Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/726597/Gau-27831.inp" -scrdir="/scratch/webmo-13362/726597/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27832. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2022 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C5H12 conformer 1 ----------------- 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 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. D6 -60. D7 60. D8 -60. D9 60. D10 120. D11 -120. D12 180. D13 -60. D14 60. 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,13) 1.09 estimate D2E/DX2 ! ! R7 R(2,14) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,11) 1.09 estimate D2E/DX2 ! ! R10 R(3,12) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.09 estimate D2E/DX2 ! ! R13 R(4,10) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.09 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! R16 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,14) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,14) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,13) -60.0 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,13) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,14) -180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,13) 180.0 estimate D2E/DX2 ! ! D9 D(17,1,2,14) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 180.0 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(14,2,3,11) 60.0 estimate D2E/DX2 ! ! D18 D(14,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D22 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 180.0 estimate D2E/DX2 ! ! D24 D(11,3,4,10) -60.0 estimate D2E/DX2 ! ! D25 D(12,3,4,5) -60.0 estimate D2E/DX2 ! ! D26 D(12,3,4,9) 60.0 estimate D2E/DX2 ! ! D27 D(12,3,4,10) 180.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D32 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D36 D(10,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 6 0 2.903852 0.000000 4.106667 6 1 0 2.903852 0.000000 5.196667 7 1 0 3.417683 -0.889981 3.743333 8 1 0 3.417683 0.889981 3.743333 9 1 0 0.938095 0.889981 3.956667 10 1 0 0.938095 -0.889981 3.956667 11 1 0 1.965757 -0.889981 1.690000 12 1 0 1.965757 0.889981 1.690000 13 1 0 -0.513831 0.889981 1.903333 14 1 0 -0.513831 -0.889981 1.903333 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 5.029619 3.875582 2.514809 1.540000 0.000000 6 H 5.952957 4.669429 3.462461 2.163046 1.090000 7 H 5.146374 4.162607 2.740870 2.163046 1.090000 8 H 5.146374 4.162607 2.740870 2.163046 1.090000 9 H 4.162607 2.740870 2.163046 1.090000 2.163046 10 H 4.162607 2.740870 2.163046 1.090000 2.163046 11 H 2.740870 2.163046 1.090000 2.163046 2.740870 12 H 2.740870 2.163046 1.090000 2.163046 2.740870 13 H 2.163046 1.090000 2.163046 2.740870 4.162607 14 H 2.163046 1.090000 2.163046 2.740870 4.162607 15 H 1.090000 2.163046 3.462461 4.669429 5.952957 16 H 1.090000 2.163046 2.740870 4.162607 5.146374 17 H 1.090000 2.163046 2.740870 4.162607 5.146374 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 H 3.737486 2.514809 3.080996 3.059760 2.488748 12 H 3.737486 3.080996 2.514809 2.488748 3.059760 13 H 4.828941 4.691553 4.340783 2.514809 3.080996 14 H 4.828941 4.340783 4.691553 3.080996 2.514809 15 H 6.809581 6.117015 6.117015 4.828941 4.828941 16 H 6.117015 5.335291 5.029619 4.340783 4.691553 17 H 6.117015 5.029619 5.335291 4.691553 4.340783 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.737486 3.737486 2.488748 2.488748 0.000000 16 H 3.080996 2.514809 2.488748 3.059760 1.779963 17 H 2.514809 3.080996 3.059760 2.488748 1.779963 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.514809 0.338712 2 6 0 0.000000 1.257405 -0.550407 3 6 0 0.000000 -0.000000 0.338712 4 6 0 -0.000000 -1.257405 -0.550407 5 6 0 -0.000000 -2.514809 0.338712 6 1 0 -0.000000 -3.404791 -0.290600 7 1 0 0.889981 -2.514809 0.968024 8 1 0 -0.889981 -2.514809 0.968024 9 1 0 -0.889981 -1.257405 -1.179719 10 1 0 0.889981 -1.257405 -1.179719 11 1 0 0.889981 -0.000000 0.968024 12 1 0 -0.889981 0.000000 0.968024 13 1 0 -0.889981 1.257405 -1.179719 14 1 0 0.889981 1.257405 -1.179719 15 1 0 0.000000 3.404791 -0.290600 16 1 0 -0.889981 2.514809 0.968024 17 1 0 0.889981 2.514809 0.968024 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3939551 1.9979716 1.8870952 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.6137715017 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 3.71D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23340829. 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) = -197.767875656 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17202 -10.17201 -10.17028 -10.16601 -10.16601 Alpha occ. eigenvalues -- -0.79589 -0.74358 -0.66711 -0.59003 -0.57207 Alpha occ. eigenvalues -- -0.47615 -0.43146 -0.43102 -0.39388 -0.38517 Alpha occ. eigenvalues -- -0.37575 -0.34595 -0.33633 -0.32725 -0.32464 Alpha occ. eigenvalues -- -0.29468 Alpha virt. eigenvalues -- 0.09154 0.11105 0.12849 0.13794 0.15856 Alpha virt. eigenvalues -- 0.17858 0.17880 0.18186 0.19730 0.20282 Alpha virt. eigenvalues -- 0.20519 0.21669 0.22901 0.24852 0.27179 Alpha virt. eigenvalues -- 0.27424 0.49951 0.50662 0.52651 0.55325 Alpha virt. eigenvalues -- 0.56521 0.59064 0.59669 0.64814 0.65907 Alpha virt. eigenvalues -- 0.69183 0.72163 0.74740 0.78713 0.82152 Alpha virt. eigenvalues -- 0.86063 0.88402 0.89326 0.90809 0.91331 Alpha virt. eigenvalues -- 0.94514 0.95026 0.95256 0.95580 0.96980 Alpha virt. eigenvalues -- 0.98988 0.99846 1.02266 1.11824 1.34879 Alpha virt. eigenvalues -- 1.42587 1.42627 1.44438 1.49895 1.57308 Alpha virt. eigenvalues -- 1.72598 1.80854 1.82915 1.86858 1.93024 Alpha virt. eigenvalues -- 1.95488 1.99691 2.00844 2.01077 2.02815 Alpha virt. eigenvalues -- 2.08880 2.23509 2.24201 2.29032 2.31260 Alpha virt. eigenvalues -- 2.31860 2.40079 2.41948 2.43815 2.55385 Alpha virt. eigenvalues -- 2.55836 2.71644 2.81081 4.13457 4.21908 Alpha virt. eigenvalues -- 4.32242 4.41018 4.54996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069981 0.368737 -0.049764 0.004605 -0.000185 0.000002 2 C 0.368737 4.963362 0.388409 -0.044202 0.004605 -0.000183 3 C -0.049764 0.388409 4.980177 0.388409 -0.049764 0.004837 4 C 0.004605 -0.044202 0.388409 4.963362 0.368737 -0.030365 5 C -0.000185 0.004605 -0.049764 0.368737 5.069981 0.370092 6 H 0.000002 -0.000183 0.004837 -0.030365 0.370092 0.581959 7 H 0.000000 0.000055 -0.005358 -0.035738 0.379624 -0.029864 8 H 0.000000 0.000055 -0.005358 -0.035738 0.379624 -0.029864 9 H 0.000047 -0.003990 -0.039076 0.379021 -0.038524 -0.002582 10 H 0.000047 -0.003990 -0.039076 0.379021 -0.038524 -0.002582 11 H -0.003385 -0.039342 0.375566 -0.039342 -0.003385 -0.000008 12 H -0.003385 -0.039342 0.375566 -0.039342 -0.003385 -0.000008 13 H -0.038524 0.379021 -0.039076 -0.003990 0.000047 0.000003 14 H -0.038524 0.379021 -0.039076 -0.003990 0.000047 0.000003 15 H 0.370092 -0.030365 0.004837 -0.000183 0.000002 -0.000000 16 H 0.379624 -0.035738 -0.005358 0.000055 0.000000 0.000000 17 H 0.379624 -0.035738 -0.005358 0.000055 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000047 0.000047 -0.003385 -0.003385 2 C 0.000055 0.000055 -0.003990 -0.003990 -0.039342 -0.039342 3 C -0.005358 -0.005358 -0.039076 -0.039076 0.375566 0.375566 4 C -0.035738 -0.035738 0.379021 0.379021 -0.039342 -0.039342 5 C 0.379624 0.379624 -0.038524 -0.038524 -0.003385 -0.003385 6 H -0.029864 -0.029864 -0.002582 -0.002582 -0.000008 -0.000008 7 H 0.576159 -0.031313 0.005357 -0.004527 0.005299 -0.000414 8 H -0.031313 0.576159 -0.004527 0.005357 -0.000414 0.005299 9 H 0.005357 -0.004527 0.605129 -0.036937 0.005782 -0.005280 10 H -0.004527 0.005357 -0.036937 0.605129 -0.005280 0.005782 11 H 0.005299 -0.000414 0.005782 -0.005280 0.609197 -0.037942 12 H -0.000414 0.005299 -0.005280 0.005782 -0.037942 0.609197 13 H 0.000006 0.000004 0.005096 -0.000425 0.005782 -0.005280 14 H 0.000004 0.000006 -0.000425 0.005096 -0.005280 0.005782 15 H 0.000000 0.000000 0.000003 0.000003 -0.000008 -0.000008 16 H 0.000001 -0.000003 0.000004 0.000006 -0.000414 0.005299 17 H -0.000003 0.000001 0.000006 0.000004 0.005299 -0.000414 13 14 15 16 17 1 C -0.038524 -0.038524 0.370092 0.379624 0.379624 2 C 0.379021 0.379021 -0.030365 -0.035738 -0.035738 3 C -0.039076 -0.039076 0.004837 -0.005358 -0.005358 4 C -0.003990 -0.003990 -0.000183 0.000055 0.000055 5 C 0.000047 0.000047 0.000002 0.000000 0.000000 6 H 0.000003 0.000003 -0.000000 0.000000 0.000000 7 H 0.000006 0.000004 0.000000 0.000001 -0.000003 8 H 0.000004 0.000006 0.000000 -0.000003 0.000001 9 H 0.005096 -0.000425 0.000003 0.000004 0.000006 10 H -0.000425 0.005096 0.000003 0.000006 0.000004 11 H 0.005782 -0.005280 -0.000008 -0.000414 0.005299 12 H -0.005280 0.005782 -0.000008 0.005299 -0.000414 13 H 0.605129 -0.036937 -0.002582 -0.004527 0.005357 14 H -0.036937 0.605129 -0.002582 0.005357 -0.004527 15 H -0.002582 -0.002582 0.581959 -0.029864 -0.029864 16 H -0.004527 0.005357 -0.029864 0.576159 -0.031313 17 H 0.005357 -0.004527 -0.029864 -0.031313 0.576159 Mulliken charges: 1 1 C -0.438996 2 C -0.250376 3 C -0.240540 4 C -0.250376 5 C -0.438996 6 H 0.138560 7 H 0.140710 8 H 0.140710 9 H 0.130894 10 H 0.130894 11 H 0.127874 12 H 0.127874 13 H 0.130894 14 H 0.130894 15 H 0.138560 16 H 0.140710 17 H 0.140710 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019016 2 C 0.011412 3 C 0.015208 4 C 0.011412 5 C -0.019016 Electronic spatial extent (au): = 701.9325 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0726 Tot= 0.0726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8106 YY= -36.3733 ZZ= -35.0601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2707 YY= -1.2920 ZZ= 0.0213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1122 XYY= 0.0000 XXY= -0.0000 XXZ= 0.4168 XZZ= 0.0000 YZZ= -0.0000 YYZ= -2.9868 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5371 YYYY= -801.7653 ZZZZ= -121.2578 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -141.4197 XXZZ= -28.7427 YYZZ= -150.8812 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.856137715017D+02 E-N=-8.275061932054D+02 KE= 1.958379164304D+02 Symmetry A1 KE= 1.098515375822D+02 Symmetry A2 KE= 4.024064444680D+00 Symmetry B1 KE= 5.815324044556D+00 Symmetry B2 KE= 7.614699035897D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007891135 -0.000000000 0.013444785 2 6 0.018419773 0.000000000 -0.018763869 3 6 -0.025697865 0.000000000 0.018171135 4 6 0.023830669 -0.000000000 -0.011111705 5 6 -0.015306243 -0.000000000 0.002958239 6 1 0.005585338 0.000000000 0.004075178 7 1 0.004893106 -0.001878027 0.000516703 8 1 0.004893106 0.001878027 0.000516703 9 1 -0.004844378 0.001719871 0.002810203 10 1 -0.004844378 -0.001719871 0.002810203 11 1 0.004591566 -0.002240653 -0.003246727 12 1 0.004591566 0.002240653 -0.003246727 13 1 -0.004264277 0.001719871 0.003630589 14 1 -0.004264277 -0.001719871 0.003630589 15 1 -0.001980336 0.000000000 -0.006624300 16 1 0.001143883 0.001878027 -0.004785499 17 1 0.001143883 -0.001878027 -0.004785499 ------------------------------------------------------------------- Cartesian Forces: Max 0.025697865 RMS 0.008015316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014461636 RMS 0.003971269 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03840 Eigenvalues --- 0.03840 0.03840 0.04896 0.04896 0.04896 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.07655 Eigenvalues --- 0.07655 0.07655 0.11701 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.21948 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-7.40233397D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05676459 RMS(Int)= 0.00068038 Iteration 2 RMS(Cart)= 0.00125083 RMS(Int)= 0.00030398 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00030398 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00275 0.00000 0.00940 0.00940 2.91958 R2 2.05980 0.00408 0.00000 0.01146 0.01146 2.07126 R3 2.05980 0.00367 0.00000 0.01032 0.01032 2.07012 R4 2.05980 0.00367 0.00000 0.01032 0.01032 2.07012 R5 2.91018 0.00258 0.00000 0.00880 0.00880 2.91898 R6 2.05980 0.00462 0.00000 0.01301 0.01301 2.07281 R7 2.05980 0.00462 0.00000 0.01301 0.01301 2.07281 R8 2.91018 0.00258 0.00000 0.00880 0.00880 2.91898 R9 2.05980 0.00508 0.00000 0.01428 0.01428 2.07408 R10 2.05980 0.00508 0.00000 0.01428 0.01428 2.07408 R11 2.91018 0.00275 0.00000 0.00940 0.00940 2.91958 R12 2.05980 0.00462 0.00000 0.01301 0.01301 2.07281 R13 2.05980 0.00462 0.00000 0.01301 0.01301 2.07281 R14 2.05980 0.00408 0.00000 0.01146 0.01146 2.07126 R15 2.05980 0.00367 0.00000 0.01032 0.01032 2.07012 R16 2.05980 0.00367 0.00000 0.01032 0.01032 2.07012 A1 1.91063 0.00668 0.00000 0.04170 0.04117 1.95181 A2 1.91063 0.00343 0.00000 0.01958 0.01926 1.92990 A3 1.91063 0.00343 0.00000 0.01958 0.01926 1.92990 A4 1.91063 -0.00482 0.00000 -0.02703 -0.02752 1.88311 A5 1.91063 -0.00482 0.00000 -0.02703 -0.02752 1.88311 A6 1.91063 -0.00389 0.00000 -0.02681 -0.02691 1.88373 A7 1.91063 0.01233 0.00000 0.06710 0.06650 1.97713 A8 1.91063 -0.00280 0.00000 -0.00318 -0.00355 1.90709 A9 1.91063 -0.00280 0.00000 -0.00318 -0.00355 1.90709 A10 1.91063 -0.00336 0.00000 -0.00988 -0.01055 1.90009 A11 1.91063 -0.00336 0.00000 -0.00988 -0.01055 1.90009 A12 1.91063 -0.00000 0.00000 -0.04099 -0.04132 1.86931 A13 1.91063 0.01446 0.00000 0.07685 0.07621 1.98684 A14 1.91063 -0.00373 0.00000 -0.00920 -0.00978 1.90085 A15 1.91063 -0.00373 0.00000 -0.00920 -0.00978 1.90085 A16 1.91063 -0.00373 0.00000 -0.00920 -0.00978 1.90085 A17 1.91063 -0.00373 