Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611640/Gau-27356.inp" -scrdir="/scratch/webmo-13362/611640/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27357. 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 25-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C6H12 2-methyl-1-pentene ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 C 2 B5 3 A4 4 D3 0 C 6 B6 2 A5 3 D4 0 C 7 B7 6 A6 2 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 2 D9 0 H 7 B12 6 A11 2 D10 0 H 6 B13 2 A12 3 D11 0 H 6 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.51126 B2 1.34281 B3 1.0998 B4 1.10126 B5 1.51436 B6 1.53634 B7 1.53511 B8 1.11475 B9 1.09944 B10 1.09944 B11 1.10159 B12 1.10159 B13 1.12844 B14 1.12844 B15 1.10854 B16 1.1136 B17 1.10854 A1 120.88992 A2 122.74481 A3 121.04994 A4 124.19932 A5 116.82886 A6 111.50387 A7 111.08183 A8 112.76824 A9 112.76824 A10 110.33736 A11 110.33736 A12 106.96946 A13 106.96946 A14 110.55697 A15 112.77993 A16 110.55697 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 -58.30315 D8 58.30315 D9 -57.70499 D10 57.70499 D11 121.58167 D12 -121.58167 D13 -120.25166 D14 0. D15 120.25166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 estimate D2E/DX2 ! ! R2 R(1,16) 1.1085 estimate D2E/DX2 ! ! R3 R(1,17) 1.1136 estimate D2E/DX2 ! ! R4 R(1,18) 1.1085 estimate D2E/DX2 ! ! R5 R(2,3) 1.3428 estimate D2E/DX2 ! ! R6 R(2,6) 1.5144 estimate D2E/DX2 ! ! R7 R(3,4) 1.0998 estimate D2E/DX2 ! ! R8 R(3,5) 1.1013 estimate D2E/DX2 ! ! R9 R(6,7) 1.5363 estimate D2E/DX2 ! ! R10 R(6,14) 1.1284 estimate D2E/DX2 ! ! R11 R(6,15) 1.1284 estimate D2E/DX2 ! ! R12 R(7,8) 1.5351 estimate D2E/DX2 ! ! R13 R(7,12) 1.1016 estimate D2E/DX2 ! ! R14 R(7,13) 1.1016 estimate D2E/DX2 ! ! R15 R(8,9) 1.1147 estimate D2E/DX2 ! ! R16 R(8,10) 1.0994 estimate D2E/DX2 ! ! R17 R(8,11) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,16) 110.557 estimate D2E/DX2 ! ! A2 A(2,1,17) 112.7799 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.557 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.3955 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.9608 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.3955 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.8899 estimate D2E/DX2 ! ! A8 A(1,2,6) 114.9108 estimate D2E/DX2 ! ! A9 A(3,2,6) 124.1993 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.7448 estimate D2E/DX2 ! ! A11 A(2,3,5) 121.0499 estimate D2E/DX2 ! ! A12 A(4,3,5) 116.2052 estimate D2E/DX2 ! ! A13 A(2,6,7) 116.8289 estimate D2E/DX2 ! ! A14 A(2,6,14) 106.9695 estimate D2E/DX2 ! ! A15 A(2,6,15) 106.9695 estimate D2E/DX2 ! ! A16 A(7,6,14) 108.3769 estimate D2E/DX2 ! ! A17 A(7,6,15) 108.3769 estimate D2E/DX2 ! ! A18 A(14,6,15) 109.1359 estimate D2E/DX2 ! ! A19 A(6,7,8) 111.5039 estimate D2E/DX2 ! ! A20 A(6,7,12) 110.3374 estimate D2E/DX2 ! ! A21 A(6,7,13) 110.3374 estimate D2E/DX2 ! ! A22 A(8,7,12) 109.7979 estimate D2E/DX2 ! ! A23 A(8,7,13) 109.7979 estimate D2E/DX2 ! ! A24 A(12,7,13) 104.8609 estimate D2E/DX2 ! ! A25 A(7,8,9) 111.0818 