Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113988/Gau-8613.inp" -scrdir="/scratch/webmo-13362/113988/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8614. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------------- C6H14 syn hexane ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 C 12 B12 1 A11 2 D10 0 H 13 B13 12 A12 1 D11 0 H 13 B14 12 A13 1 D12 0 H 13 B15 12 A14 1 D13 0 H 12 B16 1 A15 2 D14 0 H 12 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.54 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 -60. D6 60. D7 120. D8 -120. D9 0. D10 180. D11 180. D12 -60. D13 60. D14 -60. D15 60. D16 120. D17 -120. 18 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,12) 1.54 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(12,13) 1.54 estimate D2E/DX2 ! ! R15 R(12,17) 1.09 estimate D2E/DX2 ! ! R16 R(12,18) 1.09 estimate D2E/DX2 ! ! R17 R(13,14) 1.09 estimate D2E/DX2 ! ! R18 R(13,15) 1.09 estimate D2E/DX2 ! ! R19 R(13,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(1,12,13) 109.4712 estimate D2E/DX2 ! ! A26 A(1,12,17) 109.4712 estimate D2E/DX2 ! ! A27 A(1,12,18) 109.4712 estimate D2E/DX2 ! ! A28 A(13,12,17) 109.4712 estimate D2E/DX2 ! ! A29 A(13,12,18) 109.4712 estimate D2E/DX2 ! ! A30 A(17,12,18) 109.4712 estimate D2E/DX2 ! ! A31 A(12,13,14) 109.4712 estimate D2E/DX2 ! ! A32 A(12,13,15) 109.4712 estimate D2E/DX2 ! ! A33 A(12,13,16) 109.4712 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A35 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A36 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) 120.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) -120.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 120.0 estimate D2E/DX2 ! ! D5 D(19,1,2,10) -120.0 estimate D2E/DX2 ! ! D6 D(19,1,2,11) 0.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -120.0 estimate D2E/DX2 ! ! D8 D(20,1,2,10) 0.0 estimate D2E/DX2 ! ! D9 D(20,1,2,11) 120.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,12,17) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,12,18) 60.0 estimate D2E/DX2 ! ! D13 D(19,1,12,13) 60.0 estimate D2E/DX2 ! ! D14 D(19,1,12,17) 180.0 estimate D2E/DX2 ! ! D15 D(19,1,12,18) -60.0 estimate D2E/DX2 ! ! D16 D(20,1,12,13) -60.0 estimate D2E/DX2 ! ! D17 D(20,1,12,17) 60.0 estimate D2E/DX2 ! ! D18 D(20,1,12,18) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D22 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D23 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D24 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D25 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D26 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D27 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D30 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D31 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D32 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D33 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D34 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D35 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D36 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D37 D(1,12,13,14) 180.0 estimate D2E/DX2 ! ! D38 D(1,12,13,15) -60.0 estimate D2E/DX2 ! ! D39 D(1,12,13,16) 60.0 estimate D2E/DX2 ! ! D40 D(17,12,13,14) 60.0 estimate D2E/DX2 ! ! D41 D(17,12,13,15) 180.0 estimate D2E/DX2 ! ! D42 D(17,12,13,16) -60.0 estimate D2E/DX2 ! ! D43 D(18,12,13,14) -60.0 estimate D2E/DX2 ! ! D44 D(18,12,13,15) 60.0 estimate D2E/DX2 ! ! D45 D(18,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 1 0 2.479588 0.000000 3.956667 6 1 0 0.938095 0.889981 3.956667 7 1 0 0.938095 -0.889981 3.956667 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 6 0 1.451926 0.000000 -0.513333 13 6 0 1.451926 0.000000 -2.053333 14 1 0 2.479588 0.000000 -2.416667 15 1 0 0.938095 -0.889981 -2.416667 16 1 0 0.938095 0.889981 -2.416667 17 1 0 1.965757 0.889981 -0.150000 18 1 0 1.965757 -0.889981 -0.150000 19 1 0 -0.513831 -0.889981 -0.363333 20 1 0 -0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 H 4.669429 3.462461 2.163046 1.090000 0.000000 6 H 4.162607 2.740870 2.163046 1.090000 1.779963 7 H 4.162607 2.740870 2.163046 1.090000 1.779963 8 H 2.740870 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 H 2.163046 1.090000 2.163046 2.740870 3.737486 11 H 2.163046 1.090000 2.163046 2.740870 3.737486 12 C 1.540000 2.514809 2.566667 4.106667 4.586610 13 C 2.514809 3.875582 4.106667 5.646667 6.097228 14 H 3.462461 4.669429 4.586610 6.097228 6.373333 15 H 2.740870 4.162607 4.586610 6.097228 6.617223 16 H 2.740870 4.162607 4.586610 6.097228 6.617223 17 H 2.163046 2.740870 2.431207 3.881834 4.233297 18 H 2.163046 2.740870 2.431207 3.881834 4.233297 19 H 1.090000 2.163046 3.239837 4.506826 5.330574 20 H 1.090000 2.163046 3.239837 4.506826 5.330574 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 2.514809 3.080996 3.059760 2.488748 0.000000 11 H 3.080996 2.514809 2.488748 3.059760 1.779963 12 C 4.586610 4.586610 2.431207 2.431207 3.239837 13 C 6.097228 6.097228 3.881834 3.881834 4.506826 14 H 6.617223 6.617223 4.233297 4.233297 5.330574 15 H 6.617223 6.373333 4.233297 4.592283 4.892725 16 H 6.373333 6.617223 4.592283 4.233297 4.557465 17 H 4.233297 4.592283 2.560052 1.840000 3.219400 18 H 4.592283 4.233297 1.840000 2.560052 3.678695 19 H 4.892725 4.557465 3.219400 3.678695 2.882021 20 H 4.557465 4.892725 3.678695 3.219400 2.266667 11 12 13 14 15 11 H 0.000000 12 C 3.239837 0.000000 13 C 4.506826 1.540000 0.000000 14 H 5.330574 2.163046 1.090000 0.000000 15 H 4.557465 2.163046 1.090000 1.779963 0.000000 16 H 4.892725 2.163046 1.090000 1.779963 1.779963 17 H 3.678695 1.090000 2.163046 2.488748 3.059760 18 H 3.219400 1.090000 2.163046 2.488748 2.488748 19 H 2.266667 2.163046 2.740870 3.737486 2.514809 20 H 2.882021 2.163046 2.740870 3.737486 3.080996 16 17 18 19 20 16 H 0.000000 17 H 2.488748 0.000000 18 H 3.059760 1.779963 0.000000 19 H 3.080996 3.059760 2.488748 0.000000 20 H 2.514809 2.488748 3.059760 1.779963 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.987310 2 6 0 0.000000 -0.770000 0.987310 3 6 0 0.000000 -1.283333 -0.464616 4 6 0 0.000000 -2.823333 -0.464616 5 1 0 0.000000 -3.186667 -1.492278 6 1 0 0.889981 -3.186667 0.049215 7 1 0 -0.889981 -3.186667 0.049215 8 1 0 -0.889981 -0.920000 -0.978447 9 1 0 0.889981 -0.920000 -0.978447 10 1 0 0.889981 -1.133333 1.501141 11 1 0 -0.889981 -1.133333 1.501141 12 6 0 0.000000 1.283333 -0.464616 13 6 0 0.000000 2.823333 -0.464616 14 1 0 0.000000 3.186667 -1.492278 15 1 0 -0.889981 3.186667 0.049215 16 1 0 0.889981 3.186667 0.049215 17 1 0 0.889981 0.920000 -0.978447 18 1 0 -0.889981 0.920000 -0.978447 19 1 0 -0.889981 1.133333 1.501141 20 1 0 0.889981 1.133333 1.501141 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3159765 1.5567347 1.3798589 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.3316621284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 118 RedAO= T EigKep= 2.66D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (B2) (B2) (A2) (A1) (A1) (A1) (B1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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) = -237.059674215 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (B2) (A2) (B2) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16929 -10.16928 -10.16877 -10.16858 -10.16374 Alpha occ. eigenvalues -- -10.16374 -0.80657 -0.75366 -0.70064 -0.62287 Alpha occ. eigenvalues -- -0.60990 -0.54054 -0.48543 -0.43799 -0.42990 Alpha occ. eigenvalues -- -0.40985 -0.40254 -0.39679 -0.35564 -0.35292 Alpha occ. eigenvalues -- -0.35103 -0.32433 -0.30314 -0.30244 -0.29925 Alpha virt. eigenvalues -- 0.08149 0.11237 0.11414 0.11886 0.14734 Alpha virt. eigenvalues -- 0.16277 0.17133 0.17569 0.18061 0.19292 Alpha virt. eigenvalues -- 0.20399 0.20809 0.23407 0.23411 0.23879 Alpha virt. eigenvalues -- 0.26513 0.28254 0.29006 0.32968 0.49503 Alpha virt. eigenvalues -- 0.52340 0.53391 0.55493 0.55693 0.57073 Alpha virt. eigenvalues -- 0.60724 0.61056 0.62678 0.66750 0.70273 Alpha virt. eigenvalues -- 0.70412 0.75382 0.75994 0.77143 0.82080 Alpha virt. eigenvalues -- 0.85857 0.86149 0.88379 0.90570 0.91158 Alpha virt. eigenvalues -- 0.91397 0.93509 0.94912 0.95408 0.96536 Alpha virt. eigenvalues -- 0.97185 0.98253 0.98860 1.00025 1.01050 Alpha virt. eigenvalues -- 1.11519 1.14346 1.38981 1.40713 1.41342 Alpha virt. eigenvalues -- 1.48748 1.51570 1.51889 1.53431 1.68479 Alpha virt. eigenvalues -- 1.81625 1.84957 1.85588 1.87386 1.95997 Alpha virt. eigenvalues -- 1.96528 1.97569 2.00816 2.03338 2.03877 Alpha virt. eigenvalues -- 2.13083 2.15041 2.17500 2.17840 2.25845 Alpha virt. eigenvalues -- 2.28721 2.31736 2.33296 2.36575 2.38833 Alpha virt. eigenvalues -- 2.42648 2.51326 2.55040 2.58998 2.71024 Alpha virt. eigenvalues -- 2.73169 2.84139 4.13785 4.23237 4.26879 Alpha virt. eigenvalues -- 4.36986 4.46326 4.66515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.019169 0.342601 -0.052816 0.006050 -0.000221 -0.000036 2 C 0.342601 5.019169 0.406096 -0.052524 0.005025 -0.005176 3 C -0.052816 0.406096 4.958405 0.358928 -0.030426 -0.033870 4 C 0.006050 -0.052524 0.358928 5.089846 0.369985 0.376751 5 H -0.000221 0.005025 -0.030426 0.369985 0.584424 -0.030133 6 H -0.000036 -0.005176 -0.033870 0.376751 -0.030133 0.578679 7 H -0.000036 -0.005176 -0.033870 0.376751 -0.030133 -0.030831 8 H -0.004605 -0.039661 0.386534 -0.039044 -0.002523 0.005217 9 H -0.004605 -0.039661 0.386534 -0.039044 -0.002523 -0.004512 10 H -0.034113 0.376419 -0.039050 -0.003327 -0.000009 0.005529 11 H -0.034113 0.376419 -0.039050 -0.003327 -0.000009 -0.000459 12 C 0.406096 -0.052816 -0.018452 0.001284 0.000039 0.000016 13 C -0.052524 0.006050 0.001284 -0.000049 0.000000 0.000001 14 H 0.005025 -0.000221 0.000039 0.000000 0.000000 0.000000 15 H -0.005176 -0.000036 0.000016 0.000001 0.000000 0.000000 16 H -0.005176 -0.000036 0.000016 0.000001 0.000000 0.000000 17 H -0.039661 -0.004605 -0.004085 0.000269 0.000016 0.000002 18 H -0.039661 -0.004605 -0.004085 0.000269 0.000016 -0.000015 19 H 0.376419 -0.034113 0.002574 -0.000116 0.000004 0.000001 20 H 0.376419 -0.034113 0.002574 -0.000116 0.000004 -0.000016 7 8 9 10 11 12 1 C -0.000036 -0.004605 -0.004605 -0.034113 -0.034113 0.406096 2 C -0.005176 -0.039661 -0.039661 0.376419 0.376419 -0.052816 3 C -0.033870 0.386534 0.386534 -0.039050 -0.039050 -0.018452 4 C 0.376751 -0.039044 -0.039044 -0.003327 -0.003327 0.001284 5 H -0.030133 -0.002523 -0.002523 -0.000009 -0.000009 0.000039 6 H -0.030831 0.005217 -0.004512 0.005529 -0.000459 0.000016 7 H 0.578679 -0.004512 0.005217 -0.000459 0.005529 0.000016 8 H -0.004512 0.606867 -0.040211 0.005828 -0.005713 -0.004085 9 H 0.005217 -0.040211 0.606867 -0.005713 0.005828 -0.004085 10 H -0.000459 0.005828 -0.005713 0.604505 -0.035595 0.002574 11 H 0.005529 -0.005713 0.005828 -0.035595 0.604505 0.002574 12 C 0.000016 -0.004085 -0.004085 0.002574 0.002574 4.958405 13 C 0.000001 0.000269 0.000269 -0.000116 -0.000116 0.358928 14 H 0.000000 0.000016 0.000016 0.000004 0.000004 -0.030426 15 H 0.000000 0.000002 -0.000015 0.000001 -0.000016 -0.033870 16 H 0.000000 -0.000015 0.000002 -0.000016 0.000001 -0.033870 17 H -0.000015 -0.000346 -0.001080 0.000609 -0.000172 0.386534 18 H 0.000002 -0.001080 -0.000346 -0.000172 0.000609 0.386534 19 H -0.000016 0.000609 -0.000172 0.004286 -0.011938 -0.039050 20 H 0.000001 -0.000172 0.000609 -0.011938 0.004286 -0.039050 13 14 15 16 17 18 1 C -0.052524 0.005025 -0.005176 -0.005176 -0.039661 -0.039661 2 C 0.006050 -0.000221 -0.000036 -0.000036 -0.004605 -0.004605 3 C 0.001284 0.000039 0.000016 0.000016 -0.004085 -0.004085 4 C -0.000049 0.000000 0.000001 0.000001 0.000269 0.000269 5 H 0.000000 0.000000 0.000000 0.000000 0.000016 0.000016 6 H 0.000001 0.000000 0.000000 0.000000 0.000002 -0.000015 7 H 0.000001 0.000000 0.000000 0.000000 -0.000015 0.000002 8 H 0.000269 0.000016 0.000002 -0.000015 -0.000346 -0.001080 9 H 0.000269 0.000016 -0.000015 0.000002 -0.001080 -0.000346 10 H -0.000116 0.000004 0.000001 -0.000016 0.000609 -0.000172 11 H -0.000116 0.000004 -0.000016 0.000001 -0.000172 0.000609 12 C 0.358928 -0.030426 -0.033870 -0.033870 0.386534 0.386534 13 C 5.089846 0.369985 0.376751 0.376751 -0.039044 -0.039044 14 H 0.369985 0.584424 -0.030133 -0.030133 -0.002523 -0.002523 15 H 0.376751 -0.030133 0.578679 -0.030831 0.005217 -0.004512 16 H 0.376751 -0.030133 -0.030831 0.578679 -0.004512 0.005217 17 H -0.039044 -0.002523 0.005217 -0.004512 0.606867 -0.040211 18 H -0.039044 -0.002523 -0.004512 0.005217 -0.040211 0.606867 19 H -0.003327 -0.000009 0.005529 -0.000459 0.005828 -0.005713 20 H -0.003327 -0.000009 -0.000459 0.005529 -0.005713 0.005828 19 20 1 C 0.376419 0.376419 2 C -0.034113 -0.034113 3 C 0.002574 0.002574 4 C -0.000116 -0.000116 5 H 0.000004 0.000004 6 H 0.000001 -0.000016 7 H -0.000016 0.000001 8 H 0.000609 -0.000172 9 H -0.000172 0.000609 10 H 0.004286 -0.011938 11 H -0.011938 0.004286 12 C -0.039050 -0.039050 13 C -0.003327 -0.003327 14 H -0.000009 -0.000009 15 H 0.005529 -0.000459 16 H -0.000459 0.005529 17 H 0.005828 -0.005713 18 H -0.005713 0.005828 19 H 0.604505 -0.035595 20 H -0.035595 0.604505 Mulliken charges: 1 1 C -0.259036 2 C -0.259036 3 C -0.247296 4 C -0.442588 5 H 0.136462 6 H 0.138852 7 H 0.138852 8 H 0.136624 9 H 0.136624 10 H 0.130753 11 H 0.130753 12 C -0.247296 13 C -0.442588 14 H 0.136462 15 H 0.138852 16 H 0.138852 17 H 0.136624 18 H 0.136624 19 H 0.130753 20 H 0.130753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002470 2 C 0.002470 3 C 0.025952 4 C -0.028422 12 C 0.025952 13 C -0.028422 Electronic spatial extent (au): = 935.3089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0209 Tot= 0.0209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0700 YY= -44.4204 ZZ= -41.5382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9396 YY= -2.4109 ZZ= 0.4713 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5820 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0318 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3110 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.6510 YYYY= -1055.2754 ZZZZ= -210.0498 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -176.7758 XXZZ= -46.8741 YYZZ= -200.7430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.533316621284D+02 E-N=-1.053849903694D+03 KE= 2.348785330378D+02 Symmetry A1 KE= 1.121873398958D+02 Symmetry A2 KE= 6.275424476475D+00 Symmetry B1 KE= 5.560638893938D+00 Symmetry B2 KE= 1.108551297715D+02 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 0.012432231 0.000000000 0.008024466 2 6 0.012432231 0.000000000 -0.008024466 3 6 -0.017989476 0.000000000 0.034613278 4 6 0.006138051 0.000000000 -0.013893068 5 1 0.002058036 0.000000000 0.006333401 6 1 -0.001287839 0.001861810 0.005108179 7 1 -0.001287839 -0.001861810 0.005108179 8 1 0.003418556 0.001160240 0.003768174 9 1 0.003418556 -0.001160240 0.003768174 10 1 -0.003450138 0.000518504 0.006078545 11 1 -0.003450138 -0.000518504 0.006078545 12 6 -0.017989476 0.000000000 -0.034613278 13 6 0.006138051 0.000000000 0.013893068 14 1 0.002058036 0.000000000 -0.006333401 15 1 -0.001287839 -0.001861810 -0.005108179 16 1 -0.001287839 0.001861810 -0.005108179 17 1 0.003418556 -0.001160240 -0.003768174 18 1 0.003418556 0.001160240 -0.003768174 19 1 -0.003450138 -0.000518504 -0.006078545 20 1 -0.003450138 0.000518504 -0.006078545 ------------------------------------------------------------------- Cartesian Forces: Max 0.034613278 RMS 0.008623293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084551566 RMS 0.015457157 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03840 0.03840 0.03840 0.03840 0.04896 Eigenvalues --- 0.04896 0.04896 0.04896 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.07655 0.07655 0.07655 Eigenvalues --- 0.07655 0.11701 0.11701 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.21948 0.21948 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-8.28034742D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.24747706 RMS(Int)= 0.00989290 Iteration 2 RMS(Cart)= 0.03092749 RMS(Int)= 0.00066236 Iteration 3 RMS(Cart)= 0.00065540 RMS(Int)= 0.00063109 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00063109 ClnCor: largest displacement from symmetrization is 8.92D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.04894 0.00000 0.08093 0.08093 2.99111 R2 2.91018 0.00972 0.00000 0.01607 0.01607 2.92625 R3 2.05980 0.00408 0.00000 0.00576 0.00576 2.06556 R4 2.05980 0.00408 0.00000 0.00576 0.00576 2.06556 R5 2.91018 0.00972 0.00000 0.01607 0.01607 2.92625 R6 2.05980 0.00408 0.00000 0.00576 0.00576 2.06556 R7 2.05980 0.00408 0.00000 0.00576 0.00576 2.06556 R8 2.91018 0.00266 0.00000 0.00439 0.00439 2.91457 R9 2.05980 -0.00059 0.00000 -0.00084 -0.00084 2.05897 R10 2.05980 -0.00059 0.00000 -0.00084 -0.00084 2.05897 R11 2.05980 0.00405 0.00000 0.00572 0.00572 2.06552 R12 2.05980 0.00383 0.00000 0.00541 0.00541 2.06521 R13 2.05980 0.00383 0.00000 0.00541 0.00541 2.06521 R14 2.91018 0.00266 0.00000 0.00439 0.00439 2.91457 R15 2.05980 -0.00059 0.00000 -0.00084 -0.00084 2.05897 R16 2.05980 -0.00059 0.00000 -0.00084 -0.00084 2.05897 R17 2.05980 0.00405 0.00000 0.00572 0.00572 2.06552 R18 2.05980 0.00383 0.00000 0.00541 0.00541 2.06521 R19 2.05980 0.00383 0.00000 0.00541 0.00541 2.06521 A1 1.91063 0.08455 0.00000 0.17932 0.17943 2.09006 A2 1.91063 -0.02213 0.00000 -0.03651 -0.03649 1.87414 A3 1.91063 -0.02213 0.00000 -0.03651 -0.03649 1.87414 A4 1.91063 -0.02546 0.00000 -0.04921 -0.05046 1.86017 A5 1.91063 -0.02546 0.00000 -0.04921 -0.05046 1.86017 A6 1.91063 0.01063 0.00000 -0.00789 -0.01125 1.89938 A7 1.91063 0.08455 0.00000 0.17932 0.17943 2.09006 A8 1.91063 -0.02213 0.00000 -0.03651 -0.03649 1.87414 A9 1.91063 -0.02213 0.00000 -0.03651 -0.03649 1.87414 A10 1.91063 -0.02546 0.00000 -0.04921 -0.05046 1.86017 A11 1.91063 -0.02546 0.00000 -0.04921 -0.05046 1.86017 A12 1.91063 0.01063 0.00000 -0.00789 -0.01125 1.89938 A13 1.91063 0.00503 0.00000 0.01103 0.01106 1.92169 A14 1.91063 0.00153 0.00000 0.00868 0.00873 1.91936 A15 1.91063 0.00153 0.00000 0.00868 0.00873 1.91936 A16 1.91063 -0.00412 0.00000 -0.01290 -0.01301 1.89763 A17 1.91063 -0.00412 0.00000 -0.01290 -0.01301 1.89763 A18 1.91063 0.00015 0.00000 -0.00259 -0.00280 1.90783 A19 1.91063 0.00611 0.00000 0.01563 0.01554 1.92618 A20 1.91063 0.00385 0.00000 0.00950 0.00943 1.92007 A21 1.91063 0.00385 0.00000 0.00950 0.00943 1.92007 A22 1.91063 -0.00477 0.00000 -0.01165 -0.01174 1.89889 A23 1.91063 -0.00477 0.00000 -0.01165 -0.01174 1.89889 A24 1.91063 -0.00427 0.00000 -0.01132 -0.01135 1.89928 A25 1.91063 0.00503 0.00000 0.01103 0.01106 1.92169 A26 1.91063 0.00153 0.00000 0.00868 0.00873 1.91936 A27 1.91063 0.00153 0.00000 0.00868 0.00873 1.91936 A28 1.91063 -0.00412 0.00000 -0.01290 -0.01301 1.89763 A29 1.91063 -0.00412 0.00000 -0.01290 -0.01301 1.89763 A30 1.91063 0.00015 0.00000 -0.00259 -0.00280 1.90783 A31 1.91063 0.00611 0.00000 0.01563 0.01554 1.92618 A32 1.91063 0.00385 0.00000 0.00950 0.00943 1.92007 A33 1.91063 0.00385 0.00000 0.00950 0.00943 1.92007 A34 1.91063 -0.00477 0.00000 -0.01165 -0.01174 1.89889 A35 1.91063 -0.00477 0.00000 -0.01165 -0.01174 1.89889 A36 1.91063 -0.00427 0.00000 -0.01132 -0.01135 1.89928 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09440 0.00705 0.00000 0.02719 0.02713 2.12153 D3 -2.09440 -0.00705 0.00000 -0.02719 -0.02713 -2.12153 D4 2.09440 0.00705 0.00000 0.02719 0.02713 