0.00000 -0.00920 -0.00978 1.90085 A18 1.91063 0.00047 0.00000 -0.04007 -0.04052 1.87011 A19 1.91063 0.01233 0.00000 0.06710 0.06650 1.97713 A20 1.91063 -0.00336 0.00000 -0.00988 -0.01055 1.90009 A21 1.91063 -0.00336 0.00000 -0.00988 -0.01055 1.90009 A22 1.91063 -0.00280 0.00000 -0.00318 -0.00355 1.90709 A23 1.91063 -0.00280 0.00000 -0.00318 -0.00355 1.90709 A24 1.91063 -0.00000 0.00000 -0.04099 -0.04132 1.86931 A25 1.91063 0.00668 0.00000 0.04170 0.04117 1.95181 A26 1.91063 0.00343 0.00000 0.01958 0.01926 1.92990 A27 1.91063 0.00343 0.00000 0.01958 0.01926 1.92990 A28 1.91063 -0.00482 0.00000 -0.02703 -0.02752 1.88311 A29 1.91063 -0.00482 0.00000 -0.02703 -0.02752 1.88311 A30 1.91063 -0.00389 0.00000 -0.02681 -0.02691 1.88373 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00172 0.00000 0.02705 0.02716 -1.02003 D3 1.04720 -0.00172 0.00000 -0.02705 -0.02716 1.02003 D4 -1.04720 0.00029 0.00000 0.00443 0.00453 -1.04267 D5 1.04720 0.00200 0.00000 0.03147 0.03169 1.07889 D6 -3.14159 -0.00143 0.00000 -0.02262 -0.02263 3.11896 D7 1.04720 -0.00029 0.00000 -0.00443 -0.00453 1.04267 D8 3.14159 0.00143 0.00000 0.02262 0.02263 -3.11896 D9 -1.04720 -0.00200 0.00000 -0.03147 -0.03169 -1.07889 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04720 0.00200 0.00000 0.03017 0.03018 -1.01701 D12 1.04720 -0.00200 0.00000 -0.03017 -0.03018 1.01701 D13 1.04720 -0.00206 0.00000 -0.03115 -0.03108 1.01611 D14 3.14159 -0.00007 0.00000 -0.00098 -0.00090 3.14069 D15 -1.04720 -0.00406 0.00000 -0.06132 -0.06127 -1.10847 D16 -1.04720 0.00206 0.00000 0.03115 0.03108 -1.01611 D17 1.04720 0.00406 0.00000 0.06132 0.06127 1.10847 D18 3.14159 0.00007 0.00000 0.00098 0.00090 -3.14069 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.04720 0.00206 0.00000 0.03115 0.03108 -1.01611 D21 1.04720 -0.00206 0.00000 -0.03115 -0.03108 1.01611 D22 1.04720 -0.00200 0.00000 -0.03017 -0.03018 1.01701 D23 3.14159 0.00007 0.00000 0.00098 0.00090 -3.14069 D24 -1.04720 -0.00406 0.00000 -0.06132 -0.06127 -1.10847 D25 -1.04720 0.00200 0.00000 0.03017 0.03018 -1.01701 D26 1.04720 0.00406 0.00000 0.06132 0.06127 1.10847 D27 3.14159 -0.00007 0.00000 -0.00098 -0.00090 3.14069 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04720 0.00029 0.00000 0.00443 0.00453 -1.04267 D30 1.04720 -0.00029 0.00000 -0.00443 -0.00453 1.04267 D31 1.04720 -0.00172 0.00000 -0.02705 -0.02716 1.02003 D32 3.14159 -0.00143 0.00000 -0.02262 -0.02263 3.11896 D33 -1.04720 -0.00200 0.00000 -0.03147 -0.03169 -1.07889 D34 -1.04720 0.00172 0.00000 0.02705 0.02716 -1.02003 D35 1.04720 0.00200 0.00000 0.03147 0.03169 1.07889 D36 3.14159 0.00143 0.00000 0.02262 0.02263 -3.11896 Item Value Threshold Converged? Maximum Force 0.014462 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.157577 0.001800 NO RMS Displacement 0.055637 0.001200 NO Predicted change in Energy=-3.952689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047077 -0.000000 -0.047224 2 6 0 -0.003216 -0.000000 1.497128 3 6 0 1.432429 -0.000000 2.067120 4 6 0 1.491274 0.000000 3.610656 5 6 0 2.932683 0.000000 4.166792 6 1 0 2.946692 0.000000 5.262768 7 1 0 3.477889 -0.885849 3.823204 8 1 0 3.477889 0.885849 3.823204 9 1 0 0.958522 0.882327 3.985925 10 1 0 0.958522 -0.882327 3.985925 11 1 0 1.964540 -0.883128 1.690860 12 1 0 1.964540 0.883128 1.690860 13 1 0 -0.534607 0.882327 1.874322 14 1 0 -0.534607 -0.882327 1.874322 15 1 0 -1.075703 -0.000000 -0.425757 16 1 0 0.458597 0.885849 -0.446720 17 1 0 0.458597 -0.885849 -0.446720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544975 0.000000 3 C 2.580579 1.544658 0.000000 4 C 3.968200 2.588533 1.544658 0.000000 5 C 5.161095 3.968200 2.580579 1.544975 0.000000 6 H 6.095791 4.783514 3.536264 2.201753 1.096066 7 H 5.309456 4.279422 2.837686 2.185530 1.095459 8 H 5.309456 4.279422 2.837686 2.185530 1.095459 9 H 4.249238 2.810259 2.164464 1.096883 2.169914 10 H 4.249238 2.810259 2.164464 1.096883 2.169914 11 H 2.801331 2.165528 1.097556 2.165528 2.801331 12 H 2.801331 2.165528 1.097556 2.165528 2.801331 13 H 2.169914 1.096883 2.164464 2.810259 4.249238 14 H 2.169914 1.096883 2.164464 2.810259 4.249238 15 H 1.096066 2.201753 3.536264 4.783514 6.095791 16 H 1.095459 2.185530 2.837686 4.279422 5.309456 17 H 1.095459 2.185530 2.837686 4.279422 5.309456 6 7 8 9 10 6 H 0.000000 7 H 1.771791 0.000000 8 H 1.771791 1.771698 0.000000 9 H 2.522231 3.082229 2.524619 0.000000 10 H 2.522231 2.524619 3.082229 1.764655 0.000000 11 H 3.808289 2.614789 3.156959 3.065327 2.505872 12 H 3.808289 3.156959 2.614789 2.505872 3.065327 13 H 4.937562 4.798407 4.460748 2.586175 3.130864 14 H 4.937562 4.460748 4.798407 3.130864 2.586175 15 H 6.966993 6.290755 6.290755 4.937562 4.937562 16 H 6.290755 5.521529 5.229567 4.460748 4.798407 17 H 6.290755 5.229567 5.521529 4.798407 4.460748 11 12 13 14 15 11 H 0.000000 12 H 1.766256 0.000000 13 H 3.065327 2.505872 0.000000 14 H 2.505872 3.065327 1.764655 0.000000 15 H 3.808289 3.808289 2.522231 2.522231 0.000000 16 H 3.156959 2.614789 2.524619 3.082229 1.771791 17 H 2.614789 3.156959 3.082229 2.524619 1.771791 16 17 16 H 0.000000 17 H 1.771698 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.580547 0.327774 2 6 0 -0.000000 1.294267 -0.528046 3 6 0 0.000000 -0.000000 0.315068 4 6 0 -0.000000 -1.294267 -0.528046 5 6 0 -0.000000 -2.580547 0.327774 6 1 0 -0.000000 -3.483496 -0.293550 7 1 0 0.885849 -2.614783 0.971304 8 1 0 -0.885849 -2.614783 0.971304 9 1 0 -0.882327 -1.293088 -1.179698 10 1 0 0.882327 -1.293088 -1.179698 11 1 0 0.883128 -0.000000 0.966769 12 1 0 -0.883128 0.000000 0.966769 13 1 0 -0.882327 1.293088 -1.179698 14 1 0 0.882327 1.293088 -1.179698 15 1 0 0.000000 3.483496 -0.293550 16 1 0 -0.885849 2.614783 0.971304 17 1 0 0.885849 2.614783 0.971304 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9572514 1.8952135 1.8003208 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.3425199632 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.04D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/726597/Gau-27832.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23340829. 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) = -197.771338926 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0108 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 0.001242697 -0.000000000 0.007494972 2 6 0.005240882 -0.000000000 -0.003882657 3 6 -0.005187434 0.000000000 0.003668070 4 6 0.005407565 -0.000000000 -0.003646931 5 6 -0.006652095 -0.000000000 -0.003669949 6 1 -0.000737656 0.000000000 -0.000282637 7 1 0.001166815 -0.000335467 0.000011458 8 1 0.001166815 0.000335467 0.000011458 9 1 -0.001351838 0.000134968 0.001240949 10 1 -0.001351838 -0.000134968 0.001240949 11 1 0.001760204 -0.000212972 -0.001244652 12 1 0.001760204 0.000212972 -0.001244652 13 1 -0.001620590 0.000134968 0.000860875 14 1 -0.001620590 -0.000134968 0.000860875 15 1 0.000020587 0.000000000 0.000789681 16 1 0.000378136 0.000335467 -0.001103903 17 1 0.000378136 -0.000335467 -0.001103903 ------------------------------------------------------------------- Cartesian Forces: Max 0.007494972 RMS 0.002304975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006131730 RMS 0.001504633 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.46D-03 DEPred=-3.95D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5701D-01 Trust test= 8.76D-01 RLast= 2.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03348 Eigenvalues --- 0.03395 0.03395 0.04479 0.04739 0.04745 Eigenvalues --- 0.05366 0.05366 0.05508 0.05535 0.08355 Eigenvalues --- 0.08365 0.08443 0.12233 0.12233 0.12298 Eigenvalues --- 0.15038 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16354 0.21943 0.21950 0.22788 0.28519 Eigenvalues --- 0.28519 0.28519 0.33151 0.34349 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35884 RFO step: Lambda=-6.96930489D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04068. Iteration 1 RMS(Cart)= 0.01058283 RMS(Int)= 0.00003961 Iteration 2 RMS(Cart)= 0.00003271 RMS(Int)= 0.00002055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002055 ClnCor: largest displacement from symmetrization is 3.79D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91958 -0.00613 -0.00038 -0.01936 -0.01975 2.89983 R2 2.07126 -0.00029 -0.00047 0.00065 0.00018 2.07144 R3 2.07012 0.00085 -0.00042 0.00363 0.00321 2.07333 R4 2.07012 0.00085 -0.00042 0.00363 0.00321 2.07333 R5 2.91898 -0.00518 -0.00036 -0.01625 -0.01661 2.90237 R6 2.07281 0.00119 -0.00053 0.00491 0.00438 2.07719 R7 2.07281 0.00119 -0.00053 0.00491 0.00438 2.07719 R8 2.91898 -0.00518 -0.00036 -0.01625 -0.01661 2.90237 R9 2.07408 0.00145 -0.00058 0.00579 0.00521 2.07929 R10 2.07408 0.00145 -0.00058 0.00579 0.00521 2.07929 R11 2.91958 -0.00613 -0.00038 -0.01936 -0.01975 2.89983 R12 2.07281 0.00119 -0.00053 0.00491 0.00438 2.07719 R13 2.07281 0.00119 -0.00053 0.00491 0.00438 2.07719 R14 2.07126 -0.00029 -0.00047 0.00065 0.00018 2.07144 R15 2.07012 0.00085 -0.00042 0.00363 0.00321 2.07333 R16 2.07012 0.00085 -0.00042 0.00363 0.00321 2.07333 A1 1.95181 -0.00151 -0.00168 -0.00501 -0.00665 1.94516 A2 1.92990 0.00123 -0.00078 0.01030 0.00950 1.93940 A3 1.92990 0.00123 -0.00078 0.01030 0.00950 1.93940 A4 1.88311 0.00001 0.00112 -0.00454 -0.00338 1.87973 A5 1.88311 0.00001 0.00112 -0.00454 -0.00338 1.87973 A6 1.88373 -0.00102 0.00109 -0.00730 -0.00627 1.87745 A7 1.97713 -0.00211 -0.00271 0.00136 -0.00133 1.97581 A8 1.90709 0.00066 0.00014 0.00255 0.00270 1.90979 A9 1.90709 0.00066 0.00014 0.00255 0.00270 1.90979 A10 1.90009 0.00095 0.00043 0.00492 0.00537 1.90546 A11 1.90009 0.00095 0.00043 0.00492 0.00537 1.90546 A12 1.86931 -0.00106 0.00168 -0.01746 -0.01576 1.85355 A13 1.98684 -0.00268 -0.00310 0.00033 -0.00275 1.98410 A14 1.90085 0.00100 0.00040 0.00437 0.00479 1.90564 A15 1.90085 0.00100 0.00040 0.00437 0.00479 1.90564 A16 1.90085 0.00100 0.00040 0.00437 0.00479 1.90564 A17 1.90085 0.00100 0.00040 0.00437 0.00479 1.90564 A18 1.87011 -0.00127 0.00165 -0.01920 -0.01753 1.85258 A19 1.97713 -0.00211 -0.00271 0.00136 -0.00133 1.97581 A20 1.90009 0.00095 0.00043 0.00492 0.00537 1.90546 A21 1.90009 0.00095 0.00043 0.00492 0.00537 1.90546 A22 1.90709 0.00066 0.00014 0.00255 0.00270 1.90979 A23 1.90709 0.00066 0.00014 0.00255 0.00270 1.90979 A24 1.86931 -0.00106 0.00168 -0.01746 -0.01576 1.85355 A25 1.95181 -0.00151 -0.00168 -0.00501 -0.00665 1.94516 A26 1.92990 0.00123 -0.00078 0.01030 0.00950 1.93940 A27 1.92990 0.00123 -0.00078 0.01030 0.00950 1.93940 A28 1.88311 0.00001 0.00112 -0.00454 -0.00338 1.87973 A29 1.88311 0.00001 0.00112 -0.00454 -0.00338 1.87973 A30 1.88373 -0.00102 0.00109 -0.00730 -0.00627 1.87745 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02003 0.00026 -0.00111 0.00905 0.00794 -1.01209 D3 1.02003 -0.00026 0.00111 -0.00905 -0.00794 1.01209 D4 -1.04267 -0.00016 -0.00018 -0.00207 -0.00229 -1.04495 D5 1.07889 0.00011 -0.00129 0.00698 0.00566 1.08455 D6 3.11896 -0.00042 0.00092 -0.01112 -0.01023 3.10873 D7 1.04267 0.00016 0.00018 0.00207 0.00229 1.04495 D8 -3.11896 0.00042 -0.00092 0.01112 0.01023 -3.10873 D9 -1.07889 -0.00011 0.00129 -0.00698 -0.00566 -1.08455 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01701 0.00020 -0.00123 0.00904 0.00781 -1.00920 D12 1.01701 -0.00020 0.00123 -0.00904 -0.00781 1.00920 D13 1.01611 -0.00011 0.00126 -0.00770 -0.00644 1.00968 D14 3.14069 0.00009 0.00004 0.00134 0.00137 -3.14112 D15 -1.10847 -0.00031 0.00249 -0.01673 -0.01425 -1.12272 D16 -1.01611 0.00011 -0.00126 0.00770 0.00644 -1.00968 D17 1.10847 0.00031 -0.00249 0.01673 0.01425 1.12272 D18 -3.14069 -0.00009 -0.00004 -0.00134 -0.00137 3.14112 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.01611 0.00011 -0.00126 0.00770 0.00644 -1.00968 D21 1.01611 -0.00011 0.00126 -0.00770 -0.00644 1.00968 D22 1.01701 -0.00020 0.00123 -0.00904 -0.00781 1.00920 D23 -3.14069 -0.00009 -0.00004 -0.00134 -0.00137 3.14112 D24 -1.10847 -0.00031 0.00249 -0.01673 -0.01425 -1.12272 D25 -1.01701 0.00020 -0.00123 0.00904 0.00781 -1.00920 D26 1.10847 0.00031 -0.00249 0.01673 0.01425 1.12272 D27 3.14069 0.00009 0.00004 0.00134 0.00137 -3.14112 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.04267 -0.00016 -0.00018 -0.00207 -0.00229 -1.04495 D30 1.04267 0.00016 0.00018 0.00207 0.00229 1.04495 D31 1.02003 -0.00026 0.00111 -0.00905 -0.00794 1.01209 D32 3.11896 -0.00042 0.00092 -0.01112 -0.01023 3.10873 D33 -1.07889 -0.00011 0.00129 -0.00698 -0.00566 -1.08455 D34 -1.02003 0.00026 -0.00111 0.00905 0.00794 -1.01209 D35 1.07889 0.00011 -0.00129 0.00698 0.00566 1.08455 D36 -3.11896 0.00042 -0.00092 0.01112 0.01023 -3.10873 Item Value Threshold Converged? Maximum Force 0.006132 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.041360 0.001800 NO RMS Displacement 0.010582 0.001200 NO Predicted change in Energy=-3.603099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038573 -0.000000 -0.032199 2 6 0 0.005064 -0.000000 1.501705 3 6 0 1.433317 0.000000 2.066492 4 6 0 1.489719 0.000000 3.601324 5 6 0 2.921352 0.000000 4.153767 6 1 0 2.928025 0.000000 5.249907 7 1 0 3.475110 -0.885195 3.816810 8 1 0 3.475110 0.885195 3.816810 9 1 0 0.950876 0.879018 3.982402 10 1 0 0.950876 -0.879018 3.982402 11 1 0 1.973078 -0.879586 1.684823 12 1 0 1.973078 0.879586 1.684823 13 1 0 -0.533834 0.879018 1.882705 14 1 0 -0.533834 -0.879018 1.882705 15 1 0 -1.069800 -0.000000 -0.403871 16 1 0 0.463699 0.885195 -0.441969 17 1 0 0.463699 -0.885195 -0.441969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534525 