Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124485/Gau-32035.inp" -scrdir="/scratch/webmo-13362/124485/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32036. 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 20-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ---------------- C5H10 D5H planar ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 5 D9 0 H 2 B12 1 A11 5 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.5124 B2 1.5124 B3 1.5124 B4 1.5124 B5 1.08999 B6 1.08999 B7 1.08999 B8 1.08999 B9 1.08999 B10 1.08999 B11 1.08999 B12 1.08999 B13 1.08999 B14 1.08999 A1 108. A2 108. A3 108. A4 109.83745 A5 109.83745 A6 109.83745 A7 109.83745 A8 109.83745 A9 109.83745 A10 109.83745 A11 109.83745 A12 109.83745 A13 109.83745 D1 0. D2 0. D3 119.77165 D4 -119.77165 D5 119.77165 D6 -119.77165 D7 119.77165 D8 -119.77165 D9 119.77165 D10 -119.77165 D11 119.77165 D12 -119.77165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5124 estimate D2E/DX2 ! ! R2 R(1,5) 1.5124 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5124 estimate D2E/DX2 ! ! R6 R(2,12) 1.09 estimate D2E/DX2 ! ! R7 R(2,13) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5124 estimate D2E/DX2 ! ! R9 R(3,10) 1.09 estimate D2E/DX2 ! ! R10 R(3,11) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.5124 estimate D2E/DX2 ! ! R12 R(4,8) 1.09 estimate D2E/DX2 ! ! R13 R(4,9) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.09 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.8374 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.8374 estimate D2E/DX2 ! ! A4 A(5,1,14) 109.8374 estimate D2E/DX2 ! ! A5 A(5,1,15) 109.8374 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4724 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.0 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.8374 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.8374 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.8374 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.8374 estimate D2E/DX2 ! ! A12 A(12,2,13) 109.4724 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A14 A(2,3,10) 109.8374 estimate D2E/DX2 ! ! A15 A(2,3,11) 109.8374 estimate D2E/DX2 ! ! A16 A(4,3,10) 109.8374 estimate D2E/DX2 ! ! A17 A(4,3,11) 109.8374 estimate D2E/DX2 ! ! A18 A(10,3,11) 109.4724 estimate D2E/DX2 ! ! A19 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A20 A(3,4,8) 109.8374 estimate D2E/DX2 ! ! A21 A(3,4,9) 109.8374 estimate D2E/DX2 ! ! A22 A(5,4,8) 109.8374 estimate D2E/DX2 ! ! A23 A(5,4,9) 109.8374 estimate D2E/DX2 ! ! A24 A(8,4,9) 109.4724 estimate D2E/DX2 ! ! A25 A(1,5,4) 108.0 estimate D2E/DX2 ! ! A26 A(1,5,6) 109.8374 estimate D2E/DX2 ! ! A27 A(1,5,7) 109.8374 estimate D2E/DX2 ! ! A28 A(4,5,6) 109.8374 estimate D2E/DX2 ! ! A29 A(4,5,7) 109.8374 estimate D2E/DX2 ! ! A30 A(6,5,7) 109.4724 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,12) 119.7716 estimate D2E/DX2 ! ! D3 D(5,1,2,13) -119.7716 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 119.7716 estimate D2E/DX2 ! ! D5 D(14,1,2,12) -120.4567 estimate D2E/DX2 ! ! D6 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -119.7716 estimate D2E/DX2 ! ! D8 D(15,1,2,12) 0.0 estimate D2E/DX2 ! ! D9 D(15,1,2,13) 120.4567 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -119.7716 estimate D2E/DX2 ! ! D12 D(2,1,5,7) 119.7716 estimate D2E/DX2 ! ! D13 D(14,1,5,4) -119.7716 estimate D2E/DX2 ! ! D14 D(14,1,5,6) 120.4567 estimate D2E/DX2 ! ! D15 D(14,1,5,7) 0.0 estimate D2E/DX2 ! ! D16 D(15,1,5,4) 119.7716 estimate D2E/DX2 ! ! D17 D(15,1,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(15,1,5,7) -120.4567 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D20 D(1,2,3,10) 119.7716 estimate D2E/DX2 ! ! D21 D(1,2,3,11) -119.7716 estimate D2E/DX2 ! ! D22 D(12,2,3,4) -119.7716 estimate D2E/DX2 ! ! D23 D(12,2,3,10) 0.0 estimate D2E/DX2 ! ! D24 D(12,2,3,11) 120.4567 estimate D2E/DX2 ! ! D25 D(13,2,3,4) 119.7716 estimate D2E/DX2 ! ! D26 D(13,2,3,10) -120.4567 estimate D2E/DX2 ! ! D27 D(13,2,3,11) 0.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,8) 119.7716 estimate D2E/DX2 ! ! D30 D(2,3,4,9) -119.7716 estimate D2E/DX2 ! ! D31 D(10,3,4,5) -119.7716 estimate D2E/DX2 ! ! D32 D(10,3,4,8) 0.0 estimate D2E/DX2 ! ! D33 D(10,3,4,9) 120.4567 estimate D2E/DX2 ! ! D34 D(11,3,4,5) 119.7716 estimate D2E/DX2 ! ! D35 D(11,3,4,8) -120.4567 estimate D2E/DX2 ! ! D36 D(11,3,4,9) 0.0 estimate D2E/DX2 ! ! D37 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 119.7716 estimate D2E/DX2 ! ! D39 D(3,4,5,7) -119.7716 estimate D2E/DX2 ! ! D40 D(8,4,5,1) -119.7716 estimate D2E/DX2 ! ! D41 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D42 D(8,4,5,7) 120.4567 estimate D2E/DX2 ! ! D43 D(9,4,5,1) 119.7716 estimate D2E/DX2 ! ! D44 D(9,4,5,6) -120.4567 estimate D2E/DX2 ! ! D45 D(9,4,5,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 1.512400 3 6 0 1.438378 0.000000 1.979757 4 6 0 2.327344 0.000000 0.756200 5 6 0 1.438378 0.000000 -0.467357 6 1 0 1.632841 0.889981 -1.065855 7 1 0 1.632841 -0.889981 -1.065855 8 1 0 2.956642 0.889981 0.756200 9 1 0 2.956642 -0.889981 0.756200 10 1 0 1.632841 0.889981 2.578255 11 1 0 1.632841 -0.889981 2.578255 12 1 0 -0.509112 0.889981 1.882292 13 1 0 -0.509112 -0.889981 1.882292 14 1 0 -0.509112 -0.889981 -0.369892 15 1 0 -0.509112 0.889981 -0.369892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512400 0.000000 3 C 2.447114 1.512400 0.000000 4 C 2.447114 2.447114 1.512400 0.000000 5 C 1.512400 2.447114 2.447114 1.512400 0.000000 6 H 2.143428 3.178936 3.178936 2.143428 1.089992 7 H 2.143428 3.178936 3.178936 2.143428 1.089992 8 H 3.178936 3.178936 2.143428 1.089992 2.143428 9 H 3.178936 3.178936 2.143428 1.089992 2.143428 10 H 3.178936 2.143428 1.089992 2.143428 3.178936 11 H 3.178936 2.143428 1.089992 2.143428 3.178936 12 H 2.143428 1.089992 2.143428 3.178936 3.178936 13 H 2.143428 1.089992 2.143428 3.178936 3.178936 14 H 1.089992 2.143428 3.178936 3.178936 2.143428 15 H 1.089992 2.143428 3.178936 3.178936 2.143428 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 2.252183 2.870644 0.000000 9 H 2.870644 2.252183 1.779963 0.000000 10 H 3.644109 4.055589 2.252183 2.870644 0.000000 11 H 4.055589 3.644109 2.870644 2.252183 1.779963 12 H 3.644109 4.055589 3.644109 4.055589 2.252183 13 H 4.055589 3.644109 4.055589 3.644109 2.870644 14 H 2.870644 2.252183 4.055589 3.644109 4.055589 15 H 2.252183 2.870644 3.644109 4.055589 3.644109 11 12 13 14 15 11 H 0.000000 12 H 2.870644 0.000000 13 H 2.252183 1.779963 0.000000 14 H 3.644109 2.870644 2.252183 0.000000 15 H 4.055589 2.252183 2.870644 1.779963 0.000000 Stoichiometry C5H10 Framework group D5H[5C2(C),5SGV(H2)] Deg. of freedom 3 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.286524 0.000000 2 6 0 -1.223557 0.397558 0.000000 3 6 0 -0.756200 -1.040820 0.000000 4 6 0 0.756200 -1.040820 0.000000 5 6 0 1.223557 0.397558 0.000000 6 1 0 1.822055 0.592021 0.889981 7 1 0 1.822055 0.592021 -0.889981 8 1 0 1.126092 -1.549932 0.889981 9 1 0 1.126092 -1.549932 -0.889981 10 1 0 -1.126092 -1.549932 0.889981 11 1 0 -1.126092 -1.549932 -0.889981 12 1 0 -1.822055 0.592021 0.889981 13 1 0 -1.822055 0.592021 -0.889981 14 1 0 0.000000 1.915822 -0.889981 15 1 0 0.000000 1.915822 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6381553 6.6381553 3.7078539 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 29 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 189.0721730179 Hartrees. NAtoms= 15 NActive= 15 NUniq= 2 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= 95 RedAO= T EigKep= 3.32D-03 NBF= 36 13 29 17 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 36 13 29 17 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 (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") Virtual (A2") (A1') (E1') (E1') (E1') (E1') (E1") (E1") (E2') (E2') (E2') (E2') (E2") (E2") (A2') (A2") (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1') (E1') (E1") (E1") (A1') (E2") (E2") (A2') (A2") (E1") (E1") (E1') (E1') (E2") (E2") (E2') (E2') (A1') (A1') (E1') (E1') (E1') (E1') (E2") (E2") (E2') (E2') (E2') (E2') (A1') (E1") (E1") (A2") (E1') (E1') (E1") (E1") (A1") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=13116495. 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) = -196.542489959 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") Virtual (A1') (A2") (E1') (E1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (E2') (E2') (A2') (A2") (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1") (E1") (E1') (E1') (A1') (A2') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2") (E2") (E2') (E2') (A1') (E1') (E1') (E1') (E1') (E2") (E2") (E2') (E2') (E2') (E2') (A1') (E1") (E1") (A2") (E1') (E1') (E1") (E1") (A1") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.16311 -10.16296 -10.16296 -10.16269 -10.16269 Alpha occ. eigenvalues -- -0.82930 -0.70697 -0.70697 -0.55143 -0.55143 Alpha occ. eigenvalues -- -0.48993 -0.46523 -0.41484 -0.41484 -0.33394 Alpha occ. eigenvalues -- -0.33394 -0.31917 -0.31917 -0.30533 -0.30533 Alpha virt. eigenvalues -- 0.07444 0.08466 0.14263 0.14263 0.17055 Alpha virt. eigenvalues -- 0.17055 0.19265 0.19265 0.19983 0.19983 Alpha virt. eigenvalues -- 0.27773 0.27773 0.31517 0.31517 0.39354 Alpha virt. eigenvalues -- 0.50784 0.57412 0.57412 0.58007 0.60250 Alpha virt. eigenvalues -- 0.60250 0.68691 0.68691 0.70584 0.70584 Alpha virt. eigenvalues -- 0.71016 0.71016 0.83823 0.85088 0.85090 Alpha virt. eigenvalues -- 0.85090 0.86580 0.88917 0.88917 0.93601 Alpha virt. eigenvalues -- 0.93601 0.95169 0.98086 0.98086 0.98218 Alpha virt. eigenvalues -- 0.98218 1.30569 1.31376 1.31376 1.75005 Alpha virt. eigenvalues -- 1.75005 1.79732 1.79732 1.82263 1.82263 Alpha virt. eigenvalues -- 1.90102 1.90102 1.97889 2.05007 2.05007 Alpha virt. eigenvalues -- 2.05534 2.11927 2.11927 2.19306 2.19306 Alpha virt. eigenvalues -- 2.31866 2.38316 2.38316 2.56226 2.56226 Alpha virt. eigenvalues -- 2.60280 2.60280 2.65786 2.65786 2.90951 Alpha virt. eigenvalues -- 4.13986 4.29886 4.29886 4.61034 4.61034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.028556 0.381094 -0.075112 -0.075112 0.381094 -0.038226 2 C 0.381094 5.028556 0.381094 -0.075112 -0.075112 0.004794 3 C -0.075112 0.381094 5.028556 0.381094 -0.075112 0.004794 4 C -0.075112 -0.075112 0.381094 5.028556 0.381094 -0.038226 5 C 0.381094 -0.075112 -0.075112 0.381094 5.028556 0.382845 6 H -0.038226 0.004794 0.004794 -0.038226 0.382845 0.594528 7 H -0.038226 0.004794 0.004794 -0.038226 0.382845 -0.032346 8 H 0.004794 0.004794 -0.038226 0.382845 -0.038226 -0.011531 9 H 0.004794 0.004794 -0.038226 0.382845 -0.038226 0.004697 10 H 0.004794 -0.038226 0.382845 -0.038226 0.004794 -0.000207 11 H 0.004794 -0.038226 0.382845 -0.038226 0.004794 -0.000161 12 H -0.038226 0.382845 -0.038226 0.004794 0.004794 -0.000207 13 H -0.038226 0.382845 -0.038226 0.004794 0.004794 -0.000161 14 H 0.382845 -0.038226 0.004794 0.004794 -0.038226 0.004697 15 H 0.382845 -0.038226 0.004794 0.004794 -0.038226 -0.011531 7 8 9 10 11 12 1 C -0.038226 0.004794 0.004794 0.004794 0.004794 -0.038226 2 C 0.004794 0.004794 0.004794 -0.038226 -0.038226 0.382845 3 C 0.004794 -0.038226 -0.038226 0.382845 0.382845 -0.038226 4 C -0.038226 0.382845 0.382845 -0.038226 -0.038226 0.004794 5 C 0.382845 -0.038226 -0.038226 0.004794 0.004794 0.004794 6 H -0.032346 -0.011531 0.004697 -0.000207 -0.000161 -0.000207 7 H 0.594528 0.004697 -0.011531 -0.000161 -0.000207 -0.000161 8 H 0.004697 