2.12153 D5 -2.09440 0.01409 0.00000 0.05438 0.05427 -2.04013 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09440 -0.00705 0.00000 -0.02719 -0.02713 -2.12153 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 -0.01409 0.00000 -0.05438 -0.05427 2.04013 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 -0.00103 0.00000 -0.00373 -0.00372 -1.05092 D12 1.04720 0.00103 0.00000 0.00373 0.00372 1.05092 D13 1.04720 -0.00908 0.00000 -0.03497 -0.03402 1.01317 D14 -3.14159 -0.01011 0.00000 -0.03870 -0.03774 3.10385 D15 -1.04720 -0.00805 0.00000 -0.03124 -0.03031 -1.07750 D16 -1.04720 0.00908 0.00000 0.03497 0.03402 -1.01317 D17 1.04720 0.00805 0.00000 0.03124 0.03031 1.07750 D18 3.14159 0.01011 0.00000 0.03870 0.03774 -3.10385 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04720 -0.00103 0.00000 -0.00373 -0.00372 -1.05092 D21 1.04720 0.00103 0.00000 0.00373 0.00372 1.05092 D22 1.04720 -0.00908 0.00000 -0.03497 -0.03402 1.01317 D23 3.14159 -0.01011 0.00000 -0.03870 -0.03774 3.10385 D24 -1.04720 -0.00805 0.00000 -0.03124 -0.03031 -1.07750 D25 -1.04720 0.00908 0.00000 0.03497 0.03402 -1.01317 D26 1.04720 0.00805 0.00000 0.03124 0.03031 1.07750 D27 3.14159 0.01011 0.00000 0.03870 0.03774 -3.10385 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00026 0.00000 0.00111 0.00113 -1.04607 D30 1.04720 -0.00026 0.00000 -0.00111 -0.00113 1.04607 D31 1.04720 -0.00243 0.00000 -0.00949 -0.00941 1.03778 D32 3.14159 -0.00218 0.00000 -0.00838 -0.00829 3.13331 D33 -1.04720 -0.00269 0.00000 -0.01060 -0.01054 -1.05774 D34 -1.04720 0.00243 0.00000 0.00949 0.00941 -1.03778 D35 1.04720 0.00269 0.00000 0.01060 0.01054 1.05774 D36 3.14159 0.00218 0.00000 0.00838 0.00829 -3.13331 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04720 0.00026 0.00000 0.00111 0.00113 -1.04607 D39 1.04720 -0.00026 0.00000 -0.00111 -0.00113 1.04607 D40 1.04720 -0.00243 0.00000 -0.00949 -0.00941 1.03778 D41 3.14159 -0.00218 0.00000 -0.00838 -0.00829 3.13331 D42 -1.04720 -0.00269 0.00000 -0.01060 -0.01054 -1.05774 D43 -1.04720 0.00243 0.00000 0.00949 0.00941 -1.03778 D44 1.04720 0.00269 0.00000 0.01060 0.01054 1.05774 D45 3.14159 0.00218 0.00000 0.00838 0.00829 -3.13331 Item Value Threshold Converged? Maximum Force 0.084552 0.000450 NO RMS Force 0.015457 0.000300 NO Maximum Displacement 0.832143 0.001800 NO RMS Displacement 0.271448 0.001200 NO Predicted change in Energy=-3.970566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192045 0.000000 -0.021413 2 6 0 0.192045 0.000000 1.561413 3 6 0 1.536433 0.000000 2.329847 4 6 0 1.277981 0.000000 3.850363 5 1 0 2.224489 0.000000 4.397018 6 1 0 0.708143 0.888723 4.132859 7 1 0 0.708143 -0.888723 4.132859 8 1 0 2.111967 -0.888738 2.072861 9 1 0 2.111967 0.888738 2.072861 10 1 0 -0.353843 0.888904 1.887918 11 1 0 -0.353843 -0.888904 1.887918 12 6 0 1.536433 0.000000 -0.789847 13 6 0 1.277981 0.000000 -2.310363 14 1 0 2.224489 0.000000 -2.857018 15 1 0 0.708143 -0.888723 -2.592859 16 1 0 0.708143 0.888723 -2.592859 17 1 0 2.111967 0.888738 -0.532861 18 1 0 2.111967 -0.888738 -0.532861 19 1 0 -0.353843 -0.888904 -0.347918 20 1 0 -0.353843 0.888904 -0.347918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582826 0.000000 3 C 2.708469 1.548506 0.000000 4 C 4.021182 2.533485 1.542325 0.000000 5 H 4.863472 3.488765 2.178673 1.093028 0.000000 6 H 4.279504 2.769209 2.174108 1.092862 1.777333 7 H 4.279504 2.769209 2.174108 1.092862 1.777333 8 H 2.976900 2.176587 1.089558 2.155203 2.490828 9 H 2.976900 2.176587 1.089558 2.155203 2.490828 10 H 2.175704 1.093046 2.135087 2.702626 3.705878 11 H 2.175704 1.093046 2.135087 2.702626 3.705878 12 C 1.548506 2.708469 3.119694 4.647402 5.232302 13 C 2.533485 4.021182 4.647402 6.160725 6.773834 14 H 3.488765 4.863472 5.232302 6.773834 7.254036 15 H 2.769209 4.279504 5.070397 6.529138 7.207462 16 H 2.769209 4.279504 5.070397 6.529138 7.207462 17 H 2.176587 2.976900 3.052243 4.549509 5.010611 18 H 2.176587 2.976900 3.052243 4.549509 5.010611 19 H 1.093046 2.175704 3.396133 4.591140 5.472876 20 H 1.093046 2.175704 3.396133 4.591140 5.472876 6 7 8 9 10 6 H 0.000000 7 H 1.777445 0.000000 8 H 3.061647 2.492852 0.000000 9 H 2.492852 3.061647 1.777476 0.000000 10 H 2.483460 3.054100 3.045395 2.472736 0.000000 11 H 3.054100 2.483460 2.472736 3.045395 1.777807 12 C 5.070397 5.070397 3.052243 3.052243 3.396133 13 C 6.529138 6.529138 4.549509 4.549509 4.591140 14 H 7.207462 7.207462 5.010611 5.010611 5.472876 15 H 6.956621 6.725717 4.872336 5.186427 4.936105 16 H 6.725717 6.956621 5.186427 4.872336 4.604908 17 H 4.872336 5.186427 3.154236 2.605721 3.455487 18 H 5.186427 4.872336 2.605721 3.154236 3.885923 19 H 4.936105 4.604908 3.455487 3.885923 2.856495 20 H 4.604908 4.936105 3.885923 3.455487 2.235837 11 12 13 14 15 11 H 0.000000 12 C 3.396133 0.000000 13 C 4.591140 1.542325 0.000000 14 H 5.472876 2.178673 1.093028 0.000000 15 H 4.604908 2.174108 1.092862 1.777333 0.000000 16 H 4.936105 2.174108 1.092862 1.777333 1.777445 17 H 3.885923 1.089558 2.155203 2.490828 3.061647 18 H 3.455487 1.089558 2.155203 2.490828 2.492852 19 H 2.235837 2.135087 2.702626 3.705878 2.483460 20 H 2.856495 2.135087 2.702626 3.705878 3.054100 16 17 18 19 20 16 H 0.000000 17 H 2.492852 0.000000 18 H 3.061647 1.777476 0.000000 19 H 3.054100 3.045395 2.472736 0.000000 20 H 2.483460 2.472736 3.045395 1.777807 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.791413 0.815786 2 6 0 0.000000 -0.791413 0.815786 3 6 0 0.000000 -1.559847 -0.528602 4 6 0 0.000000 -3.080363 -0.270150 5 1 0 0.000000 -3.627018 -1.216658 6 1 0 0.888723 -3.362859 0.299688 7 1 0 -0.888723 -3.362859 0.299688 8 1 0 -0.888738 -1.302861 -1.104135 9 1 0 0.888738 -1.302861 -1.104135 10 1 0 0.888904 -1.117918 1.361674 11 1 0 -0.888904 -1.117918 1.361674 12 6 0 0.000000 1.559847 -0.528602 13 6 0 0.000000 3.080363 -0.270150 14 1 0 0.000000 3.627018 -1.216658 15 1 0 -0.888723 3.362859 0.299688 16 1 0 0.888723 3.362859 0.299688 17 1 0 0.888738 1.302861 -1.104135 18 1 0 -0.888738 1.302861 -1.104135 19 1 0 -0.888904 1.117918 1.361674 20 1 0 0.888904 1.117918 1.361674 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1649397 1.2804314 1.1882739 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 244.9970622262 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 118 RedAO= T EigKep= 3.42D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/113988/Gau-8614.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) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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) = -237.073353017 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 0.011614745 0.000000000 0.010442528 2 6 0.011614745 0.000000000 -0.010442528 3 6 -0.014293338 0.000000000 0.002105050 4 6 0.004079801 0.000000000 -0.010165665 5 1 0.000318044 0.000000000 0.002932999 6 1 -0.001269052 0.000897308 0.003017517 7 1 -0.001269052 -0.000897308 0.003017517 8 1 0.005371497 -0.001665421 -0.003096847 9 1 0.005371497 0.001665421 -0.003096847 10 1 -0.004962071 -0.001080463 0.002874784 11 1 -0.004962071 0.001080463 0.002874784 12 6 -0.014293338 0.000000000 -0.002105050 13 6 0.004079801 0.000000000 0.010165665 14 1 0.000318044 0.000000000 -0.002932999 15 1 -0.001269052 -0.000897308 -0.003017517 16 1 -0.001269052 0.000897308 -0.003017517 17 1 0.005371497 0.001665421 0.003096847 18 1 0.005371497 -0.001665421 0.003096847 19 1 -0.004962071 0.001080463 -0.002874784 20 1 -0.004962071 -0.001080463 -0.002874784 ------------------------------------------------------------------- Cartesian Forces: Max 0.014293338 RMS 0.005016482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013342142 RMS 0.003153353 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.37D-02 DEPred=-3.97D-02 R= 3.45D-01 Trust test= 3.45D-01 RLast= 3.38D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02904 0.02904 0.03774 0.03774 0.04670 Eigenvalues --- 0.04846 0.04871 0.04983 0.05579 0.05579 Eigenvalues --- 0.05617 0.05618 0.07765 0.07831 0.09348 Eigenvalues --- 0.09362 0.11783 0.11783 0.12914 0.12914 Eigenvalues --- 0.15894 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.21924 0.21957 0.22158 0.27560 Eigenvalues --- 0.28507 0.28519 0.28519 0.28519 0.34488 Eigenvalues --- 0.34760 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.57466 RFO step: Lambda=-1.21191768D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.27486. Iteration 1 RMS(Cart)= 0.07845697 RMS(Int)= 0.00147601 Iteration 2 RMS(Cart)= 0.00480895 RMS(Int)= 0.00013908 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00013905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013905 ClnCor: largest displacement from symmetrization is 8.45D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99111 -0.00998 -0.02224 0.00116 -0.02108 2.97002 R2 2.92625 -0.00409 -0.00442 -0.00511 -0.00953 2.91673 R3 2.06556 0.00246 -0.00158 0.00714 0.00556 2.07112 R4 2.06556 0.00246 -0.00158 0.00714 0.00556 2.07112 R5 2.92625 -0.00409 -0.00442 -0.00511 -0.00953 2.91673 R6 2.06556 0.00246 -0.00158 0.00714 0.00556 2.07112 R7 2.06556 0.00246 -0.00158 0.00714 0.00556 2.07112 R8 2.91457 -0.00149 -0.00121 -0.00234 -0.00355 2.91102 R9 2.05897 0.00493 0.00023 0.00993 0.01016 2.06912 R10 2.05897 0.00493 0.00023 0.00993 0.01016 2.06912 R11 2.06552 0.00174 -0.00157 0.00564 0.00407 2.06959 R12 2.06521 0.00217 -0.00149 0.00642 0.00494 2.07015 R13 2.06521 0.00217 -0.00149 0.00642 0.00494 2.07015 R14 2.91457 -0.00149 -0.00121 -0.00234 -0.00355 2.91102 R15 2.05897 0.00493 0.00023 0.00993 0.01016 2.06912 R16 2.05897 0.00493 0.00023 0.00993 0.01016 2.06912 R17 2.06552 0.00174 -0.00157 0.00564 0.00407 2.06959 R18 2.06521 0.00217 -0.00149 0.00642 0.00494 2.07015 R19 2.06521 0.00217 -0.00149 0.00642 0.00494 2.07015 A1 2.09006 -0.01334 -0.04932 0.00133 -0.04801 2.04206 A2 1.87414 0.00442 0.01003 -0.00106 0.00899 1.88313 A3 1.87414 0.00442 0.01003 -0.00106 0.00899 1.88313 A4 1.86017 0.00456 0.01387 0.00032 0.01444 1.87461 A5 1.86017 0.00456 0.01387 0.00032 0.01444 1.87461 A6 1.89938 -0.00460 0.00309 0.00010 0.00387 1.90325 A7 2.09006 -0.01334 -0.04932 0.00133 -0.04801 2.04206 A8 1.87414 0.00442 0.01003 -0.00106 0.00899 1.88313 A9 1.87414 0.00442 0.01003 -0.00106 0.00899 1.88313 A10 1.86017 0.00456 0.01387 0.00032 0.01444 1.87461 A11 1.86017 0.00456 0.01387 0.00032 0.01444 1.87461 A12 1.89938 -0.00460 0.00309 0.00010 0.00387 1.90325 A13 1.92169 0.00308 -0.00304 0.02038 0.01720 1.93889 A14 1.91936 -0.00064 -0.00240 -0.00194 -0.00457 1.91480 A15 1.91936 -0.00064 -0.00240 -0.00194 -0.00457 1.91480 A16 1.89763 -0.00005 0.00357 0.00639 0.00998 1.90761 A17 1.89763 -0.00005 0.00357 0.00639 0.00998 1.90761 A18 1.90783 -0.00172 0.00077 -0.02946 -0.02870 1.87913 A19 1.92618 0.00234 -0.00427 0.01363 0.00932 1.93550 A20 1.92007 0.00266 -0.00259 0.01391 0.01128 1.93135 A21 1.92007 0.00266 -0.00259 0.01391 0.01128 1.93135 A22 1.89889 -0.00252 0.00323 -0.01386 -0.01066 1.88823 A23 1.89889 -0.00252 0.00323 -0.01386 -0.01066 1.88823 A24 1.89928 -0.00279 0.00312 -0.01474 -0.01167 1.88761 A25 1.92169 0.00308 -0.00304 0.02038 0.01720 1.93889 A26 1.91936 -0.00064 -0.00240 -0.00194 -0.00457 1.91480 A27 1.91936 -0.00064 -0.00240 -0.00194 -0.00457 1.91480 A28 1.89763 -0.00005 0.00357 0.00639 0.00998 1.90761 A29 1.89763 -0.00005 0.00357 0.00639 0.00998 1.90761 A30 1.90783 -0.00172 0.00077 -0.02946 -0.02870 1.87913 A31 1.92618 0.00234 -0.00427 0.01363 0.00932 1.93550 A32 1.92007 0.00266 -0.00259 0.01391 0.01128 1.93135 A33 1.92007 0.00266 -0.00259 0.01391 0.01128 1.93135 A34 1.89889 -0.00252 0.00323 -0.01386 -0.01066 1.88823 A35 1.89889 -0.00252 0.00323 -0.01386 -0.01066 1.88823 A36 1.89928 -0.00279 0.00312 -0.01474 -0.01167 1.88761 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.12153 0.00043 -0.00746 0.00048 -0.00696 2.11457 D3 -2.12153 -0.00043 0.00746 -0.00048 0.00696 -2.11457 D4 2.12153 0.00043 -0.00746 0.00048 -0.00696 2.11457 D5 -2.04013 0.00085 -0.01492 0.00095 -0.01392 -2.05405 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.12153 -0.00043 0.00746 -0.00048 0.00696 -2.11457 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.04013 -0.00085 0.01492 -0.00095 0.01392 2.05405 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.05092 0.00147 0.00102 0.01948 0.02044 -1.03047 D12 1.05092 -0.00147 -0.00102 -0.01948 -0.02044 1.03047 D13 1.01317 -0.00046 0.00935 0.00021 0.00939 1.02256 D14 3.10385 0.00102 0.01037 0.01969 0.02983 3.13368 D15 -1.07750 -0.00193 0.00833 -0.01926 -0.01105 -1.08856 D16 -1.01317 0.00046 -0.00935 -0.00021 -0.00939 -1.02256 D17 1.07750 0.00193 -0.00833 0.01926 0.01105 1.08856 D18 -3.10385 -0.00102 -0.01037 -0.01969 -0.02983 -3.13368 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05092 0.00147 0.00102 0.01948 0.02044 -1.03047 D21 1.05092 -0.00147 -0.00102 -0.01948 -0.02044 1.03047 D22 1.01317 -0.00046 0.00935 0.00021 0.00939 1.02256 D23 3.10385 0.00102 0.01037 0.01969 0.02983 3.13368 D24 -1.07750 -0.00193 0.00833 -0.01926 -0.01105 -1.08856 D25 -1.01317 0.00046 -0.00935 -0.00021 -0.00939 -1.02256 D26 1.07750 0.00193 -0.00833 0.01926 0.01105 1.08856 D27 -3.10385 -0.00102 -0.01037 -0.01969 -0.02983 -3.13368 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04607 0.00005 -0.00031 0.00036 0.00004 -1.04603 D30 1.04607 -0.00005 0.00031 -0.00036 -0.00004 1.04603 D31 1.03778 -0.00106 0.00259 -0.01403 -0.01153 1.02625 D32 3.13331 -0.00101 0.00228 -0.01368 -0.01150 3.12181 D33 -1.05774 -0.00111 0.00290 -0.01439 -0.01157 -1.06931 D34 -1.03778 0.00106 -0.00259 0.01403 0.01153 -1.02625 D35 1.05774 0.00111 -0.00290 0.01439 0.01157 1.06931 D36 -3.13331 0.00101 -0.00228 0.01368 0.01150 -3.12181 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04607 0.00005 -0.00031 0.00036 0.00004 -1.04603 D39 1.04607 -0.00005 0.00031 -0.00036 -0.00004 1.04603 D40 1.03778 -0.00106 0.00259 -0.01403 -0.01153 1.02625 D41 3.13331 -0.00101 0.00228 -0.01368 -0.01150 3.12181 D42 -1.05774 -0.00111 0.00290 -0.01439 -0.01157 -1.06931 D43 -1.03778 0.00106 -0.00259 0.01403 0.01153 -1.02625 D44 1.05774 0.00111 -0.00290 0.01439 0.01157 1.06931 D45 -3.13331 0.00101 -0.00228 0.01368 0.01150 -3.12181 Item Value Threshold Converged? Maximum Force 0.013342 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.228805 0.001800 NO RMS Displacement 0.082543 0.001200 NO Predicted change in Energy=-5.116382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123490 0.000000 -0.015835 2 6 0 0.123490 0.000000 1.555835 3 6 0 1.498713 0.000000 2.256580 4 6 0 1.340078 0.000000 3.788836 5 1 0 2.317562 0.000000 4.282747 6 1 0 0.789455 0.887111 4.120366 7 1 0 0.789455 -0.887111 4.120366 8 1 0 2.068471 -0.883941 1.951782 9 1 0 2.068471 0.883941 1.951782 10 1 0 -0.416106 0.892528 1.892610 11 1 0 -0.416106 -0.892528 1.892610 12 6 0 1.498713 0.000000 -0.716580 13 6 0 1.340078 0.000000 -2.248836 14 1 0 2.317562 0.000000 -2.742747 15 1 0 0.789455 -0.887111 -2.580366 16 1 0 0.789455 0.887111 -2.580366 17 1 0 2.068471 0.883941 -0.411782 18 1 0 2.068471 -0.883941 -0.411782 19 1 0 -0.416106 -0.892528 -0.352610 20 1 0 -0.416106 0.892528 -0.352610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571669 0.000000 3 C 2.656146 1.543465 0.000000 4 C 3.994447 2.542908 1.540446 0.000000 5 H 4.826153 3.500000 2.185375 1.095181 0.000000 6 H 4.282363 2.794154 2.182592 1.095474 1.774385 7 H 4.282363 2.794154 2.182592 1.095474 1.774385 8 H 2.904448 2.172804 1.094932 2.164873 2.505353 9 H 2.904448 2.172804 1.094932 2.164873 2.505353 10 H 2.174840 1.095987 2.143738 2.734312 3.739291 11 H 2.174840 1.095987 2.143738 2.734312 3.739291 12 C 1.543465 2.656146 2.973161 4.508209 5.065944 13 C 2.542908 3.994447 4.508209 6.037673 6.604321 14 H 3.500000 4.826153 5.065944 6.604321 7.025494 15 H 2.794154 4.282363 4.968507 6.454215 7.086917 16 H 2.794154 4.282363 4.968507 6.454215 7.086917 17 H 2.172804 2.904448 2.868124 4.353976 4.783513 18 H 2.172804 2.904448 2.868124 4.353976 4.783513 19 H 1.095987 2.174840 3.357233 4.586106 5.454913 20 H 1.095987 2.174840 3.357233 4.586106 5.454913 6 7 8 9 10 6 H 0.000000 7 H 1.774222 0.000000 8 H 3.078191 2.517667 0.000000 9 H 2.517667 3.078191 1.767882 0.000000 10 H 2.533042 3.095705 3.054908 2.485296 0.000000 11 H 3.095705 2.533042 2.485296 3.054908 1.785056 12 C 4.968507 4.968507 2.868124 2.868124 3.357233 13 C 6.454215 6.454215 4.353976 4.353976 4.586106 14 H 7.086917 7.086917 4.783513 4.783513 5.454913 15 H 6.931642 6.700732 4.709167 5.031190 4.962661 16 H 6.700732 6.931642 5.031190 4.709167 4.632593 17 H 4.709167 5.031190 2.951583 2.363564 3.388719 18 H 5.031190 4.709167 2.363564 2.951583 3.826119 19 H 4.962661 4.632593 3.388719 3.826119 2.868351 20 H 4.632593 4.962661 3.826119 3.388719 2.245220 11 12 13 14 15 11 H 0.000000 12 C 3.357233 0.000000 13 C 4.586106 1.540446 0.000000 14 H 5.454913 2.185375 1.095181 0.000000 15 H 4.632593 2.182592 1.095474 1.774385 0.000000 16 H 4.962661 2.182592 1.095474 1.774385 1.774222 17 H 3.826119 1.094932 2.164873 2.505353 3.078191 18 H 3.388719 1.094932 2.164873 2.505353 2.517667 19 H 2.245220 2.143738 2.734312 3.739291 2.533042 20 H 2.868351 2.143738 2.734312 3.739291 3.095705 16 17 18 19 20 16 H 0.000000 17 H 2.517667 0.000000 18 H 3.078191 1.767882 0.000000 19 H 3.095705 3.054908 2.485296 0.000000 20 H 2.533042 2.485296 3.054908 1.785056 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.785835 0.875505 2 6 0 0.000000 -0.785835 0.875505 3 6 0 0.000000 -1.486580 -0.499718 4 6 0 0.000000 -3.018836 -0.341082 5 1 0 0.000000 -3.512747 -1.318566 6 1 0 0.887111 -3.350366 0.209540 7 1 0 -0.887111 -3.350366 0.209540 8 1 0 -0.883941 -1.181782 -1.069475 9 1 0 0.883941 -1.181782 -1.069475 10 1 0 0.892528 -1.122610 1.415102 11 1 0 -0.892528 -1.122610 1.415102 12 6 0 0.000000 1.486580 -0.499718 13 6 0 0.000000 3.018836 -0.341082 14 1 0 0.000000 3.512747 -1.318566 15 1 0 -0.887111 3.350366 0.209540 16 1 0 0.887111 3.350366 0.209540 17 1 0 0.883941 1.181782 -1.069475 18 1 0 -0.883941 1.181782 -1.069475 19 1 0 -0.892528 1.122610 1.415102 20 1 0 0.892528 1.122610 1.415102 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5213730 1.3407153 1.2297575 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.5713105406 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 118 RedAO= T EigKep= 3.23D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/113988/Gau-8614.