0.000000 3 C 2.563389 1.535868 0.000000 4 C 3.941849 2.571498 1.535868 0.000000 5 C 5.126741 3.941849 2.563389 1.534525 0.000000 6 H 6.058164 4.753180 3.516857 2.187819 1.096160 7 H 5.286248 4.264329 2.831272 2.184442 1.097160 8 H 5.286248 4.264329 2.831272 2.184442 1.097160 9 H 4.227139 2.796621 2.162437 1.099202 2.164444 10 H 4.227139 2.796621 2.162437 1.099202 2.164444 11 H 2.787217 2.163397 1.100312 2.163397 2.787217 12 H 2.787217 2.163397 1.100312 2.163397 2.787217 13 H 2.164444 1.099202 2.162437 2.796621 4.227139 14 H 2.164444 1.099202 2.162437 2.796621 4.227139 15 H 1.096160 2.187819 3.516857 4.753180 6.058164 16 H 1.097160 2.184442 2.831272 4.264329 5.286248 17 H 1.097160 2.184442 2.831272 4.264329 5.286248 6 7 8 9 10 6 H 0.000000 7 H 1.771056 0.000000 8 H 1.771056 1.770390 0.000000 9 H 2.507661 3.084093 2.529668 0.000000 10 H 2.507661 2.529668 3.084093 1.758037 0.000000 11 H 3.794130 2.607968 3.148956 3.068625 2.514710 12 H 3.794130 3.148956 2.607968 2.514710 3.068625 13 H 4.908685 4.787989 4.451116 2.571592 3.115089 14 H 4.908685 4.451116 4.787989 3.115089 2.571592 15 H 6.924435 6.265295 6.265295 4.908685 4.908685 16 H 6.265295 5.508182 5.215917 4.451116 4.787989 17 H 6.265295 5.215917 5.508182 4.787989 4.451116 11 12 13 14 15 11 H 0.000000 12 H 1.759173 0.000000 13 H 3.068625 2.514710 0.000000 14 H 2.514710 3.068625 1.758037 0.000000 15 H 3.794130 3.794130 2.507661 2.507661 0.000000 16 H 3.148956 2.607968 2.529668 3.084093 1.771056 17 H 2.607968 3.148956 3.084093 2.529668 1.771056 16 17 16 H 0.000000 17 H 1.770390 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.563370 0.325345 2 6 0 0.000000 1.285749 -0.524626 3 6 0 -0.000000 0.000000 0.315458 4 6 0 -0.000000 -1.285749 -0.524626 5 6 0 -0.000000 -2.563370 0.325345 6 1 0 -0.000000 -3.462218 -0.302063 7 1 0 0.885195 -2.607959 0.972029 8 1 0 -0.885195 -2.607959 0.972029 9 1 0 -0.879018 -1.285796 -1.184604 10 1 0 0.879018 -1.285796 -1.184604 11 1 0 0.879586 -0.000000 0.976528 12 1 0 -0.879586 0.000000 0.976528 13 1 0 -0.879018 1.285796 -1.184604 14 1 0 0.879018 1.285796 -1.184604 15 1 0 0.000000 3.462218 -0.302063 16 1 0 -0.885195 2.607959 0.972029 17 1 0 0.885195 2.607959 0.972029 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9921403 1.9182775 1.8209872 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.0156124038 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 3.92D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/726597/Gau-27832.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=23340829. 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) = -197.771751703 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0106 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 0.000027061 -0.000000000 0.001218557 2 6 0.001100580 -0.000000000 -0.000858871 3 6 -0.000992092 -0.000000000 0.000701515 4 6 0.001176611 -0.000000000 -0.000751347 5 6 -0.001139846 -0.000000000 -0.000431699 6 1 -0.000002225 0.000000000 -0.000076730 7 1 0.000035642 0.000141282 0.000028332 8 1 0.000035642 -0.000141282 0.000028332 9 1 -0.000157205 -0.000094122 0.000145720 10 1 -0.000157205 0.000094122 0.000145720 11 1 0.000205338 0.000128567 -0.000145196 12 1 0.000205338 -0.000128567 -0.000145196 13 1 -0.000189788 -0.000094122 0.000099641 14 1 -0.000189788 0.000094122 0.000099641 15 1 0.000071600 0.000000000 0.000027675 16 1 -0.000014831 -0.000141282 -0.000043048 17 1 -0.000014831 0.000141282 -0.000043048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218557 RMS 0.000415960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161629 RMS 0.000245668 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.13D-04 DEPred=-3.60D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 8.4853D-01 2.1589D-01 Trust test= 1.15D+00 RLast= 7.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03322 Eigenvalues --- 0.03365 0.03365 0.04296 0.04714 0.04720 Eigenvalues --- 0.05372 0.05372 0.05417 0.05455 0.08378 Eigenvalues --- 0.08387 0.08457 0.12251 0.12251 0.12308 Eigenvalues --- 0.14877 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16394 0.21873 0.21905 0.22500 0.28512 Eigenvalues --- 0.28519 0.28519 0.30865 0.34412 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34849 0.35053 RFO step: Lambda=-4.92974179D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.17662. Iteration 1 RMS(Cart)= 0.00213052 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 ClnCor: largest displacement from symmetrization is 2.64D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89983 -0.00116 -0.00349 -0.00124 -0.00473 2.89511 R2 2.07144 -0.00008 0.00003 -0.00011 -0.00008 2.07136 R3 2.07333 -0.00010 0.00057 -0.00075 -0.00019 2.07315 R4 2.07333 -0.00010 0.00057 -0.00075 -0.00019 2.07315 R5 2.90237 -0.00092 -0.00293 -0.00079 -0.00372 2.89865 R6 2.07719 0.00005 0.00077 -0.00038 0.00039 2.07758 R7 2.07719 0.00005 0.00077 -0.00038 0.00039 2.07758 R8 2.90237 -0.00092 -0.00293 -0.00079 -0.00372 2.89865 R9 2.07929 0.00005 0.00092 -0.00052 0.00040 2.07969 R10 2.07929 0.00005 0.00092 -0.00052 0.00040 2.07969 R11 2.89983 -0.00116 -0.00349 -0.00124 -0.00473 2.89511 R12 2.07719 0.00005 0.00077 -0.00038 0.00039 2.07758 R13 2.07719 0.00005 0.00077 -0.00038 0.00039 2.07758 R14 2.07144 -0.00008 0.00003 -0.00011 -0.00008 2.07136 R15 2.07333 -0.00010 0.00057 -0.00075 -0.00019 2.07315 R16 2.07333 -0.00010 0.00057 -0.00075 -0.00019 2.07315 A1 1.94516 -0.00003 -0.00117 0.00169 0.00052 1.94568 A2 1.93940 0.00010 0.00168 -0.00070 0.00097 1.94037 A3 1.93940 0.00010 0.00168 -0.00070 0.00097 1.94037 A4 1.87973 -0.00003 -0.00060 0.00009 -0.00050 1.87922 A5 1.87973 -0.00003 -0.00060 0.00009 -0.00050 1.87922 A6 1.87745 -0.00012 -0.00111 -0.00049 -0.00161 1.87584 A7 1.97581 -0.00007 -0.00023 0.00143 0.00120 1.97700 A8 1.90979 0.00003 0.00048 -0.00021 0.00026 1.91005 A9 1.90979 0.00003 0.00048 -0.00021 0.00026 1.91005 A10 1.90546 0.00007 0.00095 -0.00030 0.00064 1.90610 A11 1.90546 0.00007 0.00095 -0.00030 0.00064 1.90610 A12 1.85355 -0.00013 -0.00278 -0.00053 -0.00331 1.85024 A13 1.98410 -0.00036 -0.00049 0.00023 -0.00026 1.98384 A14 1.90564 0.00014 0.00085 0.00006 0.00091 1.90655 A15 1.90564 0.00014 0.00085 0.00006 0.00091 1.90655 A16 1.90564 0.00014 0.00085 0.00006 0.00091 1.90655 A17 1.90564 0.00014 0.00085 0.00006 0.00091 1.90655 A18 1.85258 -0.00020 -0.00310 -0.00054 -0.00363 1.84895 A19 1.97581 -0.00007 -0.00023 0.00143 0.00120 1.97700 A20 1.90546 0.00007 0.00095 -0.00030 0.00064 1.90610 A21 1.90546 0.00007 0.00095 -0.00030 0.00064 1.90610 A22 1.90979 0.00003 0.00048 -0.00021 0.00026 1.91005 A23 1.90979 0.00003 0.00048 -0.00021 0.00026 1.91005 A24 1.85355 -0.00013 -0.00278 -0.00053 -0.00331 1.85024 A25 1.94516 -0.00003 -0.00117 0.00169 0.00052 1.94568 A26 1.93940 0.00010 0.00168 -0.00070 0.00097 1.94037 A27 1.93940 0.00010 0.00168 -0.00070 0.00097 1.94037 A28 1.87973 -0.00003 -0.00060 0.00009 -0.00050 1.87922 A29 1.87973 -0.00003 -0.00060 0.00009 -0.00050 1.87922 A30 1.87745 -0.00012 -0.00111 -0.00049 -0.00161 1.87584 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01209 0.00006 0.00140 0.00044 0.00184 -1.01025 D3 1.01209 -0.00006 -0.00140 -0.00044 -0.00184 1.01025 D4 -1.04495 0.00001 -0.00040 0.00078 0.00037 -1.04458 D5 1.08455 0.00007 0.00100 0.00121 0.00221 1.08676 D6 3.10873 -0.00005 -0.00181 0.00034 -0.00147 3.10727 D7 1.04495 -0.00001 0.00040 -0.00078 -0.00037 1.04458 D8 -3.10873 0.00005 0.00181 -0.00034 0.00147 -3.10727 D9 -1.08455 -0.00007 -0.00100 -0.00121 -0.00221 -1.08676 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.00920 0.00004 0.00138 0.00029 0.00167 -1.00753 D12 1.00920 -0.00004 -0.00138 -0.00029 -0.00167 1.00753 D13 1.00968 -0.00004 -0.00114 -0.00048 -0.00162 1.00805 D14 -3.14112 0.00000 0.00024 -0.00020 0.00005 -3.14107 D15 -1.12272 -0.00009 -0.00252 -0.00077 -0.00329 -1.12601 D16 -1.00968 0.00004 0.00114 0.00048 0.00162 -1.00805 D17 1.12272 0.00009 0.00252 0.00077 0.00329 1.12601 D18 3.14112 -0.00000 -0.00024 0.00020 -0.00005 3.14107 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.00968 0.00004 0.00114 0.00048 0.00162 -1.00805 D21 1.00968 -0.00004 -0.00114 -0.00048 -0.00162 1.00805 D22 1.00920 -0.00004 -0.00138 -0.00029 -0.00167 1.00753 D23 3.14112 -0.00000 -0.00024 0.00020 -0.00005 3.14107 D24 -1.12272 -0.00009 -0.00252 -0.00077 -0.00329 -1.12601 D25 -1.00920 0.00004 0.00138 0.00029 0.00167 -1.00753 D26 1.12272 0.00009 0.00252 0.00077 0.00329 1.12601 D27 -3.14112 0.00000 0.00024 -0.00020 0.00005 -3.14107 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04495 0.00001 -0.00040 0.00078 0.00037 -1.04458 D30 1.04495 -0.00001 0.00040 -0.00078 -0.00037 1.04458 D31 1.01209 -0.00006 -0.00140 -0.00044 -0.00184 1.01025 D32 3.10873 -0.00005 -0.00181 0.00034 -0.00147 3.10727 D33 -1.08455 -0.00007 -0.00100 -0.00121 -0.00221 -1.08676 D34 -1.01209 0.00006 0.00140 0.00044 0.00184 -1.01025 D35 1.08455 0.00007 0.00100 0.00121 0.00221 1.08676 D36 -3.10873 0.00005 0.00181 -0.00034 0.00147 -3.10727 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.007259 0.001800 NO RMS Displacement 0.002132 0.001200 NO Predicted change in Energy=-1.231212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038104 -0.000000 -0.029205 2 6 0 0.007492 -0.000000 1.502140 3 6 0 1.433988 0.000000 2.066017 4 6 0 1.490118 0.000000 3.598890 5 6 0 2.918686 0.000000 4.152326 6 1 0 2.924474 0.000000 5.248428 7 1 0 3.473815 -0.884594 3.816366 8 1 0 3.473815 0.884594 3.816366 9 1 0 0.949848 0.878091 3.980684 10 1 0 0.949848 -0.878091 3.980684 11 1 0 1.975159 -0.878554 1.683352 12 1 0 1.975159 0.878554 1.683352 13 1 0 -0.532557 0.878091 1.884247 14 1 0 -0.532557 -0.878091 1.884247 15 1 0 -1.069589 -0.000000 -0.400030 16 1 0 0.463685 0.884594 -0.440599 17 1 0 0.463685 -0.884594 -0.440599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532024 0.000000 3 C 2.560666 1.533900 0.000000 4 C 3.936818 2.567984 1.533900 0.000000 5 C 5.121310 3.936818 2.560666 1.532024 0.000000 6 H 6.052295 4.747995 3.514155 2.185944 1.096117 7 H 5.282471 4.260698 2.829686 2.182855 1.097062 8 H 5.282471 4.260698 2.829686 2.182855 1.097062 9 H 4.222121 2.793253 2.161339 1.099410 2.162597 10 H 4.222121 2.793253 2.161339 1.099410 2.162597 11 H 2.785307 2.162500 1.100525 2.162500 2.785307 12 H 2.785307 2.162500 1.100525 2.162500 2.785307 13 H 2.162597 1.099410 2.161339 2.793253 4.222121 14 H 2.162597 1.099410 2.161339 2.793253 4.222121 15 H 1.096117 2.185944 3.514155 4.747995 6.052295 16 H 1.097062 2.182855 2.829686 4.260698 5.282471 17 H 1.097062 2.182855 2.829686 4.260698 5.282471 6 7 8 9 10 6 H 0.000000 7 H 1.770616 0.000000 8 H 1.770616 1.769188 0.000000 9 H 2.505467 3.082932 2.529318 0.000000 10 H 2.505467 2.529318 3.082932 1.756182 0.000000 11 H 3.792469 2.606867 3.147128 3.068355 2.515750 12 H 3.792469 3.147128 2.606867 2.515750 3.068355 13 H 4.903042 4.784471 4.447937 2.567601 3.110748 14 H 4.903042 4.447937 4.784471 3.110748 2.567601 15 H 6.917920 6.261232 6.261232 4.903042 4.903042 16 H 6.261232 5.505694 5.213697 4.447937 4.784471 17 H 6.261232 5.213697 5.505694 4.784471 4.447937 11 12 13 14 15 11 H 0.000000 12 H 1.757108 0.000000 13 H 3.068355 2.515750 0.000000 14 H 2.515750 3.068355 1.756182 0.000000 15 H 3.792469 3.792469 2.505467 2.505467 0.000000 16 H 3.147128 2.606867 2.529318 3.082932 1.770616 17 H 2.606867 3.147128 3.082932 2.529318 1.770616 16 17 16 H 0.000000 17 H 1.769188 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 2.560655 0.323810 2 6 0 -0.000000 1.283992 -0.523084 3 6 0 0.000000 0.000000 0.316090 4 6 0 -0.000000 -1.283992 -0.523084 5 6 0 -0.000000 -2.560655 0.323810 6 1 0 0.000000 -3.458960 -0.304299 7 1 0 0.884594 -2.606849 0.971037 8 1 0 -0.884594 -2.606849 0.971037 9 1 0 -0.878091 -1.283800 -1.184642 10 1 0 0.878091 -1.283800 -1.184642 11 1 0 0.878554 -0.000000 0.978886 12 1 0 -0.878554 0.000000 0.978886 13 1 0 -0.878091 1.283800 -1.184642 14 1 0 0.878091 1.283800 -1.184642 15 1 0 0.000000 3.458960 -0.304299 16 1 0 -0.884594 2.606849 0.971037 17 1 0 0.884594 2.606849 0.971037 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0309294 1.9222635 1.8248338 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1743534513 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 3.89D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/726597/Gau-27832.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=23340829. 