0.594528 -0.032346 -0.011531 0.004697 -0.000207 9 H -0.011531 -0.032346 0.594528 0.004697 -0.011531 -0.000161 10 H -0.000161 -0.011531 0.004697 0.594528 -0.032346 -0.011531 11 H -0.000207 0.004697 -0.011531 -0.032346 0.594528 0.004697 12 H -0.000161 -0.000207 -0.000161 -0.011531 0.004697 0.594528 13 H -0.000207 -0.000161 -0.000207 0.004697 -0.011531 -0.032346 14 H -0.011531 -0.000161 -0.000207 -0.000161 -0.000207 0.004697 15 H 0.004697 -0.000207 -0.000161 -0.000207 -0.000161 -0.011531 13 14 15 1 C -0.038226 0.382845 0.382845 2 C 0.382845 -0.038226 -0.038226 3 C -0.038226 0.004794 0.004794 4 C 0.004794 0.004794 0.004794 5 C 0.004794 -0.038226 -0.038226 6 H -0.000161 0.004697 -0.011531 7 H -0.000207 -0.011531 0.004697 8 H -0.000161 -0.000161 -0.000207 9 H -0.000207 -0.000207 -0.000161 10 H 0.004697 -0.000161 -0.000207 11 H -0.011531 -0.000207 -0.000161 12 H -0.032346 0.004697 -0.011531 13 H 0.594528 -0.011531 0.004697 14 H -0.011531 0.594528 -0.032346 15 H 0.004697 -0.032346 0.594528 Mulliken charges: 1 1 C -0.272483 2 C -0.272483 3 C -0.272483 4 C -0.272483 5 C -0.272483 6 H 0.136242 7 H 0.136242 8 H 0.136242 9 H 0.136242 10 H 0.136242 11 H 0.136242 12 H 0.136242 13 H 0.136242 14 H 0.136242 15 H 0.136242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 Electronic spatial extent (au): = 410.5363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9615 YY= -33.9615 ZZ= -31.4223 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8464 YY= -0.8464 ZZ= 1.6928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.2734 YYYY= -253.2734 ZZZZ= -66.2159 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.4245 XXZZ= -48.8373 YYZZ= -48.8373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.890721730179D+02 E-N=-8.324456110087D+02 KE= 1.949734708706D+02 Symmetry A1 KE= 1.106574626777D+02 Symmetry A2 KE= 4.154830384975D+00 Symmetry B1 KE= 7.434968263721D+01 Symmetry B2 KE= 5.811495170715D+00 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 -0.013560345 0.000000000 -0.009852167 2 6 -0.013560345 0.000000000 0.009852167 3 6 0.005179591 0.000000000 0.015941142 4 6 0.016761508 0.000000000 0.000000000 5 6 0.005179591 0.000000000 -0.015941142 6 1 0.002377796 -0.001133948 -0.007318105 7 1 0.002377796 0.001133948 -0.007318105 8 1 0.007694711 -0.001133948 0.000000000 9 1 0.007694711 0.001133948 0.000000000 10 1 0.002377796 -0.001133948 0.007318105 11 1 0.002377796 0.001133948 0.007318105 12 1 -0.006225152 -0.001133948 0.004522837 13 1 -0.006225152 0.001133948 0.004522837 14 1 -0.006225152 0.001133948 -0.004522837 15 1 -0.006225152 -0.001133948 -0.004522837 ------------------------------------------------------------------- Cartesian Forces: Max 0.016761508 RMS 0.006682789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027349214 RMS 0.006777828 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00602 0.00602 0.02254 0.02254 0.04258 Eigenvalues --- 0.04258 0.04258 0.05191 0.05191 0.05676 Eigenvalues --- 0.05676 0.05752 0.05754 0.07623 0.07623 Eigenvalues --- 0.07623 0.07623 0.07623 0.09314 0.09314 Eigenvalues --- 0.11619 0.11619 0.21912 0.21912 0.29271 Eigenvalues --- 0.29271 0.31111 0.31111 0.31111 0.34814 Eigenvalues --- 0.34814 0.34814 0.34814 0.34814 0.34814 Eigenvalues --- 0.34814 0.34814 0.34814 0.34814 RFO step: Lambda=-1.55013355D-02 EMin= 6.01920837D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04419891 RMS(Int)= 0.00024904 Iteration 2 RMS(Cart)= 0.00023353 RMS(Int)= 0.00007962 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007962 ClnCor: largest displacement from symmetrization is 5.73D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85802 0.02735 0.00000 0.08374 0.08374 2.94176 R2 2.85802 0.02735 0.00000 0.08374 0.08374 2.94176 R3 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R4 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R5 2.85802 0.02735 0.00000 0.08374 0.08374 2.94176 R6 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R7 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R8 2.85802 0.02735 0.00000 0.08374 0.08374 2.94176 R9 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R10 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R11 2.85802 0.02735 0.00000 0.08374 0.08374 2.94176 R12 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R13 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R14 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 R15 2.05979 0.00352 0.00000 0.00967 0.00967 2.06946 A1 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A2 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A3 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A4 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A5 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A6 1.91065 -0.00379 0.00000 -0.05193 -0.05179 1.85886 A7 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A8 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A9 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A10 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A11 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A12 1.91065 -0.00379 0.00000 -0.05193 -0.05179 1.85886 A13 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A14 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A15 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A16 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A17 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A18 1.91065 -0.00379 0.00000 -0.05193 -0.05179 1.85886 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A21 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A22 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A23 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A24 1.91065 -0.00379 0.00000 -0.05193 -0.05179 1.85886 A25 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A26 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A27 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A28 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A29 1.91703 0.00097 0.00000 0.01325 0.01312 1.93015 A30 1.91065 -0.00379 0.00000 -0.05193 -0.05179 1.85886 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D3 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D4 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D5 -2.10237 0.00347 0.00000 0.04748 0.04758 -2.05479 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.10237 -0.00347 0.00000 -0.04748 -0.04758 2.05479 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D12 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D13 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D14 2.10237 -0.00347 0.00000 -0.04748 -0.04758 2.05479 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.10237 0.00347 0.00000 0.04748 0.04758 -2.05479 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D21 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D22 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.10237 -0.00347 0.00000 -0.04748 -0.04758 2.05479 D25 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D26 -2.10237 0.00347 0.00000 0.04748 0.04758 -2.05479 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D30 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D31 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.10237 -0.00347 0.00000 -0.04748 -0.04758 2.05479 D34 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D35 -2.10237 0.00347 0.00000 0.04748 0.04758 -2.05479 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D39 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D40 -2.09041 -0.00173 0.00000 -0.02374 -0.02379 -2.11420 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.10237 -0.00347 0.00000 -0.04748 -0.04758 2.05479 D43 2.09041 0.00173 0.00000 0.02374 0.02379 2.11420 D44 -2.10237 0.00347 0.00000 0.04748 0.04758 -2.05479 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027349 0.000450 NO RMS Force 0.006778 0.000300 NO Maximum Displacement 0.120164 0.001800 NO RMS Displacement 0.044138 0.001200 NO Predicted change in Energy=-8.434300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030495 0.000000 -0.022156 2 6 0 -0.030495 0.000000 1.534556 3 6 0 1.450026 0.000000 2.015606 4 6 0 2.365038 0.000000 0.756200 5 6 0 1.450026 0.000000 -0.503206 6 1 0 1.652491 0.877490 -1.126331 7 1 0 1.652491 -0.877490 -1.126331 8 1 0 3.020230 0.877490 0.756200 9 1 0 3.020230 -0.877490 0.756200 10 1 0 1.652491 0.877490 2.638731 11 1 0 1.652491 -0.877490 2.638731 12 1 0 -0.560556 0.877490 1.919668 13 1 0 -0.560556 -0.877490 1.919668 14 1 0 -0.560556 -0.877490 -0.407268 15 1 0 -0.560556 0.877490 -0.407268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556712 0.000000 3 C 2.518813 1.556712 0.000000 4 C 2.518813 2.518813 1.556712 0.000000 5 C 1.556712 2.518813 2.518813 1.556712 0.000000 6 H 2.195822 3.268447 3.268447 2.195822 1.095109 7 H 2.195822 3.268447 3.268447 2.195822 1.095109 8 H 3.268447 3.268447 2.195822 1.095109 2.195822 9 H 3.268447 3.268447 2.195822 1.095109 2.195822 10 H 3.268447 2.195822 1.095109 2.195822 3.268447 11 H 3.268447 2.195822 1.095109 2.195822 3.268447 12 H 2.195822 1.095109 2.195822 3.268447 3.268447 13 H 2.195822 1.095109 2.195822 3.268447 3.268447 14 H 1.095109 2.195822 3.268447 3.268447 2.195822 15 H 1.095109 2.195822 3.268447 3.268447 2.195822 6 7 8 9 10 6 H 0.000000 7 H 1.754979 0.000000 8 H 2.326936 2.914547 0.000000 9 H 2.914547 2.326936 1.754979 0.000000 10 H 3.765061 4.153991 2.326936 2.914547 0.000000 11 H 4.153991 3.765061 2.914547 2.326936 1.754979 12 H 3.765061 4.153991 3.765061 4.153991 2.326936 13 H 4.153991 3.765061 4.153991 3.765061 2.914547 14 H 2.914547 2.326936 4.153991 3.765061 4.153991 15 H 2.326936 2.914547 3.765061 4.153991 3.765061 11 12 13 14 15 11 H 0.000000 12 H 2.914547 0.000000 13 H 2.326936 1.754979 0.000000 14 H 3.765061 2.914547 2.326936 0.000000 15 H 4.153991 2.326936 2.914547 1.754979 0.000000 Stoichiometry C5H10 Framework group D5H[5C2(C),5SGV(H2)] Deg. of freedom 3 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.324218 0.000000 2 6 0 -1.259406 0.409206 0.000000 3 6 0 -0.778356 -1.071315 0.000000 4 6 0 0.778356 -1.071315 0.000000 5 6 0 1.259406 0.409206 0.000000 6 1 0 1.882531 0.611671 0.877490 7 1 0 1.882531 0.611671 -0.877490 8 1 0 1.163468 -1.601376 0.877490 9 1 0 1.163468 -1.601376 -0.877490 10 1 0 -1.163468 -1.601376 0.877490 11 1 0 -1.163468 -1.601376 -0.877490 12 1 0 -1.882531 0.611671 0.877490 13 1 0 -1.882531 0.611671 -0.877490 14 1 0 0.000000 1.979410 -0.877490 15 1 0 0.000000 1.979410 0.877490 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3085349 6.3085349 3.4925875 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 29 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.6217141012 Hartrees. NAtoms= 15 NActive= 15 NUniq= 2 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= 95 RedAO= T EigKep= 4.05D-03 NBF= 36 13 29 17 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 36 13 29 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/124485/Gau-32036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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=13116495. 