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) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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) = -237.075321205 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0105 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 0.008862684 0.000000000 0.007939750 2 6 0.008862684 0.000000000 -0.007939750 3 6 -0.008112653 0.000000000 0.003711070 4 6 0.002779686 0.000000000 -0.006297179 5 1 -0.000054782 0.000000000 0.001325728 6 1 -0.000436651 0.000169445 0.001238102 7 1 -0.000436651 -0.000169445 0.001238102 8 1 0.002265355 -0.000028797 -0.000464702 9 1 0.002265355 0.000028797 -0.000464702 10 1 -0.003566172 -0.002746168 0.003155926 11 1 -0.003566172 0.002746168 0.003155926 12 6 -0.008112653 0.000000000 -0.003711070 13 6 0.002779686 0.000000000 0.006297179 14 1 -0.000054782 0.000000000 -0.001325728 15 1 -0.000436651 -0.000169445 -0.001238102 16 1 -0.000436651 0.000169445 -0.001238102 17 1 0.002265355 0.000028797 0.000464702 18 1 0.002265355 -0.000028797 0.000464702 19 1 -0.003566172 0.002746168 -0.003155926 20 1 -0.003566172 -0.002746168 -0.003155926 ------------------------------------------------------------------- Cartesian Forces: Max 0.008862684 RMS 0.003390945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003118965 RMS 0.001190762 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-03 DEPred=-5.12D-04 R= 3.85D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.1889D-01 Trust test= 3.85D+00 RLast= 1.40D-01 DXMaxT set to 4.19D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03144 0.03144 0.03614 0.03614 0.04671 Eigenvalues --- 0.04727 0.04804 0.04994 0.05471 0.05471 Eigenvalues --- 0.05500 0.05501 0.07980 0.08030 0.08885 Eigenvalues --- 0.08966 0.11954 0.11954 0.12607 0.12607 Eigenvalues --- 0.15898 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16046 0.21315 0.21913 0.22109 0.25063 Eigenvalues --- 0.28048 0.28519 0.28519 0.28570 0.31979 Eigenvalues --- 0.34787 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34930 0.35753 RFO step: Lambda=-1.66905855D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.15965. Iteration 1 RMS(Cart)= 0.01793883 RMS(Int)= 0.00020036 Iteration 2 RMS(Cart)= 0.00028366 RMS(Int)= 0.00004622 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004622 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97002 -0.00134 -0.00337 -0.00333 -0.00670 2.96333 R2 2.91673 -0.00141 -0.00152 -0.00417 -0.00569 2.91103 R3 2.07112 0.00049 0.00089 0.00022 0.00110 2.07222 R4 2.07112 0.00049 0.00089 0.00022 0.00110 2.07222 R5 2.91673 -0.00141 -0.00152 -0.00417 -0.00569 2.91103 R6 2.07112 0.00049 0.00089 0.00022 0.00110 2.07222 R7 2.07112 0.00049 0.00089 0.00022 0.00110 2.07222 R8 2.91102 -0.00267 -0.00057 -0.01047 -0.01104 2.89998 R9 2.06912 0.00133 0.00162 0.00218 0.00380 2.07293 R10 2.06912 0.00133 0.00162 0.00218 0.00380 2.07293 R11 2.06959 0.00055 0.00065 0.00078 0.00143 2.07102 R12 2.07015 0.00073 0.00079 0.00120 0.00199 2.07214 R13 2.07015 0.00073 0.00079 0.00120 0.00199 2.07214 R14 2.91102 -0.00267 -0.00057 -0.01047 -0.01104 2.89998 R15 2.06912 0.00133 0.00162 0.00218 0.00380 2.07293 R16 2.06912 0.00133 0.00162 0.00218 0.00380 2.07293 R17 2.06959 0.00055 0.00065 0.00078 0.00143 2.07102 R18 2.07015 0.00073 0.00079 0.00120 0.00199 2.07214 R19 2.07015 0.00073 0.00079 0.00120 0.00199 2.07214 A1 2.04206 -0.00141 -0.00766 0.00585 -0.00193 2.04012 A2 1.88313 0.00158 0.00144 0.01741 0.01881 1.90194 A3 1.88313 0.00158 0.00144 0.01741 0.01881 1.90194 A4 1.87461 0.00054 0.00231 0.00457 0.00674 1.88135 A5 1.87461 0.00054 0.00231 0.00457 0.00674 1.88135 A6 1.90325 -0.00312 0.00062 -0.05612 -0.05548 1.84777 A7 2.04206 -0.00141 -0.00766 0.00585 -0.00193 2.04012 A8 1.88313 0.00158 0.00144 0.01741 0.01881 1.90194 A9 1.88313 0.00158 0.00144 0.01741 0.01881 1.90194 A10 1.87461 0.00054 0.00231 0.00457 0.00674 1.88135 A11 1.87461 0.00054 0.00231 0.00457 0.00674 1.88135 A12 1.90325 -0.00312 0.00062 -0.05612 -0.05548 1.84777 A13 1.93889 0.00191 0.00275 0.01073 0.01339 1.95229 A14 1.91480 0.00006 -0.00073 0.00623 0.00547 1.92026 A15 1.91480 0.00006 -0.00073 0.00623 0.00547 1.92026 A16 1.90761 -0.00073 0.00159 -0.00542 -0.00392 1.90368 A17 1.90761 -0.00073 0.00159 -0.00542 -0.00392 1.90368 A18 1.87913 -0.00067 -0.00458 -0.01320 -0.01783 1.86130 A19 1.93550 0.00131 0.00149 0.00697 0.00842 1.94392 A20 1.93135 0.00102 0.00180 0.00370 0.00547 1.93682 A21 1.93135 0.00102 0.00180 0.00370 0.00547 1.93682 A22 1.88823 -0.00114 -0.00170 -0.00419 -0.00593 1.88230 A23 1.88823 -0.00114 -0.00170 -0.00419 -0.00593 1.88230 A24 1.88761 -0.00122 -0.00186 -0.00665 -0.00853 1.87908 A25 1.93889 0.00191 0.00275 0.01073 0.01339 1.95229 A26 1.91480 0.00006 -0.00073 0.00623 0.00547 1.92026 A27 1.91480 0.00006 -0.00073 0.00623 0.00547 1.92026 A28 1.90761 -0.00073 0.00159 -0.00542 -0.00392 1.90368 A29 1.90761 -0.00073 0.00159 -0.00542 -0.00392 1.90368 A30 1.87913 -0.00067 -0.00458 -0.01320 -0.01783 1.86130 A31 1.93550 0.00131 0.00149 0.00697 0.00842 1.94392 A32 1.93135 0.00102 0.00180 0.00370 0.00547 1.93682 A33 1.93135 0.00102 0.00180 0.00370 0.00547 1.93682 A34 1.88823 -0.00114 -0.00170 -0.00419 -0.00593 1.88230 A35 1.88823 -0.00114 -0.00170 -0.00419 -0.00593 1.88230 A36 1.88761 -0.00122 -0.00186 -0.00665 -0.00853 1.87908 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11457 0.00099 -0.00111 0.02378 0.02271 2.13728 D3 -2.11457 -0.00099 0.00111 -0.02378 -0.02271 -2.13728 D4 2.11457 0.00099 -0.00111 0.02378 0.02271 2.13728 D5 -2.05405 0.00199 -0.00222 0.04756 0.04543 -2.00862 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.11457 -0.00099 0.00111 -0.02378 -0.02271 -2.13728 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.05405 -0.00199 0.00222 -0.04756 -0.04543 2.00862 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03047 0.00037 0.00326 0.00432 0.00761 -1.02287 D12 1.03047 -0.00037 -0.00326 -0.00432 -0.00761 1.02287 D13 1.02256 -0.00154 0.00150 -0.03040 -0.02889 0.99368 D14 3.13368 -0.00117 0.00476 -0.02608 -0.02128 3.11240 D15 -1.08856 -0.00191 -0.00176 -0.03472 -0.03649 -1.12505 D16 -1.02256 0.00154 -0.00150 0.03040 0.02889 -0.99368 D17 1.08856 0.00191 0.00176 0.03472 0.03649 1.12505 D18 -3.13368 0.00117 -0.00476 0.02608 0.02128 -3.11240 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.03047 0.00037 0.00326 0.00432 0.00761 -1.02287 D21 1.03047 -0.00037 -0.00326 -0.00432 -0.00761 1.02287 D22 1.02256 -0.00154 0.00150 -0.03040 -0.02889 0.99368 D23 3.13368 -0.00117 0.00476 -0.02608 -0.02128 3.11240 D24 -1.08856 -0.00191 -0.00176 -0.03472 -0.03649 -1.12505 D25 -1.02256 0.00154 -0.00150 0.03040 0.02889 -0.99368 D26 1.08856 0.00191 0.00176 0.03472 0.03649 1.12505 D27 -3.13368 0.00117 -0.00476 0.02608 0.02128 -3.11240 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04603 0.00010 0.00001 0.00175 0.00176 -1.04427 D30 1.04603 -0.00010 -0.00001 -0.00175 -0.00176 1.04427 D31 1.02625 -0.00082 -0.00184 -0.01110 -0.01293 1.01332 D32 3.12181 -0.00073 -0.00184 -0.00935 -0.01116 3.11065 D33 -1.06931 -0.00092 -0.00185 -0.01285 -0.01469 -1.08400 D34 -1.02625 0.00082 0.00184 0.01110 0.01293 -1.01332 D35 1.06931 0.00092 0.00185 0.01285 0.01469 1.08400 D36 -3.12181 0.00073 0.00184 0.00935 0.01116 -3.11065 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04603 0.00010 0.00001 0.00175 0.00176 -1.04427 D39 1.04603 -0.00010 -0.00001 -0.00175 -0.00176 1.04427 D40 1.02625 -0.00082 -0.00184 -0.01110 -0.01293 1.01332 D41 3.12181 -0.00073 -0.00184 -0.00935 -0.01116 3.11065 D42 -1.06931 -0.00092 -0.00185 -0.01285 -0.01469 -1.08400 D43 -1.02625 0.00082 0.00184 0.01110 0.01293 -1.01332 D44 1.06931 0.00092 0.00185 0.01285 0.01469 1.08400 D45 -3.12181 0.00073 0.00184 0.00935 0.01116 -3.11065 Item Value Threshold Converged? Maximum Force 0.003119 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.047163 0.001800 NO RMS Displacement 0.018040 0.001200 NO Predicted change in Energy=-9.038123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115463 0.000000 -0.014063 2 6 0 0.115463 0.000000 1.554063 3 6 0 1.489351 0.000000 2.250789 4 6 0 1.354728 0.000000 3.779476 5 1 0 2.336274 0.000000 4.266961 6 1 0 0.807741 0.885212 4.125276 7 1 0 0.807741 -0.885212 4.125276 8 1 0 2.067155 -0.879760 1.941832 9 1 0 2.067155 0.879760 1.941832 10 1 0 -0.441064 0.875008 1.910585 11 1 0 -0.441064 -0.875008 1.910585 12 6 0 1.489351 0.000000 -0.710789 13 6 0 1.354728 0.000000 -2.239476 14 1 0 2.336274 0.000000 -2.726961 15 1 0 0.807741 -0.885212 -2.585276 16 1 0 0.807741 0.885212 -2.585276 17 1 0 2.067155 0.879760 -0.401832 18 1 0 2.067155 -0.879760 -0.401832 19 1 0 -0.441064 -0.875008 -0.370585 20 1 0 -0.441064 0.875008 -0.370585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568126 0.000000 3 C 2.648985 1.540453 0.000000 4 C 3.990829 2.547203 1.534604 0.000000 5 H 4.822776 3.505969 2.186831 1.095935 0.000000 6 H 4.289170 2.806062 2.182177 1.096528 1.772030 7 H 4.289170 2.806062 2.182177 1.096528 1.772030 8 H 2.899760 2.175648 1.096946 2.158348 2.500526 9 H 2.899760 2.175648 1.096946 2.158348 2.500526 10 H 2.186237 1.096572 2.146597 2.735555 3.745898 11 H 2.186237 1.096572 2.146597 2.735555 3.745898 12 C 1.540453 2.648985 2.961577 4.492282 5.049284 13 C 2.547203 3.990829 4.492282 6.018952 6.580057 14 H 3.505969 4.822776 5.049284 6.580057 6.993922 15 H 2.806062 4.289170 4.963438 6.449253 7.076240 16 H 2.806062 4.289170 4.963438 6.449253 7.076240 17 H 2.175648 2.899760 2.853810 4.331843 4.758575 18 H 2.175648 2.899760 2.853810 4.331843 4.758575 19 H 1.096572 2.186237 3.371015 4.605814 5.475955 20 H 1.096572 2.186237 3.371015 4.605814 5.475955 6 7 8 9 10 6 H 0.000000 7 H 1.770425 0.000000 8 H 3.077122 2.520631 0.000000 9 H 2.520631 3.077122 1.759520 0.000000 10 H 2.542533 3.092369 3.061266 2.508418 0.000000 11 H 3.092369 2.542533 2.508418 3.061266 1.750017 12 C 4.963438 4.963438 2.853810 2.853810 3.371015 13 C 6.449253 6.449253 4.331843 4.331843 4.605814 14 H 7.076240 7.076240 4.758575 4.758575 5.475955 15 H 6.940166 6.710552 4.699028 5.019558 4.987049 16 H 6.710552 6.940166 5.019558 4.699028 4.666089 17 H 4.699028 5.019558 2.930644 2.343664 3.411519 18 H 5.019558 4.699028 2.343664 2.930644 3.836359 19 H 4.987049 4.666089 3.411519 3.836359 2.875117 20 H 4.666089 4.987049 3.836359 3.411519 2.281171 11 12 13 14 15 11 H 0.000000 12 C 3.371015 0.000000 13 C 4.605814 1.534604 0.000000 14 H 5.475955 2.186831 1.095935 0.000000 15 H 4.666089 2.182177 1.096528 1.772030 0.000000 16 H 4.987049 2.182177 1.096528 1.772030 1.770425 17 H 3.836359 1.096946 2.158348 2.500526 3.077122 18 H 3.411519 1.096946 2.158348 2.500526 2.520631 19 H 2.281171 2.146597 2.735555 3.745898 2.542533 20 H 2.875117 2.146597 2.735555 3.745898 3.092369 16 17 18 19 20 16 H 0.000000 17 H 2.520631 0.000000 18 H 3.077122 1.759520 0.000000 19 H 3.092369 3.061266 2.508418 0.000000 20 H 2.542533 2.508418 3.061266 1.750017 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.784063 0.882985 2 6 0 0.000000 -0.784063 0.882985 3 6 0 0.000000 -1.480789 -0.490903 4 6 0 0.000000 -3.009476 -0.356281 5 1 0 0.000000 -3.496961 -1.337827 6 1 0 0.885212 -3.355276 0.190707 7 1 0 -0.885212 -3.355276 0.190707 8 1 0 -0.879760 -1.171832 -1.068708 9 1 0 0.879760 -1.171832 -1.068708 10 1 0 0.875008 -1.140585 1.439511 11 1 0 -0.875008 -1.140585 1.439511 12 6 0 0.000000 1.480789 -0.490903 13 6 0 0.000000 3.009476 -0.356281 14 1 0 0.000000 3.496961 -1.337827 15 1 0 -0.885212 3.355276 0.190707 16 1 0 0.885212 3.355276 0.190707 17 1 0 0.879760 1.171832 -1.068708 18 1 0 -0.879760 1.171832 -1.068708 19 1 0 -0.875008 1.140585 1.439511 20 1 0 0.875008 1.140585 1.439511 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4256159 1.3479470 1.2331989 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.7528395172 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 118 RedAO= T EigKep= 3.27D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/113988/Gau-8614.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) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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) = -237.076340410 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0105 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 0.003424229 0.000000000 0.003986783 2 6 0.003424229 0.000000000 -0.003986783 3 6 -0.002801544 0.000000000 0.001517777 4 6 0.000468943 0.000000000 -0.001853042 5 1 -0.000039669 0.000000000 0.000230846 6 1 -0.000168151 0.000115982 0.000555217 7 1 -0.000168151 -0.000115982 0.000555217 8 1 0.000560086 0.000081952 -0.000338724 9 1 0.000560086 -0.000081952 -0.000338724 10 1 -0.000917913 0.000312673 0.000565265 11 1 -0.000917913 -0.000312673 0.000565265 12 6 -0.002801544 0.000000000 -0.001517777 13 6 0.000468943 0.000000000 0.001853042 14 1 -0.000039669 0.000000000 -0.000230846 15 1 -0.000168151 -0.000115982 -0.000555217 16 1 -0.000168151 0.000115982 -0.000555217 17 1 0.000560086 -0.000081952 0.000338724 18 1 0.000560086 0.000081952 0.000338724 19 1 -0.000917913 -0.000312673 -0.000565265 20 1 -0.000917913 0.000312673 -0.000565265 ------------------------------------------------------------------- Cartesian Forces: Max 0.003986783 RMS 0.001232485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527685 RMS 0.000494510 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.02D-03 DEPred=-9.04D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 7.0448D-01 5.0965D-01 Trust test= 1.13D+00 RLast= 1.70D-01 DXMaxT set to 5.10D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.03040 0.03040 0.03502 0.03502 0.04260 Eigenvalues --- 0.04517 0.04645 0.04756 0.05389 0.05389 Eigenvalues --- 0.05445 0.05452 0.08144 0.08190 0.08996 Eigenvalues --- 0.09068 0.12076 0.12076 0.12681 0.12681 Eigenvalues --- 0.15102 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.21384 0.21890 0.21976 0.27437 Eigenvalues --- 0.28387 0.28519 0.28519 0.29129 0.32569 Eigenvalues --- 0.34772 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.35331 0.35764 RFO step: Lambda=-1.09617469D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.19409. Iteration 1 RMS(Cart)= 0.00441810 RMS(Int)= 0.00002114 Iteration 2 RMS(Cart)= 0.00004136 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001357 ClnCor: largest displacement from symmetrization is 9.53D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96333 -0.00253 -0.00130 -0.01057 -0.01187 2.95146 R2 2.91103 -0.00127 -0.00110 -0.00496 -0.00607 2.90497 R3 2.07222 0.00090 0.00021 0.00284 0.00305 2.07527 R4 2.07222 0.00090 0.00021 0.00284 0.00305 2.07527 R5 2.91103 -0.00127 -0.00110 -0.00496 -0.00607 2.90497 R6 2.07222 0.00090 0.00021 0.00284 0.00305 2.07527 R7 2.07222 0.00090 0.00021 0.00284 0.00305 2.07527 R8 2.89998 -0.00052 -0.00214 -0.00165 -0.00379 2.89619 R9 2.07293 0.00032 0.00074 0.00063 0.00137 2.07430 R10 2.07293 0.00032 0.00074 0.00063 0.00137 2.07430 R11 2.07102 0.00007 0.00028 0.00000 0.00028 2.07130 R12 2.07214 0.00035 0.00039 0.00094 0.00132 2.07346 R13 2.07214 0.00035 0.00039 0.00094 0.00132 2.07346 R14 2.89998 -0.00052 -0.00214 -0.00165 -0.00379 2.89619 R15 2.07293 0.00032 0.00074 0.00063 0.00137 2.07430 R16 2.07293 0.00032 0.00074 0.00063 0.00137 2.07430 R17 2.07102 0.00007 0.00028 0.00000 0.00028 2.07130 R18 2.07214 0.00035 0.00039 0.00094 0.00132 2.07346 R19 2.07214 0.00035 0.00039 0.00094 0.00132 2.07346 A1 2.04012 0.00144 -0.00037 0.00653 0.00611 2.04623 A2 1.90194 -0.00035 0.00365 -0.00244 0.00119 1.90313 A3 1.90194 -0.00035 0.00365 -0.00244 0.00119 1.90313 A4 1.88135 -0.00036 0.00131 -0.00093 0.00035 1.88170 A5 1.88135 -0.00036 0.00131 -0.00093 0.00035 1.88170 A6 1.84777 -0.00015 -0.01077 -0.00034 -0.01110 1.83667 A7 2.04012 0.00144 -0.00037 0.00653 0.00611 2.04623 A8 1.90194 -0.00035 0.00365 -0.00244 0.00119 1.90313 A9 1.90194 -0.00035 0.00365 -0.00244 0.00119 1.90313 A10 1.88135 -0.00036 0.00131 -0.00093 0.00035 1.88170 A11 1.88135 -0.00036 0.00131 -0.00093 0.00035 1.88170 A12 1.84777 -0.00015 -0.01077 -0.00034 -0.01110 1.83667 A13 1.95229 0.00032 0.00260 0.00193 0.00450 1.95679 A14 1.92026 -0.00003 0.00106 -0.00054 0.00051 1.92077 A15 1.92026 -0.00003 0.00106 -0.00054 0.00051 1.92077 A16 1.90368 -0.00001 -0.00076 0.00183 0.00104 1.90473 A17 1.90368 -0.00001 -0.00076 0.00183 0.00104 1.90473 A18 1.86130 -0.00026 -0.00346 -0.00478 -0.00825 1.85305 A19 1.94392 0.00010 0.00163 -0.00072 0.00091 1.94483 A20 1.93682 0.00052 0.00106 0.00311 0.00416 1.94098 A21 1.93682 0.00052 0.00106 0.00311 0.00416 1.94098 A22 1.88230 -0.00035 -0.00115 -0.00179 -0.00294 1.87936 A23 1.88230 -0.00035 -0.00115 -0.00179 -0.00294 1.87936 A24 1.87908 -0.00052 -0.00166 -0.00224 -0.00391 1.87517 A25 1.95229 0.00032 0.00260 0.00193 0.00450 1.95679 A26 1.92026 -0.00003 0.00106 -0.00054 0.00051 1.92077 A27 1.92026 -0.00003 0.00106 -0.00054 0.00051 1.92077 A28 1.90368 -0.00001 -0.00076 0.00183 0.00104 1.90473 A29 1.90368 -0.00001 -0.00076 0.00183 0.00104 1.90473 A30 1.86130 -0.00026 -0.00346 -0.00478 -0.00825 1.85305 A31 1.94392 0.00010 0.00163 -0.00072 0.00091 1.94483 A32 1.93682 0.00052 0.00106 0.00311 0.00416 1.94098 A33 1.93682 0.00052 0.00106 0.00311 0.00416 1.94098 A34 1.88230 -0.00035 -0.00115 -0.00179 -0.00294 1.87936 A35 1.88230 -0.00035 -0.00115 -0.00179 -0.00294 1.87936 A36 1.87908 -0.00052 -0.00166 -0.00224 -0.00391 1.87517 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.13728 0.00028 0.00441 0.00152 0.00594 2.14323 D3 -2.13728 -0.00028 -0.00441 -0.00152 -0.00594 -2.14323 D4 2.13728 0.00028 0.00441 0.00152 0.00594 2.14323 D5 -2.00862 0.00056 0.00882 0.00305 0.01189 -1.99673 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.13728 -0.00028 -0.00441 -0.00152 -0.00594 -2.14323 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.00862 -0.00056 -0.00882 -0.00305 -0.01189 1.99673 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02287 0.00018 0.00148 0.00324 0.00473 -1.01814 D12 1.02287 -0.00018 -0.00148 -0.00324 -0.00473 1.01814 D13 0.99368 -0.00027 -0.00561 -0.00065 -0.00626 0.98742 D14 3.11240 -0.00009 -0.00413 0.00259 -0.00154 3.11087 D15 -1.12505 -0.00045 -0.00708 -0.00390 -0.01099 -1.13604 D16 -0.99368 0.00027 0.00561 0.00065 0.00626 -0.98742 D17 1.12505 0.00045 0.00708 0.00390 0.01099 1.13604 D18 -3.11240 0.00009 0.00413 -0.00259 0.00154 -3.11087 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.02287 0.00018 0.00148 0.00324 0.00473 -1.01814 D21 1.02287 -0.00018 -0.00148 -0.00324 -0.00473 1.01814 D22 0.99368 -0.00027 -0.00561 -0.00065 -0.00626 0.98742 D23 3.11240 -0.00009 -0.00413 0.00259 -0.00154 3.11087 D24 -1.12505 -0.00045 -0.00708 -0.00390 -0.01099 -1.13604 D25 -0.99368 0.00027 0.00561 0.00065 0.00626 -0.98742 D26 1.12505 0.00045 0.00708 0.00390 0.01099 1.13604 D27 -3.11240 0.00009 0.00413 -0.00259 0.00154 -3.11087 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04427 -0.00002 0.00034 -0.00064 -0.00030 -1.04457 D30 1.04427 0.00002 -0.00034 0.00064 0.00030 1.04457 D31 1.01332 -0.00016 -0.00251 -0.00184 -0.00435 1.00898 D32 3.11065 -0.00018 -0.00217 -0.00248 -0.00465 3.10600 D33 -1.08400 -0.00014 -0.00285 -0.00120 -0.00405 -1.08805 D34 -1.01332 0.00016 0.00251 0.00184 0.00435 -1.00898 D35 1.08400 0.00014 0.00285 0.00120 0.00405 1.08805 D36 -3.11065 0.00018 0.00217 0.00248 0.00465 -3.10600 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04427 -0.00002 0.00034 -0.00064 -0.00030 -1.04457 D39 1.04427 0.00002 -0.00034 0.00064 0.00030 1.04457 D40 1.01332 -0.00016 -0.00251 -0.00184 -0.00435 1.00898 D41 3.11065 -0.00018 -0.00217 -0.00248 -0.00465 3.10600 D42 -1.08400 -0.00014 -0.00285 -0.00120 -0.00405 -1.08805 D43 -1.01332 0.00016 0.00251 0.00184 0.00435 -1.00898 D44 1.08400 0.00014 0.00285 0.00120 0.00405 1.08805 D45 -3.11065 0.00018 0.00217 0.00248 0.00465 -3.10600 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.011905 0.001800 NO RMS Displacement 0.004392 0.001200 NO Predicted change in Energy=-8.313180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121763 0.000000 -0.010923 2 6 0 0.121763 0.000000 1.550923 3 6 0 1.488513 0.000000 2.254563 4 6 0 1.351609 0.000000 3.781035 5 1 0 2.332059 0.000000 4.271054 6 1 0 0.804423 0.884511 4.130518 7 1 0 0.804423 -0.884511 4.130518 8 1 0 2.070899 -0.877629 1.945577 9 1 0 2.070899 0.877629 1.945577 10 1 0 -0.440553 0.872611 1.909203 11 1 0 -0.440553 -0.872611 1.909203 12 6 0 1.488513 0.000000 -0.714563 13 6 0 1.351609 0.000000 -2.241035 14 1 0 2.332059 0.000000 -2.731054 15 1 0 0.804423 -0.884511 -2.590518 16 1 0 0.804423 0.884511 -2.590518 17 1 0 2.070899 0.877629 -0.405577 18 1 0 2.070899 -0.877629 -0.405577 19 1 0 -0.440553 -0.872611 -0.369203 20 1 0 -0.440553 0.872611 -0.369203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561846 