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) = -197.771763623 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 -0.000014402 -0.000000000 -0.000047461 2 6 -0.000032037 -0.000000000 0.000002695 3 6 0.000010307 0.000000000 -0.000007288 4 6 -0.000013220 0.000000000 0.000029307 5 6 0.000039946 -0.000000000 0.000029399 6 1 0.000000439 0.000000000 -0.000025707 7 1 0.000016132 -0.000007263 0.000004904 8 1 0.000016132 0.000007263 0.000004904 9 1 -0.000031571 -0.000001834 -0.000003503 10 1 -0.000031571 0.000001834 -0.000003503 11 1 0.000014197 0.000006854 -0.000010039 12 1 0.000014197 -0.000006854 -0.000010039 13 1 -0.000007221 -0.000001834 0.000030933 14 1 -0.000007221 0.000001834 0.000030933 15 1 0.000024383 0.000000000 0.000008156 16 1 0.000000754 0.000007263 -0.000016844 17 1 0.000000754 -0.000007263 -0.000016844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047461 RMS 0.000016899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072619 RMS 0.000017204 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-05 DEPred=-1.23D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 8.4853D-01 4.5927D-02 Trust test= 9.68D-01 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.03315 Eigenvalues --- 0.03352 0.03352 0.04227 0.04709 0.04714 Eigenvalues --- 0.05363 0.05363 0.05408 0.05453 0.08397 Eigenvalues --- 0.08426 0.08463 0.12264 0.12264 0.12312 Eigenvalues --- 0.14762 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16417 0.21767 0.21899 0.22981 0.28519 Eigenvalues --- 0.28519 0.28533 0.31763 0.34514 0.34798 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34857 0.34984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.27698987D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02355 -0.02355 Iteration 1 RMS(Cart)= 0.00027187 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.07D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89511 0.00007 -0.00011 0.00033 0.00022 2.89532 R2 2.07136 -0.00003 -0.00000 -0.00007 -0.00008 2.07128 R3 2.07315 0.00001 -0.00000 0.00004 0.00003 2.07318 R4 2.07315 0.00001 -0.00000 0.00004 0.00003 2.07318 R5 2.89865 0.00004 -0.00009 0.00018 0.00010 2.89875 R6 2.07758 0.00001 0.00001 0.00003 0.00004 2.07762 R7 2.07758 0.00001 0.00001 0.00003 0.00004 2.07762 R8 2.89865 0.00004 -0.00009 0.00018 0.00010 2.89875 R9 2.07969 0.00001 0.00001 0.00001 0.00002 2.07971 R10 2.07969 0.00001 0.00001 0.00001 0.00002 2.07971 R11 2.89511 0.00007 -0.00011 0.00033 0.00022 2.89532 R12 2.07758 0.00001 0.00001 0.00003 0.00004 2.07762 R13 2.07758 0.00001 0.00001 0.00003 0.00004 2.07762 R14 2.07136 -0.00003 -0.00000 -0.00007 -0.00008 2.07128 R15 2.07315 0.00001 -0.00000 0.00004 0.00003 2.07318 R16 2.07315 0.00001 -0.00000 0.00004 0.00003 2.07318 A1 1.94568 -0.00001 0.00001 -0.00009 -0.00008 1.94560 A2 1.94037 0.00002 0.00002 0.00010 0.00012 1.94049 A3 1.94037 0.00002 0.00002 0.00010 0.00012 1.94049 A4 1.87922 -0.00001 -0.00001 -0.00005 -0.00007 1.87916 A5 1.87922 -0.00001 -0.00001 -0.00005 -0.00007 1.87916 A6 1.87584 -0.00001 -0.00004 0.00000 -0.00003 1.87581 A7 1.97700 0.00001 0.00003 0.00004 0.00007 1.97707 A8 1.91005 0.00001 0.00001 0.00018 0.00018 1.91023 A9 1.91005 0.00001 0.00001 0.00018 0.00018 1.91023 A10 1.90610 -0.00001 0.00002 -0.00013 -0.00011 1.90599 A11 1.90610 -0.00001 0.00002 -0.00013 -0.00011 1.90599 A12 1.85024 -0.00001 -0.00008 -0.00015 -0.00022 1.85002 A13 1.98384 -0.00004 -0.00001 -0.00019 -0.00020 1.98364 A14 1.90655 0.00002 0.00002 0.00007 0.00009 1.90664 A15 1.90655 0.00002 0.00002 0.00007 0.00009 1.90664 A16 1.90655 0.00002 0.00002 0.00007 0.00009 1.90664 A17 1.90655 0.00002 0.00002 0.00007 0.00009 1.90664 A18 1.84895 -0.00002 -0.00009 -0.00007 -0.00016 1.84879 A19 1.97700 0.00001 0.00003 0.00004 0.00007 1.97707 A20 1.90610 -0.00001 0.00002 -0.00013 -0.00011 1.90599 A21 1.90610 -0.00001 0.00002 -0.00013 -0.00011 1.90599 A22 1.91005 0.00001 0.00001 0.00018 0.00018 1.91023 A23 1.91005 0.00001 0.00001 0.00018 0.00018 1.91023 A24 1.85024 -0.00001 -0.00008 -0.00015 -0.00022 1.85002 A25 1.94568 -0.00001 0.00001 -0.00009 -0.00008 1.94560 A26 1.94037 0.00002 0.00002 0.00010 0.00012 1.94049 A27 1.94037 0.00002 0.00002 0.00010 0.00012 1.94049 A28 1.87922 -0.00001 -0.00001 -0.00005 -0.00007 1.87916 A29 1.87922 -0.00001 -0.00001 -0.00005 -0.00007 1.87916 A30 1.87584 -0.00001 -0.00004 0.00000 -0.00003 1.87581 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01025 -0.00000 0.00004 -0.00001 0.00003 -1.01022 D3 1.01025 0.00000 -0.00004 0.00001 -0.00003 1.01022 D4 -1.04458 -0.00000 0.00001 -0.00007 -0.00006 -1.04464 D5 1.08676 -0.00000 0.00005 -0.00008 -0.00003 1.08673 D6 3.10727 -0.00000 -0.00003 -0.00005 -0.00009 3.10718 D7 1.04458 0.00000 -0.00001 0.00007 0.00006 1.04464 D8 -3.10727 0.00000 0.00003 0.00005 0.00009 -3.10718 D9 -1.08676 0.00000 -0.00005 0.00008 0.00003 -1.08673 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.00753 0.00000 0.00004 0.00001 0.00005 -1.00749 D12 1.00753 -0.00000 -0.00004 -0.00001 -0.00005 1.00749 D13 1.00805 -0.00001 -0.00004 -0.00016 -0.00020 1.00786 D14 -3.14107 -0.00001 0.00000 -0.00015 -0.00015 -3.14122 D15 -1.12601 -0.00001 -0.00008 -0.00016 -0.00024 -1.12625 D16 -1.00805 0.00001 0.00004 0.00016 0.00020 -1.00786 D17 1.12601 0.00001 0.00008 0.00016 0.00024 1.12625 D18 3.14107 0.00001 -0.00000 0.00015 0.00015 3.14122 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.00805 0.00001 0.00004 0.00016 0.00020 -1.00786 D21 1.00805 -0.00001 -0.00004 -0.00016 -0.00020 1.00786 D22 1.00753 -0.00000 -0.00004 -0.00001 -0.00005 1.00749 D23 3.14107 0.00001 -0.00000 0.00015 0.00015 3.14122 D24 -1.12601 -0.00001 -0.00008 -0.00016 -0.00024 -1.12625 D25 -1.00753 0.00000 0.00004 0.00001 0.00005 -1.00749 D26 1.12601 0.00001 0.00008 0.00016 0.00024 1.12625 D27 -3.14107 -0.00001 0.00000 -0.00015 -0.00015 -3.14122 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.04458 -0.00000 0.00001 -0.00007 -0.00006 -1.04464 D30 1.04458 0.00000 -0.00001 0.00007 0.00006 1.04464 D31 1.01025 0.00000 -0.00004 0.00001 -0.00003 1.01022 D32 3.10727 -0.00000 -0.00003 -0.00005 -0.00009 3.10718 D33 -1.08676 0.00000 -0.00005 0.00008 0.00003 -1.08673 D34 -1.01025 -0.00000 0.00004 -0.00001 0.00003 -1.01022 D35 1.08676 -0.00000 0.00005 -0.00008 -0.00003 1.08673 D36 -3.10727 0.00000 0.00003 0.00005 0.00009 -3.10718 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-6.384680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0001 ! ! R2 R(1,15) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5339 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,12) 1.1005 -DE/DX = 0.0 ! ! R11 R(4,5) 1.532 -DE/DX = 0.0001 ! ! R12 R(4,9) 1.0994 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0971 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.4793 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.175 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.175 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.6715 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6715 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4779 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2738 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.4378 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.4378 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.2115 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.2115 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0109 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6654 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2375 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2375 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2375 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.2375 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.937 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.2738 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.2115 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.2115 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.4378 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.4378 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.0109 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4793 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.175 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.175 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6715 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.6715 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.4779 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -57.8833 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 57.8833 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -59.8501 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 62.2666 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.0332 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.8501 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.0332 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -62.2666 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -57.7274 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7274 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.7572 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -179.9702 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.5154 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.7572 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 64.5154 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 179.9702 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -57.7572 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 57.7572 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.7274 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 179.9702 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -64.5154 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.7274 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 64.5154 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -179.9702 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -59.8501 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 59.8501 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 57.8833 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 178.0332 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -62.2666 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -57.8833 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 62.2666 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -178.0332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038104 -0.000000 -0.029205 2 6 0 0.007492 -0.000000 1.502140 3 6 0 1.433988 0.000000 2.066017 4 6 0 1.490118 0.000000 3.598890 5 6 0 2.918686 0.000000 4.152326 6 1 0 2.924474 0.000000 5.248428 7 1 0 3.473815 -0.884594 3.816366 8 1 0 3.473815 0.884594 3.816366 9 1 0 0.949848 0.878091 3.980684 10 1 0 0.949848 -0.878091 3.980684 11 1 0 1.975159 -0.878554 1.683352 12 1 0 1.975159 0.878554 1.683352 13 1 0 -0.532557 0.878091 1.884247 14 1 0 -0.532557 -0.878091 1.884247 15 1 0 -1.069589 -0.000000 -0.400030 16 1 0 0.463685 0.884594 -0.440599 17 1 0 0.463685 -0.884594 -0.440599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532024 0.000000 3 C 2.560666 1.533900 0.000000 4 C 3.936818 2.567984 1.533900 0.000000 5 C 5.121310 3.936818 2.560666 1.532024 0.000000 6 H 6.052295 4.747995 3.514155 2.185944 1.096117 7 H 5.282471 4.260698 2.829686 2.182855 1.097062 8 H 5.282471 4.260698 2.829686 2.182855 1.097062 9 H 4.222121 2.793253 2.161339 1.099410 2.162597 10 H 4.222121 2.793253 2.161339 1.099410 2.162597 11 H 2.785307 2.162500 1.100525 2.162500 2.785307 12 H 2.785307 2.162500 1.100525 2.162500 2.785307 13 H 2.162597 1.099410 2.161339 2.793253 4.222121 14 H 2.162597 1.099410 2.161339 2.793253 4.222121 15 H 1.096117 2.185944 3.514155 4.747995 6.052295 16 H 1.097062 2.182855 2.829686 4.260698 5.282471 17 H 1.097062 2.182855 2.829686 4.260698 5.282471 6 7 8 9 10 6 H 0.000000 7 H 1.770616 0.000000 8 H 1.770616 1.769188 0.000000 9 H 2.505467 3.082932 2.529318 0.000000 10 H 2.505467 2.529318 3.082932 1.756182 0.000000 11 H 3.792469 2.606867 3.147128 3.068355 2.515750 12 H 3.792469 3.147128 2.606867 2.515750 3.068355 13 H 4.903042 4.784471 4.447937 2.567601 3.110748 14 H 4.903042 4.447937 4.784471 3.110748 2.567601 15 H 6.917920 6.261232 6.261232 4.903042 4.903042 16 H 6.261232 5.505694 5.213697 4.447937 4.784471 17 H 6.261232 5.213697 5.505694 4.784471 4.447937 11 12 13 14 15 11 H 0.000000 12 H 1.757108 0.000000 13 H 3.068355 2.515750 0.000000 14 H 2.515750 3.068355 1.756182 0.000000 15 H 3.792469 3.792469 2.505467 2.505467 0.000000 16 H 3.147128 2.606867 2.529318 3.082932 1.770616 17 H 2.606867 3.147128 3.082932 2.529318 1.770616 16 17 16 H 0.000000 17 H 1.769188 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.560655 0.323810 2 6 0 0.000000 1.283992 -0.523084 3 6 0 -0.000000 0.000000 0.316090 4 6 0 -0.000000 -1.283992 -0.523084 5 6 0 -0.000000 -2.560655 0.323810 6 1 0 0.000000 -3.458960 -0.304299 7 1 0 0.884594 -2.606849 0.971037 8 1 0 -0.884594 -2.606849 0.971037 9 1 0 -0.878091 -1.283800 -1.184642 10 1 0 0.878091 -1.283800 -1.184642 11 1 0 0.878554 -0.000000 0.978886 12 1 0 -0.878554 0.000000 0.978886 13 1 0 -0.878091 1.283800 -1.184642 14 1 0 0.878091 1.283800 -1.184642 15 1 0 0.000000 3.458960 -0.304299 16 1 0 -0.884594 2.606849 0.971037 17 1 0 0.884594 2.606849 0.971037 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0309294 1.9222635 1.8248338 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17594 -10.17593 -10.17354 -10.16997 -10.16997 Alpha occ. eigenvalues -- -0.79445 -0.74439 -0.67045 -0.59444 -0.56992 Alpha occ. eigenvalues -- -0.46921 -0.43142 -0.42658 -0.39736 -0.38995 Alpha occ. eigenvalues -- -0.37280 -0.34857 -0.33156 -0.32166 -0.31733 Alpha occ. eigenvalues -- -0.31081 Alpha virt. eigenvalues -- 0.09363 0.11117 0.12806 0.13575 0.15343 Alpha virt. eigenvalues -- 0.17481 0.17495 0.17882 0.19741 0.19908 Alpha virt. eigenvalues -- 0.19954 0.20547 0.22741 0.25603 0.27599 Alpha virt. eigenvalues -- 0.27621 0.49239 0.51470 0.51707 0.55156 Alpha virt. eigenvalues -- 0.55870 0.59265 0.60123 0.65243 0.65731 Alpha virt. eigenvalues -- 0.68602 0.72001 0.76352 0.78349 0.81331 Alpha virt. eigenvalues -- 0.85381 0.88297 0.89423 0.89928 0.91122 Alpha virt. eigenvalues -- 0.93040 0.93622 0.94618 0.95459 0.96364 Alpha virt. eigenvalues -- 0.97901 0.99160 1.01311 1.09407 1.32587 Alpha virt. eigenvalues -- 1.41761 1.42701 1.46048 1.49394 1.56469 Alpha virt. eigenvalues -- 1.70098 1.79635 1.81240 1.89999 1.91290 Alpha virt. eigenvalues -- 1.94175 1.97336 1.99355 2.00166 2.00977 Alpha virt. eigenvalues -- 2.09062 2.21274 2.22841 2.28224 2.31114 Alpha virt. eigenvalues -- 2.32584 2.39801 2.42649 2.42677 2.57541 Alpha virt. eigenvalues -- 2.58024 2.73685 2.78692 4.12085 4.21076 Alpha virt. eigenvalues -- 4.31745 4.41229 4.54000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065152 0.371638 -0.042176 0.003663 -0.000135 0.000001 2 C 0.371638 4.949457 0.389356 -0.035916 0.003663 -0.000133 3 C -0.042176 0.389356 4.970252 0.389356 -0.042176 0.004108 4 C 0.003663 -0.035916 0.389356 4.949457 0.371638 -0.027218 5 C -0.000135 0.003663 -0.042176 0.371638 5.065152 0.371397 6 H 0.000001 -0.000133 0.004108 -0.027218 0.371397 0.579244 7 H 0.000001 0.000029 -0.004529 -0.034756 0.377495 -0.031421 8 H 0.000001 0.000029 -0.004529 -0.034756 0.377495 -0.031421 9 H 0.000026 -0.003609 -0.040328 0.376531 -0.038655 -0.002712 10 H 0.000026 -0.003609 -0.040328 0.376531 -0.038655 -0.002712 11 H -0.002944 -0.040386 0.372599 -0.040386 -0.002944 -0.000030 12 H -0.002944 -0.040386 0.372599 -0.040386 -0.002944 -0.000030 13 H -0.038655 0.376531 -0.040328 -0.003609 0.000026 0.000002 14 H -0.038655 0.376531 -0.040328 -0.003609 0.000026 0.000002 15 H 0.371397 -0.027218 0.004108 -0.000133 0.000001 -0.000000 16 H 0.377495 -0.034756 -0.004529 0.000029 0.000001 0.000000 17 H 0.377495 -0.034756 -0.004529 0.000029 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000001 0.000001 0.000026 0.000026 -0.002944 -0.002944 2 C 0.000029 0.000029 -0.003609 -0.003609 -0.040386 -0.040386 3 C -0.004529 -0.004529 -0.040328 -0.040328 0.372599 0.372599 4 C -0.034756 -0.034756 0.376531 0.376531 -0.040386 -0.040386 5 C 0.377495 0.377495 -0.038655 -0.038655 -0.002944 -0.002944 6 H -0.031421 -0.031421 -0.002712 -0.002712 -0.000030 -0.000030 7 H 0.579979 -0.032932 0.005278 -0.004517 0.004880 -0.000396 8 H -0.032932 0.579979 -0.004517 0.005278 -0.000396 0.004880 9 H 0.005278 -0.004517 0.613471 -0.040258 0.006008 -0.005514 10 H -0.004517 0.005278 -0.040258 0.613471 -0.005514 0.006008 11 H 0.004880 -0.000396 0.006008 -0.005514 0.619890 -0.041182 12 H -0.000396 0.004880 -0.005514 0.006008 -0.041182 0.619890 13 H 0.000007 0.000002 0.005237 -0.000474 0.006008 -0.005514 14 H 0.000002 0.000007 -0.000474 0.005237 -0.005514 0.006008 15 H 0.000000 0.000000 0.000002 0.000002 -0.000030 -0.000030 16 H 0.000000 -0.000001 0.000002 0.000007 -0.000396 0.004880 17 H -0.000001 0.000000 0.000007 0.000002 0.004880 -0.000396 13 14 15 16 17 1 C -0.038655 -0.038655 0.371397 0.377495 0.377495 2 C 0.376531 0.376531 -0.027218 -0.034756 -0.034756 3 C -0.040328 -0.040328 0.004108 -0.004529 -0.004529 4 C -0.003609 -0.003609 -0.000133 0.000029 0.000029 5 C 0.000026 0.000026 0.000001 0.000001 0.000001 6 H 0.000002 0.000002 -0.000000 0.000000 0.000000 7 H 0.000007 0.000002 0.000000 0.000000 -0.000001 8 H 0.000002 0.000007 0.000000 -0.000001 0.000000 9 H 0.005237 -0.000474 0.000002 0.000002 0.000007 10 H -0.000474 0.005237 0.000002 0.000007 0.000002 11 H 0.006008 -0.005514 -0.000030 -0.000396 0.004880 12 H -0.005514 0.006008 -0.000030 0.004880 -0.000396 13 H 0.613471 -0.040258 -0.002712 -0.004517 0.005278 14 H -0.040258 0.613471 -0.002712 0.005278 -0.004517 15 H -0.002712 -0.002712 0.579244 -0.031421 -0.031421 16 H -0.004517 0.005278 -0.031421 0.579979 -0.032932 17 H 0.005278 -0.004517 -0.031421 -0.032932 0.579979 Mulliken charges: 1 1 C -0.441384 2 C -0.246466 3 C -0.238598 4 C -0.246466 5 C -0.441384 6 H 0.140923 7 H 0.140882 8 H 0.140882 9 H 0.129504 10 H 0.129504 11 H 0.125454 12 H 0.125454 13 H 0.129504 14 H 0.129504 15 H 0.140923 16 H 0.140882 17 H 0.140882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018698 2 C 0.012542 3 C 0.012311 4 C 0.012542 5 C -0.018698 Electronic spatial extent (au): = 722.7046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0546 Tot= 0.0546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2583 YY= -35.5178 ZZ= -35.0346 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6786 YY= -0.5809 ZZ= -0.0977 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1294 XYY= -0.0000 XXY= 0.0000 XXZ= 0.4623 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.0664 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.1301 YYYY= -820.6156 ZZZZ= -118.9332 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -147.2645 XXZZ= -28.6135 YYZZ= -155.1323 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.841743534513D+02 E-N=-8.244894590729D+02 KE= 1.957121400658D+02 Symmetry A1 KE= 1.098277646995D+02 Symmetry A2 KE= 4.001651812831D+00 Symmetry B1 KE= 5.792783650177D+00 Symmetry B2 KE= 7.608993990326D+01 B after Tr= -0.001007 0.000000 0.000712 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,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,3,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53202385 B2=1.53389996 B3=1.53389996 B4=1.53202385 B5=1.09611692 B6=1.09706169 B7=1.09706169 B8=1.09941029 B9=1.09941029 B10=1.10052496 B11=1.10052496 B12=1.09941029 B13=1.09941029 B14=1.09611692 B15=1.09706169 B16=1.09706169 A1=113.27378904 A2=113.66540363 A3=113.27378904 A4=111.47925699 A5=111.17497487 A6=111.17497487 A7=109.21153978 A8=109.21153978 A9=109.23749667 A10=109.23749667 A11=109.43777278 A12=109.43777278 A13=111.47925699 A14=111.17497487 A15=111.17497487 D1=180. D2=180. D3=180. D4=-59.85012548 D5=59.85012548 D6=-57.75722156 D7=57.75722156 D8=-57.72739157 D9=57.72739157 D10=122.11669766 D11=-122.11669766 D12=180. D13=-59.85012548 D14=59.85012548 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\FOpt\RB3LYP\6-31G(d)\C5H12\BESSELMAN\08-Sep-2022\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H12 conformer 1\\0, 1\C,-0.0381038323,0.,-0.0292053159\C,0.0074919428,0.,1.5021398821\C,1. 4339881296,0.,2.0660172694\C,1.4901180998,0.,3.5988899012\C,2.91868560 65,0.,4.1523264096\H,2.9244737989,0.,5.2484280469\H,3.4738146849,-0.88 45942452,3.8163664745\H,3.4738146849,0.8845942452,3.8163664745\H,0.949 8477259,0.8780911289,3.9806841906\H,0.9498477259,-0.8780911289,3.98068 41906\H,1.9751586928,-0.8785538248,1.6833518944\H,1.9751586928,0.87855 38248,1.6833518944\H,-0.5325572898,0.8780911289,1.8842469124\H,-0.5325 572898,-0.8780911289,1.8842469124\H,-1.069588969,0.,-0.4000296885\H,0. 4636852582,0.8845942452,-0.4405993852\H,0.4636852582,-0.8845942452,-0. 4405993852\\Version=ES64L-G16RevC.01\State=1-A1\HF=-197.7717636\RMSD=2 .504e-09\RMSF=1.690e-05\Dipole=-0.0175404,0.,0.0124029\Quadrupole=-0.1 923787,0.5045017,-0.312123,0.,-0.1693441,0.\PG=C02V [C2(C1),SGV(C4H2), SGV'(H2),X(H8)]\\@ The archive entry for this job was punched. THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 2 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 8 13:52:26 2022. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/726597/Gau-27832.chk" ----------------- C5H12 conformer 1 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0381038323,0.,-0.0292053159 C,0,0.0074919428,0.,1.5021398821 C,0,1.4339881296,0.,2.0660172694 C,0,1.4901180998,0.,3.5988899012 C,0,2.9186856065,0.,4.1523264096 H,0,2.9244737989,0.,5.2484280469 H,0,3.4738146849,-0.8845942452,3.8163664745 H,0,3.4738146849,0.8845942452,3.8163664745 H,0,0.9498477259,0.8780911289,3.9806841906 H,0,0.9498477259,-0.8780911289,3.9806841906 H,0,1.9751586928,-0.8785538248,1.6833518944 H,0,1.9751586928,0.8785538248,1.6833518944 H,0,-0.5325572898,0.8780911289,1.8842469124 H,0,-0.5325572898,-0.8780911289,1.8842469124 H,0,-1.069588969,0.,-0.4000296885 H,0,0.4636852582,0.8845942452,-0.4405993852 H,0,0.4636852582,-0.8845942452,-0.4405993852 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5339 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5339 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1005 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.1005 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.532 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.4793 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.175 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.175 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 107.6715 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.6715 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4779 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2738 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.4378 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.4378 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.2115 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 109.2115 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.0109 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.6654 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 109.2375 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.2375 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.2375 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.2375 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 105.937 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.2738 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 109.2115 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.2115 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.4378 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.4378 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.0109 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.4793 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.175 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 111.175 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.6715 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.6715 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.4779 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,13) -57.8833 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 57.8833 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -59.8501 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,13) 62.2666 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) 178.0332 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 59.8501 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,13) -178.0332 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,14) -62.2666 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -57.7274 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.7274 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 57.7572 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) -179.9702 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -64.5154 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -57.7572 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,11) 64.5154 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,12) 179.9702 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -57.7572 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 57.7572 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) 57.7274 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 179.9702 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -64.5154 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) -57.7274 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,9) 64.5154 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,10) -179.9702 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -59.8501 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 59.8501 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 57.8833 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 178.0332 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -62.2666 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -57.8833 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 62.2666 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -178.0332 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038104 -0.000000 -0.029205 2 6 0 0.007492 -0.000000 1.502140 3 6 0 1.433988 -0.000000 2.066017 4 6 0 1.490118 0.000000 3.598890 5 6 0 2.918686 0.000000 4.152326 6 1 0 2.924474 0.000000 5.248428 7 1 0 3.473815 -0.884594 3.816366 8 1 0 3.473815 0.884594 3.816366 9 1 0 0.949848 0.878091 3.980684 10 1 0 0.949848 -0.878091 3.980684 11 1 0 1.975159 -0.878554 1.683352 12 1 0 1.975159 0.878554 1.683352 13 1 0 -0.532557 0.878091 1.884247 14 1 0 -0.532557 -0.878091 1.884247 15 1 0 -1.069589 -0.000000 -0.400030 16 1 0 0.463685 0.884594 -0.440599 17 1 0 0.463685 -0.884594 -0.440599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532024 0.000000 3 C 2.560666 1.533900 0.000000 4 C 3.936818 2.567984 1.533900 0.000000 5 C 5.121310 3.936818 2.560666 1.532024 0.000000 6 H 6.052295 4.747995 3.514155 2.185944 1.096117 7 H 5.282471 4.260698 2.829686 2.182855 1.097062 8 H 5.282471 4.260698 2.829686 2.182855 1.097062 9 H 4.222121 2.793253 2.161339 1.099410 2.162597 10 H 4.222121 2.793253 2.161339 1.099410 2.162597 11 H 2.785307 2.162500 1.100525 2.162500 2.785307 12 H 2.785307 2.162500 1.100525 2.162500 2.785307 13 H 2.162597 1.099410 2.161339 2.793253 4.222121 14 H 2.162597 1.099410 2.161339 2.793253 4.222121 15 H 1.096117 2.185944 3.514155 4.747995 6.052295 16 H 1.097062 2.182855 2.829686 4.260698 5.282471 17 H 1.097062 2.182855 2.829686 4.260698 5.282471 6 7 8 9 10 6 H 0.000000 7 H 1.770616 0.000000 8 H 1.770616 1.769188 0.000000 9 H 2.505467 3.082932 2.529318 0.000000 10 H 2.505467 2.529318 3.082932 1.756182 0.000000 11 H 3.792469 2.606867 3.147128 3.068355 2.515750 12 H 3.792469 3.147128 2.606867 2.515750 3.068355 13 H 4.903042 4.784471 4.447937 2.567601 3.110748 14 H 4.903042 4.447937 4.784471 3.110748 2.567601 15 H 6.917920 6.261232 6.261232 4.903042 4.903042 16 H 6.261232 5.505694 5.213697 4.447937 4.784471 17 H 6.261232 5.213697 5.505694 4.784471 4.447937 11 12 13 14 15 11 H 0.000000 12 H 1.757108 0.000000 13 H 3.068355 2.515750 0.000000 14 H 2.515750 3.068355 1.756182 0.000000 15 H 3.792469 3.792469 2.505467 2.505467 0.000000 16 H 3.147128 2.606867 2.529318 3.082932 1.770616 17 H 2.606867 3.147128 3.082932 2.529318 1.770616 16 17 16 H 0.000000 17 H 1.769188 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 2.560655 0.323810 2 6 0 -0.000000 1.283992 -0.523084 3 6 0 -0.000000 -0.000000 0.316090 4 6 0 -0.000000 -1.283992 -0.523084 5 6 0 -0.000000 -2.560655 0.323810 6 1 0 0.000000 -3.458960 -0.304299 7 1 0 0.884594 -2.606849 0.971037 8 1 0 -0.884594 -2.606849 0.971037 9 1 0 -0.878091 -1.283800 -1.184642 10 1 0 0.878091 -1.283800 -1.184642 11 1 0 0.878554 -0.000000 0.978886 12 1 0 -0.878554 0.000000 0.978886 13 1 0 -0.878091 1.283800 -1.184642 14 1 0 0.878091 1.283800 -1.184642 15 1 0 0.000000 3.458960 -0.304299 16 1 0 -0.884594 2.606849 0.971037 17 1 0 0.884594 2.606849 0.971037 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0309294 1.9222635 1.8248338 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1743534513 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 3.89D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/726597/Gau-27832.