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) = -196.549777734 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 0.002480343 0.000000000 0.001802075 2 6 0.002480343 0.000000000 -0.001802075 3 6 -0.000947407 0.000000000 -0.002915818 4 6 -0.003065873 0.000000000 0.000000000 5 6 -0.000947407 0.000000000 0.002915818 6 1 0.000153750 -0.000195024 -0.000473194 7 1 0.000153750 0.000195024 -0.000473194 8 1 0.000497545 -0.000195024 0.000000000 9 1 0.000497545 0.000195024 0.000000000 10 1 0.000153750 -0.000195024 0.000473194 11 1 0.000153750 0.000195024 0.000473194 12 1 -0.000402523 -0.000195024 0.000292450 13 1 -0.000402523 0.000195024 0.000292450 14 1 -0.000402523 0.000195024 -0.000292450 15 1 -0.000402523 -0.000195024 -0.000292450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065873 RMS 0.001052550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001761512 RMS 0.000437255 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.29D-03 DEPred=-8.43D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8389D-01 Trust test= 8.64D-01 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00602 0.02195 0.02195 0.04128 Eigenvalues --- 0.04128 0.04128 0.05094 0.05094 0.05592 Eigenvalues --- 0.05592 0.05851 0.05928 0.07730 0.07730 Eigenvalues --- 0.07730 0.07730 0.07730 0.09395 0.09395 Eigenvalues --- 0.11706 0.11706 0.21788 0.21788 0.29300 Eigenvalues --- 0.29300 0.31111 0.31111 0.33699 0.34727 Eigenvalues --- 0.34814 0.34814 0.34814 0.34814 0.34814 Eigenvalues --- 0.34814 0.34814 0.34814 0.34814 RFO step: Lambda=-5.89451514D-05 EMin= 6.01920837D-03 Quartic linear search produced a step of -0.03075. Iteration 1 RMS(Cart)= 0.00143915 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 ClnCor: largest displacement from symmetrization is 5.03D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94176 -0.00176 -0.00258 -0.00303 -0.00561 2.93615 R2 2.94176 -0.00176 -0.00258 -0.00303 -0.00561 2.93615 R3 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R4 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R5 2.94176 -0.00176 -0.00258 -0.00303 -0.00561 2.93615 R6 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R7 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R8 2.94176 -0.00176 -0.00258 -0.00303 -0.00561 2.93615 R9 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R10 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R11 2.94176 -0.00176 -0.00258 -0.00303 -0.00561 2.93615 R12 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R13 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R14 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 R15 2.06946 0.00014 -0.00030 0.00068 0.00038 2.06984 A1 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A2 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A3 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A4 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A5 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A6 1.85886 -0.00028 0.00159 -0.00631 -0.00472 1.85414 A7 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A8 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A9 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A10 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A11 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A12 1.85886 -0.00028 0.00159 -0.00631 -0.00472 1.85414 A13 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A14 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A15 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A16 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A17 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A18 1.85886 -0.00028 0.00159 -0.00631 -0.00472 1.85414 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A21 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A22 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A23 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A24 1.85886 -0.00028 0.00159 -0.00631 -0.00472 1.85414 A25 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A26 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A27 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A28 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A29 1.93015 0.00007 -0.00040 0.00159 0.00119 1.93133 A30 1.85886 -0.00028 0.00159 -0.00631 -0.00472 1.85414 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D3 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D4 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D5 -2.05479 0.00026 -0.00146 0.00583 0.00436 -2.05042 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.05479 -0.00026 0.00146 -0.00583 -0.00436 2.05042 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D12 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D13 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D14 2.05479 -0.00026 0.00146 -0.00583 -0.00436 2.05042 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.05479 0.00026 -0.00146 0.00583 0.00436 -2.05042 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D21 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D22 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.05479 -0.00026 0.00146 -0.00583 -0.00436 2.05042 D25 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D26 -2.05479 0.00026 -0.00146 0.00583 0.00436 -2.05042 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D30 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D31 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.05479 -0.00026 0.00146 -0.00583 -0.00436 2.05042 D34 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D35 -2.05479 0.00026 -0.00146 0.00583 0.00436 -2.05042 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D39 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D40 -2.11420 -0.00013 0.00073 -0.00291 -0.00218 -2.11638 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.05479 -0.00026 0.00146 -0.00583 -0.00436 2.05042 D43 2.11420 0.00013 -0.00073 0.00291 0.00218 2.11638 D44 -2.05479 0.00026 -0.00146 0.00583 0.00436 -2.05042 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.004772 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-3.814165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028452 0.000000 -0.020672 2 6 0 -0.028452 0.000000 1.533072 3 6 0 1.449246 0.000000 2.013205 4 6 0 2.362513 0.000000 0.756200 5 6 0 1.449246 0.000000 -0.500805 6 1 0 1.652388 0.876101 -1.126013 7 1 0 1.652388 -0.876101 -1.126013 8 1 0 3.019895 0.876101 0.756200 9 1 0 3.019895 -0.876101 0.756200 10 1 0 1.652388 0.876101 2.638413 11 1 0 1.652388 -0.876101 2.638413 12 1 0 -0.560286 0.876101 1.919471 13 1 0 -0.560286 -0.876101 1.919471 14 1 0 -0.560286 -0.876101 -0.407071 15 1 0 -0.560286 0.876101 -0.407071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553744 0.000000 3 C 2.514010 1.553744 0.000000 4 C 2.514010 2.514010 1.553744 0.000000 5 C 1.553744 2.514010 2.514010 1.553744 0.000000 6 H 2.194209 3.265503 3.265503 2.194209 1.095310 7 H 2.194209 3.265503 3.265503 2.194209 1.095310 8 H 3.265503 3.265503 2.194209 1.095310 2.194209 9 H 3.265503 3.265503 2.194209 1.095310 2.194209 10 H 3.265503 2.194209 1.095310 2.194209 3.265503 11 H 3.265503 2.194209 1.095310 2.194209 3.265503 12 H 2.194209 1.095310 2.194209 3.265503 3.265503 13 H 2.194209 1.095310 2.194209 3.265503 3.265503 14 H 1.095310 2.194209 3.265503 3.265503 2.194209 15 H 1.095310 2.194209 3.265503 3.265503 2.194209 6 7 8 9 10 6 H 0.000000 7 H 1.752202 0.000000 8 H 2.326543 2.912561 0.000000 9 H 2.912561 2.326543 1.752202 0.000000 10 H 3.764425 4.152241 2.326543 2.912561 0.000000 11 H 4.152241 3.764425 2.912561 2.326543 1.752202 12 H 3.764425 4.152241 3.764425 4.152241 2.326543 13 H 4.152241 3.764425 4.152241 3.764425 2.912561 14 H 2.912561 2.326543 4.152241 3.764425 4.152241 15 H 2.326543 2.912561 3.764425 4.152241 3.764425 11 12 13 14 15 11 H 0.000000 12 H 2.912561 0.000000 13 H 2.326543 1.752202 0.000000 14 H 3.764425 2.912561 2.326543 0.000000 15 H 4.152241 2.326543 2.912561 1.752202 0.000000 Stoichiometry C5H10 Framework group D5H[5C2(C),5SGV(H2)] Deg. of freedom 3 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.321693 0.000000 2 6 0 -1.257005 0.408426 0.000000 3 6 0 -0.776872 -1.069272 0.000000 4 6 0 0.776872 -1.069272 0.000000 5 6 0 1.257005 0.408426 0.000000 6 1 0 1.882213 0.611568 0.876101 7 1 0 1.882213 0.611568 -0.876101 8 1 0 1.163271 -1.601106 0.876101 9 1 0 1.163271 -1.601106 -0.876101 10 1 0 -1.163271 -1.601106 0.876101 11 1 0 -1.163271 -1.601106 -0.876101 12 1 0 -1.882213 0.611568 0.876101 13 1 0 -1.882213 0.611568 -0.876101 14 1 0 0.000000 1.979076 -0.876101 15 1 0 0.000000 1.979076 0.876101 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3268292 6.3268292 3.5026135 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 29 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8490946472 Hartrees. NAtoms= 15 NActive= 15 NUniq= 2 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= 95 RedAO= T EigKep= 4.02D-03 NBF= 36 13 29 17 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 36 13 29 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/124485/Gau-32036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=13116495. 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) = -196.549825742 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000729590 0.000000000 0.000530078 2 6 0.000729590 0.000000000 -0.000530078 3 6 -0.000278679 0.000000000 -0.000857684 4 6 -0.000901823 0.000000000 0.000000000 5 6 -0.000278679 0.000000000 0.000857684 6 1 0.000072825 -0.000028839 -0.000224131 7 1 0.000072825 0.000028839 -0.000224131 8 1 0.000235666 -0.000028839 0.000000000 9 1 0.000235666 0.000028839 0.000000000 10 1 0.000072825 -0.000028839 0.000224131 11 1 0.000072825 0.000028839 0.000224131 12 1 -0.000190657 -0.000028839 0.000138521 13 1 -0.000190657 0.000028839 0.000138521 14 1 -0.000190657 0.000028839 -0.000138521 15 1 -0.000190657 -0.000028839 -0.000138521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901823 RMS 0.000320767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366198 RMS 0.000107937 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.80D-05 DEPred=-3.81D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 8.4853D-01 7.2488D-02 Trust test= 1.26D+00 RLast= 2.