estimate D2E/DX2 ! ! A26 A(7,8,10) 112.7682 estimate D2E/DX2 ! ! A27 A(7,8,11) 112.7682 estimate D2E/DX2 ! ! A28 A(9,8,10) 108.231 estimate D2E/DX2 ! ! A29 A(9,8,11) 108.231 estimate D2E/DX2 ! ! A30 A(10,8,11) 103.3564 estimate D2E/DX2 ! ! D1 D(16,1,2,3) -120.2517 estimate D2E/DX2 ! ! D2 D(16,1,2,6) 59.7483 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(17,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 120.2517 estimate D2E/DX2 ! ! D6 D(18,1,2,6) -59.7483 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,6,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,6,14) -58.4183 estimate D2E/DX2 ! ! D13 D(1,2,6,15) 58.4183 estimate D2E/DX2 ! ! D14 D(3,2,6,7) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,6,14) 121.5817 estimate D2E/DX2 ! ! D16 D(3,2,6,15) -121.5817 estimate D2E/DX2 ! ! D17 D(2,6,7,8) 180.0 estimate D2E/DX2 ! ! D18 D(2,6,7,12) -57.705 estimate D2E/DX2 ! ! D19 D(2,6,7,13) 57.705 estimate D2E/DX2 ! ! D20 D(14,6,7,8) 59.1585 estimate D2E/DX2 ! ! D21 D(14,6,7,12) -178.5465 estimate D2E/DX2 ! ! D22 D(14,6,7,13) -63.1365 estimate D2E/DX2 ! ! D23 D(15,6,7,8) -59.1585 estimate D2E/DX2 ! ! D24 D(15,6,7,12) 63.1365 estimate D2E/DX2 ! ! D25 D(15,6,7,13) 178.5465 estimate D2E/DX2 ! ! D26 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D27 D(6,7,8,10) -58.3031 estimate D2E/DX2 ! ! D28 D(6,7,8,11) 58.3031 estimate D2E/DX2 ! ! D29 D(12,7,8,9) 57.3951 estimate D2E/DX2 ! ! D30 D(12,7,8,10) 179.0919 estimate D2E/DX2 ! ! D31 D(12,7,8,11) -64.3018 estimate D2E/DX2 ! ! D32 D(13,7,8,9) -57.3951 estimate D2E/DX2 ! ! D33 D(13,7,8,10) 64.3018 estimate D2E/DX2 ! ! D34 D(13,7,8,11) -179.0919 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= 91 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511262 3 6 0 1.152338 0.000000 2.200646 4 1 0 1.187937 0.000000 3.299874 5 1 0 2.124151 0.000000 1.682616 6 6 0 -1.373468 0.000000 2.149118 7 6 0 -1.424891 0.000000 3.684597 8 6 0 -2.871184 0.000000 4.199193 9 1 0 -2.900289 0.000000 5.313560 10 1 0 -3.450612 0.862558 3.839983 11 1 0 -3.450612 -0.862558 3.839983 12 1 0 -0.886149 -0.873135 4.085708 13 1 0 -0.886149 0.873135 4.085708 14 1 0 -1.910264 0.919461 1.775180 15 1 0 -1.910264 -0.919461 1.775180 16 1 0 -0.522919 0.896604 -0.389251 17 1 0 1.026740 0.000000 -0.431179 18 1 0 -0.522919 -0.896604 -0.389251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511262 0.000000 3 C 2.484095 1.342809 0.000000 4 H 3.507187 2.147167 1.099804 0.000000 5 H 2.709836 2.131051 1.101261 1.868695 0.000000 6 C 2.550514 1.514357 2.526332 2.808031 3.528593 7 C 3.950515 2.598788 2.973923 2.641000 4.074755 8 C 5.086937 3.933024 4.492541 4.157552 5.593437 9 H 6.053560 4.782170 5.110187 4.557249 6.199093 10 H 5.234138 4.251315 4.961712 4.748880 6.039555 11 H 5.234138 4.251315 4.961712 4.748880 6.039555 12 H 4.270905 2.859265 2.910541 2.383638 3.949572 13 H 4.270905 2.859265 2.910541 2.383638 3.949572 14 H 2.765101 2.136392 3.225828 3.573367 4.138899 15 H 2.765101 2.136392 3.225828 3.573367 4.138899 16 H 1.108539 2.165477 3.212157 