0.000000 3 C 2.645833 1.537243 0.000000 4 C 3.986410 2.546747 1.532599 0.000000 5 H 4.818790 3.504928 2.185819 1.096084 0.000000 6 H 4.289512 2.811173 2.183929 1.097228 1.770813 7 H 4.289512 2.811173 2.183929 1.097228 1.770813 8 H 2.897802 2.173734 1.097670 2.157896 2.499256 9 H 2.897802 2.173734 1.097670 2.157896 2.499256 10 H 2.182781 1.098187 2.145232 2.734419 3.745286 11 H 2.182781 1.098187 2.145232 2.734419 3.745286 12 C 1.537243 2.645833 2.969126 4.497682 5.056476 13 C 2.546747 3.986410 4.497682 6.022070 6.585483 14 H 3.504928 4.818790 5.056476 6.585483 7.002108 15 H 2.811173 4.289512 4.972438 6.455885 7.084998 16 H 2.811173 4.289512 4.972438 6.455885 7.084998 17 H 2.173734 2.897802 2.861075 4.337664 4.765429 18 H 2.173734 2.897802 2.861075 4.337664 4.765429 19 H 1.098187 2.182781 3.371483 4.604104 5.475474 20 H 1.098187 2.182781 3.371483 4.604104 5.475474 6 7 8 9 10 6 H 0.000000 7 H 1.769022 0.000000 8 H 3.079458 2.525465 0.000000 9 H 2.525465 3.079458 1.755259 0.000000 10 H 2.546438 3.093813 3.061381 2.511720 0.000000 11 H 3.093813 2.546438 2.511720 3.061381 1.745222 12 C 4.972438 4.972438 2.861075 2.861075 3.371483 13 C 6.455885 6.455885 4.337664 4.337664 4.604104 14 H 7.084998 7.084998 4.765429 4.765429 5.475474 15 H 6.949947 6.721036 4.709582 5.028445 4.988480 16 H 6.721036 6.949947 5.028445 4.709582 4.668790 17 H 4.709582 5.028445 2.934086 2.351154 3.415498 18 H 5.028445 4.709582 2.351154 2.934086 3.837830 19 H 4.988480 4.668790 3.415498 3.837830 2.870006 20 H 4.668790 4.988480 3.837830 3.415498 2.278407 11 12 13 14 15 11 H 0.000000 12 C 3.371483 0.000000 13 C 4.604104 1.532599 0.000000 14 H 5.475474 2.185819 1.096084 0.000000 15 H 4.668790 2.183929 1.097228 1.770813 0.000000 16 H 4.988480 2.183929 1.097228 1.770813 1.769022 17 H 3.837830 1.097670 2.157896 2.499256 3.079458 18 H 3.415498 1.097670 2.157896 2.499256 2.525465 19 H 2.278407 2.145232 2.734419 3.745286 2.546438 20 H 2.870006 2.145232 2.734419 3.745286 3.093813 16 17 18 19 20 16 H 0.000000 17 H 2.525465 0.000000 18 H 3.079458 1.755259 0.000000 19 H 3.093813 3.061381 2.511720 0.000000 20 H 2.546438 2.511720 3.061381 1.745222 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.780923 0.877154 2 6 0 0.000000 -0.780923 0.877154 3 6 0 0.000000 -1.484563 -0.489597 4 6 0 0.000000 -3.011035 -0.352693 5 1 0 0.000000 -3.501054 -1.333142 6 1 0 0.884511 -3.360518 0.194493 7 1 0 -0.884511 -3.360518 0.194493 8 1 0 -0.877629 -1.175577 -1.071983 9 1 0 0.877629 -1.175577 -1.071983 10 1 0 0.872611 -1.139203 1.439469 11 1 0 -0.872611 -1.139203 1.439469 12 6 0 0.000000 1.484563 -0.489597 13 6 0 0.000000 3.011035 -0.352693 14 1 0 0.000000 3.501054 -1.333142 15 1 0 -0.884511 3.360518 0.194493 16 1 0 0.884511 3.360518 0.194493 17 1 0 0.877629 1.175577 -1.071983 18 1 0 -0.877629 1.175577 -1.071983 19 1 0 -0.872611 1.139203 1.439469 20 1 0 0.872611 1.139203 1.439469 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4904990 1.3459320 1.2323909 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.8401177882 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 118 RedAO= T EigKep= 3.25D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/113988/Gau-8614.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) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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) = -237.076429743 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0105 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 0.000139745 0.000000000 0.000615172 2 6 0.000139745 0.000000000 -0.000615172 3 6 -0.000270722 0.000000000 0.000244276 4 6 0.000013255 0.000000000 -0.000010440 5 1 0.000019990 0.000000000 -0.000000063 6 1 -0.000004231 -0.000010987 -0.000009217 7 1 -0.000004231 0.000010987 -0.000009217 8 1 0.000088734 -0.000054344 0.000008065 9 1 0.000088734 0.000054344 0.000008065 10 1 -0.000035637 0.000120319 0.000054887 11 1 -0.000035637 -0.000120319 0.000054887 12 6 -0.000270722 0.000000000 -0.000244276 13 6 0.000013255 0.000000000 0.000010440 14 1 0.000019990 0.000000000 0.000000063 15 1 -0.000004231 0.000010987 0.000009217 16 1 -0.000004231 -0.000010987 0.000009217 17 1 0.000088734 0.000054344 -0.000008065 18 1 0.000088734 -0.000054344 -0.000008065 19 1 -0.000035637 -0.000120319 -0.000054887 20 1 -0.000035637 0.000120319 -0.000054887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615172 RMS 0.000140399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499953 RMS 0.000096477 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.93D-05 DEPred=-8.31D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 8.5713D-01 1.4483D-01 Trust test= 1.07D+00 RLast= 4.83D-02 DXMaxT set to 5.10D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02988 0.02988 0.03460 0.03460 0.04266 Eigenvalues --- 0.04391 0.04623 0.04737 0.05365 0.05365 Eigenvalues --- 0.05403 0.05412 0.08204 0.08252 0.09080 Eigenvalues --- 0.09150 0.12122 0.12122 0.12737 0.12737 Eigenvalues --- 0.15174 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16059 0.21329 0.21877 0.21958 0.26024 Eigenvalues --- 0.28213 0.28519 0.28519 0.28991 0.34662 Eigenvalues --- 0.34777 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34836 0.35157 0.36947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.77127817D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08625 -0.08625 Iteration 1 RMS(Cart)= 0.00229164 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 4.01D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95146 -0.00027 -0.00102 -0.00057 -0.00159 2.94987 R2 2.90497 0.00005 -0.00052 0.00048 -0.00004 2.90493 R3 2.07527 0.00013 0.00026 0.00018 0.00044 2.07571 R4 2.07527 0.00013 0.00026 0.00018 0.00044 2.07571 R5 2.90497 0.00005 -0.00052 0.00048 -0.00004 2.90493 R6 2.07527 0.00013 0.00026 0.00018 0.00044 2.07571 R7 2.07527 0.00013 0.00026 0.00018 0.00044 2.07571 R8 2.89619 -0.00003 -0.00033 0.00004 -0.00028 2.89591 R9 2.07430 0.00009 0.00012 0.00021 0.00033 2.07463 R10 2.07430 0.00009 0.00012 0.00021 0.00033 2.07463 R11 2.07130 0.00002 0.00002 0.00003 0.00005 2.07135 R12 2.07346 -0.00001 0.00011 -0.00012 -0.00001 2.07345 R13 2.07346 -0.00001 0.00011 -0.00012 -0.00001 2.07345 R14 2.89619 -0.00003 -0.00033 0.00004 -0.00028 2.89591 R15 2.07430 0.00009 0.00012 0.00021 0.00033 2.07463 R16 2.07430 0.00009 0.00012 0.00021 0.00033 2.07463 R17 2.07130 0.00002 0.00002 0.00003 0.00005 2.07135 R18 2.07346 -0.00001 0.00011 -0.00012 -0.00001 2.07345 R19 2.07346 -0.00001 0.00011 -0.00012 -0.00001 2.07345 A1 2.04623 0.00050 0.00053 0.00123 0.00176 2.04799 A2 1.90313 -0.00013 0.00010 -0.00029 -0.00019 1.90294 A3 1.90313 -0.00013 0.00010 -0.00029 -0.00019 1.90294 A4 1.88170 -0.00018 0.00003 -0.00067 -0.00064 1.88106 A5 1.88170 -0.00018 0.00003 -0.00067 -0.00064 1.88106 A6 1.83667 0.00008 -0.00096 0.00065 -0.00031 1.83636 A7 2.04623 0.00050 0.00053 0.00123 0.00176 2.04799 A8 1.90313 -0.00013 0.00010 -0.00029 -0.00019 1.90294 A9 1.90313 -0.00013 0.00010 -0.00029 -0.00019 1.90294 A10 1.88170 -0.00018 0.00003 -0.00067 -0.00064 1.88106 A11 1.88170 -0.00018 0.00003 -0.00067 -0.00064 1.88106 A12 1.83667 0.00008 -0.00096 0.00065 -0.00031 1.83636 A13 1.95679 -0.00001 0.00039 -0.00024 0.00015 1.95694 A14 1.92077 0.00003 0.00004 0.00037 0.00041 1.92118 A15 1.92077 0.00003 0.00004 0.00037 0.00041 1.92118 A16 1.90473 -0.00002 0.00009 -0.00034 -0.00025 1.90448 A17 1.90473 -0.00002 0.00009 -0.00034 -0.00025 1.90448 A18 1.85305 -0.00002 -0.00071 0.00018 -0.00053 1.85253 A19 1.94483 -0.00001 0.00008 -0.00009 -0.00001 1.94481 A20 1.94098 -0.00001 0.00036 -0.00035 0.00001 1.94099 A21 1.94098 -0.00001 0.00036 -0.00035 0.00001 1.94099 A22 1.87936 0.00001 -0.00025 0.00031 0.00006 1.87942 A23 1.87936 0.00001 -0.00025 0.00031 0.00006 1.87942 A24 1.87517 0.00000 -0.00034 0.00021 -0.00013 1.87504 A25 1.95679 -0.00001 0.00039 -0.00024 0.00015 1.95694 A26 1.92077 0.00003 0.00004 0.00037 0.00041 1.92118 A27 1.92077 0.00003 0.00004 0.00037 0.00041 1.92118 A28 1.90473 -0.00002 0.00009 -0.00034 -0.00025 1.90448 A29 1.90473 -0.00002 0.00009 -0.00034 -0.00025 1.90448 A30 1.85305 -0.00002 -0.00071 0.00018 -0.00053 1.85253 A31 1.94483 -0.00001 0.00008 -0.00009 -0.00001 1.94481 A32 1.94098 -0.00001 0.00036 -0.00035 0.00001 1.94099 A33 1.94098 -0.00001 0.00036 -0.00035 0.00001 1.94099 A34 1.87936 0.00001 -0.00025 0.00031 0.00006 1.87942 A35 1.87936 0.00001 -0.00025 0.00031 0.00006 1.87942 A36 1.87517 0.00000 -0.00034 0.00021 -0.00013 1.87504 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.14323 0.00002 0.00051 -0.00023 0.00028 2.14351 D3 -2.14323 -0.00002 -0.00051 0.00023 -0.00028 -2.14351 D4 2.14323 0.00002 0.00051 -0.00023 0.00028 2.14351 D5 -1.99673 0.00004 0.00103 -0.00046 0.00057 -1.99616 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.14323 -0.00002 -0.00051 0.00023 -0.00028 -2.14351 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.99673 -0.00004 -0.00103 0.00046 -0.00057 1.99616 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01814 -0.00001 0.00041 -0.00033 0.00008 -1.01806 D12 1.01814 0.00001 -0.00041 0.00033 -0.00008 1.01806 D13 0.98742 -0.00004 -0.00054 0.00005 -0.00049 0.98692 D14 3.11087 -0.00005 -0.00013 -0.00028 -0.00041 3.11045 D15 -1.13604 -0.00003 -0.00095 0.00038 -0.00057 -1.13661 D16 -0.98742 0.00004 0.00054 -0.00005 0.00049 -0.98692 D17 1.13604 0.00003 0.00095 -0.00038 0.00057 1.13661 D18 -3.11087 0.00005 0.00013 0.00028 0.00041 -3.11045 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01814 -0.00001 0.00041 -0.00033 0.00008 -1.01806 D21 1.01814 0.00001 -0.00041 0.00033 -0.00008 1.01806 D22 0.98742 -0.00004 -0.00054 0.00005 -0.00049 0.98692 D23 3.11087 -0.00005 -0.00013 -0.00028 -0.00041 3.11045 D24 -1.13604 -0.00003 -0.00095 0.00038 -0.00057 -1.13661 D25 -0.98742 0.00004 0.00054 -0.00005 0.00049 -0.98692 D26 1.13604 0.00003 0.00095 -0.00038 0.00057 1.13661 D27 -3.11087 0.00005 0.00013 0.00028 0.00041 -3.11045 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04457 0.00000 -0.00003 0.00010 0.00007 -1.04450 D30 1.04457 0.00000 0.00003 -0.00010 -0.00007 1.04450 D31 1.00898 -0.00002 -0.00037 -0.00007 -0.00045 1.00853 D32 3.10600 -0.00002 -0.00040 0.00002 -0.00038 3.10562 D33 -1.08805 -0.00003 -0.00035 -0.00017 -0.00052 -1.08857 D34 -1.00898 0.00002 0.00037 0.00007 0.00045 -1.00853 D35 1.08805 0.00003 0.00035 0.00017 0.00052 1.08857 D36 -3.10600 0.00002 0.00040 -0.00002 0.00038 -3.10562 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04457 0.00000 -0.00003 0.00010 0.00007 -1.04450 D39 1.04457 0.00000 0.00003 -0.00010 -0.00007 1.04450 D40 1.00898 -0.00002 -0.00037 -0.00007 -0.00045 1.00853 D41 3.10600 -0.00002 -0.00040 0.00002 -0.00038 3.10562 D42 -1.08805 -0.00003 -0.00035 -0.00017 -0.00052 -1.08857 D43 -1.00898 0.00002 0.00037 0.00007 0.00045 -1.00853 D44 1.08805 0.00003 0.00035 0.00017 0.00052 1.08857 D45 -3.10600 0.00002 0.00040 -0.00002 0.00038 -3.10562 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.005996 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-1.781115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123697 0.000000 -0.010502 2 6 0 0.123697 0.000000 1.550502 3 6 0 1.489190 0.000000 2.256534 4 6 0 1.349849 0.000000 3.782636 5 1 0 2.329542 0.000000 4.274227 6 1 0 0.802043 0.884466 4.131246 7 1 0 0.802043 -0.884466 4.131246 8 1 0 2.072582 -0.877596 1.948729 9 1 0 2.072582 0.877596 1.948729 10 1 0 -0.439023 0.872694 1.908665 11 1 0 -0.439023 -0.872694 1.908665 12 6 0 1.489190 0.000000 -0.716534 13 6 0 1.349849 0.000000 -2.242636 14 1 0 2.329542 0.000000 -2.734227 15 1 0 0.802043 -0.884466 -2.591246 16 1 0 0.802043 0.884466 -2.591246 17 1 0 2.072582 0.877596 -0.408729 18 1 0 2.072582 -0.877596 -0.408729 19 1 0 -0.439023 -0.872694 -0.368665 20 1 0 -0.439023 0.872694 -0.368665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561004 0.000000 3 C 2.646512 1.537222 0.000000 4 C 3.986395 2.546737 1.532450 0.000000 5 H 4.819197 3.504915 2.185698 1.096111 0.000000 6 H 4.289115 2.811169 2.183802 1.097223 1.770868 7 H 4.289115 2.811169 2.183802 1.097223 1.770868 8 H 2.899468 2.174146 1.097845 2.157714 2.498829 9 H 2.899468 2.174146 1.097845 2.157714 2.498829 10 H 2.182075 1.098421 2.144904 2.733756 3.744653 11 H 2.182075 1.098421 2.144904 2.733756 3.744653 12 C 1.537222 2.646512 2.973069 4.501327 5.061017 13 C 2.546737 3.986395 4.501327 6.025272 6.590091 14 H 3.504915 4.819197 5.061017 6.590091 7.008454 15 H 2.811169 4.289115 4.975482 6.458230 7.088741 16 H 2.811169 4.289115 4.975482 6.458230 7.088741 17 H 2.174146 2.899468 2.866034 4.342817 4.771402 18 H 2.174146 2.899468 2.866034 4.342817 4.771402 19 H 1.098421 2.182075 3.372132 4.603798 5.475673 20 H 1.098421 2.182075 3.372132 4.603798 5.475673 6 7 8 9 10 6 H 0.000000 7 H 1.768931 0.000000 8 H 3.079368 2.525410 0.000000 9 H 2.525410 3.079368 1.755191 0.000000 10 H 2.545633 3.093173 3.061581 2.511929 0.000000 11 H 3.093173 2.545633 2.511929 3.061581 1.745388 12 C 4.975482 4.975482 2.866034 2.866034 3.372132 13 C 6.458230 6.458230 4.342817 4.342817 4.603798 14 H 7.088741 7.088741 4.771402 4.771402 5.475673 15 H 6.951331 6.722491 4.714412 5.032941 4.987690 16 H 6.722491 6.951331 5.032941 4.714412 4.667931 17 H 4.714412 5.032941 2.939099 2.357458 3.417382 18 H 5.032941 4.714412 2.357458 2.939099 3.839530 19 H 4.987690 4.667931 3.417382 3.839530 2.869253 20 H 4.667931 4.987690 3.839530 3.417382 2.277330 11 12 13 14 15 11 H 0.000000 12 C 3.372132 0.000000 13 C 4.603798 1.532450 0.000000 14 H 5.475673 2.185698 1.096111 0.000000 15 H 4.667931 2.183802 1.097223 1.770868 0.000000 16 H 4.987690 2.183802 1.097223 1.770868 1.768931 17 H 3.839530 1.097845 2.157714 2.498829 3.079368 18 H 3.417382 1.097845 2.157714 2.498829 2.525410 19 H 2.277330 2.144904 2.733756 3.744653 2.545633 20 H 2.869253 2.144904 2.733756 3.744653 3.093173 16 17 18 19 20 16 H 0.000000 17 H 2.525410 0.000000 18 H 3.079368 1.755191 0.000000 19 H 3.093173 3.061581 2.511929 0.000000 20 H 2.545633 2.511929 3.061581 1.745388 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.780502 0.875389 2 6 0 0.000000 -0.780502 0.875389 3 6 0 0.000000 -1.486534 -0.490104 4 6 0 0.000000 -3.012636 -0.350762 5 1 0 0.000000 -3.504227 -1.330455 6 1 0 0.884466 -3.361246 0.197043 7 1 0 -0.884466 -3.361246 0.197043 8 1 0 -0.877596 -1.178729 -1.073495 9 1 0 0.877596 -1.178729 -1.073495 10 1 0 0.872694 -1.138665 1.438109 11 1 0 -0.872694 -1.138665 1.438109 12 6 0 0.000000 1.486534 -0.490104 13 6 0 0.000000 3.012636 -0.350762 14 1 0 0.000000 3.504227 -1.330455 15 1 0 -0.884466 3.361246 0.197043 16 1 0 0.884466 3.361246 0.197043 17 1 0 0.877596 1.178729 -1.073495 18 1 0 -0.877596 1.178729 -1.073495 19 1 0 -0.872694 1.138665 1.438109 20 1 0 0.872694 1.138665 1.438109 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5097710 1.3443360 1.2313765 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.8069636633 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 118 RedAO= T EigKep= 3.25D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/113988/Gau-8614.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) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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) = -237.076431638 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0105 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 -0.000035121 0.000000000 0.000092453 2 6 -0.000035121 0.000000000 -0.000092453 3 6 0.000012154 0.000000000 0.000001233 4 6 -0.000023293 0.000000000 0.000055640 5 1 -0.000001578 0.000000000 -0.000011715 6 1 0.000001789 -0.000000678 -0.000003621 7 1 0.000001789 0.000000678 -0.000003621 8 1 0.000004674 -0.000008031 -0.000009668 9 1 0.000004674 0.000008031 -0.000009668 10 1 0.000017455 0.000007827 0.000011191 11 1 0.000017455 -0.000007827 0.000011191 12 6 0.000012154 0.000000000 -0.000001233 13 6 -0.000023293 0.000000000 -0.000055640 14 1 -0.000001578 0.000000000 0.000011715 15 1 0.000001789 0.000000678 0.000003621 16 1 0.000001789 -0.000000678 0.000003621 17 1 0.000004674 0.000008031 0.000009668 18 1 0.000004674 -0.000008031 0.000009668 19 1 0.000017455 -0.000007827 -0.000011191 20 1 0.000017455 0.000007827 -0.000011191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092453 RMS 0.000022423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051490 RMS 0.000011865 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.90D-06 DEPred=-1.78D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-03 DXNew= 8.5713D-01 1.3445D-02 Trust test= 1.06D+00 RLast= 4.48D-03 DXMaxT set to 5.10D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02979 0.02979 0.03458 0.03458 0.04298 Eigenvalues --- 0.04335 0.04621 0.04736 0.05365 0.05365 Eigenvalues --- 0.05403 0.05422 0.08207 0.08386 0.08976 Eigenvalues --- 0.09097 0.12123 0.12123 0.12748 0.12748 Eigenvalues --- 0.15019 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.21337 0.21876 0.21959 0.24255 Eigenvalues --- 0.28022 0.28519 0.28519 0.29209 0.34373 Eigenvalues --- 0.34714 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34869 0.34949 0.37273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.27247173D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09489 -0.10123 0.00634 Iteration 1 RMS(Cart)= 0.00026635 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.88D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94987 -0.00005 -0.00008 -0.00016 -0.00024 2.94964 R2 2.90493 0.00001 0.00003 0.00000 0.00003 2.90496 R3 2.07571 0.00000 0.00002 -0.00002 0.00001 2.07572 R4 2.07571 0.00000 0.00002 -0.00002 0.00001 2.07572 R5 2.90493 0.00001 0.00003 0.00000 0.00003 2.90496 R6 2.07571 0.00000 0.00002 -0.00002 0.00001 2.07572 R7 2.07571 0.00000 0.00002 -0.00002 0.00001 2.07572 R8 2.89591 0.00004 0.00000 0.00015 0.00014 2.89605 R9 2.07463 0.00001 0.00002 0.00002 0.00004 2.07467 R10 2.07463 0.00001 0.00002 0.00002 0.00004 2.07467 R11 2.07135 -0.00001 0.00000 -0.00003 -0.00002 2.07133 R12 2.07345 0.00000 -0.00001 0.00000 -0.00001 2.07344 R13 2.07345 0.00000 -0.00001 0.00000 -0.00001 2.07344 R14 2.89591 0.00004 0.00000 0.00015 0.00014 2.89605 R15 2.07463 0.00001 0.00002 0.00002 0.00004 2.07467 R16 2.07463 0.00001 0.00002 0.00002 0.00004 2.07467 R17 2.07135 -0.00001 0.00000 -0.00003 -0.00002 2.07133 R18 2.07345 0.00000 -0.00001 0.00000 -0.00001 2.07344 R19 2.07345 0.00000 -0.00001 0.00000 -0.00001 2.07344 A1 2.04799 0.00003 0.00013 0.00002 0.00015 2.04814 A2 1.90294 0.00000 -0.00003 0.00012 0.00009 1.90303 A3 1.90294 0.00000 -0.00003 0.00012 0.00009 1.90303 A4 1.88106 -0.00002 -0.00006 -0.00015 -0.00021 1.88085 A5 1.88106 -0.00002 -0.00006 -0.00015 -0.00021 1.88085 A6 1.83636 0.00001 0.00004 0.00004 0.00008 1.83645 A7 2.04799 0.00003 0.00013 0.00002 0.00015 2.04814 A8 1.90294 0.00000 -0.00003 0.00012 0.00009 1.90303 A9 1.90294 0.00000 -0.00003 0.00012 0.00009 1.90303 A10 1.88106 -0.00002 -0.00006 -0.00015 -0.00021 1.88085 A11 1.88106 -0.00002 -0.00006 -0.00015 -0.00021 1.88085 A12 1.83636 0.00001 0.00004 0.00004 0.00008 1.83645 A13 1.95694 -0.00002 -0.00001 -0.00009 -0.00011 1.95683 A14 1.92118 0.00000 0.00004 -0.00005 -0.00001 1.92117 A15 1.92118 0.00000 0.00004 -0.00005 -0.00001 1.92117 A16 1.90448 0.00001 -0.00003 0.00011 0.00008 1.90456 A17 1.90448 0.00001 -0.00003 0.00011 0.00008 1.90456 A18 1.85253 0.00000 0.00000 -0.00001 -0.00001 1.85251 A19 1.94481 -0.00001 -0.00001 -0.00010 -0.00011 1.94471 A20 1.94099 0.00000 -0.00003 0.00002 -0.00001 1.94099 A21 1.94099 0.00000 -0.00003 0.00002 -0.00001 1.94099 A22 1.87942 0.00001 0.00002 