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00602 0.00602 0.02189 0.02189 0.04116 Eigenvalues --- 0.04116 0.04116 0.04922 0.05085 0.05085 Eigenvalues --- 0.05584 0.05584 0.05860 0.07740 0.07740 Eigenvalues --- 0.07740 0.07740 0.07740 0.09403 0.09403 Eigenvalues --- 0.11714 0.11714 0.21777 0.21777 0.29222 Eigenvalues --- 0.29290 0.29290 0.31111 0.31111 0.34814 Eigenvalues --- 0.34814 0.34814 0.34814 0.34814 0.34814 Eigenvalues --- 0.34814 0.34814 0.34814 0.35035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.84817100D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38224 -0.38224 Iteration 1 RMS(Cart)= 0.00063567 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 7.40D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93615 -0.00037 -0.00214 0.00039 -0.00175 2.93440 R2 2.93615 -0.00037 -0.00214 0.00039 -0.00175 2.93440 R3 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R4 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R5 2.93615 -0.00037 -0.00214 0.00039 -0.00175 2.93440 R6 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R7 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R8 2.93615 -0.00037 -0.00214 0.00039 -0.00175 2.93440 R9 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R10 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R11 2.93615 -0.00037 -0.00214 0.00039 -0.00175 2.93440 R12 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R13 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R14 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 R15 2.06984 0.00012 0.00015 0.00032 0.00047 2.07030 A1 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A2 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A3 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A4 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A5 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A6 1.85414 -0.00011 -0.00181 -0.00083 -0.00263 1.85151 A7 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A8 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A9 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A10 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A11 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A12 1.85414 -0.00011 -0.00181 -0.00083 -0.00263 1.85151 A13 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A14 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A15 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A16 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A17 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A18 1.85414 -0.00011 -0.00181 -0.00083 -0.00263 1.85151 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A21 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A22 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A23 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A24 1.85414 -0.00011 -0.00181 -0.00083 -0.00263 1.85151 A25 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A26 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A27 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A28 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A29 1.93133 0.00003 0.00045 0.00021 0.00066 1.93199 A30 1.85414 -0.00011 -0.00181 -0.00083 -0.00263 1.85151 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D3 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D4 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D5 -2.05042 0.00010 0.00167 0.00076 0.00243 -2.04799 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.05042 -0.00010 -0.00167 -0.00076 -0.00243 2.04799 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D12 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D13 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D14 2.05042 -0.00010 -0.00167 -0.00076 -0.00243 2.04799 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.05042 0.00010 0.00167 0.00076 0.00243 -2.04799 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D21 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D22 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.05042 -0.00010 -0.00167 -0.00076 -0.00243 2.04799 D25 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D26 -2.05042 0.00010 0.00167 0.00076 0.00243 -2.04799 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D30 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D31 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.05042 -0.00010 -0.00167 -0.00076 -0.00243 2.04799 D34 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D35 -2.05042 0.00010 0.00167 0.00076 0.00243 -2.04799 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D39 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D40 -2.11638 -0.00005 -0.00083 -0.00038 -0.00122 -2.11760 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.05042 -0.00010 -0.00167 -0.00076 -0.00243 2.04799 D43 2.11638 0.00005 0.00083 0.00038 0.00122 2.11760 D44 -2.05042 0.00010 0.00167 0.00076 0.00243 -2.04799 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-4.684378D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = -0.0004 ! ! R2 R(1,5) 1.5537 -DE/DX = -0.0004 ! ! R3 R(1,14) 1.0953 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.0953 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5537 -DE/DX = -0.0004 ! ! R6 R(2,12) 1.0953 -DE/DX = 0.0001 ! ! R7 R(2,13) 1.0953 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5537 -DE/DX = -0.0004 ! ! R9 R(3,10) 1.0953 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.0953 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5537 -DE/DX = -0.0004 ! ! R12 R(4,8) 1.0953 -DE/DX = 0.0001 ! ! R13 R(4,9) 1.0953 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.0953 -DE/DX = 0.0001 ! ! R15 R(5,7) 1.0953 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.0 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6572 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6572 -DE/DX = 0.0 ! ! A4 A(5,1,14) 110.6572 -DE/DX = 0.0 ! ! A5 A(5,1,15) 110.6572 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.2345 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 108.0 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.6572 -DE/DX = 0.0 ! ! A9 A(1,2,13) 110.6572 -DE/DX = 0.0 ! ! A10 A(3,2,12) 110.6572 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.6572 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.2345 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 108.0 -DE/DX = 0.0 ! ! A14 A(2,3,10) 110.6572 -DE/DX = 0.0 ! ! A15 A(2,3,11) 110.6572 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.6572 -DE/DX = 0.0 ! ! A17 A(4,3,11) 110.6572 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.2345 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 108.0 -DE/DX = 0.0 ! ! A20 A(3,4,8) 110.6572 -DE/DX = 0.0 ! ! A21 A(3,4,9) 110.6572 -DE/DX = 0.0 ! ! A22 A(5,4,8) 110.6572 -DE/DX = 0.0 ! ! A23 A(5,4,9) 110.6572 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.2345 -DE/DX = -0.0001 ! ! A25 A(1,5,4) 108.0 -DE/DX = 0.0 ! ! A26 A(1,5,6) 110.6572 -DE/DX = 0.0 ! ! A27 A(1,5,7) 110.6572 -DE/DX = 0.0 ! ! A28 A(4,5,6) 110.6572 -DE/DX = 0.0 ! ! A29 A(4,5,7) 110.6572 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.2345 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 121.2597 -DE/DX = 0.0001 ! ! D3 D(5,1,2,13) -121.2597 -DE/DX = -0.0001 ! ! D4 D(14,1,2,3) 121.2597 -DE/DX = 0.0001 ! ! D5 D(14,1,2,12) -117.4806 -DE/DX = 0.0001 ! ! D6 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -121.2597 -DE/DX = -0.0001 ! ! D8 D(15,1,2,12) 0.0 -DE/DX = 0.0 ! ! D9 D(15,1,2,13) 117.4806 -DE/DX = -0.0001 ! ! D10 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -121.2597 -DE/DX = -0.0001 ! ! D12 D(2,1,5,7) 121.2597 -DE/DX = 0.0001 ! ! D13 D(14,1,5,4) -121.2597 -DE/DX = -0.0001 ! ! D14 D(14,1,5,6) 117.4806 -DE/DX = -0.0001 ! ! D15 D(14,1,5,7) 0.0 -DE/DX = 0.0 ! ! D16 D(15,1,5,4) 121.2597 -DE/DX = 0.0001 ! ! D17 D(15,1,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(15,1,5,7) -117.4806 -DE/DX = 0.0001 ! ! D19 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 121.2597 -DE/DX = 0.0001 ! ! D21 D(1,2,3,11) -121.2597 -DE/DX = -0.0001 ! ! D22 D(12,2,3,4) -121.2597 -DE/DX = -0.0001 ! ! D23 D(12,2,3,10) 0.0 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) 117.4806 -DE/DX = -0.0001 ! ! D25 D(13,2,3,4) 121.2597 -DE/DX = 0.0001 ! ! D26 D(13,2,3,10) -117.4806 -DE/DX = 0.0001 ! ! D27 D(13,2,3,11) 0.0 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 121.2597 -DE/DX = 0.0001 ! ! D30 D(2,3,4,9) -121.2597 -DE/DX = -0.0001 ! ! D31 D(10,3,4,5) -121.2597 -DE/DX = -0.0001 ! ! D32 D(10,3,4,8) 0.0 -DE/DX = 0.0 ! ! D33 D(10,3,4,9) 117.4806 -DE/DX = -0.0001 ! ! D34 D(11,3,4,5) 121.2597 -DE/DX = 0.0001 ! ! D35 D(11,3,4,8) -117.4806 -DE/DX = 0.0001 ! ! D36 D(11,3,4,9) 0.0 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 121.2597 -DE/DX = 0.0001 ! ! D39 D(3,4,5,7) -121.2597 -DE/DX = -0.0001 ! ! D40 D(8,4,5,1) -121.2597 -DE/DX = -0.0001 ! ! D41 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D42 D(8,4,5,7) 117.4806 -DE/DX = -0.0001 ! ! D43 D(9,4,5,1) 121.2597 -DE/DX = 0.0001 ! ! D44 D(9,4,5,6) -117.4806 -DE/DX = 0.0001 ! ! D45 D(9,4,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028452 0.000000 -0.020672 2 6 0 -0.028452 0.000000 1.533072 3 6 0 1.449246 0.000000 2.013205 4 6 0 2.362513 0.000000 0.756200 5 6 0 1.449246 0.000000 -0.500805 6 1 0 1.652388 0.876101 -1.126013 7 1 0 1.652388 -0.876101 -1.126013 8 1 0 3.019895 0.876101 0.756200 9 1 0 3.019895 -0.876101 0.756200 10 1 0 1.652388 0.876101 2.638413 11 1 0 1.652388 -0.876101 2.638413 12 1 0 -0.560286 0.876101 1.919471 13 1 0 -0.560286 -0.876101 1.919471 14 1 0 -0.560286 -0.876101 -0.407071 15 1 0 -0.560286 0.876101 -0.407071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553744 0.000000 3 C 2.514010 1.553744 0.000000 4 C 2.514010 2.514010 1.553744 0.000000 5 C 1.553744 2.514010 2.514010 1.553744 0.000000 6 H 2.194209 3.265503 3.265503 2.194209 1.095310 7 H 2.194209 3.265503 3.265503 2.194209 1.095310 8 H 3.265503 3.265503 2.194209 1.095310 2.194209 9 H 3.265503 3.265503 2.194209 1.095310 2.194209 10 H 3.265503 2.194209 1.095310 2.194209 3.265503 11 H 3.265503 2.194209 1.095310 2.194209 3.265503 12 H 2.194209 1.095310 2.194209 3.265503 3.265503 13 H 2.194209 1.095310 2.194209 3.265503 3.265503 14 H 1.095310 2.194209 3.265503 3.265503 2.194209 15 H 1.095310 2.194209 3.265503 3.265503 2.194209 6 7 8 9 10 6 H 0.000000 7 H 1.752202 0.000000 8 H 2.326543 2.912561 0.000000 9 H 2.912561 2.326543 1.752202 0.000000 10 H 3.764425 4.152241 2.326543 2.912561 0.000000 11 H 4.152241 3.764425 2.912561 2.326543 1.752202 12 H 3.764425 4.152241 3.764425 4.152241 2.326543 13 H 4.152241 3.764425 4.152241 3.764425 2.912561 14 H 2.912561 2.326543 4.152241 3.764425 4.152241 15 H 2.326543 2.912561 3.764425 4.152241 3.764425 11 12 13 14 15 11 H 0.000000 12 H 2.912561 0.000000 13 H 2.326543 1.752202 0.000000 14 H 3.764425 2.912561 2.326543 0.000000 15 H 4.152241 2.326543 2.912561 1.752202 0.000000 Stoichiometry C5H10 Framework group D5H[5C2(C),5SGV(H2)] Deg. of freedom 3 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.321693 0.000000 2 6 0 -1.257005 0.408426 0.000000 3 6 0 -0.776872 -1.069272 0.000000 4 6 0 0.776872 -1.069272 0.000000 5 6 0 1.257005 0.408426 0.000000 6 1 0 1.882213 0.611568 0.876101 7 1 0 1.882213 0.611568 -0.876101 8 1 0 1.163271 -1.601106 0.876101 9 1 0 1.163271 -1.601106 -0.876101 10 1 0 -1.163271 -1.601106 0.876101 11 1 0 -1.163271 -1.601106 -0.876101 12 1 0 -1.882213 0.611568 0.876101 13 1 0 -1.882213 0.611568 -0.876101 14 1 0 0.000000 1.979076 -0.876101 15 1 0 0.000000 1.979076 0.876101 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3268292 6.3268292 3.5026135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") Virtual (A1') (A2") (E1') (E1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (E2') (E2') (A2') (A2") (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1") (E1") (E1') (E1') (A2') (A1') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2") (E2") (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E2") (E2") (E2') (E2') (E2') (E2') (A1') (E1") (E1") (A2") (E1') (E1') (E1") (E1") (A1") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17189 -10.17177 -10.17177 -10.17156 -10.17156 Alpha occ. eigenvalues -- -0.81033 -0.69929 -0.69929 -0.55519 -0.55519 Alpha occ. eigenvalues -- -0.47410 -0.45959 -0.40577 -0.40577 -0.33134 Alpha occ. eigenvalues -- -0.33134 -0.32276 -0.32276 -0.30627 -0.30627 Alpha virt. eigenvalues -- 0.08120 0.08664 0.14309 0.14309 0.16994 Alpha virt. eigenvalues -- 0.16994 0.17743 0.17743 0.18864 0.18864 Alpha virt. eigenvalues -- 0.27081 0.27081 0.30448 0.30448 0.36174 Alpha virt. eigenvalues -- 0.49794 0.57911 0.57911 0.58326 0.63043 Alpha virt. eigenvalues -- 0.63043 0.67088 0.67088 0.67737 0.67737 Alpha virt. eigenvalues -- 0.69222 0.69222 0.83106 0.83849 0.84745 Alpha virt. eigenvalues -- 0.84745 0.86432 0.89160 0.89160 0.93677 Alpha virt. eigenvalues -- 0.93677 0.95560 0.96509 0.96509 0.97292 Alpha virt. eigenvalues -- 0.97292 1.29091 1.29091 1.33115 1.72809 Alpha virt. eigenvalues -- 1.72809 1.75355 1.75355 1.76214 1.76214 Alpha virt. eigenvalues -- 1.85808 1.85808 1.94244 