4.164200 3.479009 17 H 1.113603 2.197105 2.634820 3.734533 2.381688 18 H 1.108539 2.165477 3.212157 4.164200 3.479009 6 7 8 9 10 6 C 0.000000 7 C 1.536340 0.000000 8 C 2.538890 1.535114 0.000000 9 H 3.513527 2.197799 1.114746 0.000000 10 H 2.813816 2.207192 1.099443 1.793959 0.000000 11 H 2.813816 2.207192 1.099443 1.793959 1.725115 12 H 2.179501 1.101589 2.171546 2.515302 3.106362 13 H 2.179501 1.101589 2.171546 2.515302 2.576231 14 H 1.128445 2.174136 2.764890 3.787571 2.576689 15 H 1.128445 2.174136 2.764890 3.787571 3.132359 16 H 2.823234 4.267749 5.231832 6.243223 5.143828 17 H 3.524051 4.790627 6.052616 6.958705 6.247681 18 H 2.823234 4.267749 5.231832 6.243223 5.436217 11 12 13 14 15 11 H 0.000000 12 H 2.576231 0.000000 13 H 3.106362 1.746270 0.000000 14 H 3.132359 3.098508 2.527746 0.000000 15 H 2.576689 2.527746 3.098508 1.838921 0.000000 16 H 5.436217 4.825885 4.489737 2.570994 3.147630 17 H 6.247681 4.982346 4.982346 3.786743 3.786743 18 H 5.143828 4.489737 4.825885 3.147630 2.570994 16 17 18 16 H 0.000000 17 H 1.790837 0.000000 18 H 1.793207 1.790837 0.000000 Stoichiometry C6H12 Framework group CS[SG(C6H4),X(H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.447859 -0.136382 0.000000 2 6 0 0.997128 -0.559808 -0.000000 3 6 0 0.658218 -1.859144 -0.000000 4 1 0 -0.387009 -2.201300 -0.000000 5 1 0 1.427783 -2.646891 -0.000000 6 6 0 0.000000 0.579934 0.000000 7 6 0 -1.488386 0.199086 -0.000000 8 6 0 -2.387596 1.443271 0.000000 9 1 0 -3.465483 1.158985 0.000000 10 1 0 -2.205117 2.100135 0.862558 11 1 0 -2.205117 2.100135 -0.862558 12 1 0 -1.722486 -0.430462 -0.873135 13 1 0 -1.722486 -0.430462 0.873135 14 1 0 0.208561 1.200000 0.919461 15 1 0 0.208561 1.200000 -0.919461 16 1 0 2.675008 0.474653 0.896604 17 1 0 3.149441 -1.001190 -0.000000 18 1 0 2.675008 0.474653 -0.896604 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5060018 1.7680247 1.4844338 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.4791146628 Hartrees. NAtoms= 18 NActive= 18 NUniq= 14 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.84D-03 NBF= 82 32 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 82 32 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32775016. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.850246272 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19028 -10.18893 -10.18151 -10.18079 -10.17533 Alpha occ. eigenvalues -- -10.16819 -0.80933 -0.75735 -0.67700 -0.66837 Alpha occ. eigenvalues -- -0.59240 -0.51139 -0.46057 -0.45266 -0.42929 Alpha occ. eigenvalues -- -0.41230 -0.39287 -0.37448 -0.37221 -0.35417 Alpha occ. eigenvalues -- -0.33282 -0.32702 -0.31571 -0.23838 Alpha virt. eigenvalues -- 0.03065 0.09028 0.11224 0.12779 0.14027 Alpha virt. eigenvalues -- 0.14073 0.15443 0.17723 0.17727 0.18365 Alpha virt. eigenvalues -- 0.19603 0.19866 0.20282 0.23907 0.25365 Alpha virt. eigenvalues -- 0.27343 0.32089 0.37808 0.50094 0.51961 Alpha virt. eigenvalues -- 0.53784 0.54699 0.55306 0.57485 0.60206 Alpha virt. eigenvalues -- 0.64014 0.65796 0.67149 