0.00001 0.00004 1.87946 A23 1.87942 0.00001 0.00002 0.00001 0.00004 1.87946 A24 1.87504 0.00000 0.00001 0.00004 0.00005 1.87509 A25 1.95694 -0.00002 -0.00001 -0.00009 -0.00011 1.95683 A26 1.92118 0.00000 0.00004 -0.00005 -0.00001 1.92117 A27 1.92118 0.00000 0.00004 -0.00005 -0.00001 1.92117 A28 1.90448 0.00001 -0.00003 0.00011 0.00008 1.90456 A29 1.90448 0.00001 -0.00003 0.00011 0.00008 1.90456 A30 1.85253 0.00000 0.00000 -0.00001 -0.00001 1.85251 A31 1.94481 -0.00001 -0.00001 -0.00010 -0.00011 1.94471 A32 1.94099 0.00000 -0.00003 0.00002 -0.00001 1.94099 A33 1.94099 0.00000 -0.00003 0.00002 -0.00001 1.94099 A34 1.87942 0.00001 0.00002 0.00001 0.00004 1.87946 A35 1.87942 0.00001 0.00002 0.00001 0.00004 1.87946 A36 1.87504 0.00000 0.00001 0.00004 0.00005 1.87509 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.14351 -0.00001 -0.00001 -0.00009 -0.00010 2.14341 D3 -2.14351 0.00001 0.00001 0.00009 0.00010 -2.14341 D4 2.14351 -0.00001 -0.00001 -0.00009 -0.00010 2.14341 D5 -1.99616 -0.00001 -0.00002 -0.00017 -0.00020 -1.99636 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.14351 0.00001 0.00001 0.00009 0.00010 -2.14341 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.99616 0.00001 0.00002 0.00017 0.00020 1.99636 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01806 0.00000 -0.00002 0.00004 0.00001 -1.01805 D12 1.01806 0.00000 0.00002 -0.00004 -0.00001 1.01805 D13 0.98692 -0.00001 -0.00001 -0.00005 -0.00005 0.98687 D14 3.11045 0.00000 -0.00003 -0.00001 -0.00004 3.11042 D15 -1.13661 -0.00001 0.00002 -0.00008 -0.00007 -1.13667 D16 -0.98692 0.00001 0.00001 0.00005 0.00005 -0.98687 D17 1.13661 0.00001 -0.00002 0.00008 0.00007 1.13667 D18 -3.11045 0.00000 0.00003 0.00001 0.00004 -3.11042 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01806 0.00000 -0.00002 0.00004 0.00001 -1.01805 D21 1.01806 0.00000 0.00002 -0.00004 -0.00001 1.01805 D22 0.98692 -0.00001 -0.00001 -0.00005 -0.00005 0.98687 D23 3.11045 0.00000 -0.00003 -0.00001 -0.00004 3.11042 D24 -1.13661 -0.00001 0.00002 -0.00008 -0.00007 -1.13667 D25 -0.98692 0.00001 0.00001 0.00005 0.00005 -0.98687 D26 1.13661 0.00001 -0.00002 0.00008 0.00007 1.13667 D27 -3.11045 0.00000 0.00003 0.00001 0.00004 -3.11042 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04450 0.00000 0.00001 -0.00004 -0.00003 -1.04452 D30 1.04450 0.00000 -0.00001 0.00004 0.00003 1.04452 D31 1.00853 0.00000 -0.00002 0.00005 0.00003 1.00856 D32 3.10562 0.00000 -0.00001 0.00001 0.00001 3.10563 D33 -1.08857 0.00000 -0.00002 0.00009 0.00006 -1.08851 D34 -1.00853 0.00000 0.00002 -0.00005 -0.00003 -1.00856 D35 1.08857 0.00000 0.00002 -0.00009 -0.00006 1.08851 D36 -3.10562 0.00000 0.00001 -0.00001 -0.00001 -3.10563 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04450 0.00000 0.00001 -0.00004 -0.00003 -1.04452 D39 1.04450 0.00000 -0.00001 0.00004 0.00003 1.04452 D40 1.00853 0.00000 -0.00002 0.00005 0.00003 1.00856 D41 3.10562 0.00000 -0.00001 0.00001 0.00001 3.10563 D42 -1.08857 0.00000 -0.00002 0.00009 0.00006 -1.08851 D43 -1.00853 0.00000 0.00002 -0.00005 -0.00003 -1.00856 D44 1.08857 0.00000 0.00002 -0.00009 -0.00006 1.08851 D45 -3.10562 0.00000 0.00001 -0.00001 -0.00001 -3.10563 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-4.056065D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.561 -DE/DX = -0.0001 ! ! R2 R(1,12) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! R14 R(12,13) 1.5324 -DE/DX = 0.0 ! ! R15 R(12,17) 1.0978 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0978 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0961 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0972 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 117.3414 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.0305 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.0305 -DE/DX = 0.0 ! ! A4 A(12,1,19) 107.7766 -DE/DX = 0.0 ! ! A5 A(12,1,20) 107.7766 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.2158 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3414 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.0305 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.0305 -DE/DX = 0.0 ! ! A10 A(3,2,10) 107.7766 -DE/DX = 0.0 ! ! A11 A(3,2,11) 107.7766 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.2158 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1244 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.0756 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.0756 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.1189 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.1189 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.1419 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4297 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2108 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2108 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6827 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6827 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4322 -DE/DX = 0.0 ! ! A25 A(1,12,13) 112.1244 -DE/DX = 0.0 ! ! A26 A(1,12,17) 110.0756 -DE/DX = 0.0 ! ! A27 A(1,12,18) 110.0756 -DE/DX = 0.0 ! ! A28 A(13,12,17) 109.1189 -DE/DX = 0.0 ! ! A29 A(13,12,18) 109.1189 -DE/DX = 0.0 ! ! A30 A(17,12,18) 106.1419 -DE/DX = 0.0 ! ! A31 A(12,13,14) 111.4297 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.2108 -DE/DX = 0.0 ! ! A33 A(12,13,16) 111.2108 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6827 -DE/DX = 0.0 ! ! A35 A(14,13,16) 107.6827 -DE/DX = 0.0 ! ! A36 A(15,13,16) 107.4322 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 122.8142 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -122.8142 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 122.8142 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) -114.3715 -DE/DX = 0.0 ! ! D6 D(19,1,2,11) 0.0 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -122.8142 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) 0.0 -DE/DX = 0.0 ! ! D9 D(20,1,2,11) 114.3715 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,12,17) -58.3307 -DE/DX = 0.0 ! ! D12 D(2,1,12,18) 58.3307 -DE/DX = 0.0 ! ! D13 D(19,1,12,13) 56.5466 -DE/DX = 0.0 ! ! D14 D(19,1,12,17) 178.2159 -DE/DX = 0.0 ! ! D15 D(19,1,12,18) -65.1227 -DE/DX = 0.0 ! ! D16 D(20,1,12,13) -56.5466 -DE/DX = 0.0 ! ! D17 D(20,1,12,17) 65.1227 -DE/DX = 0.0 ! ! D18 D(20,1,12,18) -178.2159 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -58.3307 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) 58.3307 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) 56.5466 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) 178.2159 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) -65.1227 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) -56.5466 -DE/DX = 0.0 ! ! D26 D(11,2,3,8) 65.1227 -DE/DX = 0.0 ! ! D27 D(11,2,3,9) -178.2159 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -59.8452 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 59.8452 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 57.7843 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) 177.9391 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -62.3705 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -57.7843 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 62.3705 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) -177.9391 -DE/DX = 0.0 ! ! D37 D(1,12,13,14) 180.0 -DE/DX = 0.0 ! ! D38 D(1,12,13,15) -59.8452 -DE/DX = 0.0 ! ! D39 D(1,12,13,16) 59.8452 -DE/DX = 0.0 ! ! D40 D(17,12,13,14) 57.7843 -DE/DX = 0.0 ! ! D41 D(17,12,13,15) 177.9391 -DE/DX = 0.0 ! ! D42 D(17,12,13,16) -62.3705 -DE/DX = 0.0 ! ! D43 D(18,12,13,14) -57.7843 -DE/DX = 0.0 ! ! D44 D(18,12,13,15) 62.3705 -DE/DX = 0.0 ! ! D45 D(18,12,13,16) -177.9391 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123697 0.000000 -0.010502 2 6 0 0.123697 0.000000 1.550502 3 6 0 1.489190 0.000000 2.256534 4 6 0 1.349849 0.000000 3.782636 5 1 0 2.329542 0.000000 4.274227 6 1 0 0.802043 0.884466 4.131246 7 1 0 0.802043 -0.884466 4.131246 8 1 0 2.072582 -0.877596 1.948729 9 1 0 2.072582 0.877596 1.948729 10 1 0 -0.439023 0.872694 1.908665 11 1 0 -0.439023 -0.872694 1.908665 12 6 0 1.489190 0.000000 -0.716534 13 6 0 1.349849 0.000000 -2.242636 14 1 0 2.329542 0.000000 -2.734227 15 1 0 0.802043 -0.884466 -2.591246 16 1 0 0.802043 0.884466 -2.591246 17 1 0 2.072582 0.877596 -0.408729 18 1 0 2.072582 -0.877596 -0.408729 19 1 0 -0.439023 -0.872694 -0.368665 20 1 0 -0.439023 0.872694 -0.368665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561004 0.000000 3 C 2.646512 1.537222 0.000000 4 C 3.986395 2.546737 1.532450 0.000000 5 H 4.819197 3.504915 2.185698 1.096111 0.000000 6 H 4.289115 2.811169 2.183802 1.097223 1.770868 7 H 4.289115 2.811169 2.183802 1.097223 1.770868 8 H 2.899468 2.174146 1.097845 2.157714 2.498829 9 H 2.899468 2.174146 1.097845 2.157714 2.498829 10 H 2.182075 1.098421 2.144904 2.733756 3.744653 11 H 2.182075 1.098421 2.144904 2.733756 3.744653 12 C 1.537222 2.646512 2.973069 4.501327 5.061017 13 C 2.546737 3.986395 4.501327 6.025272 6.590091 14 H 3.504915 4.819197 5.061017 6.590091 7.008454 15 H 2.811169 4.289115 4.975482 6.458230 7.088741 16 H 2.811169 4.289115 4.975482 6.458230 7.088741 17 H 2.174146 2.899468 2.866034 4.342817 4.771402 18 H 2.174146 2.899468 2.866034 4.342817 4.771402 19 H 1.098421 2.182075 3.372132 4.603798 5.475673 20 H 1.098421 2.182075 3.372132 4.603798 5.475673 6 7 8 9 10 6 H 0.000000 7 H 1.768931 0.000000 8 H 3.079368 2.525410 0.000000 9 H 2.525410 3.079368 1.755191 0.000000 10 H 2.545633 3.093173 3.061581 2.511929 0.000000 11 H 3.093173 2.545633 2.511929 3.061581 1.745388 12 C 4.975482 4.975482 2.866034 2.866034 3.372132 13 C 6.458230 6.458230 4.342817 4.342817 4.603798 14 H 7.088741 7.088741 4.771402 4.771402 5.475673 15 H 6.951331 6.722491 4.714412 5.032941 4.987690 16 H 6.722491 6.951331 5.032941 4.714412 4.667931 17 H 4.714412 5.032941 2.939099 2.357458 3.417382 18 H 5.032941 4.714412 2.357458 2.939099 3.839530 19 H 4.987690 4.667931 3.417382 3.839530 2.869253 20 H 4.667931 4.987690 3.839530 3.417382 2.277330 11 12 13 14 15 11 H 0.000000 12 C 3.372132 0.000000 13 C 4.603798 1.532450 0.000000 14 H 5.475673 2.185698 1.096111 0.000000 15 H 4.667931 2.183802 1.097223 1.770868 0.000000 16 H 4.987690 2.183802 1.097223 1.770868 1.768931 17 H 3.839530 1.097845 2.157714 2.498829 3.079368 18 H 3.417382 1.097845 2.157714 2.498829 2.525410 19 H 2.277330 2.144904 2.733756 3.744653 2.545633 20 H 2.869253 2.144904 2.733756 3.744653 3.093173 16 17 18 19 20 16 H 0.000000 17 H 2.525410 0.000000 18 H 3.079368 1.755191 0.000000 19 H 3.093173 3.061581 2.511929 0.000000 20 H 2.545633 2.511929 3.061581 1.745388 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.780502 0.875389 2 6 0 0.000000 -0.780502 0.875389 3 6 0 0.000000 -1.486534 -0.490104 4 6 0 0.000000 -3.012636 -0.350762 5 1 0 0.000000 -3.504227 -1.330455 6 1 0 0.884466 -3.361246 0.197043 7 1 0 -0.884466 -3.361246 0.197043 8 1 0 -0.877596 -1.178729 -1.073495 9 1 0 0.877596 -1.178729 -1.073495 10 1 0 0.872694 -1.138665 1.438109 11 1 0 -0.872694 -1.138665 1.438109 12 6 0 0.000000 1.486534 -0.490104 13 6 0 0.000000 3.012636 -0.350762 14 1 0 0.000000 3.504227 -1.330455 15 1 0 -0.884466 3.361246 0.197043 16 1 0 0.884466 3.361246 0.197043 17 1 0 0.877596 1.178729 -1.073495 18 1 0 -0.877596 1.178729 -1.073495 19 1 0 -0.872694 1.138665 1.438109 20 1 0 0.872694 1.138665 1.438109 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5097710 1.3443360 1.2313765 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17532 -10.17531 -10.17423 -10.17406 -10.16965 Alpha occ. eigenvalues -- -10.16965 -0.79623 -0.75926 -0.70112 -0.63208 Alpha occ. eigenvalues -- -0.59850 -0.54882 -0.47125 -0.43873 -0.43112 Alpha occ. eigenvalues -- -0.40814 -0.39596 -0.39559 -0.35014 -0.34851 Alpha occ. eigenvalues -- -0.34698 -0.33674 -0.31250 -0.30678 -0.30058 Alpha virt. eigenvalues -- 0.08528 0.10942 0.11877 0.12393 0.14150 Alpha virt. eigenvalues -- 0.15390 0.16566 0.16853 0.17776 0.19035 Alpha virt. eigenvalues -- 0.20170 0.20744 0.21338 0.22084 0.23767 Alpha virt. eigenvalues -- 0.25243 0.26815 0.28760 0.32694 0.49666 Alpha virt. eigenvalues -- 0.49947 0.53449 0.54748 0.55815 0.57234 Alpha virt. eigenvalues -- 0.58610 0.61515 0.62931 0.68505 0.69319 Alpha virt. eigenvalues -- 0.69725 0.71479 0.74495 0.79048 0.82450 Alpha virt. eigenvalues -- 0.85024 0.85123 0.88201 0.88653 0.89819 Alpha virt. eigenvalues -- 0.90666 0.92699 0.93511 0.93863 0.94256 Alpha virt. eigenvalues -- 0.94822 0.96945 0.97828 0.99488 0.99526 Alpha virt. eigenvalues -- 1.04851 1.13906 1.33885 1.36805 1.40331 Alpha virt. eigenvalues -- 1.44537 1.47835 1.51901 1.54371 1.65430 Alpha virt. eigenvalues -- 1.76003 1.81014 1.85125 1.86332 1.91889 Alpha virt. eigenvalues -- 1.95964 1.96717 1.97898 2.00579 2.02686 Alpha virt. eigenvalues -- 2.05533 2.13068 2.13083 2.17079 2.22213 Alpha virt. eigenvalues -- 2.29261 2.31359 2.34343 2.35891 2.39605 Alpha virt. eigenvalues -- 2.40239 2.49262 2.56253 2.60903 2.65747 Alpha virt. eigenvalues -- 2.74666 2.82369 4.09957 4.20910 4.25919 Alpha virt. eigenvalues -- 4.38757 4.42855 4.62012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995390 0.350183 -0.036637 0.004137 -0.000138 -0.000024 2 C 0.350183 4.995390 0.396009 -0.044645 0.004234 -0.004451 3 C -0.036637 0.396009 4.941829 0.371457 -0.027986 -0.034553 4 C 0.004137 -0.044645 0.371457 5.073009 0.371383 0.376534 5 H -0.000138 0.004234 -0.027986 0.371383 0.579920 -0.031380 6 H -0.000024 -0.004451 -0.034553 0.376534 -0.031380 0.580348 7 H -0.000024 -0.004451 -0.034553 0.376534 -0.031380 -0.032926 8 H -0.003062 -0.039241 0.378998 -0.039131 -0.002534 0.005243 9 H -0.003062 -0.039241 0.378998 -0.039131 -0.002534 -0.004600 10 H -0.033730 0.375245 -0.042508 -0.003478 -0.000032 0.005704 11 H -0.033730 0.375245 -0.042508 -0.003478 -0.000032 -0.000481 12 C 0.396009 -0.036637 -0.009386 0.000282 0.000006 0.000006 13 C -0.044645 0.004137 0.000282 -0.000007 0.000000 0.000000 14 H 0.004234 -0.000138 0.000006 0.000000 0.000000 0.000000 15 H -0.004451 -0.000024 0.000006 0.000000 0.000000 0.000000 16 H -0.004451 -0.000024 0.000006 0.000000 0.000000 0.000000 17 H -0.039241 -0.003062 0.001007 -0.000031 0.000004 0.000001 18 H -0.039241 -0.003062 0.001007 -0.000031 0.000004 -0.000001 19 H 0.375245 -0.033730 0.002212 -0.000091 0.000002 0.000001 20 H 0.375245 -0.033730 0.002212 -0.000091 0.000002 -0.000009 7 8 9 10 11 12 1 C -0.000024 -0.003062 -0.003062 -0.033730 -0.033730 0.396009 2 C -0.004451 -0.039241 -0.039241 0.375245 0.375245 -0.036637 3 C -0.034553 0.378998 0.378998 -0.042508 -0.042508 -0.009386 4 C 0.376534 -0.039131 -0.039131 -0.003478 -0.003478 0.000282 5 H -0.031380 -0.002534 -0.002534 -0.000032 -0.000032 0.000006 6 H -0.032926 0.005243 -0.004600 0.005704 -0.000481 0.000006 7 H 0.580348 -0.004600 0.005243 -0.000481 0.005704 0.000006 8 H -0.004600 0.608921 -0.041274 0.006036 -0.005708 0.001007 9 H 0.005243 -0.041274 0.608921 -0.005708 0.006036 0.001007 10 H -0.000481 0.006036 -0.005708 0.615297 -0.040964 0.002212 11 H 0.005704 -0.005708 0.006036 -0.040964 0.615297 0.002212 12 C 0.000006 0.001007 0.001007 0.002212 0.002212 4.941829 13 C 0.000000 -0.000031 -0.000031 -0.000091 -0.000091 0.371457 14 H 0.000000 0.000004 0.000004 0.000002 0.000002 -0.027986 15 H 0.000000 0.000001 -0.000001 0.000001 -0.000009 -0.034553 16 H 0.000000 -0.000001 0.000001 -0.000009 0.000001 -0.034553 17 H -0.000001 0.000171 0.001786 0.000402 -0.000113 0.378998 18 H 0.000001 0.001786 0.000171 -0.000113 0.000402 0.378998 19 H -0.000009 0.000402 -0.000113 0.004267 -0.011674 -0.042508 20 H 0.000001 -0.000113 0.000402 -0.011674 0.004267 -0.042508 13 14 15 16 17 18 1 C -0.044645 0.004234 -0.004451 -0.004451 -0.039241 -0.039241 2 C 0.004137 -0.000138 -0.000024 -0.000024 -0.003062 -0.003062 3 C 0.000282 0.000006 0.000006 0.000006 0.001007 0.001007 4 C -0.000007 0.000000 0.000000 0.000000 -0.000031 -0.000031 5 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000004 6 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000001 7 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 8 H -0.000031 0.000004 0.000001 -0.000001 0.000171 0.001786 9 H -0.000031 0.000004 -0.000001 0.000001 0.001786 0.000171 10 H -0.000091 0.000002 0.000001 -0.000009 0.000402 -0.000113 11 H -0.000091 0.000002 -0.000009 0.000001 -0.000113 0.000402 12 C 0.371457 -0.027986 -0.034553 -0.034553 0.378998 0.378998 13 C 5.073009 0.371383 0.376534 0.376534 -0.039131 -0.039131 14 H 0.371383 0.579920 -0.031380 -0.031380 -0.002534 -0.002534 15 H 0.376534 -0.031380 0.580348 -0.032926 0.005243 -0.004600 16 H 0.376534 -0.031380 -0.032926 0.580348 -0.004600 0.005243 17 H -0.039131 -0.002534 0.005243 -0.004600 0.608921 -0.041274 18 H -0.039131 -0.002534 -0.004600 0.005243 -0.041274 0.608921 19 H -0.003478 -0.000032 0.005704 -0.000481 0.006036 -0.005708 20 H -0.003478 -0.000032 -0.000481 0.005704 -0.005708 0.006036 19 20 1 C 0.375245 0.375245 2 C -0.033730 -0.033730 3 C 0.002212 0.002212 4 C -0.000091 -0.000091 5 H 0.000002 0.000002 6 H 0.000001 -0.000009 7 H -0.000009 0.000001 8 H 0.000402 -0.000113 9 H -0.000113 0.000402 10 H 0.004267 -0.011674 11 H -0.011674 0.004267 12 C -0.042508 -0.042508 13 C -0.003478 -0.003478 14 H -0.000032 -0.000032 15 H 0.005704 -0.000481 16 H -0.000481 0.005704 17 H 0.006036 -0.005708 18 H -0.005708 0.006036 19 H 0.615297 -0.040964 20 H -0.040964 0.615297 Mulliken charges: 1 1 C -0.258006 2 C -0.258006 3 C -0.245898 4 C -0.443223 5 H 0.140461 6 H 0.140587 7 H 0.140587 8 H 0.133125 9 H 0.133125 10 H 0.129621 11 H 0.129621 12 C -0.245898 13 C -0.443223 14 H 0.140461 15 H 0.140587 16 H 0.140587 17 H 0.133125 18 H 0.133125 19 H 0.129621 20 H 0.129621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001237 2 C 0.001237 3 C 0.020352 4 C -0.021589 12 C 0.020352 13 C -0.021589 Electronic spatial extent (au): = 1030.6467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0347 Tot= 0.0347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7006 YY= -42.6139 ZZ= -41.5100 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9076 YY= -1.0057 ZZ= 0.0982 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2928 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8209 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3292 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.3123 YYYY= -1186.1367 ZZZZ= -190.8832 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -203.1287 XXZZ= -43.7336 YYZZ= -220.4688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.468069636633D+02 E-N=-1.040547979549D+03 KE= 2.346128418136D+02 Symmetry A1 KE= 1.122793708586D+02 Symmetry A2 KE= 6.154918162996D+00 Symmetry B1 KE= 5.633989293728D+00 Symmetry B2 KE= 1.105445634983D+02 B after Tr= -0.022255 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 C,1,B11,2,A10,3,D9,0 C,12,B12,1,A11,2,D10,0 H,13,B13,12,A12,1,D11,0 H,13,B14,12,A13,1,D12,0 H,13,B15,12,A14,1,D13,0 H,12,B16,1,A15,2,D14,0 H,12,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.56100439 B2=1.53722239 B3=1.53244962 B4=1.0961114 B5=1.09722334 B6=1.09722334 B7=1.09784531 B8=1.09784531 B9=1.098421 B10=1.098421 B11=1.53722239 B12=1.53244962 B13=1.0961114 B14=1.09722334 B15=1.09722334 B16=1.09784531 B17=1.09784531 B18=1.098421 B19=1.098421 A1=117.34135233 A2=112.12440463 A3=111.42968529 A4=111.21081987 A5=111.21081987 A6=110.07563122 A7=110.07563122 A8=109.0304561 A9=109.0304561 A10=117.34135233 A11=112.12440463 A12=111.42968529 A13=111.21081987 A14=111.21081987 A15=110.07563122 A16=110.07563122 A17=109.0304561 A18=109.0304561 D1=180. D2=180. D3=-59.84517248 D4=59.84517248 D5=-58.3306633 D6=58.3306633 D7=122.81424087 D8=-122.81424087 D9=0. D10=180. D11=180. D12=-59.84517248 D13=59.84517248 D14=-58.3306633 D15=58.3306633 D16=122.81424087 D17=-122.81424087 1\1\GINC-COMPUTE-0-9\FOpt\RB3LYP\6-31G(d)\C6H14\BESSELMAN\25-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H14 syn hexane\\0,1 \C,0.1236969126,0.,-0.0105021968\C,0.1236969126,0.,1.5505021968\C,1.48 91900034,0.,2.2565342664\C,1.349848724,0.,3.7826357816\H,2.3295415924, 0.,4.2742271551\H,0.8020432036,0.8844655939,4.1312455779\H,0.802043203 6,-0.8844655939,4.1312455779\H,2.0725818153,-0.8775957214,1.9487290272 \H,2.0725818153,0.8775957214,1.9487290272\H,-0.4390228947,0.8726937806 ,1.9086651085\H,-0.4390228947,-0.8726937806,1.9086651085\C,1.489190003 4,0.,-0.7165342664\C,1.349848724,0.,-2.2426357816\H,2.3295415924,0.,-2 .7342271551\H,0.8020432036,-0.8844655939,-2.5912455779\H,0.8020432036, 0.8844655939,-2.5912455779\H,2.0725818153,0.8775957214,-0.4087290272\H ,2.0725818153,-0.8775957214,-0.4087290272\H,-0.4390228947,-0.872693780 6,-0.3686651085\H,-0.4390228947,0.8726937806,-0.3686651085\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-237.0764316\RMSD=2.965e-09\RMSF=2.242e-0 5\Dipole=0.0136614,0.,0.