2.01483 2.01483 Alpha virt. eigenvalues -- 2.05877 2.06536 2.06536 2.19421 2.19421 Alpha virt. eigenvalues -- 2.26586 2.35803 2.35803 2.53996 2.53996 Alpha virt. eigenvalues -- 2.57691 2.57691 2.59591 2.59591 2.86794 Alpha virt. eigenvalues -- 4.08873 4.28097 4.28097 4.58576 4.58576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020908 0.373786 -0.064262 -0.064262 0.373786 -0.034736 2 C 0.373786 5.020908 0.373786 -0.064262 -0.064262 0.003776 3 C -0.064262 0.373786 5.020908 0.373786 -0.064262 0.003776 4 C -0.064262 -0.064262 0.373786 5.020908 0.373786 -0.034736 5 C 0.373786 -0.064262 -0.064262 0.373786 5.020908 0.379054 6 H -0.034736 0.003776 0.003776 -0.034736 0.379054 0.594997 7 H -0.034736 0.003776 0.003776 -0.034736 0.379054 -0.038012 8 H 0.003776 0.003776 -0.034736 0.379054 -0.034736 -0.009590 9 H 0.003776 0.003776 -0.034736 0.379054 -0.034736 0.004248 10 H 0.003776 -0.034736 0.379054 -0.034736 0.003776 -0.000159 11 H 0.003776 -0.034736 0.379054 -0.034736 0.003776 -0.000115 12 H -0.034736 0.379054 -0.034736 0.003776 0.003776 -0.000159 13 H -0.034736 0.379054 -0.034736 0.003776 0.003776 -0.000115 14 H 0.379054 -0.034736 0.003776 0.003776 -0.034736 0.004248 15 H 0.379054 -0.034736 0.003776 0.003776 -0.034736 -0.009590 7 8 9 10 11 12 1 C -0.034736 0.003776 0.003776 0.003776 0.003776 -0.034736 2 C 0.003776 0.003776 0.003776 -0.034736 -0.034736 0.379054 3 C 0.003776 -0.034736 -0.034736 0.379054 0.379054 -0.034736 4 C -0.034736 0.379054 0.379054 -0.034736 -0.034736 0.003776 5 C 0.379054 -0.034736 -0.034736 0.003776 0.003776 0.003776 6 H -0.038012 -0.009590 0.004248 -0.000159 -0.000115 -0.000159 7 H 0.594997 0.004248 -0.009590 -0.000115 -0.000159 -0.000115 8 H 0.004248 0.594997 -0.038012 -0.009590 0.004248 -0.000159 9 H -0.009590 -0.038012 0.594997 0.004248 -0.009590 -0.000115 10 H -0.000115 -0.009590 0.004248 0.594997 -0.038012 -0.009590 11 H -0.000159 0.004248 -0.009590 -0.038012 0.594997 0.004248 12 H -0.000115 -0.000159 -0.000115 -0.009590 0.004248 0.594997 13 H -0.000159 -0.000115 -0.000159 0.004248 -0.009590 -0.038012 14 H -0.009590 -0.000115 -0.000159 -0.000115 -0.000159 0.004248 15 H 0.004248 -0.000159 -0.000115 -0.000159 -0.000115 -0.009590 13 14 15 1 C -0.034736 0.379054 0.379054 2 C 0.379054 -0.034736 -0.034736 3 C -0.034736 0.003776 0.003776 4 C 0.003776 0.003776 0.003776 5 C 0.003776 -0.034736 -0.034736 6 H -0.000115 0.004248 -0.009590 7 H -0.000159 -0.009590 0.004248 8 H -0.000115 -0.000115 -0.000159 9 H -0.000159 -0.000159 -0.000115 10 H 0.004248 -0.000115 -0.000159 11 H -0.009590 -0.000159 -0.000115 12 H -0.038012 0.004248 -0.009590 13 H 0.594997 -0.009590 0.004248 14 H -0.009590 0.594997 -0.038012 15 H 0.004248 -0.038012 0.594997 Mulliken charges: 1 1 C -0.274226 2 C -0.274226 3 C -0.274226 4 C -0.274226 5 C -0.274226 6 H 0.137113 7 H 0.137113 8 H 0.137113 9 H 0.137113 10 H 0.137113 11 H 0.137113 12 H 0.137113 13 H 0.137113 14 H 0.137113 15 H 0.137113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 Electronic spatial extent (au): = 428.0471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4872 YY= -33.4872 ZZ= -32.0498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4791 YY= -0.4791 ZZ= 0.9583 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.0863 YYYY= -263.0863 ZZZZ= -66.6242 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.6954 XXZZ= -51.0478 YYZZ= -51.0478 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.848490946472D+02 E-N=-8.236661968208D+02 KE= 1.945295141792D+02 Symmetry A1 KE= 1.104314095123D+02 Symmetry A2 KE= 4.128860552699D+00 Symmetry B1 KE= 7.417748353264D+01 Symmetry B2 KE= 5.791760581522D+00 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,5,D9,0 H,2,B12,1,A11,5,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.55374353 B2=1.55374353 B3=1.55374353 B4=1.55374353 B5=1.09531009 B6=1.09531009 B7=1.09531009 B8=1.09531009 B9=1.09531009 B10=1.09531009 B11=1.09531009 B12=1.09531009 B13=1.09531009 B14=1.09531009 A1=108. A2=108. A3=108. A4=110.65723241 A5=110.65723241 A6=110.65723241 A7=110.65723241 A8=110.65723241 A9=110.65723241 A10=110.65723241 A11=110.65723241 A12=110.65723241 A13=110.65723241 D1=0. D2=0. D3=121.2596772 D4=-121.2596772 D5=121.2596772 D6=-121.2596772 D7=121.2596772 D8=-121.2596772 D9=121.2596772 D10=-121.2596772 D11=121.2596772 D12=-121.2596772 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H10\BESSELMAN\20-May-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10 D5H planar\\0,1 \C,-0.0284523305,0.,-0.0206718283\C,-0.0284523305,0.,1.5330717051\C,1. 4492455815,0.,2.0132048618\C,2.3625131163,0.,0.7561999384\C,1.44924558 15,0.,-0.500804985\H,1.652387902,0.8761008048,-1.1260127604\H,1.652387 902,-0.8761008048,-1.1260127604\H,3.0198954745,0.8761008048,0.75619993 84\H,3.0198954745,-0.8761008048,0.7561999384\H,1.652387902,0.876100804 8,2.6384126373\H,1.652387902,-0.8761008048,2.6384126373\H,-0.560285830 1,0.8761008048,1.9194713604\H,-0.5602858301,-0.8761008048,1.9194713604 \H,-0.5602858301,-0.8761008048,-0.4070714835\H,-0.5602858301,0.8761008 048,-0.4070714835\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-196.549825 7\RMSD=2.084e-09\RMSF=3.208e-04\Dipole=0.,0.,0.\Quadrupole=-0.3562297, 0.7124593,-0.3562297,0.,0.,0.\PG=D05H [5C2(C1),5SGV(H2)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 52.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat May 20 12:14:07 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-13362/124485/Gau-32036.chk" ---------------- C5H10 D5H planar ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0284523306,0.,-0.0206718282 C,0,-0.0284523306,0.,1.5330717052 C,0,1.4492455815,0.,2.0132048619 C,0,2.3625131163,0.,0.7561999385 C,0,1.4492455815,0.,-0.5008049849 H,0,1.652387902,0.8761008048,-1.1260127603 H,0,1.652387902,-0.8761008048,-1.1260127603 H,0,3.0198954744,0.8761008048,0.7561999385 H,0,3.0198954744,-0.8761008048,0.7561999385 H,0,1.652387902,0.8761008048,2.6384126373 H,0,1.652387902,-0.8761008048,2.6384126373 H,0,-0.5602858301,0.8761008048,1.9194713604 H,0,-0.5602858301,-0.8761008048,1.9194713604 H,0,-0.5602858301,-0.8761008048,-0.4070714835 H,0,-0.5602858301,0.8761008048,-0.4070714835 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5537 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5537 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0953 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0953 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5537 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0953 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5537 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0953 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0953 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.6572 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.6572 calculate D2E/DX2 analytically ! ! A4 A(5,1,14) 110.6572 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 110.6572 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.2345 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.0 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 110.6572 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 110.6572 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 110.6572 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 110.6572 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 106.2345 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.0 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 110.6572 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 110.6572 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 110.6572 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 110.6572 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 106.2345 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.0 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 110.6572 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 110.6572 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 110.6572 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 110.6572 calculate D2E/DX2 analytically ! ! A24 A(8,4,9) 106.2345 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 108.0 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 110.6572 calculate D2E/DX2 analytically ! ! A27 A(1,5,7) 110.6572 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 110.6572 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 110.6572 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 106.2345 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) 121.2597 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) -121.2597 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 121.2597 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,12) -117.4806 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -121.2597 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,13) 117.4806 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -121.2597 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) 121.2597 calculate D2E/DX2 analytically ! ! D13 D(14,1,5,4) -121.2597 calculate D2E/DX2 analytically ! ! D14 D(14,1,5,6) 117.4806 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D16 D(15,1,5,4) 121.2597 calculate D2E/DX2 analytically ! ! D17 D(15,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(15,1,5,7) -117.4806 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,10) 121.2597 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,11) -121.2597 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) -121.2597 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,11) 117.4806 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) 121.2597 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,10) -117.4806 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,11) 0.0 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 121.2597 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) -121.2597 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,5) -121.2597 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,9) 117.4806 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,5) 121.2597 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,8) -117.4806 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 121.2597 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,7) -121.2597 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,1) -121.2597 calculate D2E/DX2 analytically ! ! D41 D(8,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,7) 117.4806 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,1) 121.2597 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,6) -117.4806 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,7) 0.0 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 -0.028452 0.000000 -0.020672 2 6 0 -0.028452 0.000000 1.533072 3 6 0 1.449246 0.000000 2.013205 4 6 0 2.362513 0.000000 0.756200 5 6 0 1.449246 0.000000 -0.500805 6 1 0 1.652388 0.876101 -1.126013 7 1 0 1.652388 -0.876101 -1.126013 8 1 0 3.019895 0.876101 0.756200 9 1 0 3.019895 -0.876101 0.756200 10 1 0 1.652388 0.876101 2.638413 11 1 0 1.652388 -0.876101 2.638413 12 1 0 -0.560286 0.876101 1.919471 13 1 0 -0.560286 -0.876101 1.919471 14 1 0 -0.560286 -0.876101 -0.407071 15 1 0 -0.560286 0.876101 -0.407071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553744 0.000000 3 C 2.514010 1.553744 0.000000 4 C 2.514010 2.514010 1.553744 0.000000 5 C 1.553744 2.514010 2.514010 1.553744 0.000000 6 H 2.194209 3.265503 3.265503 2.194209 1.095310 7 H 2.194209 