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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=23340829. 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) = -197.771763623 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=23316929. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 6.82D-15 4.17D-09 XBig12= 3.14D+01 2.47D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.82D-15 4.17D-09 XBig12= 1.20D+00 2.64D-01. 24 vectors produced by pass 2 Test12= 6.82D-15 4.17D-09 XBig12= 9.63D-03 1.78D-02. 24 vectors produced by pass 3 Test12= 6.82D-15 4.17D-09 XBig12= 6.44D-05 1.36D-03. 24 vectors produced by pass 4 Test12= 6.82D-15 4.17D-09 XBig12= 1.51D-07 5.40D-05. 19 vectors produced by pass 5 Test12= 6.82D-15 4.17D-09 XBig12= 1.49D-10 1.56D-06. 3 vectors produced by pass 6 Test12= 6.82D-15 4.17D-09 XBig12= 1.19D-13 5.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 142 with 24 vectors. Isotropic polarizability for W= 0.000000 54.83 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) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17594 -10.17593 -10.17354 -10.16997 -10.16997 Alpha occ. eigenvalues -- -0.79445 -0.74439 -0.67045 -0.59444 -0.56992 Alpha occ. eigenvalues -- -0.46921 -0.43142 -0.42658 -0.39736 -0.38995 Alpha occ. eigenvalues -- -0.37280 -0.34857 -0.33156 -0.32166 -0.31733 Alpha occ. eigenvalues -- -0.31081 Alpha virt. eigenvalues -- 0.09363 0.11117 0.12806 0.13575 0.15343 Alpha virt. eigenvalues -- 0.17481 0.17495 0.17882 0.19741 0.19908 Alpha virt. eigenvalues -- 0.19954 0.20547 0.22741 0.25603 0.27599 Alpha virt. eigenvalues -- 0.27621 0.49239 0.51470 0.51707 0.55156 Alpha virt. eigenvalues -- 0.55870 0.59265 0.60123 0.65243 0.65731 Alpha virt. eigenvalues -- 0.68602 0.72001 0.76352 0.78349 0.81331 Alpha virt. eigenvalues -- 0.85381 0.88297 0.89423 0.89928 0.91122 Alpha virt. eigenvalues -- 0.93040 0.93622 0.94618 0.95459 0.96364 Alpha virt. eigenvalues -- 0.97901 0.99160 1.01311 1.09407 1.32587 Alpha virt. eigenvalues -- 1.41761 1.42701 1.46048 1.49394 1.56469 Alpha virt. eigenvalues -- 1.70098 1.79635 1.81240 1.89999 1.91290 Alpha virt. eigenvalues -- 1.94175 1.97336 1.99355 2.00166 2.00977 Alpha virt. eigenvalues -- 2.09062 2.21274 2.22841 2.28224 2.31114 Alpha virt. eigenvalues -- 2.32584 2.39801 2.42649 2.42677 2.57541 Alpha virt. eigenvalues -- 2.58024 2.73685 2.78692 4.12085 4.21076 Alpha virt. eigenvalues -- 4.31745 4.41229 4.54000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065152 0.371638 -0.042176 0.003663 -0.000135 0.000001 2 C 0.371638 4.949457 0.389356 -0.035916 0.003663 -0.000133 3 C -0.042176 0.389356 4.970252 0.389356 -0.042176 0.004108 4 C 0.003663 -0.035916 0.389356 4.949457 0.371638 -0.027218 5 C -0.000135 0.003663 -0.042176 0.371638 5.065152 0.371397 6 H 0.000001 -0.000133 0.004108 -0.027218 0.371397 0.579244 7 H 0.000001 0.000029 -0.004529 -0.034756 0.377495 -0.031421 8 H 0.000001 0.000029 -0.004529 -0.034756 0.377495 -0.031421 9 H 0.000026 -0.003609 -0.040328 0.376531 -0.038655 -0.002712 10 H 0.000026 -0.003609 -0.040328 0.376531 -0.038655 -0.002712 11 H -0.002944 -0.040386 0.372599 -0.040386 -0.002944 -0.000030 12 H -0.002944 -0.040386 0.372599 -0.040386 -0.002944 -0.000030 13 H -0.038655 0.376531 -0.040328 -0.003609 0.000026 0.000002 14 H -0.038655 0.376531 -0.040328 -0.003609 0.000026 0.000002 15 H 0.371397 -0.027218 0.004108 -0.000133 0.000001 -0.000000 16 H 0.377495 -0.034756 -0.004529 0.000029 0.000001 0.000000 17 H 0.377495 -0.034756 -0.004529 0.000029 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000001 0.000001 0.000026 0.000026 -0.002944 -0.002944 2 C 0.000029 0.000029 -0.003609 -0.003609 -0.040386 -0.040386 3 C -0.004529 -0.004529 -0.040328 -0.040328 0.372599 0.372599 4 C -0.034756 -0.034756 0.376531 0.376531 -0.040386 -0.040386 5 C 0.377495 0.377495 -0.038655 -0.038655 -0.002944 -0.002944 6 H -0.031421 -0.031421 -0.002712 -0.002712 -0.000030 -0.000030 7 H 0.579979 -0.032932 0.005278 -0.004517 0.004880 -0.000396 8 H -0.032932 0.579979 -0.004517 0.005278 -0.000396 0.004880 9 H 0.005278 -0.004517 0.613471 -0.040258 0.006008 -0.005514 10 H -0.004517 0.005278 -0.040258 0.613471 -0.005514 0.006008 11 H 0.004880 -0.000396 0.006008 -0.005514 0.619890 -0.041182 12 H -0.000396 0.004880 -0.005514 0.006008 -0.041182 0.619890 13 H 0.000007 0.000002 0.005237 -0.000474 0.006008 -0.005514 14 H 0.000002 0.000007 -0.000474 0.005237 -0.005514 0.006008 15 H 0.000000 0.000000 0.000002 0.000002 -0.000030 -0.000030 16 H 0.000000 -0.000001 0.000002 0.000007 -0.000396 0.004880 17 H -0.000001 0.000000 0.000007 0.000002 0.004880 -0.000396 13 14 15 16 17 1 C -0.038655 -0.038655 0.371397 0.377495 0.377495 2 C 0.376531 0.376531 -0.027218 -0.034756 -0.034756 3 C -0.040328 -0.040328 0.004108 -0.004529 -0.004529 4 C -0.003609 -0.003609 -0.000133 0.000029 0.000029 5 C 0.000026 0.000026 0.000001 0.000001 0.000001 6 H 0.000002 0.000002 -0.000000 0.000000 0.000000 7 H 0.000007 0.000002 0.000000 0.000000 -0.000001 8 H 0.000002 0.000007 0.000000 -0.000001 0.000000 9 H 0.005237 -0.000474 0.000002 0.000002 0.000007 10 H -0.000474 0.005237 0.000002 0.000007 0.000002 11 H 0.006008 -0.005514 -0.000030 -0.000396 0.004880 12 H -0.005514 0.006008 -0.000030 0.004880 -0.000396 13 H 0.613471 -0.040258 -0.002712 -0.004517 0.005278 14 H -0.040258 0.613471 -0.002712 0.005278 -0.004517 15 H -0.002712 -0.002712 0.579244 -0.031421 -0.031421 16 H -0.004517 0.005278 -0.031421 0.579979 -0.032932 17 H 0.005278 -0.004517 -0.031421 -0.032932 0.579979 Mulliken charges: 1 1 C -0.441384 2 C -0.246466 3 C -0.238598 4 C -0.246466 5 C -0.441384 6 H 0.140923 7 H 0.140882 8 H 0.140882 9 H 0.129504 10 H 0.129504 11 H 0.125454 12 H 0.125454 13 H 0.129504 14 H 0.129504 15 H 0.140923 16 H 0.140882 17 H 0.140882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018698 2 C 0.012542 3 C 0.012311 4 C 0.012542 5 C -0.018698 APT charges: 1 1 C 0.090825 2 C 0.139074 3 C 0.106453 4 C 0.139074 5 C 0.090825 6 H -0.043907 7 H -0.031573 8 H -0.031573 9 H -0.059494 10 H -0.059494 11 H -0.057084 12 H -0.057084 13 H -0.059494 14 H -0.059494 15 H -0.043907 16 H -0.031573 17 H -0.031573 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016228 2 C 0.020085 3 C -0.007715 4 C 0.020085 5 C -0.016228 Electronic spatial extent (au): = 722.7046 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0546 Tot= 0.0546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2583 YY= -35.5178 ZZ= -35.0346 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6786 YY= -0.5809 ZZ= -0.0977 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1294 XYY= 0.0000 XXY= -0.0000 XXZ= 0.4623 XZZ= 0.0000 YZZ= -0.0000 YYZ= -2.0664 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.1301 YYYY= -820.6156 ZZZZ= -118.9332 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.2645 XXZZ= -28.6135 YYZZ= -155.1323 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.841743534513D+02 E-N=-8.244894589224D+02 KE= 1.957121400263D+02 Symmetry A1 KE= 1.098277646419D+02 Symmetry A2 KE= 4.001651832487D+00 Symmetry B1 KE= 5.792783611615D+00 Symmetry B2 KE= 7.608993994023D+01 Exact polarizability: 49.720 0.000 63.769 0.000 0.000 51.001 Approx polarizability: 71.749 -0.000 70.195 0.000 0.000 70.277 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 --- -7.7103 -5.6995 -2.1547 -0.0010 -0.0008 -0.0007 Low frequencies --- 108.8734 112.5014 177.9032 Diagonal vibrational polarizability: 0.9217350 0.5038304 0.6654024 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A1 Frequencies -- 108.8732 112.5012 177.9032 Red. masses -- 1.5311 2.3012 2.5301 Frc consts -- 0.0107 0.0172 0.0472 IR Inten -- 0.0000 0.0044 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.00 -0.16 0.00 -0.00 0.00 0.10 -0.16 2 6 0.14 -0.00 0.00 0.04 -0.00 0.00 -0.00 -0.06 0.09 3 6 0.00 -0.00 0.00 0.26 -0.00 -0.00 -0.00 0.00 0.20 4 6 -0.14 0.00 0.00 0.04 -0.00 -0.00 0.00 0.06 0.09 5 6 0.07 -0.00 -0.00 -0.16 0.00 0.00 -0.00 -0.10 -0.16 6 1 -0.12 0.00 -0.00 -0.33 -0.00 0.00 -0.00 0.04 -0.37 7 1 0.25 -0.02 -0.25 -0.15 -0.16 -0.02 0.00 -0.25 -0.18 8 1 0.25 0.02 0.25 -0.15 0.16 0.02 -0.00 -0.25 -0.18 9 1 -0.27 -0.02 0.18 0.02 0.14 0.03 0.00 0.16 0.09 10 1 -0.27 0.02 -0.18 0.02 -0.14 -0.03 -0.00 0.16 0.09 11 1 0.00 -0.09 -0.00 0.40 0.00 -0.19 0.01 0.00 0.19 12 1 0.00 0.09 0.00 0.40 -0.00 0.19 -0.01 -0.00 0.19 13 1 0.27 -0.02 -0.18 0.02 -0.14 0.03 0.00 -0.16 0.09 14 1 0.27 0.02 0.18 0.02 0.14 -0.03 -0.00 -0.16 0.09 15 1 0.12 -0.00 -0.00 -0.33 -0.00 -0.00 -0.00 -0.04 -0.37 16 1 -0.25 0.02 -0.25 -0.15 -0.16 0.02 -0.00 0.25 -0.18 17 1 -0.25 -0.02 0.25 -0.15 0.16 -0.02 0.00 0.25 -0.18 4 5 6 B1 A2 B2 Frequencies -- 246.3311 253.3999 396.3330 Red. masses -- 1.0785 1.1530 2.3445 Frc consts -- 0.0386 0.0436 0.2170 IR Inten -- 0.0020 0.0000 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.11 -0.03 2 6 -0.04 -0.00 0.00 0.08 0.00 -0.00 -0.00 -0.05 0.18 3 6 0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.15 -0.00 4 6 -0.04 0.00 0.00 -0.08 -0.00 0.00 -0.00 -0.05 -0.18 5 6 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.11 0.03 6 1 0.40 -0.00 -0.00 0.42 -0.00 -0.00 0.00 -0.07 0.29 7 1 -0.17 0.21 0.26 -0.14 0.24 0.24 -0.01 0.31 0.05 8 1 -0.17 -0.21 -0.26 -0.14 -0.24 -0.24 0.01 0.31 0.05 9 1 -0.08 0.01 0.06 -0.13 -0.01 0.07 -0.01 -0.06 -0.16 10 1 -0.08 -0.01 -0.06 -0.13 0.01 -0.07 0.01 -0.06 -0.16 11 1 0.16 0.00 -0.13 0.00 -0.06 -0.00 -0.00 -0.31 -0.00 12 1 0.16 0.00 0.13 0.00 0.06 0.00 -0.00 -0.31 -0.00 13 1 -0.08 -0.01 0.06 0.13 -0.01 -0.07 0.01 -0.06 0.16 14 1 -0.08 0.01 -0.06 0.13 0.01 0.07 -0.01 -0.06 0.16 15 1 0.40 -0.00 -0.00 -0.42 0.00 -0.00 -0.00 -0.07 -0.29 16 1 -0.17 0.21 -0.26 0.14 -0.24 0.24 -0.01 0.31 -0.05 17 1 -0.17 -0.21 0.26 0.14 0.24 -0.24 0.01 0.31 -0.05 7 8 9 A1 B1 A2 Frequencies -- 397.4492 739.4461 772.3124 Red. masses -- 3.3537 1.0649 1.1121 Frc consts -- 0.3121 0.3431 0.3908 IR Inten -- 0.0028 3.9888 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.25 0.05 0.00 0.00 0.00 -0.02 0.00 -0.00 2 6 0.00 0.19 0.02 0.04 -0.00 0.00 -0.07 0.00 -0.00 3 6 -0.00 0.00 -0.12 0.05 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.19 0.02 0.04 -0.00 -0.00 0.07 -0.00 -0.00 5 6 0.00 -0.25 0.05 0.00 0.00 -0.00 0.02 -0.00 0.00 6 1 -0.00 -0.20 -0.03 -0.04 0.00 0.00 -0.11 -0.00 0.00 7 1 0.00 -0.31 0.04 -0.07 -0.08 0.09 -0.11 -0.19 0.16 8 1 -0.00 -0.31 0.04 -0.07 0.08 -0.09 -0.11 0.19 -0.16 9 1 0.00 -0.28 0.01 -0.19 0.05 0.30 -0.19 -0.04 0.34 10 1 -0.00 -0.28 0.01 -0.19 -0.05 -0.30 -0.19 0.04 -0.34 11 1 -0.01 0.00 -0.11 -0.24 0.00 0.38 0.00 0.17 0.00 12 1 0.01 0.00 -0.11 -0.24 0.00 -0.38 -0.00 -0.17 0.00 13 1 0.00 0.28 0.01 -0.19 -0.05 0.30 0.19 -0.04 -0.34 14 1 -0.00 0.28 0.01 -0.19 0.05 -0.30 0.19 0.04 0.34 15 1 0.00 0.20 -0.03 -0.04 0.00 -0.00 0.11 0.00 0.00 16 1 -0.00 0.31 0.04 -0.07 -0.08 -0.09 0.11 0.19 0.16 17 1 0.00 0.31 0.04 -0.07 0.08 0.09 0.11 -0.19 -0.16 10 11 12 B1 A1 B2 Frequencies -- 874.6698 881.4374 933.9785 Red. masses -- 1.1551 1.7552 2.1877 Frc consts -- 0.5207 0.8034 1.1244 IR Inten -- 1.3860 1.0531 2.0703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.00 0.00 0.08 -0.03 -0.00 -0.15 -0.02 2 6 -0.03 0.00 -0.00 0.00 0.04 -0.10 -0.00 0.04 0.11 3 6 0.09 -0.00 0.00 -0.00 -0.00 0.18 0.00 0.18 0.00 4 6 -0.03 -0.00 -0.00 -0.00 -0.04 -0.10 -0.00 0.04 -0.11 5 6 -0.04 0.00 -0.00 0.00 -0.08 -0.03 -0.00 -0.15 0.02 6 1 0.16 -0.00 0.00 -0.00 -0.37 0.39 0.00 -0.39 0.36 7 1 0.11 0.25 -0.19 -0.03 0.22 0.03 -0.03 0.08 0.08 8 1 0.11 -0.25 0.19 0.03 0.22 0.03 0.03 0.08 0.08 9 1 0.05 0.24 -0.10 -0.01 0.12 -0.09 0.00 0.14 -0.12 10 1 0.05 -0.24 0.10 0.01 0.12 -0.09 -0.00 0.14 -0.12 11 1 -0.13 -0.00 0.29 0.01 -0.00 0.16 -0.00 0.26 0.00 12 1 -0.13 -0.00 -0.29 -0.01 0.00 0.16 -0.00 0.26 -0.00 13 1 0.05 -0.24 -0.10 -0.01 -0.12 -0.09 -0.00 0.14 0.12 14 1 0.05 0.24 0.10 0.01 -0.12 -0.09 0.00 0.14 0.12 15 1 0.16 0.00 0.00 -0.00 0.37 0.39 0.00 -0.39 -0.36 16 1 0.11 0.25 0.19 0.03 -0.22 0.03 -0.03 0.08 -0.08 17 1 0.11 -0.25 -0.19 -0.03 -0.22 0.03 0.03 0.08 -0.08 13 14 15 A2 B2 A1 Frequencies -- 1003.6492 1049.3154 1052.6558 Red. masses -- 1.1202 1.9042 2.9590 Frc consts -- 0.6648 1.2353 1.9318 IR Inten -- 0.0000 1.5778 0.4324 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.00 0.04 0.13 0.00 -0.13 -0.12 2 