0.67881 0.70017 Alpha virt. eigenvalues -- 0.72583 0.74031 0.78985 0.81224 0.84317 Alpha virt. eigenvalues -- 0.85359 0.86274 0.88416 0.88421 0.90045 Alpha virt. eigenvalues -- 0.91700 0.92877 0.94351 0.95550 0.97175 Alpha virt. eigenvalues -- 0.99157 1.01850 1.06498 1.12297 1.17214 Alpha virt. eigenvalues -- 1.24211 1.37782 1.39486 1.41688 1.50684 Alpha virt. eigenvalues -- 1.54809 1.66134 1.69213 1.81104 1.81154 Alpha virt. eigenvalues -- 1.84794 1.91485 1.91866 1.95472 1.95844 Alpha virt. eigenvalues -- 1.99577 2.00503 2.04252 2.10476 2.15198 Alpha virt. eigenvalues -- 2.19966 2.19993 2.31200 2.31679 2.33441 Alpha virt. eigenvalues -- 2.34122 2.42030 2.46930 2.47732 2.59003 Alpha virt. eigenvalues -- 2.61385 2.66184 2.91174 2.96593 4.09710 Alpha virt. eigenvalues -- 4.16569 4.20743 4.31692 4.39908 4.57209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179634 0.372161 -0.050620 0.006550 -0.013531 -0.073791 2 C 0.372161 4.569816 0.698079 -0.026762 -0.021800 0.388581 3 C -0.050620 0.698079 5.103929 0.357027 0.352652 -0.053064 4 H 0.006550 -0.026762 0.357027 0.580164 -0.044352 -0.014767 5 H -0.013531 -0.021800 0.352652 -0.044352 0.587278 0.006632 6 C -0.073791 0.388581 -0.053064 -0.014767 0.006632 5.078845 7 C 0.004103 -0.031068 -0.008829 0.005634 -0.000042 0.374222 8 C -0.000139 0.003287 0.000521 -0.000120 -0.000004 -0.042694 9 H 0.000002 -0.000101 -0.000001 0.000015 -0.000000 0.003845 10 H -0.000002 0.000043 -0.000001 0.000004 0.000000 -0.004228 11 H -0.000002 0.000043 -0.000001 0.000004 0.000000 -0.004228 12 H 0.000041 -0.002351 0.001665 0.001963 -0.000026 -0.036568 13 H 0.000041 -0.002351 0.001665 0.001963 -0.000026 -0.036568 14 H -0.002525 -0.039086 0.000535 0.000204 -0.000172 0.358049 15 H -0.002525 -0.039086 0.000535 0.000204 -0.000172 0.358049 16 H 0.361636 -0.033510 -0.000058 -0.000197 0.000212 -0.001794 17 H 0.361343 -0.024790 -0.004767 0.000016 0.006697 0.004204 18 H 0.361636 -0.033510 -0.000058 -0.000197 0.000212 -0.001794 7 8 9 10 11 12 1 C 0.004103 -0.000139 0.000002 -0.000002 -0.000002 0.000041 2 C -0.031068 0.003287 -0.000101 0.000043 0.000043 -0.002351 3 C -0.008829 0.000521 -0.000001 -0.000001 -0.000001 0.001665 4 H 0.005634 -0.000120 0.000015 0.000004 0.000004 0.001963 5 H -0.000042 -0.000004 -0.000000 0.000000 0.000000 -0.000026 6 C 0.374222 -0.042694 0.003845 -0.004228 -0.004228 -0.036568 7 C 4.961056 0.364264 -0.028076 -0.032426 -0.032426 0.377097 8 C 0.364264 5.078433 0.370494 0.375389 0.375389 -0.037272 9 H -0.028076 0.370494 0.578454 -0.029390 -0.029390 -0.002324 10 H -0.032426 0.375389 -0.029390 0.582997 -0.039172 0.004882 11 H -0.032426 0.375389 -0.029390 -0.039172 0.582997 -0.004496 12 H 0.377097 -0.037272 -0.002324 0.004882 -0.004496 0.601208 13 H 0.377097 -0.037272 -0.002324 -0.004496 0.004882 -0.044021 14 H -0.038669 -0.003557 -0.000011 0.004847 -0.000312 0.005703 15 H -0.038669 -0.003557 -0.000011 -0.000312 0.004847 -0.005913 16 H 0.000015 -0.000000 0.000000 -0.000001 0.000001 0.000009 17 H -0.000130 0.000001 -0.000000 0.000000 