3.265503 3.265503 2.194209 1.095310 8 H 3.265503 3.265503 2.194209 1.095310 2.194209 9 H 3.265503 3.265503 2.194209 1.095310 2.194209 10 H 3.265503 2.194209 1.095310 2.194209 3.265503 11 H 3.265503 2.194209 1.095310 2.194209 3.265503 12 H 2.194209 1.095310 2.194209 3.265503 3.265503 13 H 2.194209 1.095310 2.194209 3.265503 3.265503 14 H 1.095310 2.194209 3.265503 3.265503 2.194209 15 H 1.095310 2.194209 3.265503 3.265503 2.194209 6 7 8 9 10 6 H 0.000000 7 H 1.752202 0.000000 8 H 2.326543 2.912561 0.000000 9 H 2.912561 2.326543 1.752202 0.000000 10 H 3.764425 4.152241 2.326543 2.912561 0.000000 11 H 4.152241 3.764425 2.912561 2.326543 1.752202 12 H 3.764425 4.152241 3.764425 4.152241 2.326543 13 H 4.152241 3.764425 4.152241 3.764425 2.912561 14 H 2.912561 2.326543 4.152241 3.764425 4.152241 15 H 2.326543 2.912561 3.764425 4.152241 3.764425 11 12 13 14 15 11 H 0.000000 12 H 2.912561 0.000000 13 H 2.326543 1.752202 0.000000 14 H 3.764425 2.912561 2.326543 0.000000 15 H 4.152241 2.326543 2.912561 1.752202 0.000000 Stoichiometry C5H10 Framework group D5H[5C2(C),5SGV(H2)] Deg. of freedom 3 Full point group D5H NOp 20 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.321693 0.000000 2 6 0 -1.257005 0.408426 0.000000 3 6 0 -0.776872 -1.069272 0.000000 4 6 0 0.776872 -1.069272 0.000000 5 6 0 1.257005 0.408426 0.000000 6 1 0 1.882213 0.611568 0.876101 7 1 0 1.882213 0.611568 -0.876101 8 1 0 1.163271 -1.601106 0.876101 9 1 0 1.163271 -1.601106 -0.876101 10 1 0 -1.163271 -1.601106 0.876101 11 1 0 -1.163271 -1.601106 -0.876101 12 1 0 -1.882213 0.611568 0.876101 13 1 0 -1.882213 0.611568 -0.876101 14 1 0 0.000000 1.979076 -0.876101 15 1 0 0.000000 1.979076 0.876101 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3268292 6.3268292 3.5026135 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 29 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 184.8490946472 Hartrees. NAtoms= 15 NActive= 15 NUniq= 2 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= 95 RedAO= T EigKep= 4.02D-03 NBF= 36 13 29 17 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 36 13 29 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/124485/Gau-32036.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") Virtual (A1') (A2") (E1') (E1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (E2') (E2') (A2') (A2") (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1") (E1") (E1') (E1') (A2') (A1') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2") (E2") (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E2") (E2") (E2') (E2') (E2') (E2') (A1') (E1") (E1") (A2") (E1') (E1') (E1") (E1") (A1") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') Keep R1 ints in memory in symmetry-blocked form, NReq=13116495. 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) = -196.549825742 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 95 NOA= 20 NOB= 20 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=13073736. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.67D-14 1.11D-08 XBig12= 2.83D+01 2.12D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.67D-14 1.11D-08 XBig12= 1.78D+00 4.49D-01. 9 vectors produced by pass 2 Test12= 1.67D-14 1.11D-08 XBig12= 2.86D-01 1.05D-01. 9 vectors produced by pass 3 Test12= 1.67D-14 1.11D-08 XBig12= 5.05D-03 1.38D-02. 9 vectors produced by pass 4 Test12= 1.67D-14 1.11D-08 XBig12= 9.43D-05 3.10D-03. 9 vectors produced by pass 5 Test12= 1.67D-14 1.11D-08 XBig12= 7.56D-07 2.06D-04. 9 vectors produced by pass 6 Test12= 1.67D-14 1.11D-08 XBig12= 9.54D-09 1.94D-05. 5 vectors produced by pass 7 Test12= 1.67D-14 1.11D-08 XBig12= 1.53D-11 8.05D-07. 2 vectors produced by pass 8 Test12= 1.67D-14 1.11D-08 XBig12= 3.05D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 49.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E1') (E1') (E2') (E2') (A1') (E1') (E1') (E2') (E2') (A2") (A1') (E1") (E1") (E2') (E2') (E1') (E1') (E2") (E2") Virtual (A1') (A2") (E1') (E1') (E1") (E1") (E1') (E1') (E2') (E2') (E2") (E2") (E2') (E2') (A2') (A2") (E2') (E2') (A1') (E1') (E1') (E2') (E2') (E1") (E1") (E1') (E1') (A2') (A1') (E2") (E2") (A2") (E1") (E1") (E1') (E1') (A1') (E2") (E2") (E2') (E2') (E1') (E1') (A1') (E1') (E1') (E2") (E2") (E2') (E2') (E2') (E2') (A1') (E1") (E1") (A2") (E1') (E1') (E1") (E1") (A1") (E2') (E2') (E2") (E2") (E1') (E1') (E2') (E2') (A2') (A1') (E1') (E1') (E2') (E2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -10.17189 -10.17177 -10.17177 -10.17156 -10.17156 Alpha occ. eigenvalues -- -0.81033 -0.69929 -0.69929 -0.55519 -0.55519 Alpha occ. eigenvalues -- -0.47410 -0.45959 -0.40577 -0.40577 -0.33134 Alpha occ. eigenvalues -- -0.33134 -0.32276 -0.32276 -0.30627 -0.30627 Alpha virt. eigenvalues -- 0.08120 0.08664 0.14309 0.14309 0.16994 Alpha virt. eigenvalues -- 0.16994 0.17743 0.17743 0.18864 0.18864 Alpha virt. eigenvalues -- 0.27081 0.27081 0.30448 0.30448 0.36174 Alpha virt. eigenvalues -- 0.49794 0.57911 0.57911 0.58326 0.63043 Alpha virt. eigenvalues -- 0.63043 0.67088 0.67088 0.67737 0.67737 Alpha virt. eigenvalues -- 0.69222 0.69222 0.83106 0.83849 0.84745 Alpha virt. eigenvalues -- 0.84745 0.86432 0.89160 0.89160 0.93677 Alpha virt. eigenvalues -- 0.93677 0.95560 0.96509 0.96509 0.97292 Alpha virt. eigenvalues -- 0.97292 1.29091 1.29091 1.33115 1.72809 Alpha virt. eigenvalues -- 1.72809 1.75355 1.75355 1.76214 1.76214 Alpha virt. eigenvalues -- 1.85808 1.85808 1.94244 2.01483 2.01483 Alpha virt. eigenvalues -- 2.05877 2.06536 2.06536 2.19421 2.19421 Alpha virt. eigenvalues -- 2.26586 2.35803 2.35803 2.53996 2.53996 Alpha virt. eigenvalues -- 2.57691 2.57691 2.59591 2.59591 2.86794 Alpha virt. eigenvalues -- 4.08873 4.28097 4.28097 4.58576 4.58576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.020908 0.373786 -0.064262 -0.064262 0.373786 -0.034736 2 C 0.373786 5.020908 0.373786 -0.064262 -0.064262 0.003776 3 C -0.064262 0.373786 5.020908 0.373786 -0.064262 0.003776 4 C -0.064262 -0.064262 0.373786 5.020908 0.373786 -0.034736 5 C 0.373786 -0.064262 -0.064262 0.373786 5.020908 0.379054 6 H -0.034736 0.003776 0.003776 -0.034736 0.379054 0.594997 7 H -0.034736 0.003776 0.003776 -0.034736 0.379054 -0.038012 8 H 0.003776 0.003776 -0.034736 0.379054 -0.034736 -0.009590 9 H 0.003776 0.003776 -0.034736 0.379054 -0.034736 0.004248 10 H 0.003776 -0.034736 0.379054 -0.034736 0.003776 -0.000159 11 H 0.003776 -0.034736 0.379054 -0.034736 0.003776 -0.000115 12 H -0.034736 0.379054 -0.034736 0.003776 0.003776 -0.000159 13 H -0.034736 0.379054 -0.034736 0.003776 0.003776 -0.000115 14 H 0.379054 -0.034736 0.003776 0.003776 -0.034736 0.004248 15 H 0.379054 -0.034736 0.003776 0.003776 -0.034736 -0.009590 7 8 9 10 11 12 1 C -0.034736 0.003776 0.003776 0.003776 0.003776 -0.034736 2 C 0.003776 0.003776 0.003776 -0.034736 -0.034736 0.379054 3 C 0.003776 -0.034736 -0.034736 0.379054 0.379054 -0.034736 4 C -0.034736 0.379054 0.379054 -0.034736 -0.034736 0.003776 5 C 0.379054 -0.034736 -0.034736 0.003776 0.003776 0.003776 6 H -0.038012 -0.009590 0.004248 -0.000159 -0.000115 -0.000159 7 H 0.594997 0.004248 -0.009590 -0.000115 -0.000159 -0.000115 8 H 0.004248 0.594997 -0.038012 -0.009590 0.004248 -0.000159 9 H -0.009590 -0.038012 0.594997 0.004248 -0.009590 -0.000115 10 H -0.000115 -0.009590 0.004248 0.594997 -0.038012 -0.009590 11 H -0.000159 0.004248 -0.009590 -0.038012 0.594997 0.004248 12 H -0.000115 -0.000159 -0.000115 -0.009590 0.004248 0.594997 13 H -0.000159 -0.000115 -0.000159 0.004248 -0.009590 -0.038012 14 H -0.009590 -0.000115 -0.000159 -0.000115 -0.000159 0.004248 15 H 0.004248 -0.000159 -0.000115 -0.000159 -0.000115 -0.009590 13 14 15 1 C -0.034736 0.379054 0.379054 2 C 0.379054 -0.034736 -0.034736 3 C -0.034736 0.003776 0.003776 4 C 0.003776 0.003776 0.003776 5 C 0.003776 -0.034736 -0.034736 6 H -0.000115 0.004248 -0.009590 7 H -0.000159 -0.009590 0.004248 8 H -0.000115 -0.000115 -0.000159 9 H -0.000159 -0.000159 -0.000115 10 H 0.004248 -0.000115 -0.000159 11 H -0.009590 -0.000159 -0.000115 12 H -0.038012 0.004248 -0.009590 13 H 0.594997 -0.009590 0.004248 14 H -0.009590 0.594997 -0.038012 15 H 0.004248 -0.038012 0.594997 Mulliken charges: 1 1 C -0.274226 2 C -0.274226 3 C -0.274226 4 C -0.274226 5 C -0.274226 6 H 0.137113 7 H 0.137113 8 H 0.137113 9 H 0.137113 10 H 0.137113 11 H 0.137113 12 H 0.137113 13 H 0.137113 14 H 0.137113 15 H 0.137113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 APT charges: 1 1 C 0.107423 2 C 0.107403 3 C 0.107409 4 C 0.107409 5 C 0.107403 6 H -0.053693 7 H -0.053693 8 H -0.053694 9 H -0.053694 10 H -0.053694 11 H -0.053694 12 H -0.053693 13 H -0.053693 14 H -0.053703 15 H -0.053703 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000018 2 C 0.000016 3 C 0.000020 4 C 0.000020 5 C 0.000016 Electronic spatial extent (au): = 428.0471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4872 YY= -33.4872 ZZ= -32.0498 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4791 YY= -0.4791 ZZ= 0.9583 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.0863 YYYY= -263.0863 ZZZZ= -66.6242 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.6954 XXZZ= -51.0478 YYZZ= -51.0478 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.848490946472D+02 E-N=-8.236661969347D+02 KE= 1.945295142305D+02 Symmetry A1 KE= 1.104314095463D+02 Symmetry A2 KE= 4.128860550558D+00 Symmetry B1 KE= 7.417748355375D+01 Symmetry B2 KE= 5.791760579814D+00 Exact polarizability: 51.281 0.000 51.280 0.000 0.000 46.253 Approx polarizability: 64.548 0.000 64.548 0.000 0.000 67.056 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 --- -200.9781 -200.9777 -0.0718 -0.0198 -0.0138 4.5919 Low frequencies --- 31.3464 31.3565 690.3021 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3759250 0.3759281 0.5595555 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 E2" E2" E2' Frequencies -- -200.9781 -200.9777 690.3021 Red. masses -- 1.5436 1.5436 5.6428 Frc consts -- 0.0367 0.0367 1.5842 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.14 -0.18 0.00 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.11 -0.16 0.20 0.00 3 6 0.00 0.00 -0.13 0.00 0.00 0.04 0.25 0.25 0.00 4 6 0.00 0.00 0.13 0.00 0.00 0.04 0.25 -0.25 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.11 -0.16 -0.20 0.00 6 1 0.14 0.09 -0.20 0.21 0.04 -0.28 -0.19 -0.07 -0.02 7 1 -0.14 -0.09 -0.20 -0.21 -0.04 -0.28 -0.19 -0.07 0.02 8 1 -0.16 0.20 0.32 -0.01 0.09 0.11 0.19 -0.26 0.02 9 1 0.16 -0.20 0.32 0.01 -0.09 0.11 0.19 -0.26 -0.03 10 1 -0.16 -0.20 -0.32 0.01 0.09 0.11 0.19 0.26 -0.03 11 1 0.16 0.20 -0.32 -0.01 -0.09 0.11 0.19 0.26 0.02 12 1 0.14 -0.09 0.20 -0.21 0.04 -0.28 -0.19 0.07 0.02 13 1 -0.14 0.09 0.20 0.21 -0.04 -0.28 -0.19 0.07 -0.02 14 1 -0.05 0.00 0.00 0.00 0.27 0.34 -0.01 0.00 0.00 15 1 0.05 0.00 0.00 0.00 -0.27 0.34 -0.01 0.00 0.00 4 5 6 E2' A2" E1" Frequencies -- 690.3050 738.3595 776.2572 Red. masses -- 5.6428 1.0531 1.1652 Frc consts -- 1.5843 0.3383 0.4137 IR Inten -- 0.0000 3.4827 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.37 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 0.32 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.07 3 6 0.07 -0.19 0.00 0.00 0.00 0.03 0.00 0.00 0.04 4 6 -0.07 -0.19 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 5 6 -0.32 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 6 1 -0.26 -0.08 -0.02 0.25 0.08 -0.17 -0.32 -0.15 0.19 7 1 -0.26 -0.08 0.02 -0.25 -0.08 -0.17 0.32 0.15 0.19 8 1 0.05 -0.09 0.01 0.16 -0.21 -0.17 -0.03 