 D7 -1.20748 0.00002 0.00000 0.00058 0.00058 -1.20689 D8 0.92392 0.00001 0.00000 0.00056 0.00056 0.92448 D9 2.95192 0.00000 0.00000 0.00031 0.00031 2.95223 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.14139 0.00003 0.00000 0.00059 0.00059 2.14198 D12 -2.10980 0.00000 0.00000 0.00013 0.00013 -2.10967 D13 -2.14139 -0.00003 0.00000 -0.00059 -0.00059 -2.14198 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03200 -0.00003 0.00000 -0.00046 -0.00046 2.03153 D16 2.10980 -0.00000 0.00000 -0.00013 -0.00013 2.10967 D17 -2.03200 0.00003 0.00000 0.00046 0.00046 -2.03153 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.91345 -0.00001 0.00000 -0.00028 -0.00028 -0.91374 D20 -3.06458 -0.00000 0.00000 -0.00036 -0.00036 -3.06494 D21 1.20748 -0.00002 0.00000 -0.00058 -0.00058 1.20689 D22 -3.04485 -0.00001 0.00000 -0.00026 -0.00026 -3.04510 D23 1.08722 0.00000 0.00000 -0.00034 -0.00034 1.08688 D24 -0.92392 -0.00001 0.00000 -0.00056 -0.00056 -0.92448 D25 1.21033 0.00001 0.00000 -0.00001 -0.00001 1.21033 D26 -0.94079 0.00002 0.00000 -0.00009 -0.00009 -0.94088 D27 -2.95192 -0.00000 0.00000 -0.00031 -0.00031 -2.95223 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.10980 -0.00000 0.00000 -0.00013 -0.00013 2.10967 D30 -2.14139 -0.00003 0.00000 -0.00059 -0.00059 -2.14198 D31 2.14139 0.00003 0.00000 0.00059 0.00059 2.14198 D32 -2.03200 0.00003 0.00000 0.00046 0.00046 -2.03153 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D34 -2.10980 0.00000 0.00000 0.00013 0.00013 -2.10967 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.03200 -0.00003 0.00000 -0.00046 -0.00046 2.03153 D37 0.91345 0.00001 0.00000 0.00028 0.00028 0.91374 D38 -1.21033 -0.00001 0.00000 0.00001 0.00001 -1.21033 D39 3.04485 0.00001 0.00000 0.00026 0.00026 3.04510 D40 -1.20748 0.00002 0.00000 0.00058 0.00058 -1.20689 D41 2.95192 0.00000 0.00000 0.00031 0.00031 2.95223 D42 0.92392 0.00001 0.00000 0.00056 0.00056 0.92448 D43 3.06458 0.00000 0.00000 0.00036 0.00036 3.06494 D44 0.94079 -0.00002 0.00000 0.00009 0.00009 0.94088 D45 -1.08722 -0.00000 0.00000 0.00034 0.00034 -1.08688 D46 -0.91345 -0.00001 0.00000 -0.00028 -0.00028 -0.91374 D47 -3.06458 -0.00000 0.00000 -0.00036 -0.00036 -3.06494 D48 1.20748 -0.00002 0.00000 -0.00058 -0.00058 1.20689 D49 1.21033 0.00001 0.00000 -0.00001 -0.00001 1.21033 D50 -0.94079 0.00002 0.00000 -0.00009 -0.00009 -0.94088 D51 -2.95192 -0.00000 0.00000 -0.00031 -0.00031 -2.95223 D52 -3.04485 -0.00001 0.00000 -0.00026 -0.00026 -3.04510 D53 1.08722 0.00000 0.00000 -0.00034 -0.00034 1.08688 D54 -0.92392 -0.00001 0.00000 -0.00056 -0.00056 -0.92448 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.315497D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5377 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5586 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,18) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0983 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5586 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0967 -DE/DX = 0.0 ! ! R10 R(3,14) 1.098 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5377 -DE/DX = 0.0 ! ! R12 R(4,11) 1.098 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0967 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5377 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0967 -DE/DX = 0.0 ! ! R18 R(6,8) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5687 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.4613 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.5121 -DE/DX = 0.0 ! ! A4 A(6,1,17) 110.4576 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.629 -DE/DX = 0.0 ! ! A6 A(17,1,18) 105.9807 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5522 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.8831 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.6602 -DE/DX = 0.0 ! ! A10 A(3,2,15) 109.8831 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.6602 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.0517 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5687 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.4613 -DE/DX = 0.0 ! ! A15 A(2,3,14) 108.5121 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.4576 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.629 -DE/DX = 0.0 ! ! A18 A(13,3,14) 105.9807 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5687 -DE/DX = 0.0 ! ! A20 A(3,4,11) 109.629 -DE/DX = 0.0 ! ! A21 A(3,4,12) 110.4576 -DE/DX = 0.0 ! ! A22 A(5,4,11) 108.5121 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.4613 -DE/DX = 0.0 ! ! A24 A(11,4,12) 105.9807 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.5522 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.6602 -DE/DX = 0.0 ! ! A27 A(4,5,10) 109.8831 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.6602 -DE/DX = 0.0 ! ! A29 A(6,5,10) 109.8831 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.0517 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.5687 -DE/DX = 0.0 ! ! A32 A(1,6,7) 110.4576 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.629 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.4613 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.5121 -DE/DX = 0.0 ! ! A36 A(7,6,8) 105.9807 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.337 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 