6 -0.05 -0.00 0.00 0.00 -0.11 -0.10 -0.00 0.22 0.06 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.12 4 6 0.05 0.00 0.00 0.00 -0.11 0.10 0.00 -0.22 0.06 5 6 -0.05 -0.00 0.00 -0.00 0.04 -0.13 -0.00 0.13 -0.12 6 1 0.13 -0.00 0.00 -0.00 -0.21 0.22 0.00 0.11 -0.08 7 1 0.08 0.20 -0.16 -0.03 0.35 -0.06 0.00 0.21 -0.12 8 1 0.08 -0.20 0.16 0.03 0.35 -0.06 -0.00 0.21 -0.12 9 1 -0.04 0.29 0.12 0.01 0.02 0.09 -0.00 -0.35 0.07 10 1 -0.04 -0.29 -0.12 -0.01 0.02 0.09 0.00 -0.35 0.07 11 1 -0.00 0.36 -0.00 0.00 0.29 -0.00 -0.01 0.00 0.14 12 1 0.00 -0.36 -0.00 0.00 0.29 -0.00 0.01 0.00 0.14 13 1 0.04 0.29 -0.12 -0.01 0.02 -0.09 -0.00 0.35 0.07 14 1 0.04 -0.29 0.12 0.01 0.02 -0.09 0.00 0.35 0.07 15 1 -0.13 0.00 0.00 -0.00 -0.21 -0.22 -0.00 -0.11 -0.08 16 1 -0.08 -0.20 -0.16 -0.03 0.35 0.06 -0.00 -0.21 -0.12 17 1 -0.08 0.20 0.16 0.03 0.35 0.06 0.00 -0.21 -0.12 16 17 18 B2 A1 B1 Frequencies -- 1082.8094 1173.5723 1223.3752 Red. masses -- 1.9502 2.2567 1.8140 Frc consts -- 1.3472 1.8313 1.5995 IR Inten -- 1.0168 1.0336 0.0951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 0.00 0.00 -0.04 0.10 -0.09 0.00 -0.00 2 6 -0.00 -0.12 0.08 0.00 0.02 -0.16 0.14 -0.00 0.00 3 6 0.00 0.20 -0.00 -0.00 0.00 0.19 -0.14 -0.00 -0.00 4 6 -0.00 -0.12 -0.08 0.00 -0.02 -0.16 0.14 -0.00 0.00 5 6 -0.00 0.06 -0.00 -0.00 0.04 0.10 -0.09 -0.00 -0.00 6 1 0.00 0.17 -0.17 0.00 0.27 -0.25 0.17 -0.00 0.00 7 1 0.02 -0.08 -0.05 0.05 -0.31 0.00 0.08 0.20 -0.20 8 1 -0.02 -0.08 -0.05 -0.05 -0.31 0.00 0.08 -0.20 0.20 9 1 0.00 -0.39 -0.08 -0.01 -0.14 -0.15 -0.08 0.01 0.28 10 1 -0.00 -0.39 -0.08 0.01 -0.14 -0.15 -0.08 -0.01 -0.28 11 1 -0.00 0.26 0.00 0.01 0.00 0.17 0.08 0.00 -0.28 12 1 -0.00 0.26 -0.00 -0.01 -0.00 0.17 0.08 0.00 0.28 13 1 -0.00 -0.39 0.08 -0.01 0.14 -0.15 -0.08 -0.01 0.28 14 1 0.00 -0.39 0.08 0.01 0.14 -0.15 -0.08 0.01 -0.28 15 1 -0.00 0.17 0.17 -0.00 -0.27 -0.25 0.17 0.00 0.00 16 1 0.02 -0.08 0.05 -0.05 0.31 0.00 0.08 0.20 0.20 17 1 -0.02 -0.08 0.05 0.05 0.31 0.00 0.08 -0.20 -0.20 19 20 21 A2 B2 B1 Frequencies -- 1283.0732 1308.0548 1341.0597 Red. masses -- 1.3253 1.3175 1.1531 Frc consts -- 1.2855 1.3282 1.2219 IR Inten -- 0.0000 6.2794 0.5800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.00 -0.00 0.00 0.02 -0.05 0.05 -0.00 0.00 2 6 0.09 -0.00 0.00 -0.00 -0.07 0.05 0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.09 0.00 -0.09 0.00 0.00 4 6 -0.09 0.00 0.00 -0.00 -0.07 -0.05 0.00 0.00 0.00 5 6 0.08 0.00 -0.00 0.00 0.02 0.05 0.05 -0.00 -0.00 6 1 -0.15 -0.00 0.00 -0.00 0.14 -0.13 -0.07 -0.00 0.00 7 1 -0.06 -0.16 0.17 0.05 -0.08 -0.03 -0.03 -0.09 0.10 8 1 -0.06 0.16 -0.17 -0.05 -0.08 -0.03 -0.03 0.09 -0.10 9 1 0.04 0.30 -0.16 -0.01 0.31 -0.03 -0.01 0.46 0.01 10 1 0.04 -0.30 0.16 0.01 0.31 -0.03 -0.01 -0.46 -0.01 11 1 0.00 0.33 -0.00 -0.00 0.49 -0.00 0.03 -0.00 -0.16 12 1 -0.00 -0.33 -0.00 -0.00 0.49 0.00 0.03 -0.00 0.16 13 1 -0.04 0.30 0.16 0.01 0.31 0.03 -0.01 -0.46 0.01 14 1 -0.04 -0.30 -0.16 -0.01 0.31 0.03 -0.01 0.46 -0.01 15 1 0.15 -0.00 0.00 -0.00 0.14 0.13 -0.07 -0.00 -0.00 16 1 0.06 0.16 0.17 0.05 -0.08 0.03 -0.03 -0.09 -0.10 17 1 0.06 -0.16 -0.17 -0.05 -0.08 0.03 -0.03 0.09 0.10 22 23 24 A2 A1 B2 Frequencies -- 1346.8400 1388.7349 1424.5294 Red. masses -- 1.0485 1.4157 1.6275 Frc consts -- 1.1205 1.6087 1.9458 IR Inten -- 0.0000 0.1395 2.0887 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 -0.00 -0.01 0.04 0.00 0.03 -0.01 2 6 0.04 -0.00 0.00 0.00 0.13 -0.00 -0.00 -0.12 -0.01 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 0.16 0.00 4 6 -0.04 0.00 0.00 -0.00 -0.13 -0.00 0.00 -0.12 0.01 5 6 -0.02 0.00 -0.00 0.00 0.01 0.04 0.00 0.03 0.01 6 1 -0.01 -0.00 0.00 -0.00 0.14 -0.14 0.00 0.02 0.02 7 1 0.00 0.05 -0.03 0.08 0.01 -0.08 0.03 -0.08 -0.04 8 1 0.00 -0.05 0.03 -0.08 0.01 -0.08 -0.03 -0.08 -0.04 9 1 0.01 -0.32 -0.07 0.00 0.46 -0.01 0.01 0.34 0.00 10 1 0.01 0.32 0.07 -0.00 0.46 -0.01 -0.01 0.34 0.00 11 1 0.00 0.52 -0.00 -0.02 0.00 0.00 0.00 -0.48 -0.00 12 1 -0.00 -0.52 -0.00 0.02 -0.00 0.00 -0.00 -0.48 0.00 13 1 -0.01 -0.32 0.07 0.00 -0.46 -0.01 -0.01 0.34 -0.00 14 1 -0.01 0.32 -0.07 -0.00 -0.46 -0.01 0.01 0.34 -0.00 15 1 0.01 0.00 0.00 0.00 -0.14 -0.14 0.00 0.02 -0.02 16 1 -0.00 -0.05 -0.03 -0.08 -0.01 -0.08 0.03 -0.08 0.04 17 1 -0.00 0.05 0.03 0.08 -0.01 -0.08 -0.03 -0.08 0.04 25 26 27 B2 A1 A1 Frequencies -- 1439.7827 1442.6645 1515.1214 Red. masses -- 1.2293 1.2595 1.0712 Frc consts -- 1.5014 1.5445 1.4488 IR Inten -- 0.2954 1.9580 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.05 0.00 0.09 0.05 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 0.03 3 6 0.00 0.02 0.00 0.00 0.00 0.01 -0.00 0.00 -0.06 4 6 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.03 5 6 0.00 -0.08 0.05 -0.00 -0.09 0.05 0.00 0.00 -0.00 6 1 -0.00 0.21 -0.34 -0.00 0.20 -0.34 -0.00 0.01 -0.01 7 1 0.14 0.36 -0.12 0.13 0.36 -0.11 -0.04 -0.01 0.05 8 1 -0.14 0.36 -0.12 -0.13 0.36 -0.11 0.04 -0.01 0.05 9 1 0.01 0.01 -0.01 0.00 -0.09 -0.02 0.20 -0.00 -0.25 10 1 -0.01 0.01 -0.01 -0.00 -0.09 -0.02 -0.20 -0.00 -0.25 11 1 -0.00 -0.08 0.00 -0.01 0.00 0.03 -0.34 -0.00 0.42 12 1 -0.00 -0.08 -0.00 0.01 -0.00 0.03 0.34 0.00 0.42 13 1 -0.01 0.01 0.01 0.00 0.09 -0.02 0.20 0.00 -0.25 14 1 0.01 0.01 0.01 -0.00 0.09 -0.02 -0.20 0.00 -0.25 15 1 -0.00 0.21 0.34 0.00 -0.20 -0.34 0.00 -0.01 -0.01 16 1 0.14 0.36 0.12 -0.13 -0.36 -0.11 0.04 0.01 0.05 17 1 -0.14 0.36 0.12 0.13 -0.36 -0.11 -0.04 0.01 0.05 28 29 30 B2 A1 B1 Frequencies -- 1517.2844 1527.1537 1529.5439 Red. masses -- 1.0629 1.0579 1.0401 Frc consts -- 1.4417 1.4536 1.4337 IR Inten -- 0.7406 0.3077 11.5830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.00 -0.00 2 6 -0.00 0.01 0.05 0.00 0.02 0.02 -0.01 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 -0.00 0.00 4 6 -0.00 0.01 -0.05 -0.00 -0.02 0.02 -0.01 0.00 0.00 5 6 -0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.04 0.00 0.00 6 1 0.00 -0.07 0.11 0.00 0.12 -0.19 0.50 -0.00 0.00 7 1 0.14 -0.03 -0.18 -0.22 0.07 0.29 0.04 -0.33 -0.10 8 1 -0.14 -0.03 -0.18 0.22 0.07 0.29 0.04 0.33 0.10 9 1 -0.27 -0.02 0.34 0.12 0.03 -0.16 -0.00 0.02 -0.02 10 1 0.27 -0.02 0.34 -0.12 0.03 -0.16 -0.00 -0.02 0.02 11 1 -0.00 -0.00 0.00 0.20 0.00 -0.23 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 -0.20 -0.00 -0.23 -0.00 0.00 -0.00 13 1 0.27 -0.02 -0.34 0.12 -0.03 -0.16 -0.00 -0.02 -0.02 14 1 -0.27 -0.02 -0.34 -0.12 -0.03 -0.16 -0.00 0.02 0.02 15 1 0.00 -0.07 -0.11 -0.00 -0.12 -0.19 0.50 -0.00 -0.00 16 1 0.14 -0.03 0.18 0.22 -0.07 0.29 0.04 -0.33 0.10 17 1 -0.14 -0.03 0.18 -0.22 -0.07 0.29 0.04 0.33 -0.10 31 32 33 A2 B2 A1 Frequencies -- 1530.3417 1537.0009 1544.0760 Red. masses -- 1.0420 1.0723 1.0883 Frc consts -- 1.4378 1.4926 1.5288 IR Inten -- 0.0000 1.1686 3.9972 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 -0.00 -0.02 0.03 0.00 0.01 -0.02 2 6 0.02 -0.00 0.00 -0.00 -0.02 0.04 0.00 0.01 -0.05 3 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.04 4 6 -0.02 0.00 0.00 -0.00 -0.02 -0.04 -0.00 -0.01 -0.05 5 6 -0.04 0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.01 -0.02 6 1 0.50 -0.00 0.00 0.00 0.12 -0.21 0.00 0.08 -0.14 7 1 0.04 -0.33 -0.10 -0.24 0.07 0.32 -0.17 0.04 0.22 8 1 0.04 0.33 0.10 0.24 0.07 0.32 0.17 0.04 0.22 9 1 0.00 0.01 -0.02 -0.16 0.04 0.18 -0.21 0.02 0.25 10 1 0.00 -0.01 0.02 0.16 0.04 0.18 0.21 0.02 0.25 11 1 -0.00 0.04 0.00 0.00 -0.01 -0.00 -0.21 0.00 0.25 12 1 0.00 -0.04 0.00 0.00 -0.01 0.00 0.21 -0.00 0.25 13 1 -0.00 0.01 0.02 0.16 0.04 -0.18 -0.21 -0.02 0.25 14 1 -0.00 -0.01 -0.02 -0.16 0.04 -0.18 0.21 -0.02 0.25 15 1 -0.50 0.00 0.00 0.00 0.12 0.21 -0.00 -0.08 -0.14 16 1 -0.04 0.33 -0.10 -0.24 0.07 -0.32 0.17 -0.04 0.22 17 1 -0.04 -0.33 0.10 0.24 0.07 -0.32 -0.17 -0.04 0.22 34 35 36 A1 B2 A1 Frequencies -- 3010.7900 3020.9204 3028.7980 Red. masses -- 1.0583 1.0595 1.0604 Frc consts -- 5.6520 5.6966 5.7312 IR Inten -- 6.7448 0.0665 81.4082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 2 6 0.00 -0.00 0.01 -0.00 0.00 0.05 0.00 -0.00 -0.05 3 6 -0.00 -0.00 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.02 4 6 -0.00 0.00 0.01 -0.00 0.00 -0.05 -0.00 0.00 -0.05 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 1 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.02 7 1 -0.04 -0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.00 -0.04 8 1 0.04 -0.00 -0.03 0.03 0.00 -0.02 0.06 0.00 -0.04 9 1 -0.12 -0.00 -0.09 0.41 -0.00 0.29 0.38 0.00 0.27 10 1 0.12 -0.00 -0.09 -0.41 -0.00 0.29 -0.38 0.00 0.27 11 1 0.54 0.00 0.39 -0.00 -0.00 -0.00 0.17 -0.00 0.12 12 1 -0.54 -0.00 0.39 -0.00 -0.00 0.00 -0.17 0.00 0.12 13 1 -0.12 0.00 -0.09 -0.41 -0.00 -0.29 0.38 -0.00 0.27 14 1 0.12 0.00 -0.09 0.41 -0.00 -0.29 -0.38 -0.00 0.27 15 1 -0.00 -0.04 0.03 0.00 -0.03 0.02 -0.00 0.02 -0.02 16 1 0.04 0.00 -0.03 -0.03 0.00 0.02 0.06 -0.00 -0.04 17 1 -0.04 0.00 -0.03 0.03 0.00 0.02 -0.06 -0.00 -0.04 37 38 39 B1 B2 A1 Frequencies -- 3033.1348 3040.0398 3041.2270 Red. masses -- 1.1005 1.0355 1.0360 Frc consts -- 5.9652 5.6385 5.6455 IR Inten -- 0.2739 44.9921 31.1022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.03 -0.02 2 6 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 4 6 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 6 1 -0.00 0.00 0.00 -0.00 -0.30 -0.22 0.00 -0.30 -0.22 7 1 0.03 -0.00 0.02 0.35 -0.01 0.25 0.34 -0.01 0.24 8 1 0.03 0.00 -0.02 -0.35 -0.01 0.25 -0.34 -0.01 0.24 9 1 -0.23 0.00 -0.18 0.01 0.00 0.01 0.02 0.00 0.02 10 1 -0.23 -0.00 0.18 -0.01 0.00 0.01 -0.02 0.00 0.02 11 1 0.45 -0.00 0.35 0.00 0.00 0.00 0.07 0.00 0.05 12 1 0.45 -0.00 -0.35 0.00 0.00 -0.00 -0.07 -0.00 0.05 13 1 -0.23 -0.00 -0.18 -0.01 0.00 -0.01 0.02 -0.00 0.02 14 1 -0.23 0.00 0.18 0.01 0.00 -0.01 -0.02 -0.00 0.02 15 1 -0.00 0.00 -0.00 -0.00 -0.30 0.22 -0.00 0.30 -0.22 16 1 0.03 -0.00 -0.02 0.35 -0.01 -0.25 -0.34 0.01 0.24 17 1 0.03 0.00 0.02 -0.35 -0.01 -0.25 0.34 0.01 0.24 40 41 42 A2 B1 A2 Frequencies -- 3050.6025 3067.9148 3104.4875 Red. masses -- 1.1036 1.1053 1.1029 Frc consts -- 6.0509 6.1296 6.2630 IR Inten -- 0.0000 55.0848 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 -0.00 -0.00 0.06 -0.00 0.00 2 6 0.06 -0.00 0.00 -0.05 -0.00 0.00 0.02 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 4 6 -0.06 0.00 0.00 -0.05 -0.00 -0.00 -0.02 0.00 0.00 5 6 0.02 -0.00 0.00 0.02 -0.00 -0.00 -0.06 0.00 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 7 1 -0.10 0.00 -0.07 -0.13 0.00 -0.10 0.39 -0.02 0.29 8 1 -0.10 -0.00 0.07 -0.13 -0.00 0.10 0.39 0.02 -0.29 9 1 0.38 -0.00 0.29 0.30 0.00 0.23 0.09 -0.00 0.07 10 1 0.38 0.00 -0.29 0.30 -0.00 -0.23 0.09 0.00 -0.07 11 1 -0.00 0.00 -0.00 0.32 0.00 0.24 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.32 0.00 -0.24 0.00 -0.00 -0.00 13 1 -0.38 -0.00 -0.29 0.30 -0.00 0.23 -0.09 -0.00 -0.07 14 1 -0.38 0.00 0.29 0.30 0.00 -0.23 -0.09 0.00 0.07 15 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 16 1 0.10 -0.00 -0.07 -0.13 0.00 0.10 -0.39 0.02 0.29 17 1 0.10 0.00 0.07 -0.13 -0.00 -0.10 -0.39 -0.02 -0.29 43 44 45 B1 B2 A1 Frequencies -- 3106.1297 3109.4718 3109.7741 Red. masses -- 1.1027 1.1021 1.1017 Frc consts -- 6.2683 6.2783 6.2773 IR Inten -- 130.6904 33.7836 55.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.00 0.00 -0.04 0.05 0.00 0.04 -0.05 2 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 5 6 -0.06 -0.00 -0.00 0.00 -0.04 -0.05 -0.00 -0.04 -0.05 6 1 -0.01 0.00 0.00 0.00 0.49 0.35 -0.00 0.49 0.35 7 1 0.37 -0.02 0.28 0.21 -0.02 0.14 0.21 -0.02 0.14 8 1 0.37 0.02 -0.28 -0.21 -0.02 0.14 -0.21 -0.02 0.14 9 1 0.12 -0.00 0.09 0.03 -0.00 0.02 0.04 0.00 0.03 10 1 0.12 0.00 -0.09 -0.03 -0.00 0.02 -0.04 0.00 0.03 11 1 0.08 0.00 0.06 -0.00 0.00 -0.00 0.01 0.00 0.01 12 1 0.08 0.00 -0.06 -0.00 0.00 0.00 -0.01 -0.00 0.01 13 1 0.12 0.00 0.09 -0.03 -0.00 -0.02 0.04 -0.00 0.03 14 1 0.12 -0.00 -0.09 0.03 -0.00 -0.02 -0.04 -0.00 0.03 15 1 -0.01 0.00 -0.00 0.00 0.49 -0.35 0.00 -0.49 0.35 16 1 0.37 -0.02 -0.28 0.21 -0.02 -0.14 -0.21 0.02 0.14 17 1 0.37 0.02 0.28 -0.21 -0.02 -0.14 0.21 0.02 0.14 ------------------- - 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 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 72.