\Quadrupole=0.0729913,0.6747527,-0.7477441,0., 0.,0.\PG=C02V [SGV(C6H2),X(H12)]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 1 minutes 4.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:22:37 2017. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/113988/Gau-8614.chk" ---------------- C6H14 syn hexane ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1236969126,0.,-0.0105021968 C,0,0.1236969126,0.,1.5505021968 C,0,1.4891900034,0.,2.2565342664 C,0,1.349848724,0.,3.7826357816 H,0,2.3295415924,0.,4.2742271551 H,0,0.8020432036,0.8844655939,4.1312455779 H,0,0.8020432036,-0.8844655939,4.1312455779 H,0,2.0725818153,-0.8775957214,1.9487290272 H,0,2.0725818153,0.8775957214,1.9487290272 H,0,-0.4390228947,0.8726937806,1.9086651085 H,0,-0.4390228947,-0.8726937806,1.9086651085 C,0,1.4891900034,0.,-0.7165342664 C,0,1.349848724,0.,-2.2426357816 H,0,2.3295415924,0.,-2.7342271551 H,0,0.8020432036,-0.8844655939,-2.5912455779 H,0,0.8020432036,0.8844655939,-2.5912455779 H,0,2.0725818153,0.8775957214,-0.4087290272 H,0,2.0725818153,-0.8775957214,-0.4087290272 H,0,-0.4390228947,-0.8726937806,-0.3686651085 H,0,-0.4390228947,0.8726937806,-0.3686651085 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.561 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.5372 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5372 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0984 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5324 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0978 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0972 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.5324 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0978 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 117.3414 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.0305 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.0305 calculate D2E/DX2 analytically ! ! A4 A(12,1,19) 107.7766 calculate D2E/DX2 analytically ! ! A5 A(12,1,20) 107.7766 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 105.2158 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.3414 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.0305 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.0305 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 107.7766 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 107.7766 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 105.2158 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1244 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 110.0756 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 110.0756 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.1189 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.1189 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.1419 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4297 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.2108 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.2108 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.6827 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.6827 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.4322 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 112.1244 calculate D2E/DX2 analytically ! ! A26 A(1,12,17) 110.0756 calculate D2E/DX2 analytically ! ! A27 A(1,12,18) 110.0756 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 109.1189 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 109.1189 calculate D2E/DX2 analytically ! ! A30 A(17,12,18) 106.1419 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 111.4297 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 111.2108 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 111.2108 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6827 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 107.6827 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 107.4322 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) 122.8142 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) -122.8142 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 122.8142 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,10) -114.3715 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -122.8142 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,11) 114.3715 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,17) -58.3307 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,18) 58.3307 calculate D2E/DX2 analytically ! ! D13 D(19,1,12,13) 56.5466 calculate D2E/DX2 analytically ! ! D14 D(19,1,12,17) 178.2159 calculate D2E/DX2 analytically ! ! D15 D(19,1,12,18) -65.1227 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,13) -56.5466 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,17) 65.1227 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,18) -178.2159 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -58.3307 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,9) 58.3307 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,4) 56.5466 calculate D2E/DX2 analytically ! ! D23 D(10,2,3,8) 178.2159 calculate D2E/DX2 analytically ! ! D24 D(10,2,3,9) -65.1227 calculate D2E/DX2 analytically ! ! D25 D(11,2,3,4) -56.5466 calculate D2E/DX2 analytically ! ! D26 D(11,2,3,8) 65.1227 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,9) -178.2159 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) -59.8452 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) 59.8452 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 57.7843 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,6) 177.9391 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,7) -62.3705 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,5) -57.7843 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) 62.3705 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,7) -177.9391 calculate D2E/DX2 analytically ! ! D37 D(1,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D38 D(1,12,13,15) -59.8452 calculate D2E/DX2 analytically ! ! D39 D(1,12,13,16) 59.8452 calculate D2E/DX2 analytically ! ! D40 D(17,12,13,14) 57.7843 calculate D2E/DX2 analytically ! ! D41 D(17,12,13,15) 177.9391 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,16) -62.3705 calculate D2E/DX2 analytically ! ! D43 D(18,12,13,14) -57.7843 calculate D2E/DX2 analytically ! ! D44 D(18,12,13,15) 62.3705 calculate D2E/DX2 analytically ! ! D45 D(18,12,13,16) -177.9391 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123697 0.000000 -0.010502 2 6 0 0.123697 0.000000 1.550502 3 6 0 1.489190 0.000000 2.256534 4 6 0 1.349849 0.000000 3.782636 5 1 0 2.329542 0.000000 4.274227 6 1 0 0.802043 0.884466 4.131246 7 1 0 0.802043 -0.884466 4.131246 8 1 0 2.072582 -0.877596 1.948729 9 1 0 2.072582 0.877596 1.948729 10 1 0 -0.439023 0.872694 1.908665 11 1 0 -0.439023 -0.872694 1.908665 12 6 0 1.489190 0.000000 -0.716534 13 6 0 1.349849 0.000000 -2.242636 14 1 0 2.329542 0.000000 -2.734227 15 1 0 0.802043 -0.884466 -2.591246 16 1 0 0.802043 0.884466 -2.591246 17 1 0 2.072582 0.877596 -0.408729 18 1 0 2.072582 -0.877596 -0.408729 19 1 0 -0.439023 -0.872694 -0.368665 20 1 0 -0.439023 0.872694 -0.368665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561004 0.000000 3 C 2.646512 1.537222 0.000000 4 C 3.986395 2.546737 1.532450 0.000000 5 H 4.819197 3.504915 2.185698 1.096111 0.000000 6 H 4.289115 2.811169 2.183802 1.097223 1.770868 7 H 4.289115 2.811169 2.183802 1.097223 1.770868 8 H 2.899468 2.174146 1.097845 2.157714 2.498829 9 H 2.899468 2.174146 1.097845 2.157714 2.498829 10 H 2.182075 1.098421 2.144904 2.733756 3.744653 11 H 2.182075 1.098421 2.144904 2.733756 3.744653 12 C 1.537222 2.646512 2.973069 4.501327 5.061017 13 C 2.546737 3.986395 4.501327 6.025272 6.590091 14 H 3.504915 4.819197 5.061017 6.590091 7.008454 15 H 2.811169 4.289115 4.975482 6.458230 7.088741 16 H 2.811169 4.289115 4.975482 6.458230 7.088741 17 H 2.174146 2.899468 2.866034 4.342817 4.771402 18 H 2.174146 2.899468 2.866034 4.342817 4.771402 19 H 1.098421 2.182075 3.372132 4.603798 5.475673 20 H 1.098421 2.182075 3.372132 4.603798 5.475673 6 7 8 9 10 6 H 0.000000 7 H 1.768931 0.000000 8 H 3.079368 2.525410 0.000000 9 H 2.525410 3.079368 1.755191 0.000000 10 H 2.545633 3.093173 3.061581 2.511929 0.000000 11 H 3.093173 2.545633 2.511929 3.061581 1.745388 12 C 4.975482 4.975482 2.866034 2.866034 3.372132 13 C 6.458230 6.458230 4.342817 4.342817 4.603798 14 H 7.088741 7.088741 4.771402 4.771402 5.475673 15 H 6.951331 6.722491 4.714412 5.032941 4.987690 16 H 6.722491 6.951331 5.032941 4.714412 4.667931 17 H 4.714412 5.032941 2.939099 2.357458 3.417382 18 H 5.032941 4.714412 2.357458 2.939099 3.839530 19 H 4.987690 4.667931 3.417382 3.839530 2.869253 20 H 4.667931 4.987690 3.839530 3.417382 2.277330 11 12 13 14 15 11 H 0.000000 12 C 3.372132 0.000000 13 C 4.603798 1.532450 0.000000 14 H 5.475673 2.185698 1.096111 0.000000 15 H 4.667931 2.183802 1.097223 1.770868 0.000000 16 H 4.987690 2.183802 1.097223 1.770868 1.768931 17 H 3.839530 1.097845 2.157714 2.498829 3.079368 18 H 3.417382 1.097845 2.157714 2.498829 2.525410 19 H 2.277330 2.144904 2.733756 3.744653 2.545633 20 H 2.869253 2.144904 2.733756 3.744653 3.093173 16 17 18 19 20 16 H 0.000000 17 H 2.525410 0.000000 18 H 3.079368 1.755191 0.000000 19 H 3.093173 3.061581 2.511929 0.000000 20 H 2.545633 2.511929 3.061581 1.745388 0.000000 Stoichiometry C6H14 Framework group C2V[SGV(C6H2),X(H12)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.780502 0.875389 2 6 0 0.000000 -0.780502 0.875389 3 6 0 0.000000 -1.486534 -0.490104 4 6 0 0.000000 -3.012636 -0.350762 5 1 0 0.000000 -3.504227 -1.330455 6 1 0 0.884466 -3.361246 0.197043 7 1 0 -0.884466 -3.361246 0.197043 8 1 0 -0.877596 -1.178729 -1.073495 9 1 0 0.877596 -1.178729 -1.073495 10 1 0 0.872694 -1.138665 1.438109 11 1 0 -0.872694 -1.138665 1.438109 12 6 0 0.000000 1.486534 -0.490104 13 6 0 0.000000 3.012636 -0.350762 14 1 0 0.000000 3.504227 -1.330455 15 1 0 -0.884466 3.361246 0.197043 16 1 0 0.884466 3.361246 0.197043 17 1 0 0.877596 1.178729 -1.073495 18 1 0 -0.877596 1.178729 -1.073495 19 1 0 -0.872694 1.138665 1.438109 20 1 0 0.872694 1.138665 1.438109 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5097710 1.3443360 1.2313765 Standard basis: 6-31G(d) (6D, 7F) There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 18 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 41 symmetry adapted cartesian basis functions of B2 symmetry. There are 41 symmetry adapted basis functions of A1 symmetry. There are 18 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 246.8069636633 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 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= 118 RedAO= T EigKep= 3.25D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 Initial guess from the checkpoint file: "/scratch/webmo-13362/113988/Gau-8614.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) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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) = -237.076431638 A.U. after 1 cycles NFock= 1 Conv=0.69D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=30995570. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 9.69D-15 4.17D-09 XBig12= 3.76D+01 2.28D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.69D-15 4.17D-09 XBig12= 1.70D+00 2.27D-01. 24 vectors produced by pass 2 Test12= 9.69D-15 4.17D-09 XBig12= 1.22D-01 6.74D-02. 24 vectors produced by pass 3 Test12= 9.69D-15 4.17D-09 XBig12= 1.98D-03 7.36D-03. 24 vectors produced by pass 4 Test12= 9.69D-15 4.17D-09 XBig12= 7.32D-06 3.64D-04. 21 vectors produced by pass 5 Test12= 9.69D-15 4.17D-09 XBig12= 2.59D-08 3.20D-05. 6 vectors produced by pass 6 Test12= 9.69D-15 4.17D-09 XBig12= 3.38D-11 7.67D-07. 3 vectors produced by pass 7 Test12= 9.69D-15 4.17D-09 XBig12= 4.33D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 with 24 vectors. Isotropic polarizability for W= 0.000000 65.01 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 (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17532 -10.17531 -10.17423 -10.17406 -10.16965 Alpha occ. eigenvalues -- -10.16965 -0.79623 -0.75926 -0.70112 -0.63208 Alpha occ. eigenvalues -- -0.59850 -0.54882 -0.47125 -0.43873 -0.43112 Alpha occ. eigenvalues -- -0.40814 -0.39596 -0.39559 -0.35014 -0.34851 Alpha occ. eigenvalues -- -0.34698 -0.33674 -0.31250 -0.30678 -0.30058 Alpha virt. eigenvalues -- 0.08528 0.10942 0.11877 0.12393 0.14150 Alpha virt. eigenvalues -- 0.15390 0.16566 0.16853 0.17776 0.19035 Alpha virt. eigenvalues -- 0.20170 0.20744 0.21338 0.22084 0.23767 Alpha virt. eigenvalues -- 0.25243 0.26815 0.28760 0.32694 0.49666 Alpha virt. eigenvalues -- 0.49947 0.53449 0.54748 0.55815 0.57234 Alpha virt. eigenvalues -- 0.58610 0.61515 0.62931 0.68505 0.69319 Alpha virt. eigenvalues -- 0.69725 0.71479 0.74495 0.79048 0.82450 Alpha virt. eigenvalues -- 0.85024 0.85123 0.88201 0.88653 0.89819 Alpha virt. eigenvalues -- 0.90666 0.92699 0.93511 0.93863 0.94256 Alpha virt. eigenvalues -- 0.94822 0.96945 0.97828 0.99488 0.99526 Alpha virt. eigenvalues -- 1.04851 1.13906 1.33885 1.36805 1.40331 Alpha virt. eigenvalues -- 1.44537 1.47835 1.51901 1.54371 1.65430 Alpha virt. eigenvalues -- 1.76003 1.81014 1.85125 1.86332 1.91889 Alpha virt. eigenvalues -- 1.95964 1.96717 1.97898 2.00579 2.02686 Alpha virt. eigenvalues -- 2.05533 2.13068 2.13083 2.17079 2.22213 Alpha virt. eigenvalues -- 2.29261 2.31359 2.34343 2.35891 2.39605 Alpha virt. eigenvalues -- 2.40239 2.49262 2.56253 2.60903 2.65747 Alpha virt. eigenvalues -- 2.74666 2.82369 4.09957 4.20910 4.25919 Alpha virt. eigenvalues -- 4.38757 4.42855 4.62012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995390 0.350183 -0.036637 0.004137 -0.000138 -0.000024 2 C 0.350183 4.995390 0.396009 -0.044645 0.004234 -0.004451 3 C -0.036637 0.396009 4.941829 0.371457 -0.027986 -0.034553 4 C 0.004137 -0.044645 0.371457 5.073009 0.371383 0.376534 5 H -0.000138 0.004234 -0.027986 0.371383 0.579920 -0.031380 6 H -0.000024 -0.004451 -0.034553 0.376534 -0.031380 0.580348 7 H -0.000024 -0.004451 -0.034553 0.376534 -0.031380 -0.032926 8 H -0.003062 -0.039241 0.378998 -0.039131 -0.002534 0.005243 9 H -0.003062 -0.039241 0.378998 -0.039131 -0.002534 -0.004600 10 H -0.033730 0.375245 -0.042508 -0.003478 -0.000032 0.005704 11 H -0.033730 0.375245 -0.042508 -0.003478 -0.000032 -0.000481 12 C 0.396009 -0.036637 -0.009386 0.000282 0.000006 0.000006 13 C -0.044645 0.004137 0.000282 -0.000007 0.000000 0.000000 14 H 0.004234 -0.000138 0.000006 0.000000 0.000000 0.000000 15 H -0.004451 -0.000024 0.000006 0.000000 0.000000 0.000000 16 H -0.004451 -0.000024 0.000006 0.000000 0.000000 0.000000 17 H -0.039241 -0.003062 0.001007 -0.000031 0.000004 0.000001 18 H -0.039241 -0.003062 0.001007 -0.000031 0.000004 -0.000001 19 H 0.375245 -0.033730 0.002212 -0.000091 0.000002 0.000001 20 H 0.375245 -0.033730 0.002212 -0.000091 0.000002 -0.000009 7 8 9 10 11 12 1 C -0.000024 -0.003062 -0.003062 -0.033730 -0.033730 0.396009 2 C -0.004451 -0.039241 -0.039241 0.375245 0.375245 -0.036637 3 C -0.034553 0.378998 0.378998 -0.042508 -0.042508 -0.009386 4 C 0.376534 -0.039131 -0.039131 -0.003478 -0.003478 0.000282 5 H -0.031380 -0.002534 -0.002534 -0.000032 -0.000032 0.000006 6 H -0.032926 0.005243 -0.004600 0.005704 -0.000481 0.000006 7 H 0.580348 -0.004600 0.005243 -0.000481 0.005704 0.000006 8 H -0.004600 0.608921 -0.041274 0.006036 -0.005708 0.001007 9 H 0.005243 -0.041274 0.608921 -0.005708 0.006036 0.001007 10 H -0.000481 0.006036 -0.005708 0.615297 -0.040964 0.002212 11 H 0.005704 -0.005708 0.006036 -0.040964 0.615297 0.002212 12 C 0.000006 0.001007 0.001007 0.002212 0.002212 4.941829 13 C 0.000000 -0.000031 -0.000031 -0.000091 -0.000091 0.371457 14 H 0.000000 0.000004 0.000004 0.000002 0.000002 -0.027986 15 H 0.000000 0.000001 -0.000001 0.000001 -0.000009 -0.034553 16 H 0.000000 -0.000001 0.000001 -0.000009 0.000001 -0.034553 17 H -0.000001 0.000171 0.001786 0.000402 -0.000113 0.378998 18 H 0.000001 0.001786 0.000171 -0.000113 0.000402 0.378998 19 H -0.000009 0.000402 -0.000113 0.004267 -0.011674 -0.042508 20 H 0.000001 -0.000113 0.000402 -0.011674 0.004267 -0.042508 13 14 15 16 17 18 1 C -0.044645 0.004234 -0.004451 -0.004451 -0.039241 -0.039241 2 C 0.004137 -0.000138 -0.000024 -0.000024 -0.003062 -0.003062 3 C 0.000282 0.000006 0.000006 0.000006 0.001007 0.001007 4 C -0.000007 0.000000 0.000000 0.000000 -0.000031 -0.000031 5 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000004 6 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000001 7 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 8 H -0.000031 0.000004 0.000001 -0.000001 0.000171 0.001786 9 H -0.000031 0.000004 -0.000001 0.000001 0.001786 0.000171 10 H -0.000091 0.000002 0.000001 -0.000009 0.000402 -0.000113 11 H -0.000091 0.000002 -0.000009 0.000001 -0.000113 0.000402 12 C 0.371457 -0.027986 -0.034553 -0.034553 0.378998 0.378998 13 C 5.073009 0.371383 0.376534 0.376534 -0.039131 -0.039131 14 H 0.371383 0.579920 -0.031380 -0.031380 -0.002534 -0.002534 15 H 0.376534 -0.031380 0.580348 -0.032926 0.005243 -0.004600 16 H 0.376534 -0.031380 -0.032926 0.580348 -0.004600 0.005243 17 H -0.039131 -0.002534 0.005243 -0.004600 0.608921 -0.041274 18 H -0.039131 -0.002534 -0.004600 0.005243 -0.041274 0.608921 19 H -0.003478 -0.000032 0.005704 -0.000481 0.006036 -0.005708 20 H -0.003478 -0.000032 -0.000481 0.005704 -0.005708 0.006036 19 20 1 C 0.375245 0.375245 2 C -0.033730 -0.033730 3 C 0.002212 0.002212 4 C -0.000091 -0.000091 5 H 0.000002 0.000002 6 H 0.000001 -0.000009 7 H -0.000009 0.000001 8 H 0.000402 -0.000113 9 H -0.000113 0.000402 10 H 0.004267 -0.011674 11 H -0.011674 0.004267 12 C -0.042508 -0.042508 13 C -0.003478 -0.003478 14 H -0.000032 -0.000032 15 H 0.005704 -0.000481 16 H -0.000481 0.005704 17 H 0.006036 -0.005708 18 H -0.005708 0.006036 19 H 0.615297 -0.040964 20 H -0.040964 0.615297 Mulliken charges: 1 1 C -0.258006 2 C -0.258006 3 C -0.245898 4 C -0.443223 5 H 0.140461 6 H 0.140587 7 H 0.140587 8 H 0.133125 9 H 0.133125 10 H 0.129621 11 H 0.129621 