0.000000 0.000002 18 H 0.000015 -0.000000 0.000000 0.000001 -0.000001 -0.000015 13 14 15 16 17 18 1 C 0.000041 -0.002525 -0.002525 0.361636 0.361343 0.361636 2 C -0.002351 -0.039086 -0.039086 -0.033510 -0.024790 -0.033510 3 C 0.001665 0.000535 0.000535 -0.000058 -0.004767 -0.000058 4 H 0.001963 0.000204 0.000204 -0.000197 0.000016 -0.000197 5 H -0.000026 -0.000172 -0.000172 0.000212 0.006697 0.000212 6 C -0.036568 0.358049 0.358049 -0.001794 0.004204 -0.001794 7 C 0.377097 -0.038669 -0.038669 0.000015 -0.000130 0.000015 8 C -0.037272 -0.003557 -0.003557 -0.000000 0.000001 -0.000000 9 H -0.002324 -0.000011 -0.000011 0.000000 -0.000000 0.000000 10 H -0.004496 0.004847 -0.000312 -0.000001 0.000000 0.000001 11 H 0.004882 -0.000312 0.004847 0.000001 0.000000 -0.000001 12 H -0.044021 0.005703 -0.005913 0.000009 0.000002 -0.000015 13 H 0.601208 -0.005913 0.005703 -0.000015 0.000002 0.000009 14 H -0.005913 0.616652 -0.035237 0.004999 -0.000046 -0.000675 15 H 0.005703 -0.035237 0.616652 -0.000675 -0.000046 0.004999 16 H -0.000015 0.004999 -0.000675 0.583437 -0.028426 -0.034860 17 H 0.000002 -0.000046 -0.000046 -0.028426 0.565628 -0.028426 18 H 0.000009 -0.000675 0.004999 -0.034860 -0.028426 0.583437 Mulliken charges: 1 1 C -0.504013 2 C 0.222404 3 C -0.399208 4 H 0.132645 5 H 0.126441 6 C -0.302933 7 C -0.253169 8 C -0.443165 9 H 0.138818 10 H 0.141864 11 H 0.141864 12 H 0.140415 13 H 0.140415 14 H 0.135213 15 H 0.135213 16 H 0.149229 17 H 0.148738 18 H 0.149229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056817 2 C 0.222404 3 C -0.140121 6 C -0.032508 7 C 0.027661 8 C -0.020619 Electronic spatial extent (au): = 862.7362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0446 Y= 0.4552 Z= -0.0000 Tot= 0.4574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9335 YY= -39.8988 ZZ= -40.7122 XY= 0.4733 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9147 YY= -0.0506 ZZ= -0.8640 XY= 0.4733 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6989 YYY= -1.7121 ZZZ= -0.0000 XYY= 1.0690 XXY= -3.1194 XXZ= -0.0000 XZZ= -0.5020 YZZ= 3.5099 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.9270 YYYY= -354.9156 ZZZZ= -70.3604 XXXY= 123.1841 XXXZ= 0.0000 YYYX= 121.6940 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -185.1340 XXZZ= -140.3461 YYZZ= -73.6930 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 45.2019 N-N= 2.334791146628D+02 E-N=-1.011240468219D+03 KE= 2.332199112319D+02 Symmetry A' KE= 2.233236508418D+02 Symmetry A" KE= 9.896260390122D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004811853 -0.000000000 -0.007255164 2 6 0.010346206 0.000000000 0.002062181 3 6 0.002265692 0.000000000 0.002157660 4 1 -0.000254818 -0.000000000 -0.009444964 5 1 -0.008146541 0.000000000 0.004633775 6 6 -0.003884813 0.000000000 -0.003586702 7 6 -0.001679514 -0.000000000 0.000265527 8 6 -0.005095666 0.000000000 0.009386033 9 1 -0.001055465 0.000000000 -0.011845026 10 1 0.005175604 0.003315524 0.002369073 11 1 0.005175604 -0.003315524 0.002369073 12 1 -0.002595194 