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 105.968451 938.862551 988.989377 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.81736 0.09225 0.08758 Rotational constants (GHZ): 17.03093 1.92226 1.82483 Zero-point vibrational energy 423948.0 (Joules/Mol) 101.32599 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 156.64 161.86 255.96 354.42 364.59 (Kelvin) 570.23 571.84 1063.90 1111.19 1258.45 1268.19 1343.79 1444.03 1509.73 1514.54 1557.92 1688.51 1760.16 1846.06 1882.00 1929.49 1937.80 1998.08 2049.58 2071.53 2075.67 2179.92 2183.03 2197.23 2200.67 2201.82 2211.40 2221.58 4331.86 4346.43 4357.76 4364.00 4373.94 4375.65 4389.14 4414.05 4466.67 4469.03 4473.84 4474.27 Zero-point correction= 0.161473 (Hartree/Particle) Thermal correction to Energy= 0.168535 Thermal correction to Enthalpy= 0.169479 Thermal correction to Gibbs Free Energy= 0.131808 Sum of electronic and zero-point Energies= -197.610290 Sum of electronic and thermal Energies= -197.603229 Sum of electronic and thermal Enthalpies= -197.602285 Sum of electronic and thermal Free Energies= -197.639956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.757 24.316 79.286 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 24.712 Vibrational 103.980 18.354 15.831 Vibration 1 0.606 1.942 3.289 Vibration 2 0.607 1.939 3.225 Vibration 3 0.628 1.870 2.350 Vibration 4 0.661 1.769 1.757 Vibration 5 0.665 1.757 1.707 Vibration 6 0.763 1.478 0.976 Vibration 7 0.764 1.476 0.972 Q Log10(Q) Ln(Q) Total Bot 0.235927D-60 -60.627223 -139.599339 Total V=0 0.441826D+14 13.645251 31.419351 Vib (Bot) 0.174653D-72 -72.757825 -167.531083 Vib (Bot) 1 0.188164D+01 0.274537 0.632144 Vib (Bot) 2 0.181955D+01 0.259964 0.598588 Vib (Bot) 3 0.112980D+01 0.053001 0.122040 Vib (Bot) 4 0.793683D+00 -0.100353 -0.231072 Vib (Bot) 5 0.768964D+00 -0.114094 -0.262711 Vib (Bot) 6 0.450917D+00 -0.345904 -0.796473 Vib (Bot) 7 0.449286D+00 -0.347477 -0.800096 Vib (V=0) 0.327076D+02 1.514648 3.487607 Vib (V=0) 1 0.244694D+01 0.388623 0.894838 Vib (V=0) 2 0.238700D+01 0.377852 0.870036 Vib (V=0) 3 0.173549D+01 0.239423 0.551293 Vib (V=0) 4 0.143805D+01 0.157773 0.363286 Vib (V=0) 5 0.141723D+01 0.151439 0.348702 Vib (V=0) 6 0.117329D+01 0.069407 0.159816 Vib (V=0) 7 0.117220D+01 0.069003 0.158885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240603D+08 7.381302 16.996075 Rotational 0.561437D+05 4.749301 10.935669 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014402 -0.000000000 -0.000047462 2 6 -0.000032033 -0.000000000 0.000002700 3 6 0.000010320 0.000000000 -0.000007297 4 6 -0.000013224 -0.000000000 0.000029300 5 6 0.000039947 -0.000000000 0.000029399 6 1 0.000000438 0.000000000 -0.000025706 7 1 0.000016132 -0.000007264 0.000004904 8 1 0.000016132 0.000007264 0.000004904 9 1 -0.000031571 -0.000001834 -0.000003501 10 1 -0.000031571 0.000001834 -0.000003501 11 1 0.000014193 0.000006858 -0.000010036 12 1 0.000014193 -0.000006858 -0.000010036 13 1 -0.000007223 -0.000001834 0.000030932 14 1 -0.000007223 0.000001834 0.000030932 15 1 0.000024382 0.000000000 0.000008156 16 1 0.000000754 0.000007264 -0.000016844 17 1 0.000000754 -0.000007264 -0.000016844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047462 RMS 0.000016899 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072621 RMS 0.000017204 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 --- 0.00206 0.00237 0.00267 0.00300 0.03212 Eigenvalues --- 0.03556 0.03975 0.04014 0.04040 0.04119 Eigenvalues --- 0.04753 0.04756 0.04767 0.04781 0.07072 Eigenvalues --- 0.07404 0.07545 0.09646 0.11233 0.12608 Eigenvalues --- 0.12609 0.13333 0.13430 0.13773 0.16249 Eigenvalues --- 0.16298 0.16438 0.20097 0.23104 0.27868 Eigenvalues --- 0.28765 0.29543 0.31140 0.32184 0.32389 Eigenvalues --- 0.32585 0.33081 0.33430 0.33439 0.33468 Eigenvalues --- 0.33599 0.33664 0.33763 0.34533 0.34602 Angle between quadratic step and forces= 41.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036216 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.85D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89511 0.00007 0.00000 0.00019 0.00019 2.89529 R2 2.07136 -0.00003 0.00000 -0.00007 -0.00007 2.07129 R3 2.07315 0.00001 0.00000 0.00003 0.00003 2.07318 R4 2.07315 0.00001 0.00000 0.00003 0.00003 2.07318 R5 2.89865 0.00004 0.00000 0.00014 0.00014 2.89879 R6 2.07758 0.00001 0.00000 0.00004 0.00004 2.07762 R7 2.07758 0.00001 0.00000 0.00004 0.00004 2.07762 R8 2.89865 0.00004 0.00000 0.00014 0.00014 2.89879 R9 2.07969 0.00000 0.00000 0.00001 0.00001 2.07970 R10 2.07969 0.00000 0.00000 0.00001 0.00001 2.07970 R11 2.89511 0.00007 0.00000 0.00019 0.00019 2.89529 R12 2.07758 0.00001 0.00000 0.00004 0.00004 2.07762 R13 2.07758 0.00001 0.00000 0.00004 0.00004 2.07762 R14 2.07136 -0.00003 0.00000 -0.00007 -0.00007 2.07129 R15 2.07315 0.00001 0.00000 0.00003 0.00003 2.07318 R16 2.07315 0.00001 0.00000 0.00003 0.00003 2.07318 A1 1.94568 -0.00001 0.00000 -0.00007 -0.00007 1.94561 A2 1.94037 0.00002 0.00000 0.00009 0.00009 1.94046 A3 1.94037 0.00002 0.00000 0.00009 0.00009 1.94046 A4 1.87922 -0.00001 0.00000 -0.00005 -0.00005 1.87917 A5 1.87922 -0.00001 0.00000 -0.00005 -0.00005 1.87917 A6 1.87584 -0.00001 0.00000 -0.00002 -0.00002 1.87582 A7 1.97700 0.00001 0.00000 0.00013 0.00013 1.97713 A8 1.91005 0.00001 0.00000 0.00017 0.00017 1.91022 A9 1.91005 0.00001 0.00000 0.00017 0.00017 1.91022 A10 1.90610 -0.00001 0.00000 -0.00014 -0.00014 1.90596 A11 1.90610 -0.00001 0.00000 -0.00014 -0.00014 1.90596 A12 1.85024 -0.00001 0.00000 -0.00022 -0.00022 1.85002 A13 1.98384 -0.00004 0.00000 -0.00028 -0.00028 1.98356 A14 1.90655 0.00002 0.00000 0.00011 0.00011 1.90666 A15 1.90655 0.00002 0.00000 0.00011 0.00011 1.90666 A16 1.90655 0.00002 0.00000 0.00011 0.00011 1.90666 A17 1.90655 0.00002 0.00000 0.00011 0.00011 1.90666 A18 1.84895 -0.00002 0.00000 -0.00015 -0.00015 1.84880 A19 1.97700 0.00001 0.00000 0.00013 0.00013 1.97713 A20 1.90610 -0.00001 0.00000 -0.00014 -0.00014 1.90596 A21 1.90610 -0.00001 0.00000 -0.00014 -0.00014 1.90596 A22 1.91005 0.00001 0.00000 0.00017 0.00017 1.91022 A23 1.91005 0.00001 0.00000 0.00017 0.00017 1.91022 A24 1.85024 -0.00001 0.00000 -0.00022 -0.00022 1.85002 A25 1.94568 -0.00001 0.00000 -0.00007 -0.00007 1.94561 A26 1.94037 0.00002 0.00000 0.00009 0.00009 1.94046 A27 1.94037 0.00002 0.00000 0.00009 0.00009 1.94046 A28 1.87922 -0.00001 0.00000 -0.00005 -0.00005 1.87917 A29 1.87922 -0.00001 0.00000 -0.00005 -0.00005 1.87917 A30 1.87584 -0.00001 0.00000 -0.00002 -0.00002 1.87582 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01025 -0.00000 0.00000 0.00003 0.00003 -1.01022 D3 1.01025 0.00000 0.00000 -0.00003 -0.00003 1.01022 D4 -1.04458 -0.00000 0.00000 -0.00005 -0.00005 -1.04463 D5 1.08676 -0.00000 0.00000 -0.00002 -0.00002 1.08674 D6 3.10727 -0.00000 0.00000 -0.00008 -0.00008 3.10718 D7 1.04458 0.00000 0.00000 0.00005 0.00005 1.04463 D8 -3.10727 0.00000 0.00000 0.00008 0.00008 -3.10718 D9 -1.08676 0.00000 0.00000 0.00002 0.00002 -1.08674 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.00753 0.00000 0.00000 0.00003 0.00003 -1.00750 D12 1.00753 -0.00000 0.00000 -0.00003 -0.00003 1.00750 D13 1.00805 -0.00001 0.00000 -0.00021 -0.00021 1.00785 D14 -3.14107 -0.00001 0.00000 -0.00018 -0.00018 -3.14125 D15 -1.12601 -0.00001 0.00000 -0.00024 -0.00024 -1.12624 D16 -1.00805 0.00001 0.00000 0.00021 0.00021 -1.00785 D17 1.12601 0.00001 0.00000 0.00024 0.00024 1.12624 D18 3.14107 0.00001 0.00000 0.00018 0.00018 3.14125 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -1.00805 0.00001 0.00000 0.00021 0.00021 -1.00785 D21 1.00805 -0.00001 0.00000 -0.00021 -0.00021 1.00785 D22 1.00753 -0.00000 0.00000 -0.00003 -0.00003 1.00750 D23 3.14107 0.00001 0.00000 0.00018 0.00018 3.14125 D24 -1.12601 -0.00001 0.00000 -0.00024 -0.00024 -1.12624 D25 -1.00753 0.00000 0.00000 0.00003 0.00003 -1.00750 D26 1.12601 0.00001 0.00000 0.00024 0.00024 1.12624 D27 -3.14107 -0.00001 0.00000 -0.00018 -0.00018 -3.14125 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.04458 -0.00000 0.00000 -0.00005 -0.00005 -1.04463 D30 1.04458 0.00000 0.00000 0.00005 0.00005 1.04463 D31 1.01025 0.00000 0.00000 -0.00003 -0.00003 1.01022 D32 3.10727 -0.00000 0.00000 -0.00008 -0.00008 3.10718 D33 -1.08676 0.00000 0.00000 0.00002 0.00002 -1.08674 D34 -1.01025 -0.00000 0.00000 0.00003 0.00003 -1.01022 D35 1.08676 -0.00000 0.00000 -0.00002 -0.00002 1.08674 D36 -3.10727 0.00000 0.00000 0.00008 0.00008 -3.10718 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-6.492260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0001 ! ! R2 R(1,15) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5339 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1005 -DE/DX = 0.0 ! ! R10 R(3,12) 1.1005 -DE/DX = 0.0 ! ! R11 R(4,5) 1.532 -DE/DX = 0.0001 ! ! R12 R(4,9) 1.0994 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0971 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.4793 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.175 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.175 -DE/DX = 0.0 ! ! A4 A(15,1,16) 107.6715 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.6715 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4779 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2738 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.4378 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.4378 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.2115 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.2115 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.0109 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6654 -DE/DX = 0.0 ! ! A14 A(2,3,11) 109.2375 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2375 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.2375 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.2375 -DE/DX = 0.0 ! ! A18 A(11,3,12) 105.937 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.2738 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.2115 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.2115 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.4378 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.4378 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.0109 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.4793 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.175 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.175 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6715 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.6715 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.4779 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,13) -57.8833 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 57.8833 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -59.8501 -DE/DX = 0.0 ! ! D5 D(16,1,2,13) 62.2666 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) 178.0332 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 59.8501 -DE/DX = 0.0 ! ! D8 D(17,1,2,13) -178.0332 -DE/DX = 0.0 ! ! D9 D(17,1,2,14) -62.2666 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -57.7274 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7274 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 57.7572 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -179.9702 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -64.5154 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -57.7572 -DE/DX = 0.0 ! ! D17 D(14,2,3,11) 64.5154 -DE/DX = 0.0 ! ! D18 D(14,2,3,12) 179.9702 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -57.7572 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 57.7572 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) 57.7274 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 179.9702 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -64.5154 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) -57.7274 -DE/DX = 0.0 ! ! D26 D(12,3,4,9) 64.5154 -DE/DX = 0.0 ! ! D27 D(12,3,4,10) -179.9702 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -59.8501 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 59.8501 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 57.8833 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 178.0332 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -62.2666 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -57.8833 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 62.2666 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -178.0332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.214824D-01 0.546028D-01 0.182135D+00 x -0.175403D-01 -0.445830D-01 -0.148713D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.124029D-01 0.315249D-01 0.105156D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.548300D+02 0.812496D+01 0.904024D+01 aniso 0.134541D+02 0.199369D+01 0.221828D+01 xx 0.552570D+02 0.818824D+01 0.911064D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.497200D+02 0.736775D+01 0.819773D+01 zx 0.601881D+01 0.891895D+00 0.992367D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.595129D+02 0.881890D+01 0.981235D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08663506 -0.00000000 0.02692851 6 2.32590808 0.00000000 1.62732578 6 4.75230115 0.00000000 0.04151581 6 7.17869422 0.00000000 1.62732578 6 9.59123736 0.00000000 0.02692851 1 11.28878789 0.00000000 1.21388162 1 9.67853096 -1.67164085 -1.19615431 1 9.67853096 1.67164085 -1.19615431 1 7.17833231 1.65935175 2.87748912 1 7.17833231 -1.65935175 2.87748912 1 4.75230115 -1.66022611 -1.21098686 1 4.75230115 1.66022611 -1.21098686 1 2.32626999 1.65935175 2.87748912 1 2.32626999 -1.65935175 2.87748912 1 -1.78418559 0.00000000 1.21388162 1 -0.17392866 1.67164085 -1.19615431 1 -0.17392866 -1.67164085 -1.19615431 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.214824D-01 0.546028D-01 0.182135D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.214824D-01 0.546028D-01 0.182135D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.548300D+02 0.812496D+01 0.904024D+01 aniso 0.134541D+02 0.199369D+01 0.221828D+01 xx 0.637688D+02 0.944957D+01 0.105141D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.497200D+02 0.736775D+01 0.819773D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.510010D+02 0.755757D+01 0.840893D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\Freq\RB3LYP\6-31G(d)\C5H12\BESSELMAN\08-Sep-2022\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C5H12 conformer 1\\0,1\C,-0.0381038323,0.,-0.0292053159\C,0.0074919 428,0.,1.5021398821\C,1.4339881296,0.,2.0660172694\C,1.4901180998,0.,3 .5988899012\C,2.9186856065,0.,4.1523264096\H,2.9244737989,0.,5.2484280 469\H,3.4738146849,-0.8845942452,3.8163664745\H,3.4738146849,0.8845942 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DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 3 minutes 19.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 8 13:52:43 2022.