0.24 0.12 9 1 0.05 -0.09 -0.01 -0.16 0.21 -0.17 0.03 -0.24 0.12 10 1 -0.05 -0.09 0.01 -0.16 -0.21 -0.17 -0.03 -0.24 -0.12 11 1 -0.05 -0.09 -0.01 0.16 0.21 -0.17 0.03 0.24 -0.12 12 1 0.26 -0.08 -0.02 -0.25 0.08 -0.17 -0.32 0.15 -0.19 13 1 0.26 -0.08 0.02 0.25 -0.08 -0.17 0.32 -0.15 -0.19 14 1 0.00 0.34 -0.03 0.00 -0.27 -0.17 -0.14 0.00 0.00 15 1 0.00 0.34 0.03 0.00 0.27 -0.17 0.14 0.00 0.00 7 8 9 E1" A1' E1' Frequencies -- 776.2576 864.7454 924.9736 Red. masses -- 1.1652 4.6489 2.6356 Frc consts -- 0.4137 2.0482 1.3286 IR Inten -- 0.0000 0.0000 1.1322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 -0.26 0.00 0.15 0.00 0.00 2 6 0.00 0.00 -0.02 0.24 -0.08 0.00 -0.16 0.10 0.00 3 6 0.00 0.00 0.06 0.15 0.21 0.00 0.04 -0.16 0.00 4 6 0.00 0.00 0.06 -0.15 0.21 0.00 0.04 0.16 0.00 5 6 0.00 0.00 -0.02 -0.24 -0.08 0.00 -0.16 -0.10 0.00 6 1 -0.15 0.10 0.06 -0.25 -0.08 -0.01 -0.12 -0.16 -0.02 7 1 0.15 -0.10 0.06 -0.25 -0.08 0.01 -0.12 -0.16 0.02 8 1 0.24 -0.19 -0.16 -0.15 0.21 -0.01 0.19 0.26 -0.01 9 1 -0.24 0.19 -0.16 -0.15 0.21 0.01 0.19 0.26 0.01 10 1 -0.24 -0.19 -0.16 0.15 0.21 -0.01 0.19 -0.26 0.01 11 1 0.24 0.19 -0.16 0.15 0.21 0.01 0.19 -0.26 -0.01 12 1 0.15 0.10 0.06 0.25 -0.08 -0.01 -0.12 0.16 0.02 13 1 -0.15 -0.10 0.06 0.25 -0.08 0.01 -0.12 0.16 -0.02 14 1 0.00 0.37 0.20 0.00 -0.26 0.01 0.38 0.00 0.00 15 1 0.00 -0.37 0.20 0.00 -0.26 -0.01 0.38 0.00 0.00 10 11 12 E1' E2" E2" Frequencies -- 924.9738 1023.1197 1023.1208 Red. masses -- 2.6356 1.3023 1.3023 Frc consts -- 1.3286 0.8032 0.8032 IR Inten -- 1.1330 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 2 6 -0.10 -0.12 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 0.16 0.07 0.00 0.00 0.00 0.10 0.00 0.00 -0.03 4 6 -0.16 0.07 0.00 0.00 0.00 -0.10 0.00 0.00 -0.03 5 6 0.10 -0.12 0.00 0.00 0.00 0.06 0.00 0.00 0.08 6 1 0.16 -0.32 0.01 0.23 -0.22 -0.06 0.14 0.26 -0.08 7 1 0.16 -0.32 -0.01 -0.23 0.22 -0.06 -0.14 -0.26 -0.08 8 1 -0.26 -0.02 -0.01 -0.06 0.26 0.09 -0.31 -0.13 0.03 9 1 -0.26 -0.02 0.01 0.06 -0.26 0.09 0.31 0.13 0.03 10 1 0.26 -0.02 -0.01 -0.06 -0.26 -0.09 0.31 -0.13 0.03 11 1 0.26 -0.02 0.01 0.06 0.26 -0.09 -0.31 0.13 0.03 12 1 -0.16 -0.32 0.01 0.23 0.22 0.06 -0.14 0.26 -0.08 13 1 -0.16 -0.32 -0.01 -0.23 -0.22 0.06 0.14 -0.26 -0.08 14 1 0.00 0.17 -0.02 0.34 0.00 0.00 0.00 0.26 0.09 15 1 0.00 0.17 0.02 -0.34 0.00 0.00 0.00 -0.26 0.09 13 14 15 E2' E2' E2" Frequencies -- 1083.9319 1083.9320 1231.1423 Red. masses -- 3.6319 3.6319 1.3494 Frc consts -- 2.5141 2.5141 1.2051 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.28 0.00 0.00 0.00 0.00 0.11 2 6 -0.04 0.19 0.00 -0.14 -0.20 0.00 0.00 0.00 -0.09 3 6 0.24 -0.13 0.00 0.00 0.15 0.00 0.00 0.00 0.03 4 6 -0.24 -0.13 0.00 0.00 -0.15 0.00 0.00 0.00 0.03 5 6 0.04 0.19 0.00 -0.14 0.20 0.00 0.00 0.00 -0.09 6 1 0.00 0.23 0.02 -0.15 0.27 -0.01 -0.24 0.16 0.04 7 1 0.00 0.23 -0.02 -0.15 0.27 0.01 0.24 -0.16 0.04 8 1 -0.31 -0.19 -0.01 -0.04 -0.14 0.02 -0.25 -0.27 -0.02 9 1 -0.31 -0.19 0.01 -0.04 -0.14 -0.02 0.25 0.27 -0.02 10 1 0.31 -0.19 -0.01 -0.04 0.14 -0.02 0.25 -0.27 -0.02 11 1 0.31 -0.19 0.01 -0.04 0.14 0.02 -0.25 0.27 -0.02 12 1 0.00 0.23 0.02 -0.15 -0.27 0.01 0.24 0.16 0.04 13 1 0.00 0.23 -0.02 -0.15 -0.27 -0.01 -0.24 -0.16 0.04 14 1 0.00 -0.10 0.02 0.38 0.00 0.00 0.00 -0.22 -0.05 15 1 0.00 -0.10 -0.02 0.38 0.00 0.00 0.00 0.22 -0.05 16 17 18 E2" A1" E2' Frequencies -- 1231.1424 1290.2870 1293.8808 Red. masses -- 1.3494 1.0078 1.2270 Frc consts -- 1.2051 0.9886 1.2103 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.04 -0.06 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.04 0.06 0.00 6 1 -0.03 -0.33 0.03 0.10 -0.30 0.00 0.10 -0.34 0.00 7 1 0.03 0.33 0.03 -0.10 0.30 0.00 0.10 -0.34 0.00 8 1 0.22 -0.10 -0.05 -0.26 -0.19 0.00 0.13 0.06 0.01 9 1 -0.22 0.10 -0.05 0.26 0.19 0.00 0.13 0.06 -0.01 10 1 0.22 0.10 0.05 -0.26 0.19 0.00 0.13 -0.06 -0.01 11 1 -0.22 -0.10 0.05 0.26 -0.19 0.00 0.13 -0.06 0.01 12 1 -0.03 0.33 -0.03 0.10 0.30 0.00 0.10 0.34 0.00 13 1 0.03 -0.33 -0.03 -0.10 -0.30 0.00 0.10 0.34 0.00 14 1 0.38 0.00 0.00 -0.32 0.00 0.00 -0.44 0.00 0.00 15 1 -0.38 0.00 0.00 0.32 0.00 0.00 -0.44 0.00 0.00 19 20 21 E2' E1" E1" Frequencies -- 1293.8812 1297.5551 1297.5555 Red. masses -- 1.2270 1.1086 1.1086 Frc consts -- 1.2103 1.0997 1.0997 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 2 6 -0.01 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 3 6 0.07 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.05 4 6 -0.07 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 5 6 0.01 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 6 1 0.10 -0.24 0.01 -0.13 0.10 0.01 0.10 -0.40 0.00 7 1 0.10 -0.24 -0.01 0.12 -0.10 0.01 -0.10 0.40 0.00 8 1 0.34 0.25 0.00 -0.32 -0.16 0.00 -0.16 -0.21 -0.01 9 1 0.34 0.25 0.00 0.32 0.16 0.00 0.16 0.21 -0.01 10 1 -0.34 0.25 0.00 -0.32 0.16 0.00 0.16 -0.21 -0.01 11 1 -0.34 0.25 0.00 0.32 -0.16 0.00 -0.16 0.21 -0.01 12 1 -0.10 -0.24 0.01 -0.12 -0.10 -0.01 -0.10 -0.40 0.00 13 1 -0.10 -0.24 -0.01 0.13 0.10 -0.01 0.10 0.40 0.00 14 1 0.00 -0.03 0.01 0.44 0.00 0.00 0.00 0.09 0.01 15 1 0.00 -0.03 -0.01 -0.44 0.00 0.00 0.00 -0.09 0.01 22 23 24 A2' E1' E1' Frequencies -- 1329.6297 1374.0552 1374.0558 Red. masses -- 1.3448 1.4563 1.4563 Frc consts -- 1.4008 1.6200 1.6200 IR Inten -- 0.0000 0.4826 0.4827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 -0.04 0.00 0.12 0.00 0.00 2 6 -0.02 -0.07 0.00 0.05 0.11 0.00 -0.03 0.05 0.00 3 6 0.06 -0.05 0.00 -0.08 0.02 0.00 0.07 -0.08 0.00 4 6 0.06 0.05 0.00 0.08 0.02 0.00 0.07 0.08 0.00 5 6 -0.02 0.07 0.00 -0.05 0.11 0.00 -0.03 -0.05 0.00 6 1 0.10 -0.30 0.00 0.11 -0.40 0.00 -0.08 0.11 0.00 7 1 0.10 -0.30 0.00 0.11 -0.40 0.00 -0.08 0.11 0.00 8 1 -0.25 -0.18 0.00 -0.19 -0.18 0.00 -0.30 -0.19 0.00 9 1 -0.25 -0.18 0.00 -0.19 -0.18 0.00 -0.30 -0.19 0.00 10 1 -0.25 0.18 0.00 0.19 -0.18 0.00 -0.30 0.19 0.00 11 1 -0.25 0.18 0.00 0.19 -0.18 0.00 -0.30 0.19 0.00 12 1 0.10 0.30 0.00 -0.11 -0.40 0.00 -0.08 -0.11 0.00 13 1 0.10 0.30 0.00 -0.11 -0.40 0.00 -0.08 -0.11 0.00 14 1 0.31 0.00 0.00 0.00 -0.04 0.00 -0.44 0.00 0.00 15 1 0.31 0.00 0.00 0.00 -0.04 0.00 -0.44 0.00 0.00 25 26 27 E2' E2' E1' Frequencies -- 1520.1711 1520.1725 1538.5990 Red. masses -- 1.0724 1.0723 1.0869 Frc consts -- 1.4601 1.4601 1.5160 IR Inten -- 0.0000 0.0000 0.7555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 2 6 -0.03 0.01 0.00 0.04 -0.01 0.00 0.05 -0.01 0.00 3 6 0.03 0.04 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 4 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 5 6 -0.03 -0.01 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 6 1 0.20 0.06 -0.16 0.27 0.09 -0.22 -0.31 -0.11 0.26 7 1 0.20 0.06 0.16 0.27 0.09 0.22 -0.31 -0.11 -0.26 8 1 -0.20 0.27 0.26 -0.06 0.09 0.09 -0.11 0.17 0.16 9 1 -0.20 0.27 -0.26 -0.06 0.09 -0.09 -0.11 0.17 -0.16 10 1 -0.20 -0.27 -0.26 0.06 0.09 0.09 -0.11 -0.17 -0.16 11 1 -0.20 -0.27 0.26 0.06 0.09 -0.09 -0.11 -0.17 0.16 12 1 0.20 -0.06 0.16 -0.27 0.09 -0.22 -0.31 0.11 -0.26 13 1 0.20 -0.06 -0.16 -0.27 0.09 0.22 -0.31 0.11 0.26 14 1 0.00 0.00 0.00 0.00 -0.35 -0.28 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.35 0.28 0.01 0.00 0.00 28 29 30 E1' A1' E2' Frequencies -- 1538.6001 1563.4155 3054.4300 Red. masses -- 1.0869 1.0964 1.0601 Frc consts -- 1.5160 1.5790 5.8271 IR Inten -- 0.7547 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.01 0.00 -0.02 0.01 0.00 3 6 -0.02 -0.04 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 4 6 0.02 -0.04 0.00 0.02 -0.03 0.00 0.02 -0.03 0.00 5 6 -0.01 -0.01 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 6 1 0.11 0.02 -0.09 -0.23 -0.08 0.20 0.14 0.05 0.22 7 1 0.11 0.02 0.09 -0.23 -0.08 -0.20 0.14 0.05 -0.22 8 1 -0.17 0.22 0.23 -0.14 0.20 0.20 -0.14 0.20 -0.35 9 1 -0.17 0.22 -0.23 -0.14 0.20 -0.20 -0.14 0.20 0.35 10 1 0.17 0.22 0.23 0.14 0.20 0.20 -0.14 -0.20 0.35 11 1 0.17 0.22 -0.23 0.14 0.20 -0.20 -0.14 -0.20 -0.35 12 1 -0.11 0.02 -0.09 0.23 -0.08 0.20 0.14 -0.05 -0.22 13 1 -0.11 0.02 0.09 0.23 -0.08 -0.20 0.14 -0.05 0.22 14 1 0.00 0.35 0.28 0.00 -0.24 -0.20 0.00 0.00 0.00 15 1 0.00 0.35 -0.28 0.00 -0.24 0.20 0.00 0.00 0.00 31 32 33 E2' E1' E1' Frequencies -- 3054.4315 3064.9929 3064.9935 Red. masses -- 1.0601 1.0602 1.0602 Frc consts -- 5.8271 5.8680 5.8680 IR Inten -- 0.0000 113.3932 113.3974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 2 6 0.03 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.01 0.00 3 6 -0.01 -0.01 0.00 0.02 0.03 0.00 0.01 0.02 0.00 4 6 0.01 -0.01 0.00 -0.02 0.03 0.00 0.01 -0.02 0.00 5 6 -0.03 -0.01 0.00 0.01 0.00 0.00 0.04 0.01 0.00 6 1 0.20 0.06 0.30 -0.08 -0.02 -0.11 -0.23 -0.08 -0.35 7 1 0.20 0.06 -0.30 -0.08 -0.02 0.11 -0.23 -0.08 0.35 8 1 -0.05 0.06 -0.11 0.12 -0.17 0.30 -0.09 0.12 -0.22 9 1 -0.05 0.06 0.11 0.12 -0.17 -0.30 -0.09 0.12 0.22 10 1 0.05 0.06 -0.11 -0.12 -0.17 0.30 -0.09 -0.12 0.22 11 1 0.05 0.06 0.11 -0.12 -0.17 -0.30 -0.09 -0.12 -0.22 12 1 -0.20 0.06 0.30 0.08 -0.02 -0.11 -0.23 0.08 0.35 13 1 -0.20 0.06 -0.30 0.08 -0.02 0.11 -0.23 0.08 -0.35 14 1 0.00 -0.25 0.37 0.00 -0.25 0.37 0.00 0.00 0.00 15 1 0.00 -0.25 -0.37 0.00 -0.25 -0.37 0.00 0.00 0.00 34 35 36 E2" E2" A1' Frequencies -- 3076.0890 3076.0900 3080.1355 Red. masses -- 1.1071 1.1071 1.0631 Frc consts -- 6.1718 6.1719 5.9424 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.03 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.03 0.01 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.02 -0.02 -0.03 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 0.02 0.02 -0.03 0.00 5 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.03 0.01 0.00 6 1 -0.15 -0.05 -0.21 0.21 0.07 0.29 -0.17 -0.06 -0.26 7 1 0.15 0.05 -0.21 -0.21 -0.07 0.29 -0.17 -0.06 0.26 8 1 0.15 -0.21 0.34 -0.05 0.07 -0.11 -0.11 0.15 -0.26 9 1 -0.15 0.21 0.34 0.05 -0.07 -0.11 -0.11 0.15 0.26 10 1 0.15 0.21 -0.34 0.05 0.07 -0.11 0.11 0.15 -0.26 11 1 -0.15 -0.21 -0.34 -0.05 -0.07 -0.11 0.11 0.15 0.26 12 1 -0.15 0.05 0.21 -0.21 0.07 0.29 0.17 -0.06 -0.26 13 1 0.15 -0.05 0.21 0.21 -0.07 0.29 0.17 -0.06 0.26 14 1 0.00 0.00 0.00 0.00 0.27 -0.36 0.00 -0.18 0.26 15 1 0.00 0.00 0.00 0.00 -0.27 -0.36 0.00 -0.18 -0.26 37 38 39 E1" E1" A2" Frequencies -- 3103.1797 3103.1804 3121.1928 Red. masses -- 1.1063 1.1063 1.1059 Frc consts -- 6.2769 6.2769 6.3478 IR Inten -- 0.0000 0.0000 140.3260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.04 3 6 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.04 4 6 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.04 5 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.04 6 1 -0.08 -0.02 -0.11 0.24 0.08 0.34 -0.18 -0.06 -0.25 7 1 0.08 0.02 -0.11 -0.24 -0.08 0.34 0.18 0.06 -0.25 8 1 0.13 -0.17 0.29 0.09 -0.13 0.21 -0.11 0.15 -0.25 9 1 -0.13 0.17 0.29 -0.09 0.13 0.21 0.11 -0.15 -0.25 10 1 -0.13 -0.17 0.29 0.09 0.13 -0.21 0.11 0.15 -0.25 11 1 0.13 0.17 0.29 -0.09 -0.13 -0.21 -0.11 -0.15 -0.25 12 1 0.08 -0.02 -0.11 0.24 -0.08 -0.34 0.18 -0.06 -0.25 13 1 -0.08 0.02 -0.11 -0.24 0.08 -0.34 -0.18 0.06 -0.25 14 1 0.00 0.27 -0.36 0.00 0.00 0.00 0.00 0.19 -0.25 15 1 0.00 -0.27 -0.36 0.00 0.00 0.00 0.00 -0.19 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 285.25208 285.25208 515.25559 X 0.41921 0.90789 0.00000 Y 0.90789 -0.41921 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 10. Rotational temperatures (Kelvin) 0.30364 0.30364 0.16810 Rotational constants (GHZ): 6.32683 6.32683 3.50261 2 imaginary frequencies ignored. Zero-point vibrational energy 371399.4 (Joules/Mol) 88.76660 (Kcal/Mol) Vibrational temperatures: 993.19 993.19 1062.33 1116.86 1116.86 (Kelvin) 1244.17 1330.83 1330.83 1472.04 1472.04 1559.53 1559.53 1771.34 1771.34 1856.43 1861.60 1861.60 1866.89 1866.89 1913.04 1976.96 1976.96 2187.18 2187.19 2213.70 2213.70 2249.40 4394.64 4394.64 4409.84 4409.84 4425.80 4425.80 4431.62 4464.78 4464.78 4490.69 Zero-point correction= 0.141459 (Hartree/Particle) Thermal correction to Energy= 0.145208 Thermal correction to Enthalpy= 0.146153 Thermal correction to Gibbs Free Energy= 0.116826 Sum of electronic and zero-point Energies= -196.408367 Sum of electronic and thermal Energies= -196.404617 Sum of electronic and thermal Enthalpies= -196.403673 Sum of electronic and thermal Free Energies= -196.433000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.120 14.395 61.