174.4568 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -69.347 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 175.5872 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -62.2929 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 53.9032 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -69.1833 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) 52.9365 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 169.1327 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 122.6925 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -120.8827 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -122.6925 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) 0.0 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 116.4247 -DE/DX = 0.0 ! ! D16 D(18,1,6,5) 120.8827 -DE/DX = 0.0 ! ! D17 D(18,1,6,7) -116.4247 -DE/DX = 0.0 ! ! D18 D(18,1,6,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -52.337 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -175.5872 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 69.1833 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) -174.4568 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) 62.2929 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -52.9365 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) 69.347 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) -53.9032 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -169.1327 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 120.8827 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -122.6925 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 122.6925 -DE/DX = 0.0 ! ! D32 D(13,3,4,11) -116.4247 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -120.8827 -DE/DX = 0.0 ! ! D35 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 116.4247 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 52.337 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -69.347 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 174.4568 -DE/DX = 0.0 ! ! D40 D(11,4,5,6) -69.1833 -DE/DX = 0.0 ! ! D41 D(11,4,5,9) 169.1327 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 52.9365 -DE/DX = 0.0 ! ! D43 D(12,4,5,6) 175.5872 -DE/DX = 0.0 ! ! D44 D(12,4,5,9) 53.9032 -DE/DX = 0.0 ! ! D45 D(12,4,5,10) -62.2929 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -52.337 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -175.5872 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 69.1833 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 69.347 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -53.9032 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -169.1327 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) -174.4568 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 62.2929 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -52.9365 -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 0.107498D-01 0.273234D-01 0.911410D-01 x -0.643640D-02 -0.163597D-01 -0.545701D-01 y -0.741523D-02 -0.188476D-01 -0.628689D-01 z 0.437566D-02 0.111218D-01 0.370984D-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 0.603879D+02 0.894857D+01 0.995662D+01 aniso 0.698104D+01 0.103448D+01 0.115102D+01 xx 0.602137D+02 0.892274D+01 0.992789D+01 yx -0.293886D+01 -0.435494D+00 -0.484552D+00 yy 0.594665D+02 0.881203D+01 0.980470D+01 zx 0.160515D+01 0.237859D+00 0.264654D+00 zy 0.199792D+01 0.296061D+00 0.329413D+00 zz 0.614835D+02 0.911092D+01 0.101373D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03817506 0.01616723 -0.00664912 6 1.70604279 2.00976961 1.18804698 6 4.35456879 1.96442221 -0.00664912 6 5.54870828 -0.72801227 -0.00664912 6 3.80449043 -2.72161465 1.18804698 6 1.15596443 -2.67626726 -0.00664912 1 -0.07392211 -4.01414566 0.98963904 1 1.30010933 -3.37485045 -1.95513757 1 3.65505977 -2.38469233 3.23051840 1 4.64087550 -4.60741779 0.97767896 1 5.96976034 -1.30378253 -1.95513757 1 7.36594665 -0.71444008 0.98963904 1 5.58445532 3.30230061 0.98963904 1 4.21042389 2.66300540 -1.95513757 1 0.86965772 3.89557275 0.97767896 1 1.85547345 1.67284728 3.23051840 1 -1.85541343 0.00259503 0.98963904 1 -0.45922712 0.59193749 -1.95513757 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107498D-01 0.273234D-01 0.911410D-01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107498D-01 0.273234D-01 0.911410D-01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.603879D+02 0.894857D+01 0.995662D+01 aniso 0.698104D+01 0.103448D+01 0.115102D+01 xx 0.626204D+02 0.927939D+01 0.103247D+02 yx -0.102856D+00 -0.152417D-01 -0.169587D-01 yy 0.628067D+02 0.930699D+01 0.103554D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.557366D+02 0.825932D+01 0.918973D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H12\BESSELMAN\28-Jun-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H12 cyclohexane boat\\0,1\C,-0.0154589121,0.0140190098,-0.0076261 923\C,-0.0158213327,0.0052026928,1.5300654579\C,1.4141999719,0.0140190 102,2.0953395602\C,2.3033268427,-1.114423867,1.4908845766\C,1.54663112 38,-1.977797038,0.467863645\C,0.8736679587,-1.1144238674,-0.6120811759 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HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 5 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 28 09:28:33 2020.