12 C -0.245898 13 C -0.443223 14 H 0.140461 15 H 0.140587 16 H 0.140587 17 H 0.133125 18 H 0.133125 19 H 0.129621 20 H 0.129621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001237 2 C 0.001237 3 C 0.020352 4 C -0.021589 12 C 0.020352 13 C -0.021589 APT charges: 1 1 C 0.126239 2 C 0.126239 3 C 0.108668 4 C 0.104516 5 H -0.044207 6 H -0.033814 7 H -0.033814 8 H -0.050399 9 H -0.050399 10 H -0.063396 11 H -0.063396 12 C 0.108668 13 C 0.104516 14 H -0.044207 15 H -0.033814 16 H -0.033814 17 H -0.050399 18 H -0.050399 19 H -0.063396 20 H -0.063396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000552 2 C -0.000552 3 C 0.007871 4 C -0.007319 12 C 0.007871 13 C -0.007319 Electronic spatial extent (au): = 1030.6467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0347 Tot= 0.0347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7006 YY= -42.6139 ZZ= -41.5100 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9076 YY= -1.0057 ZZ= 0.0982 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2928 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8209 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3292 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.3123 YYYY= -1186.1367 ZZZZ= -190.8832 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -203.1287 XXZZ= -43.7336 YYZZ= -220.4688 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.468069636633D+02 E-N=-1.040547980060D+03 KE= 2.346128419456D+02 Symmetry A1 KE= 1.122793709011D+02 Symmetry A2 KE= 6.154918189204D+00 Symmetry B1 KE= 5.633989309622D+00 Symmetry B2 KE= 1.105445635456D+02 Exact polarizability: 57.576 0.000 76.465 0.000 0.000 60.974 Approx polarizability: 84.996 0.000 84.064 0.000 0.000 83.501 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 --- -176.0923 -17.7186 -1.1839 -0.0011 -0.0011 -0.0006 Low frequencies --- 14.8968 98.0897 137.1537 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9845345 0.7377131 0.7406315 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 B1 A2 Frequencies -- -176.0890 98.0892 137.1463 Red. masses -- 1.5126 1.9918 1.9102 Frc consts -- 0.0276 0.0113 0.0212 IR Inten -- 0.0000 0.0004 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 2 6 -0.11 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 3 6 0.10 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 4 6 0.00 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 5 1 0.07 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 6 1 -0.07 -0.05 0.09 0.32 0.15 -0.15 -0.23 -0.12 0.17 7 1 -0.07 0.05 -0.09 0.32 -0.15 0.15 -0.23 0.12 -0.17 8 1 0.21 0.04 -0.15 -0.22 -0.13 0.09 0.22 0.11 -0.07 9 1 0.21 -0.04 0.15 -0.22 0.13 -0.09 0.22 -0.11 0.07 10 1 -0.30 -0.12 0.22 -0.05 0.01 -0.03 0.22 0.13 -0.06 11 1 -0.30 0.12 -0.22 -0.05 -0.01 0.03 0.22 -0.13 0.06 12 6 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 13 6 0.00 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 14 1 -0.07 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 15 1 0.07 0.05 0.09 0.32 0.15 0.15 0.23 0.12 0.17 16 1 0.07 -0.05 -0.09 0.32 -0.15 -0.15 0.23 -0.12 -0.17 17 1 -0.21 -0.04 -0.15 -0.22 -0.13 -0.09 -0.22 -0.11 -0.07 18 1 -0.21 0.04 0.15 -0.22 0.13 0.09 -0.22 0.11 0.07 19 1 0.30 0.12 0.22 -0.05 0.01 0.03 -0.22 -0.13 -0.06 20 1 0.30 -0.12 -0.22 -0.05 -0.01 -0.03 -0.22 0.13 0.06 4 5 6 A1 A2 B1 Frequencies -- 160.8007 252.3255 258.7216 Red. masses -- 2.9010 1.0909 1.0941 Frc consts -- 0.0442 0.0409 0.0432 IR Inten -- 0.0181 0.0000 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.02 0.00 0.00 0.03 0.00 0.00 2 6 0.00 0.00 0.14 -0.02 0.00 0.00 0.03 0.00 0.00 3 6 0.00 0.13 0.07 -0.06 0.00 0.00 -0.05 0.00 0.00 4 6 0.00 0.11 -0.18 0.02 0.00 0.00 0.02 0.00 0.00 5 1 0.00 0.29 -0.27 0.44 0.00 0.00 0.42 0.00 0.00 6 1 0.00 0.01 -0.25 -0.16 0.08 0.33 -0.15 0.08 0.32 7 1 0.00 0.01 -0.25 -0.16 -0.08 -0.33 -0.15 -0.08 -0.32 8 1 0.00 0.20 0.11 -0.08 -0.04 0.02 -0.10 -0.03 0.05 9 1 0.00 0.20 0.11 -0.08 0.04 -0.02 -0.10 0.03 -0.05 10 1 0.00 -0.03 0.12 0.00 -0.01 -0.04 0.08 0.01 -0.07 11 1 0.00 -0.03 0.12 0.00 0.01 0.04 0.08 -0.01 0.07 12 6 0.00 -0.13 0.07 0.06 0.00 0.00 -0.05 0.00 0.00 13 6 0.00 -0.11 -0.18 -0.02 0.00 0.00 0.02 0.00 0.00 14 1 0.00 -0.29 -0.27 -0.44 0.00 0.00 0.42 0.00 0.00 15 1 0.00 -0.01 -0.25 0.16 -0.08 0.33 -0.15 0.08 -0.32 16 1 0.00 -0.01 -0.25 0.16 0.08 -0.33 -0.15 -0.08 0.32 17 1 0.00 -0.20 0.11 0.08 0.04 0.02 -0.10 -0.03 -0.05 18 1 0.00 -0.20 0.11 0.08 -0.04 -0.02 -0.10 0.03 0.05 19 1 0.00 0.03 0.12 0.00 0.01 -0.04 0.08 0.01 0.07 20 1 0.00 0.03 0.12 0.00 -0.01 0.04 0.08 -0.01 -0.07 7 8 9 B2 A1 B2 Frequencies -- 310.1458 328.4612 550.2931 Red. masses -- 2.5441 3.1030 3.4091 Frc consts -- 0.1442 0.1972 0.6083 IR Inten -- 0.3138 0.0614 0.2746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.15 0.00 -0.04 -0.05 0.00 0.26 0.10 2 6 0.00 0.02 0.15 0.00 0.04 -0.05 0.00 0.26 -0.10 3 6 0.00 -0.01 0.18 0.00 0.16 -0.08 0.00 -0.08 -0.05 4 6 0.00 -0.03 -0.11 0.00 0.21 0.11 0.00 -0.15 -0.04 5 1 0.00 0.21 -0.23 0.00 0.01 0.22 0.00 -0.03 -0.11 6 1 0.00 -0.17 -0.20 0.00 0.33 0.19 0.01 -0.22 -0.10 7 1 0.00 -0.17 -0.20 0.00 0.33 0.19 -0.01 -0.22 -0.10 8 1 0.01 0.06 0.21 -0.01 0.14 -0.08 0.01 -0.19 -0.13 9 1 -0.01 0.06 0.21 0.01 0.14 -0.08 -0.01 -0.19 -0.13 10 1 0.01 0.11 0.20 0.00 -0.01 -0.09 -0.01 0.27 -0.07 11 1 -0.01 0.11 0.20 0.00 -0.01 -0.09 0.01 0.27 -0.07 12 6 0.00 -0.01 -0.18 0.00 -0.16 -0.08 0.00 -0.08 0.05 13 6 0.00 -0.03 0.11 0.00 -0.21 0.11 0.00 -0.15 0.04 14 1 0.00 0.21 0.23 0.00 -0.01 0.22 0.00 -0.03 0.11 15 1 0.00 -0.17 0.20 0.00 -0.33 0.19 0.01 -0.22 0.10 16 1 0.00 -0.17 0.20 0.00 -0.33 0.19 -0.01 -0.22 0.10 17 1 0.01 0.06 -0.21 0.01 -0.14 -0.08 0.01 -0.19 0.13 18 1 -0.01 0.06 -0.21 -0.01 -0.14 -0.08 -0.01 -0.19 0.13 19 1 0.01 0.11 -0.20 0.00 0.01 -0.09 -0.01 0.27 0.07 20 1 -0.01 0.11 -0.20 0.00 0.01 -0.09 0.01 0.27 0.07 10 11 12 B1 A2 A1 Frequencies -- 731.8501 742.0843 837.2435 Red. masses -- 1.0658 1.1064 2.4196 Frc consts -- 0.3363 0.3590 0.9993 IR Inten -- 4.6347 0.0000 0.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.11 0.16 2 6 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 -0.11 0.16 3 6 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 -0.15 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.05 5 1 -0.02 0.00 0.00 0.06 0.00 0.00 0.00 -0.47 0.16 6 1 -0.05 -0.08 0.03 0.08 0.16 -0.04 -0.02 0.16 0.12 7 1 -0.05 0.08 -0.03 0.08 -0.16 0.04 0.02 0.16 0.12 8 1 -0.17 -0.07 0.26 0.20 0.12 -0.31 -0.01 0.10 -0.08 9 1 -0.17 0.07 -0.26 0.20 -0.12 0.31 0.01 0.10 -0.08 10 1 -0.20 -0.13 0.29 0.10 0.00 -0.22 0.01 -0.18 0.10 11 1 -0.20 0.13 -0.29 0.10 0.00 0.22 -0.01 -0.18 0.10 12 6 0.03 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 -0.15 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 14 1 -0.02 0.00 0.00 -0.06 0.00 0.00 0.00 0.47 0.16 15 1 -0.05 -0.08 -0.03 -0.08 -0.16 -0.04 0.02 -0.16 0.12 16 1 -0.05 0.08 0.03 -0.08 0.16 0.04 -0.02 -0.16 0.12 17 1 -0.17 -0.07 -0.26 -0.20 -0.12 -0.31 0.01 -0.10 -0.08 18 1 -0.17 0.07 0.26 -0.20 0.12 0.31 -0.01 -0.10 -0.08 19 1 -0.20 -0.13 -0.29 -0.10 0.00 -0.22 -0.01 0.18 0.10 20 1 -0.20 0.13 0.29 -0.10 0.00 0.22 0.01 0.18 0.10 13 14 15 B1 A2 B2 Frequencies -- 845.7851 895.1811 919.8633 Red. masses -- 1.1608 1.1788 1.6501 Frc consts -- 0.4892 0.5566 0.8226 IR Inten -- 1.1118 0.0000 1.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.07 0.00 0.00 0.00 -0.02 0.11 2 6 -0.06 0.00 0.00 0.07 0.00 0.00 0.00 -0.02 -0.11 3 6 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.08 4 6 0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.08 0.06 5 1 -0.14 0.00 0.00 0.15 0.00 0.00 0.00 0.50 -0.15 6 1 -0.11 -0.29 0.05 0.10 0.29 -0.04 0.03 -0.14 -0.13 7 1 -0.11 0.29 -0.05 0.10 -0.29 0.04 -0.03 -0.14 -0.13 8 1 -0.10 -0.23 0.10 0.02 0.26 0.09 0.00 -0.17 0.00 9 1 -0.10 0.23 -0.10 0.02 -0.26 -0.09 0.00 -0.17 0.00 10 1 0.11 0.18 -0.14 -0.08 -0.01 0.23 -0.01 -0.10 -0.15 11 1 0.11 -0.18 0.14 -0.08 0.01 -0.23 0.01 -0.10 -0.15 12 6 0.05 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.08 13 6 0.04 0.00 0.00 0.05 0.00 0.00 0.00 0.08 -0.06 14 1 -0.14 0.00 0.00 -0.15 0.00 0.00 0.00 0.50 0.15 15 1 -0.11 -0.29 -0.05 -0.10 -0.29 -0.04 0.03 -0.14 0.13 16 1 -0.11 0.29 0.05 -0.10 0.29 0.04 -0.03 -0.14 0.13 17 1 -0.10 -0.23 -0.10 -0.02 -0.26 0.09 0.00 -0.17 0.00 18 1 -0.10 0.23 0.10 -0.02 0.26 -0.09 0.00 -0.17 0.00 19 1 0.11 0.18 0.14 0.08 0.01 0.23 -0.01 -0.10 0.15 20 1 0.11 -0.18 -0.14 0.08 -0.01 -0.23 0.01 -0.10 0.15 16 17 18 A1 B2 B1 Frequencies -- 1013.3766 1039.3601 1063.8138 Red. masses -- 3.1982 2.7466 1.1781 Frc consts -- 1.9351 1.7481 0.7855 IR Inten -- 1.7204 0.2021 0.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.01 0.00 -0.02 0.08 -0.03 0.00 0.00 2 6 0.00 -0.19 0.01 0.00 -0.02 -0.08 -0.03 0.00 0.00 3 6 0.00 -0.18 0.00 0.00 0.20 0.05 0.06 0.00 0.00 4 6 0.00 0.17 0.02 0.00 -0.16 0.05 -0.05 0.00 0.00 5 1 0.00 0.36 -0.08 0.00 -0.06 0.00 0.11 0.00 0.00 6 1 0.02 0.11 -0.06 0.00 -0.26 -0.01 0.06 0.21 -0.04 7 1 -0.02 0.11 -0.06 0.00 -0.26 -0.01 0.06 -0.21 0.04 8 1 -0.01 -0.26 -0.04 0.00 0.29 0.10 -0.05 0.13 0.24 9 1 0.01 -0.26 -0.04 0.00 0.29 0.10 -0.05 -0.13 -0.24 10 1 0.01 -0.21 -0.01 0.00 -0.14 -0.16 0.06 0.33 0.06 11 1 -0.01 -0.21 -0.01 0.00 -0.14 -0.16 0.06 -0.33 -0.06 12 6 0.00 0.18 0.00 0.00 0.20 -0.05 0.06 0.00 0.00 13 6 0.00 -0.17 0.02 0.00 -0.16 -0.05 -0.05 0.00 0.00 14 1 0.00 -0.36 -0.08 0.00 -0.06 0.00 0.11 0.00 0.00 15 1 -0.02 -0.11 -0.06 0.00 -0.26 0.01 0.06 0.21 0.04 16 1 0.02 -0.11 -0.06 0.00 -0.26 0.01 0.06 -0.21 -0.04 17 1 0.01 0.26 -0.04 0.00 0.29 -0.10 -0.05 0.13 -0.24 18 1 -0.01 0.26 -0.04 0.00 0.29 -0.10 -0.05 -0.13 0.24 19 1 -0.01 0.21 -0.01 0.00 -0.14 0.16 0.06 0.33 -0.06 20 1 0.01 0.21 -0.01 0.00 -0.14 0.16 0.06 -0.33 0.06 19 20 21 A1 A1 B2 Frequencies -- 1084.1450 1107.2070 1154.6294 Red. masses -- 1.6443 2.8684 2.2427 Frc consts -- 1.1387 2.0718 1.7616 IR Inten -- 1.9872 0.0054 1.7453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 0.00 0.21 -0.13 0.00 0.02 0.14 2 6 0.00 -0.02 0.05 0.00 -0.21 -0.13 0.00 0.02 -0.14 3 6 0.00 0.09 -0.08 0.00 0.10 0.11 0.00 -0.06 0.15 4 6 0.00 -0.04 0.10 0.00 -0.06 0.01 0.00 0.02 -0.10 5 1 0.00 0.34 -0.10 0.00 -0.10 0.03 0.00 -0.34 0.09 6 1 0.04 -0.29 -0.12 -0.01 -0.04 0.04 -0.05 0.26 0.14 7 1 -0.04 -0.29 -0.12 0.01 -0.04 0.04 0.05 0.26 0.14 8 1 -0.01 -0.06 -0.15 -0.01 0.28 0.22 0.01 0.08 0.21 9 1 0.01 -0.06 -0.15 0.01 0.28 0.22 -0.01 0.08 0.21 10 1 0.01 -0.19 -0.07 0.02 -0.21 -0.16 -0.02 -0.02 -0.13 11 1 -0.01 -0.19 -0.07 -0.02 -0.21 -0.16 0.02 -0.02 -0.13 12 6 0.00 -0.09 -0.08 0.00 -0.10 0.11 0.00 -0.06 -0.15 13 6 0.00 0.04 0.10 0.00 0.06 0.01 0.00 0.02 0.10 14 1 0.00 -0.34 -0.10 0.00 0.10 0.03 0.00 -0.34 -0.09 15 1 -0.04 0.29 -0.12 0.01 0.04 0.04 -0.05 0.26 -0.14 16 1 0.04 0.29 -0.12 -0.01 0.04 0.04 0.05 0.26 -0.14 17 1 0.01 0.06 -0.15 0.01 -0.28 0.22 0.01 0.08 -0.21 18 1 -0.01 0.06 -0.15 -0.01 -0.28 0.22 -0.01 0.08 -0.21 19 1 -0.01 0.19 -0.07 -0.02 0.21 -0.16 -0.02 -0.02 0.13 20 1 0.01 0.19 -0.07 0.02 0.21 -0.16 0.02 -0.02 0.13 22 23 24 A2 B1 A2 Frequencies -- 1201.4102 1293.2873 1301.4600 Red. masses -- 1.7957 1.3257 1.2170 Frc consts -- 1.5271 1.3064 1.2145 IR Inten -- 0.0000 0.3012 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 2 6 -0.13 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 3 6 0.11 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 4 6 -0.08 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 5 1 0.14 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 6 1 0.06 0.24 -0.06 -0.05 -0.20 0.07 0.04 0.16 -0.06 7 1 0.06 -0.24 0.06 -0.05 0.20 -0.07 0.04 -0.16 0.06 8 1 -0.07 -0.07 0.24 0.05 0.31 -0.04 -0.01 -0.35 -0.10 9 1 -0.07 0.07 -0.24 0.05 -0.31 0.04 -0.01 0.35 0.10 10 1 0.08 0.25 -0.16 0.00 0.23 0.18 -0.02 -0.28 -0.04 11 1 0.08 -0.25 0.16 0.00 -0.23 -0.18 -0.02 0.28 0.04 12 6 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 13 6 0.08 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 14 1 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 15 1 -0.06 -0.24 -0.06 -0.05 -0.20 -0.07 -0.04 -0.16 -0.06 16 1 -0.06 0.24 0.06 -0.05 0.20 0.07 -0.04 0.16 0.06 17 1 0.07 0.07 0.24 0.05 0.31 0.04 0.01 0.35 -0.10 18 1 0.07 -0.07 -0.24 0.05 -0.31 -0.04 0.01 -0.35 0.10 19 1 -0.08 -0.25 -0.16 0.00 0.23 -0.18 0.02 0.28 -0.04 20 1 -0.08 0.25 0.16 0.00 -0.23 0.18 0.02 -0.28 0.04 25 26 27 B2 A1 A2 Frequencies -- 1334.1183 1335.4649 1339.3753 Red. masses -- 1.3471 1.2933 1.0426 Frc consts -- 1.4127 1.3589 1.1020 IR Inten -- 6.9684 0.0558 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 0.00 0.06 -0.01 -0.01 0.00 0.00 2 6 0.00 0.04 0.06 0.00 -0.06 -0.01 0.01 0.00 0.00 3 6 0.00 0.07 0.05 0.00 -0.03 -0.07 -0.04 0.00 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.00 0.00 5 1 0.00 -0.16 0.04 0.00 0.17 -0.04 -0.01 0.00 0.00 6 1 -0.05 0.01 0.05 0.05 -0.05 -0.07 0.00 0.05 0.00 7 1 0.05 0.01 0.05 -0.05 -0.05 -0.07 0.00 -0.05 0.00 8 1 0.00 -0.33 -0.17 -0.01 0.25 0.09 0.01 -0.22 -0.19 9 1 0.00 -0.33 -0.17 0.01 0.25 0.09 0.01 0.22 0.19 10 1 0.01 -0.26 -0.14 -0.01 0.31 0.23 0.00 0.34 0.23 11 1 -0.01 -0.26 -0.14 0.01 0.31 0.23 0.00 -0.34 -0.23 12 6 0.00 0.07 -0.05 0.00 0.03 -0.07 0.04 0.00 0.00 13 6 0.00 0.00 0.04 0.00 0.00 0.05 0.01 0.00 0.00 14 1 0.00 -0.16 -0.04 0.00 -0.17 -0.04 0.01 0.00 0.00 15 1 -0.05 0.01 -0.05 -0.05 0.05 -0.07 0.00 -0.05 0.00 16 1 0.05 0.01 -0.05 0.05 0.05 -0.07 0.00 0.05 0.00 17 1 0.00 -0.33 0.17 0.01 -0.25 0.09 -0.01 0.22 -0.19 18 1 0.00 -0.33 0.17 -0.01 -0.25 0.09 -0.01 -0.22 0.19 19 1 0.01 -0.26 0.14 0.01 -0.31 0.23 0.00 -0.34 0.23 20 1 -0.01 -0.26 0.14 -0.01 -0.31 0.23 0.00 0.34 -0.23 28 29 30 B1 A1 B2 Frequencies -- 1368.6206 1409.6409 1417.2746 Red. masses -- 1.0961 1.4365 1.5101 Frc consts -- 1.2096 1.6817 1.7872 IR Inten -- 0.0931 1.3460 1.3953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.09 -0.02 0.00 0.09 -0.07 2 6 -0.05 0.00 0.00 0.00 -0.09 -0.02 0.00 0.09 0.07 3 6 0.03 0.00 0.00 0.00 0.10 0.04 0.00 -0.09 -0.04 4 6 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.02 5 1 -0.02 0.00 0.00 0.00 -0.10 0.03 0.00 0.02 0.02 6 1 -0.01 -0.07 0.02 -0.05 -0.03 0.04 0.02 -0.04 -0.06 7 1 -0.01 0.07 -0.02 0.05 -0.03 0.04 -0.02 -0.04 -0.06 8 1 -0.01 0.30 0.22 0.00 -0.31 -0.18 0.01 0.25 0.12 9 1 -0.01 -0.30 -0.22 0.00 -0.31 -0.18 -0.01 0.25 0.12 10 1 0.00 -0.23 -0.23 0.00 0.25 0.18 0.01 -0.34 -0.21 11 1 0.00 0.23 0.23 0.00 0.25 0.18 -0.01 -0.34 -0.21 12 6 0.03 0.00 0.00 0.00 -0.10 0.04 0.00 -0.09 0.04 13 6 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 14 1 -0.02 0.00 0.00 0.00 0.10 0.03 0.00 0.02 -0.02 15 1 -0.01 -0.07 -0.02 0.05 0.03 0.04 0.02 -0.04 0.06 16 1 -0.01 0.07 0.02 -0.05 0.03 0.04 -0.02 -0.04 0.06 17 1 -0.01 0.30 -0.22 0.00 0.31 -0.18 0.01 0.25 -0.12 18 1 -0.01 -0.30 0.22 0.00 0.31 -0.18 -0.01 0.25 -0.12 19 1 0.00 -0.23 0.23 0.00 -0.25 0.18 0.01 -0.34 0.21 20 1 0.00 0.23 -0.23 0.00 -0.25 0.18 -0.01 -0.34 0.21 31 32 33 B2 A1 B2 Frequencies -- 1443.0187 1443.2827 1510.2575 Red. masses -- 1.2357 1.2431 1.0667 Frc consts -- 1.5161 1.5257 1.4335 IR Inten -- 1.4626 0.3848 1.1385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 3 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 -0.02 0.03 4 6 0.00 0.10 -0.01 0.00 -0.10 0.00 0.00 0.00 0.00 5 1 0.00 -0.34 0.20 0.00 0.34 -0.20 0.00 0.03 -0.01 6 1 -0.14 -0.37 -0.05 0.14 0.38 0.07 -0.04 -0.02 0.05 7 1 0.14 -0.37 -0.05 -0.14 0.38 0.07 0.04 -0.02 0.05 8 1 0.00 0.01 0.02 0.00 -0.04 -0.04 0.21 0.12 -0.23 9 1 0.00 0.01 0.02 0.00 -0.04 -0.04 -0.21 0.12 -0.23 10 1 0.00 0.05 0.02 -0.01 0.00 0.02 -0.23 -0.15 0.24 11 1 0.00 0.05 0.02 0.01 0.00 0.02 0.23 -0.15 0.24 12 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.03 13 6 0.00 0.10 0.01 0.00 0.10 0.00 0.00 0.00 0.00 14 1 0.00 -0.34 -0.20 0.00 -0.34 -0.20 0.00 0.03 0.01 15 1 -0.14 -0.37 0.05 -0.14 -0.38 0.07 -0.04 -0.02 -0.05 16 1 0.14 -0.37 0.05 0.14 -0.38 0.07 0.04 -0.02 -0.05 17 1 0.00 0.01 -0.02 0.00 0.04 -0.04 0.21 0.12 0.23 18 1 0.00 0.01 -0.02 0.00 0.04 -0.04 -0.21 0.12 0.23 19 1 0.00 0.05 -0.02 0.01 0.00 0.02 -0.23 -0.15 -0.24 20 1 0.00 0.05 -0.02 -0.01 0.00 0.02 0.23 -0.15 -0.24 34 35 36 B2 A1 B1 Frequencies -- 1522.0658 1526.7910 1531.7461 Red. masses -- 1.0632 1.0446 1.0409 Frc consts -- 1.4512 1.4347 1.4389 IR Inten -- 1.2331 1.5578 11.7142 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 -0.03 -0.04 0.00 0.00 5 1 0.00 -0.15 0.09 0.00 0.17 -0.10 0.50 0.00 0.00 6 1 0.17 0.06 -0.23 -0.20 -0.08 0.27 0.04 -0.25 -0.25 7 1 -0.17 0.06 -0.23 0.20 -0.08 0.27 0.04 0.25 0.25 8 1 -0.16 -0.11 0.16 0.20 0.15 -0.21 0.00 0.03 -0.01 9 1 0.16 -0.11 0.16 -0.20 0.15 -0.21 0.00 -0.03 0.01 10 1 -0.19 -0.12 0.19 -0.02 -0.02 0.03 0.00 0.01 0.01 11 1 0.19 -0.12 0.19 0.02 -0.02 0.03 0.00 -0.01 -0.01 12 6 0.00 0.02 0.02 0.00 0.02 0.02 -0.01 0.00 0.00 13 6 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.04 0.00 0.00 14 1 0.00 -0.15 -0.09 0.00 -0.17 -0.10 0.50 0.00 0.00 15 1 0.17 0.06 0.23 0.20 0.08 0.27 0.04 -0.25 0.25 16 1 -0.17 0.06 0.23 -0.20 0.08 0.27 0.04 0.25 -0.25 17 1 -0.16 -0.11 -0.16 -0.20 -0.15 -0.21 0.00 0.03 0.01 18 1 0.16 -0.11 -0.16 0.20 -0.15 -0.21 0.00 -0.03 -0.01 19 1 -0.19 -0.12 -0.19 0.02 0.02 0.03 0.00 0.01 -0.01 20 1 0.19 -0.12 -0.19 -0.02 0.02 0.03 0.00 -0.01 0.01 37 38 39 A2 A1 B2 Frequencies -- 1531.7734 1536.4797 1540.9028 Red. masses -- 1.0412 1.0815 1.0777 Frc consts -- 1.4394 1.5043 1.5076 IR Inten -- 0.0000 0.8677 0.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.02 -0.01 3 6 0.01 0.00 0.00 0.00 -0.01 0.04 0.00 0.01 -0.04 4 6 0.04 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 5 1 -0.50 0.00 0.00 0.00 -0.14 0.09 0.00 0.18 -0.11 6 1 -0.04 0.25 0.25 0.14 0.04 -0.20 -0.21 -0.08 0.28 7 1 -0.04 -0.25 -0.25 -0.14 0.04 -0.20 0.21 -0.08 0.28 8 1 0.00 -0.02 0.01 0.17 0.08 -0.18 -0.17 -0.07 0.18 9 1 0.00 0.02 -0.01 -0.17 0.08 -0.18 0.17 -0.07 0.18 10 1 0.00 -0.02 -0.01 -0.21 -0.15 0.21 -0.11 -0.09 0.11 11 1 0.00 0.02 0.01 0.21 -0.15 0.21 0.11 -0.09 0.11 12 6 -0.01 0.00 0.00 0.00 0.01 0.04 0.00 0.01 0.04 13 6 -0.04 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 14 1 0.50 0.00 0.00 0.00 0.14 0.09 0.00 0.18 0.11 15 1 0.04 -0.25 0.25 -0.14 -0.04 -0.20 -0.21 -0.08 -0.28 16 1 0.04 0.25 -0.25 0.14 -0.04 -0.20 0.21 -0.08 -0.28 17 1 0.00 0.02 0.01 -0.17 -0.08 -0.18 -0.17 -0.07 -0.18 18 1 0.00 -0.02 -0.01 0.17 -0.08 -0.18 0.17 -0.07 -0.18 19 1 0.00 0.02 -0.01 0.21 0.15 0.21 -0.11 -0.09 -0.11 20 1 0.00 -0.02 0.01 -0.21 0.15 0.21 0.11 -0.09 -0.11 40 41 42 A1 B2 B2 Frequencies -- 1549.1381 3019.1266 3034.7496 Red. masses -- 1.0908 1.0593 1.0602 Frc consts -- 1.5423 5.6887 5.7527 IR Inten -- 3.1444 11.8789 34.