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 20.666 Vibrational 89.342 8.433 2.399 Q Log10(Q) Ln(Q) Total Bot 0.183604D-53 -53.736117 -123.731981 Total V=0 0.213881D+12 11.330172 26.088685 Vib (Bot) 0.108634D-64 -64.964033 -149.585215 Vib (V=0) 0.126548D+01 0.102255 0.235451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362830 16.953543 Rotational 0.732971D+04 3.865087 8.899691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000729591 0.000000000 0.000530079 2 6 0.000729591 0.000000000 -0.000530079 3 6 -0.000278679 0.000000000 -0.000857686 4 6 -0.000901824 0.000000000 0.000000000 5 6 -0.000278679 0.000000000 0.000857686 6 1 0.000072825 -0.000028839 -0.000224131 7 1 0.000072825 0.000028839 -0.000224131 8 1 0.000235665 -0.000028839 0.000000000 9 1 0.000235665 0.000028839 0.000000000 10 1 0.000072825 -0.000028839 0.000224131 11 1 0.000072825 0.000028839 0.000224131 12 1 -0.000190657 -0.000028839 0.000138521 13 1 -0.000190657 0.000028839 0.000138521 14 1 -0.000190657 0.000028839 -0.000138521 15 1 -0.000190657 -0.000028839 -0.000138521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901824 RMS 0.000320768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000366200 RMS 0.000107937 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 --- -0.00202 -0.00202 0.01537 0.01537 0.03831 Eigenvalues --- 0.04012 0.04012 0.04309 0.04309 0.04398 Eigenvalues --- 0.04398 0.04700 0.06214 0.06500 0.06644 Eigenvalues --- 0.06644 0.07056 0.07056 0.09983 0.09983 Eigenvalues --- 0.10247 0.10247 0.21592 0.21593 0.24492 Eigenvalues --- 0.24492 0.28628 0.28628 0.28750 0.32875 Eigenvalues --- 0.32875 0.33295 0.33295 0.33569 0.33839 Eigenvalues --- 0.33839 0.34055 0.34055 0.34483 Eigenvalue 1 is -2.02D-03 should be greater than 0.000000 Eigenvector: D35 D36 D32 D33 D34 1 0.21241 0.21241 0.21241 0.21241 0.21001 D29 D31 D30 D28 D26 1 0.21001 0.21001 0.21001 0.20762 -0.17184 Eigenvalue 2 is -2.02D-03 should be greater than 0.000000 Eigenvector: D18 D15 D17 D5 D14 1 -0.20201 -0.20201 -0.20201 0.20201 -0.20201 D8 D6 D9 D16 D13 1 0.20201 0.20201 0.20201 -0.19977 -0.19977 Angle between quadratic step and forces= 42.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066029 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 5.68D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93615 -0.00037 0.00000 -0.00170 -0.00170 2.93445 R2 2.93615 -0.00037 0.00000 -0.00170 -0.00170 2.93445 R3 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R4 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R5 2.93615 -0.00037 0.00000 -0.00170 -0.00170 2.93445 R6 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R7 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R8 2.93615 -0.00037 0.00000 -0.00170 -0.00170 2.93445 R9 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R10 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R11 2.93615 -0.00037 0.00000 -0.00170 -0.00170 2.93445 R12 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R13 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R14 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 R15 2.06984 0.00012 0.00000 0.00049 0.00049 2.07033 A1 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A2 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A3 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A4 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A5 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A6 1.85414 -0.00011 0.00000 -0.00272 -0.00272 1.85143 A7 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A8 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A9 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A10 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A11 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A12 1.85414 -0.00011 0.00000 -0.00272 -0.00272 1.85143 A13 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A14 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A15 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A16 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A17 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A18 1.85414 -0.00011 0.00000 -0.00272 -0.00272 1.85143 A19 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A20 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A21 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A22 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A23 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A24 1.85414 -0.00011 0.00000 -0.00272 -0.00272 1.85143 A25 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A26 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A27 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A28 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A29 1.93133 0.00003 0.00000 0.00068 0.00068 1.93202 A30 1.85414 -0.00011 0.00000 -0.00272 -0.00272 1.85143 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D3 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D4 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D5 -2.05042 0.00010 0.00000 0.00251 0.00251 -2.04791 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.05042 -0.00010 0.00000 -0.00251 -0.00251 2.04791 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D12 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D13 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D14 2.05042 -0.00010 0.00000 -0.00251 -0.00251 2.04791 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.05042 0.00010 0.00000 0.00251 0.00251 -2.04791 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D21 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D22 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.05042 -0.00010 0.00000 -0.00251 -0.00251 2.04791 D25 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D26 -2.05042 0.00010 0.00000 0.00251 0.00251 -2.04791 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D30 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D31 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.05042 -0.00010 0.00000 -0.00251 -0.00251 2.04791 D34 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D35 -2.05042 0.00010 0.00000 0.00251 0.00251 -2.04791 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D39 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D40 -2.11638 -0.00005 0.00000 -0.00125 -0.00125 -2.11764 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 2.05042 -0.00010 0.00000 -0.00251 -0.00251 2.04791 D43 2.11638 0.00005 0.00000 0.00125 0.00125 2.11764 D44 -2.05042 0.00010 0.00000 0.00251 0.00251 -2.04791 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-4.739335D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = -0.0004 ! ! R2 R(1,5) 1.5537 -DE/DX = -0.0004 ! ! R3 R(1,14) 1.0953 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.0953 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5537 -DE/DX = -0.0004 ! ! R6 R(2,12) 1.0953 -DE/DX = 0.0001 ! ! R7 R(2,13) 1.0953 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5537 -DE/DX = -0.0004 ! ! R9 R(3,10) 1.0953 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.0953 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5537 -DE/DX = -0.0004 ! ! R12 R(4,8) 1.0953 -DE/DX = 0.0001 ! ! R13 R(4,9) 1.0953 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.0953 -DE/DX = 0.0001 ! ! R15 R(5,7) 1.0953 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 108.0 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6572 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6572 -DE/DX = 0.0 ! ! A4 A(5,1,14) 110.6572 -DE/DX = 0.0 ! ! A5 A(5,1,15) 110.6572 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.2345 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 108.0 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.6572 -DE/DX = 0.0 ! ! A9 A(1,2,13) 110.6572 -DE/DX = 0.0 ! ! A10 A(3,2,12) 110.6572 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.6572 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.2345 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 108.0 -DE/DX = 0.0 ! ! A14 A(2,3,10) 110.6572 -DE/DX = 0.0 ! ! A15 A(2,3,11) 110.6572 -DE/DX = 0.0 ! ! A16 A(4,3,10) 110.6572 -DE/DX = 0.0 ! ! A17 A(4,3,11) 110.6572 -DE/DX = 0.0 ! ! A18 A(10,3,11) 106.2345 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 108.0 -DE/DX = 0.0 ! ! A20 A(3,4,8) 110.6572 -DE/DX = 0.0 ! ! A21 A(3,4,9) 110.6572 -DE/DX = 0.0 ! ! A22 A(5,4,8) 110.6572 -DE/DX = 0.0 ! ! A23 A(5,4,9) 110.6572 -DE/DX = 0.0 ! ! A24 A(8,4,9) 106.2345 -DE/DX = -0.0001 ! ! A25 A(1,5,4) 108.0 -DE/DX = 0.0 ! ! A26 A(1,5,6) 110.6572 -DE/DX = 0.0 ! ! A27 A(1,5,7) 110.6572 -DE/DX = 0.0 ! ! A28 A(4,5,6) 110.6572 -DE/DX = 0.0 ! ! A29 A(4,5,7) 110.6572 -DE/DX = 0.0 ! ! A30 A(6,5,7) 106.2345 -DE/DX = -0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 121.2597 -DE/DX = 0.0001 ! ! D3 D(5,1,2,13) -121.2597 -DE/DX = -0.0001 ! ! D4 D(14,1,2,3) 121.2597 -DE/DX = 0.0001 ! ! D5 D(14,1,2,12) -117.4806 -DE/DX = 0.0001 ! ! D6 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -121.2597 -DE/DX = -0.0001 ! ! D8 D(15,1,2,12) 0.0 -DE/DX = 0.0 ! ! D9 D(15,1,2,13) 117.4806 -DE/DX = -0.0001 ! ! D10 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -121.2597 -DE/DX = -0.0001 ! ! D12 D(2,1,5,7) 121.2597 -DE/DX = 0.0001 ! ! D13 D(14,1,5,4) -121.2597 -DE/DX = -0.0001 ! ! D14 D(14,1,5,6) 117.4806 -DE/DX = -0.0001 ! ! D15 D(14,1,5,7) 0.0 -DE/DX = 0.0 ! ! D16 D(15,1,5,4) 121.2597 -DE/DX = 0.0001 ! ! D17 D(15,1,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(15,1,5,7) -117.4806 -DE/DX = 0.0001 ! ! D19 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D20 D(1,2,3,10) 121.2597 -DE/DX = 0.0001 ! ! D21 D(1,2,3,11) -121.2597 -DE/DX = -0.0001 ! ! D22 D(12,2,3,4) -121.2597 -DE/DX = -0.0001 ! ! D23 D(12,2,3,10) 0.0 -DE/DX = 0.0 ! ! D24 D(12,2,3,11) 117.4806 -DE/DX = -0.0001 ! ! D25 D(13,2,3,4) 121.2597 -DE/DX = 0.0001 ! ! D26 D(13,2,3,10) -117.4806 -DE/DX = 0.0001 ! ! D27 D(13,2,3,11) 0.0 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 121.2597 -DE/DX = 0.0001 ! ! D30 D(2,3,4,9) -121.2597 -DE/DX = -0.0001 ! ! D31 D(10,3,4,5) -121.2597 -DE/DX = -0.0001 ! ! D32 D(10,3,4,8) 0.0 -DE/DX = 0.0 ! ! D33 D(10,3,4,9) 117.4806 -DE/DX = -0.0001 ! ! D34 D(11,3,4,5) 121.2597 -DE/DX = 0.0001 ! ! D35 D(11,3,4,8) -117.4806 -DE/DX = 0.0001 ! ! D36 D(11,3,4,9) 0.0 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 121.2597 -DE/DX = 0.0001 ! ! D39 D(3,4,5,7) -121.2597 -DE/DX = -0.0001 ! ! D40 D(8,4,5,1) -121.2597 -DE/DX = -0.0001 ! ! D41 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D42 D(8,4,5,7) 117.4806 -DE/DX = -0.0001 ! ! D43 D(9,4,5,1) 121.2597 -DE/DX = 0.0001 ! ! D44 D(9,4,5,6) -117.4806 -DE/DX = 0.0001 ! ! 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat May 20 12:14:12 2017.