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.01 0.01 2 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 0.01 -0.01 3 6 0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 0.02 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 -0.09 0.06 0.00 0.01 0.03 0.00 -0.01 -0.03 6 1 0.11 0.04 -0.14 -0.02 0.01 -0.02 -0.05 0.02 -0.03 7 1 -0.11 0.04 -0.14 0.02 0.01 -0.02 0.05 0.02 -0.03 8 1 0.17 0.08 -0.18 -0.13 0.04 -0.08 0.38 -0.13 0.24 9 1 -0.17 0.08 -0.18 0.13 0.04 -0.08 -0.38 -0.13 0.24 10 1 0.24 0.16 -0.24 0.38 -0.14 0.23 0.13 -0.05 0.08 11 1 -0.24 0.16 -0.24 -0.38 -0.14 0.23 -0.13 -0.05 0.08 12 6 0.00 0.02 0.03 0.00 -0.01 -0.01 0.00 0.02 0.04 13 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.09 0.06 0.00 0.01 -0.03 0.00 -0.01 0.03 15 1 -0.11 -0.04 -0.14 -0.02 0.01 0.02 -0.05 0.02 0.03 16 1 0.11 -0.04 -0.14 0.02 0.01 0.02 0.05 0.02 0.03 17 1 -0.17 -0.08 -0.18 -0.13 0.04 0.08 0.38 -0.13 -0.24 18 1 0.17 -0.08 -0.18 0.13 0.04 0.08 -0.38 -0.13 -0.24 19 1 -0.24 -0.16 -0.24 0.38 -0.14 -0.23 0.13 -0.05 -0.08 20 1 0.24 -0.16 -0.24 -0.38 -0.14 -0.23 -0.13 -0.05 -0.08 43 44 45 A1 A2 B2 Frequencies -- 3035.3962 3039.5450 3040.3103 Red. masses -- 1.0562 1.1026 1.0358 Frc consts -- 5.7335 6.0016 5.6412 IR Inten -- 18.1278 0.0000 81.8021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.06 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 0.00 -0.06 -0.14 0.00 0.00 0.00 0.00 -0.15 -0.33 6 1 0.13 -0.05 0.08 0.02 -0.01 0.01 0.35 -0.13 0.21 7 1 -0.13 -0.05 0.08 0.02 0.01 -0.01 -0.35 -0.13 0.21 8 1 0.11 -0.04 0.07 -0.17 0.06 -0.12 0.02 -0.01 0.01 9 1 -0.11 -0.04 0.07 -0.17 -0.06 0.12 -0.02 -0.01 0.01 10 1 -0.36 0.13 -0.21 0.36 -0.14 0.23 0.04 -0.01 0.02 11 1 0.36 0.13 -0.21 0.36 0.14 -0.23 -0.04 -0.01 0.02 12 6 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 14 1 0.00 0.06 -0.14 0.00 0.00 0.00 0.00 -0.15 0.33 15 1 -0.13 0.05 0.08 -0.02 0.01 0.01 0.35 -0.13 -0.21 16 1 0.13 0.05 0.08 -0.02 -0.01 -0.01 -0.35 -0.13 -0.21 17 1 -0.11 0.04 0.07 0.17 -0.06 -0.12 0.02 -0.01 -0.01 18 1 0.11 0.04 0.07 0.17 0.06 0.12 -0.02 -0.01 -0.01 19 1 0.36 -0.13 -0.21 -0.36 0.14 0.23 0.04 -0.01 -0.02 20 1 -0.36 -0.13 -0.21 -0.36 -0.14 -0.23 -0.04 -0.01 -0.02 46 47 48 A1 A1 B1 Frequencies -- 3040.9222 3047.1056 3061.4031 Red. masses -- 1.0423 1.0571 1.1020 Frc consts -- 5.6789 5.7829 6.0853 IR Inten -- 0.0139 73.1009 5.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.05 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.05 0.00 0.00 3 6 0.00 0.01 -0.02 0.00 -0.02 0.04 -0.04 0.00 0.00 4 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.00 0.12 0.26 0.00 0.08 0.17 0.00 0.00 0.00 6 1 -0.31 0.11 -0.19 -0.09 0.03 -0.06 -0.06 0.03 -0.04 7 1 0.31 0.11 -0.19 0.09 0.03 -0.06 -0.06 -0.03 0.04 8 1 0.18 -0.06 0.11 -0.34 0.12 -0.21 0.25 -0.09 0.17 9 1 -0.18 -0.06 0.11 0.34 0.12 -0.21 0.25 0.09 -0.17 10 1 -0.10 0.04 -0.06 -0.17 0.06 -0.10 -0.30 0.12 -0.19 11 1 0.10 0.04 -0.06 0.17 0.06 -0.10 -0.30 -0.12 0.19 12 6 0.00 -0.01 -0.02 0.00 0.02 0.04 -0.04 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.00 0.00 14 1 0.00 -0.12 0.26 0.00 -0.08 0.17 0.00 0.00 0.00 15 1 0.31 -0.11 -0.19 0.09 -0.03 -0.06 -0.06 0.03 0.04 16 1 -0.31 -0.11 -0.19 -0.09 -0.03 -0.06 -0.06 -0.03 -0.04 17 1 -0.18 0.06 0.11 0.34 -0.12 -0.21 0.25 -0.09 -0.17 18 1 0.18 0.06 0.11 -0.34 -0.12 -0.21 0.25 0.09 0.17 19 1 0.10 -0.04 -0.06 0.17 -0.06 -0.10 -0.30 0.12 0.19 20 1 -0.10 -0.04 -0.06 -0.17 -0.06 -0.10 -0.30 -0.12 -0.19 49 50 51 A2 B1 A2 Frequencies -- 3068.2879 3083.5777 3105.4765 Red. masses -- 1.1046 1.1041 1.1032 Frc consts -- 6.1269 6.1856 6.2684 IR Inten -- 0.0000 29.7976 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 2 6 -0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 3 6 -0.06 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 4 6 0.02 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 5 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 -0.14 0.05 -0.09 0.21 -0.08 0.13 0.37 -0.15 0.24 7 1 -0.14 -0.05 0.09 0.21 0.08 -0.13 0.37 0.15 -0.24 8 1 0.33 -0.12 0.22 -0.24 0.08 -0.16 0.13 -0.05 0.09 9 1 0.33 0.12 -0.22 -0.24 -0.08 0.16 0.13 0.05 -0.09 10 1 0.17 -0.07 0.11 -0.24 0.10 -0.16 0.04 -0.01 0.03 11 1 0.17 0.07 -0.11 -0.24 -0.10 0.16 0.04 0.01 -0.03 12 6 0.06 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 13 6 -0.02 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 -0.05 -0.09 0.21 -0.08 -0.13 -0.37 0.15 0.24 16 1 0.14 0.05 0.09 0.21 0.08 0.13 -0.37 -0.15 -0.24 17 1 -0.33 0.12 0.22 -0.24 0.08 0.16 -0.13 0.05 0.09 18 1 -0.33 -0.12 -0.22 -0.24 -0.08 -0.16 -0.13 -0.05 -0.09 19 1 -0.17 0.07 0.11 -0.24 0.10 0.16 -0.04 0.01 0.03 20 1 -0.17 -0.07 -0.11 -0.24 -0.10 -0.16 -0.04 -0.01 -0.03 52 53 54 B1 B2 A1 Frequencies -- 3108.9700 3110.0498 3110.5809 Red. masses -- 1.1034 1.1019 1.1015 Frc consts -- 6.2836 6.2796 6.2791 IR Inten -- 163.8097 2.4094 85.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.06 0.00 0.00 0.00 -0.01 -0.06 0.00 -0.01 -0.06 5 1 0.01 0.00 0.00 0.00 0.27 0.54 0.00 0.27 0.54 6 1 -0.34 0.13 -0.21 0.21 -0.08 0.12 0.21 -0.08 0.11 7 1 -0.34 -0.13 0.21 -0.21 -0.08 0.12 -0.21 -0.08 0.11 8 1 -0.19 0.07 -0.13 0.04 -0.01 0.03 0.05 -0.02 0.03 9 1 -0.19 -0.07 0.13 -0.04 -0.01 0.03 -0.05 -0.02 0.03 10 1 -0.09 0.04 -0.06 0.01 0.00 0.01 0.01 0.00 0.01 11 1 -0.09 -0.04 0.06 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.06 0.00 0.00 0.00 -0.01 0.06 0.00 0.01 -0.06 14 1 0.01 0.00 0.00 0.00 0.27 -0.54 0.00 -0.27 0.54 15 1 -0.34 0.13 0.21 0.21 -0.08 -0.12 -0.21 0.08 0.11 16 1 -0.34 -0.13 -0.21 -0.21 -0.08 -0.12 0.21 0.08 0.11 17 1 -0.19 0.07 0.13 0.04 -0.01 -0.03 -0.05 0.02 0.03 18 1 -0.19 -0.07 -0.13 -0.04 -0.01 -0.03 0.05 0.02 0.03 19 1 -0.09 0.04 0.06 0.01 0.00 -0.01 -0.01 0.00 0.01 20 1 -0.09 -0.04 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 189.777571342.477751465.62909 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.45640 0.06452 0.05910 Rotational constants (GHZ): 9.50977 1.34434 1.23138 1 imaginary frequencies ignored. Zero-point vibrational energy 499872.4 (Joules/Mol) 119.47236 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.13 197.32 231.36 363.04 372.24 (Kelvin) 446.23 472.58 791.75 1052.97 1067.69 1204.61 1216.89 1287.96 1323.48 1458.02 1495.41 1530.59 1559.84 1593.02 1661.25 1728.56 1860.75 1872.51 1919.50 1921.43 1927.06 1969.14 2028.16 2039.14 2076.18 2076.56 2172.92 2189.91 2196.71 2203.84 2203.88 2210.65 2217.01 2228.86 4343.84 4366.32 4367.25 4373.22 4374.32 4375.20 4384.10 4404.67 4414.58 4436.58 4468.08 4473.11 4474.66 4475.43 Zero-point correction= 0.190391 (Hartree/Particle) Thermal correction to Energy= 0.197934 Thermal correction to Enthalpy= 0.198878 Thermal correction to Gibbs Free Energy= 0.159610 Sum of electronic and zero-point Energies= -236.886040 Sum of electronic and thermal Energies= -236.878497 Sum of electronic and thermal Enthalpies= -236.877553 Sum of electronic and thermal Free Energies= -236.916822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.206 27.062 82.648 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 26.037 Vibrational 122.428 21.100 17.338 Vibration 1 0.604 1.951 3.492 Vibration 2 0.614 1.916 2.843 Vibration 3 0.622 1.890 2.540 Vibration 4 0.664 1.759 1.714 Vibration 5 0.668 1.748 1.670 Vibration 6 0.699 1.654 1.362 Vibration 7 0.712 1.619 1.268 Vibration 8 0.906 1.139 0.544 Q Log10(Q) Ln(Q) Total Bot 0.384408D-73 -73.415208 -169.044763 Total V=0 0.144057D+15 14.158536 32.601233 Vib (Bot) 0.111907D-85 -85.951144 -197.909824 Vib (Bot) 1 0.209302D+01 0.320774 0.738609 Vib (Bot) 2 0.148375D+01 0.171361 0.394572 Vib (Bot) 3 0.125693D+01 0.099312 0.228674 Vib (Bot) 4 0.772637D+00 -0.112025 -0.257947 Vib (Bot) 5 0.751208D+00 -0.124240 -0.286073 Vib (Bot) 6 0.609639D+00 -0.214927 -0.494889 Vib (Bot) 7 0.569391D+00 -0.244590 -0.563188 Vib (Bot) 8 0.285100D+00 -0.545003 -1.254916 Vib (V=0) 0.419372D+02 1.622599 3.736173 Vib (V=0) 1 0.265192D+01 0.423560 0.975282 Vib (V=0) 2 0.206573D+01 0.315074 0.725484 Vib (V=0) 3 0.185273D+01 0.267812 0.616661 Vib (V=0) 4 0.142031D+01 0.152383 0.350874 Vib (V=0) 5 0.140239D+01 0.146870 0.338180 Vib (V=0) 6 0.128845D+01 0.110069 0.253443 Vib (V=0) 7 0.125776D+01 0.099599 0.229335 Vib (V=0) 8 0.107557D+01 0.031639 0.072852 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314074D+08 7.497032 17.262555 Rotational 0.109372D+06 5.038904 11.602506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035129 0.000000000 0.000092437 2 6 -0.000035129 0.000000000 -0.000092437 3 6 0.000012147 0.000000000 0.000001238 4 6 -0.000023298 0.000000000 0.000055639 5 1 -0.000001575 0.000000000 -0.000011714 6 1 0.000001791 -0.000000680 -0.000003622 7 1 0.000001791 0.000000680 -0.000003622 8 1 0.000004678 -0.000008036 -0.000009670 9 1 0.000004678 0.000008036 -0.000009670 10 1 0.000017459 0.000007823 0.000011188 11 1 0.000017459 -0.000007823 0.000011188 12 6 0.000012147 0.000000000 -0.000001238 13 6 -0.000023298 0.000000000 -0.000055639 14 1 -0.000001575 0.000000000 0.000011714 15 1 0.000001791 0.000000680 0.000003622 16 1 0.000001791 -0.000000680 0.000003622 17 1 0.000004678 0.000008036 0.000009670 18 1 0.000004678 -0.000008036 0.000009670 19 1 0.000017459 -0.000007823 -0.000011188 20 1 0.000017459 0.000007823 -0.000011188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092437 RMS 0.000022422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051482 RMS 0.000011864 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 --- -0.00364 0.00239 0.00252 0.00313 0.00442 Eigenvalues --- 0.03193 0.03490 0.03855 0.03944 0.03974 Eigenvalues --- 0.04079 0.04106 0.04348 0.04773 0.04777 Eigenvalues --- 0.04787 0.04808 0.06932 0.07287 0.07827 Eigenvalues --- 0.08042 0.10170 0.10281 0.12640 0.12649 Eigenvalues --- 0.13054 0.13854 0.13957 0.14214 0.16217 Eigenvalues --- 0.16396 0.16835 0.21402 0.22844 0.24483 Eigenvalues --- 0.27786 0.27787 0.29481 0.30171 0.32237 Eigenvalues --- 0.32652 0.32688 0.32938 0.32983 0.33190 Eigenvalues --- 0.33440 0.33479 0.33633 0.33668 0.33742 Eigenvalues --- 0.33874 0.34565 0.34581 0.36003 Eigenvalue 1 is -3.64D-03 should be greater than 0.000000 Eigenvector: D1 D2 D4 D3 D7 1 -0.35278 -0.33787 -0.33787 -0.33787 -0.33787 D5 D6 D8 D9 D10 1 -0.32296 -0.32296 -0.32296 -0.32296 0.00963 Angle between quadratic step and forces= 31.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024965 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.12D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94987 -0.00005 0.00000 -0.00033 -0.00033 2.94954 R2 2.90493 0.00001 0.00000 0.00010 0.00010 2.90503 R3 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 R4 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 R5 2.90493 0.00001 0.00000 0.00010 0.00010 2.90503 R6 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 R7 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 R8 2.89591 0.00004 0.00000 0.00014 0.00014 2.89605 R9 2.07463 0.00001 0.00000 0.00003 0.00003 2.07466 R10 2.07463 0.00001 0.00000 0.00003 0.00003 2.07466 R11 2.07135 -0.00001 0.00000 -0.00002 -0.00002 2.07133 R12 2.07345 0.00000 0.00000 -0.00002 -0.00002 2.07344 R13 2.07345 0.00000 0.00000 -0.00002 -0.00002 2.07344 R14 2.89591 0.00004 0.00000 0.00014 0.00014 2.89605 R15 2.07463 0.00001 0.00000 0.00003 0.00003 2.07466 R16 2.07463 0.00001 0.00000 0.00003 0.00003 2.07466 R17 2.07135 -0.00001 0.00000 -0.00002 -0.00002 2.07133 R18 2.07345 0.00000 0.00000 -0.00002 -0.00002 2.07344 R19 2.07345 0.00000 0.00000 -0.00002 -0.00002 2.07344 A1 2.04799 0.00003 0.00000 0.00012 0.00012 2.04812 A2 1.90294 0.00000 0.00000 0.00012 0.00012 1.90306 A3 1.90294 0.00000 0.00000 0.00012 0.00012 1.90306 A4 1.88106 -0.00002 0.00000 -0.00024 -0.00024 1.88082 A5 1.88106 -0.00002 0.00000 -0.00024 -0.00024 1.88082 A6 1.83636 0.00001 0.00000 0.00009 0.00009 1.83646 A7 2.04799 0.00003 0.00000 0.00012 0.00012 2.04812 A8 1.90294 0.00000 0.00000 0.00012 0.00012 1.90306 A9 1.90294 0.00000 0.00000 0.00012 0.00012 1.90306 A10 1.88106 -0.00002 0.00000 -0.00024 -0.00024 1.88082 A11 1.88106 -0.00002 0.00000 -0.00024 -0.00024 1.88082 A12 1.83636 0.00001 0.00000 0.00009 0.00009 1.83646 A13 1.95694 -0.00002 0.00000 -0.00013 -0.00013 1.95681 A14 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A15 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A16 1.90448 0.00001 0.00000 0.00007 0.00007 1.90455 A17 1.90448 0.00001 0.00000 0.00007 0.00007 1.90455 A18 1.85253 0.00000 0.00000 0.00000 0.00000 1.85253 A19 1.94481 -0.00001 0.00000 -0.00010 -0.00010 1.94471 A20 1.94099 0.00000 0.00000 -0.00003 -0.00003 1.94096 A21 1.94099 0.00000 0.00000 -0.00003 -0.00003 1.94096 A22 1.87942 0.00001 0.00000 0.00005 0.00005 1.87947 A23 1.87942 0.00001 0.00000 0.00005 0.00005 1.87947 A24 1.87504 0.00000 0.00000 0.00007 0.00007 1.87512 A25 1.95694 -0.00002 0.00000 -0.00013 -0.00013 1.95681 A26 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A27 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A28 1.90448 0.00001 0.00000 0.00007 0.00007 1.90455 A29 1.90448 0.00001 0.00000 0.00007 0.00007 1.90455 A30 1.85253 0.00000 0.00000 0.00000 0.00000 1.85253 A31 1.94481 -0.00001 0.00000 -0.00010 -0.00010 1.94471 A32 1.94099 0.00000 0.00000 -0.00003 -0.00003 1.94096 A33 1.94099 0.00000 0.00000 -0.00003 -0.00003 1.94096 A34 1.87942 0.00001 0.00000 0.00005 0.00005 1.87947 A35 1.87942 0.00001 0.00000 0.00005 0.00005 1.87947 A36 1.87504 0.00000 0.00000 0.00007 0.00007 1.87512 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.14351 -0.00001 0.00000 -0.00012 -0.00012 2.14339 D3 -2.14351 0.00001 0.00000 0.00012 0.00012 -2.14339 D4 2.14351 -0.00001 0.00000 -0.00012 -0.00012 2.14339 D5 -1.99616 -0.00001 0.00000 -0.00024 -0.00024 -1.99640 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.14351 0.00001 0.00000 0.00012 0.00012 -2.14339 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.99616 0.00001 0.00000 0.00024 0.00024 1.99640 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01806 0.00000 0.00000 0.00000 0.00000 -1.01806 D12 1.01806 0.00000 0.00000 0.00000 0.00000 1.01806 D13 0.98692 -0.00001 0.00000 -0.00006 -0.00006 0.98686 D14 3.11045 0.00000 0.00000 -0.00006 -0.00006 3.11040 D15 -1.13661 -0.00001 0.00000 -0.00006 -0.00006 -1.13667 D16 -0.98692 0.00001 0.00000 0.00006 0.00006 -0.98686 D17 1.13661 0.00001 0.00000 0.00006 0.00006 1.13667 D18 -3.11045 0.00000 0.00000 0.00006 0.00006 -3.11040 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01806 0.00000 0.00000 0.00000 0.00000 -1.01806 D21 1.01806 0.00000 0.00000 0.00000 0.00000 1.01806 D22 0.98692 -0.00001 0.00000 -0.00006 -0.00006 0.98686 D23 3.11045 0.00000 0.00000 -0.00006 -0.00006 3.11040 D24 -1.13661 -0.00001 0.00000 -0.00006 -0.00006 -1.13667 D25 -0.98692 0.00001 0.00000 0.00006 0.00006 -0.98686 D26 1.13661 0.00001 0.00000 0.00006 0.00006 1.13667 D27 -3.11045 0.00000 0.00000 0.00006 0.00006 -3.11040 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04450 0.00000 0.00000 -0.00002 -0.00002 -1.04452 D30 1.04450 0.00000 0.00000 0.00002 0.00002 1.04452 D31 1.00853 0.00000 0.00000 0.00004 0.00004 1.00856 D32 3.10562 0.00000 0.00000 0.00001 0.00001 3.10564 D33 -1.08857 0.00000 0.00000 0.00006 0.00006 -1.08851 D34 -1.00853 0.00000 0.00000 -0.00004 -0.00004 -1.00856 D35 1.08857 0.00000 0.00000 -0.00006 -0.00006 1.08851 D36 -3.10562 0.00000 0.00000 -0.00001 -0.00001 -3.10564 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.04450 0.00000 0.00000 -0.00002 -0.00002 -1.04452 D39 1.04450 0.00000 0.00000 0.00002 0.00002 1.04452 D40 1.00853 0.00000 0.00000 0.00004 0.00004 1.00856 D41 3.10562 0.00000 0.00000 0.00001 0.00001 3.10564 D42 -1.08857 0.00000 0.00000 0.00006 0.00006 -1.08851 D43 -1.00853 0.00000 0.00000 -0.00004 -0.00004 -1.00856 D44 1.08857 0.00000 0.00000 -0.00006 -0.00006 1.08851 D45 -3.10562 0.00000 0.00000 -0.00001 -0.00001 -3.10564 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-4.648228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.561 -DE/DX = -0.0001 ! ! R2 R(1,12) 1.5372 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5324 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0972 -DE/DX = 0.0 ! ! R14 R(12,13) 1.5324 -DE/DX = 0.0 ! ! R15 R(12,17) 1.0978 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0978 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0961 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0972 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,12) 117.3414 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.0305 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.0305 -DE/DX = 0.0 ! ! A4 A(12,1,19) 107.7766 -DE/DX = 0.0 ! ! A5 A(12,1,20) 107.7766 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.2158 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3414 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.0305 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.0305 -DE/DX = 0.0 ! ! A10 A(3,2,10) 107.7766 -DE/DX = 0.0 ! ! A11 A(3,2,11) 107.7766 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.2158 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1244 -DE/DX = 0.0 ! ! A14 A(2,3,8) 110.0756 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.0756 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.1189 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.1189 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.1419 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4297 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2108 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.2108 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6827 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6827 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.4322 -DE/DX = 0.0 ! ! A25 A(1,12,13) 112.1244 -DE/DX = 0.0 ! ! A26 A(1,12,17) 110.0756 -DE/DX = 0.0 ! ! A27 A(1,12,18) 110.0756 -DE/DX = 0.0 ! ! A28 A(13,12,17) 109.1189 -DE/DX = 0.0 ! ! A29 A(13,12,18) 109.1189 -DE/DX = 0.0 ! ! A30 A(17,12,18) 106.1419 -DE/DX = 0.0 ! ! A31 A(12,13,14) 111.4297 -DE/DX = 0.0 ! ! A32 A(12,13,15) 111.2108 -DE/DX = 0.0 ! ! A33 A(12,13,16) 111.2108 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6827 -DE/DX = 0.0 ! ! A35 A(14,13,16) 107.6827 -DE/DX = 0.0 ! ! A36 A(15,13,16) 107.4322 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) 122.8142 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -122.8142 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 122.8142 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) -114.3715 -DE/DX = 0.0 ! ! D6 D(19,1,2,11) 0.0 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -122.8142 -DE/DX = 0.0 ! ! D8 D(20,1,2,10) 0.0 -DE/DX = 0.0 ! ! D9 D(20,1,2,11) 114.3715 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,12,17) -58.3307 -DE/DX = 0.0 ! ! D12 D(2,1,12,18) 58.3307 -DE/DX = 0.0 ! ! D13 D(19,1,12,13) 56.5466 -DE/DX = 0.0 ! ! D14 D(19,1,12,17) 178.2159 -DE/DX = 0.0 ! ! D15 D(19,1,12,18) -65.1227 -DE/DX = 0.0 ! ! D16 D(20,1,12,13) -56.5466 -DE/DX = 0.0 ! ! D17 D(20,1,12,17) 65.1227 -DE/DX = 0.0 ! ! D18 D(20,1,12,18) -178.2159 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -58.3307 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) 58.3307 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) 56.5466 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) 178.2159 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) -65.1227 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) -56.5466 -DE/DX = 0.0 ! ! D26 D(11,2,3,8) 65.1227 -DE/DX = 0.0 ! ! D27 D(11,2,3,9) -178.2159 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -59.8452 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 59.8452 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 57.7843 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) 177.9391 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -62.3705 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -57.7843 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 62.3705 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) -177.9391 -DE/DX = 0.0 ! ! D37 D(1,12,13,14) 180.0 -DE/DX = 0.0 ! ! D38 D(1,12,13,15) -59.8452 -DE/DX = 0.0 ! ! D39 D(1,12,13,16) 59.8452 -DE/DX = 0.0 ! ! D40 D(17,12,13,14) 57.7843 -DE/DX = 0.0 ! ! D41 D(17,12,13,15) 177.9391 -DE/DX = 0.0 ! ! D42 D(17,12,13,16) -62.3705 -DE/DX = 0.0 ! ! D43 D(18,12,13,14) -57.7843 -DE/DX = 0.0 ! ! D44 D(18,12,13,15) 62.3705 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:24:14 2017.