0.000163022 -0.002462758 13 1 -0.002595194 -0.000163022 -0.002462758 14 1 0.002502308 -0.016932506 0.003013237 15 1 0.002502308 0.016932506 0.003013237 16 1 0.001336314 -0.006491143 0.000738410 17 1 -0.010144997 0.000000000 0.006310754 18 1 0.001336314 0.006491143 0.000738410 ------------------------------------------------------------------- Cartesian Forces: Max 0.016932506 RMS 0.005457809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015985502 RMS 0.004115365 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00285 0.00301 0.00576 0.00617 0.01222 Eigenvalues --- 0.02845 0.02845 0.03504 0.03736 0.04752 Eigenvalues --- 0.05221 0.05291 0.05327 0.06966 0.07212 Eigenvalues --- 0.08186 0.09936 0.12102 0.13196 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21811 0.22134 0.25000 Eigenvalues --- 0.25000 0.28846 0.28956 0.30723 0.30723 Eigenvalues --- 0.30917 0.31224 0.32103 0.32222 0.32755 Eigenvalues --- 0.32755 0.33507 0.33507 0.33543 0.33704 Eigenvalues --- 0.33744 0.33744 0.56580 RFO step: Lambda=-5.72134038D-03 EMin= 2.85245555D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02077520 RMS(Int)= 0.00042051 Iteration 2 RMS(Cart)= 0.00040477 RMS(Int)= 0.00007080 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007080 ClnCor: largest displacement from symmetrization is 1.18D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85587 -0.00053 0.00000 -0.00168 -0.00168 2.85419 R2 2.09483 -0.00614 0.00000 -0.01842 -0.01842 2.07641 R3 2.10440 -0.01180 0.00000 -0.03597 -0.03597 2.06843 R4 2.09483 -0.00614 0.00000 -0.01842 -0.01842 2.07641 R5 2.53754 -0.00663 0.00000 -0.01160 -0.01160 2.52595 R6 2.86172 0.00143 0.00000 0.00455 0.00455 2.86627 R7 2.07833 -0.00945 0.00000 -0.02756 -0.02756 2.05076 R8 2.08108 -0.00937 0.00000 -0.02746 -0.02746 2.05362 R9 2.90326 -0.00229 0.00000 -0.00779 -0.00779 2.89547 R10 2.13245 -0.01599 0.00000 -0.05108 -0.05108 2.08137 R11 2.13245 -0.01599 0.00000 -0.05108 -0.05108 2.08137 R12 2.90094 -0.00319 0.00000 -0.01081 -0.01081 2.89013 R13 2.08170 -0.00230 0.00000 -0.00674 -0.00674 2.07497 R14 2.08170 -0.00230 0.00000 -0.00674 -0.00674 2.07497 R15 2.10657 -0.01181 0.00000 -0.03616 -0.03616 2.07041 R16 2.07765 -0.00090 0.00000 -0.00262 -0.00262 2.07502 R17 2.07765 -0.00090 0.00000 -0.00262 -0.00262 2.07502 A1 1.92958 0.00210 0.00000 0.01153 0.01155 1.94113 A2 1.96838 -0.00305 0.00000 -0.01609 -0.01604 1.95235 A3 1.92958 0.00210 0.00000 0.01153 0.01155 1.94113 A4 1.87441 0.00087 0.00000 0.00747 0.00751 1.88192 A5 1.88427 -0.00301 0.00000 -0.02273 -0.02274 1.86153 A6 1.87441 0.00087 0.00000 0.00747 0.00751 1.88192 A7 2.10993 0.00192 0.00000 0.00750 0.00750 2.11743 A8 2.00557 -0.00119 0.00000 -0.00465 -0.00465 2.00092 A9 2.16769 -0.00073 0.00000 -0.00285 -0.00285 2.16483 A10 2.14230 -0.00011 0.00000 -0.00065 -0.00065 2.14165 A11 2.11272 0.00032 0.00000 0.00194 0.00194 2.11466 A12 2.02816 -0.00021 0.00000 -0.00129 -0.00129 2.02687 A13 2.03905 -0.00126 0.00000 0.00722 0.00693 2.04598 A14 1.86697 0.00167 0.00000 0.01988 0.01975 1.88672 A15 1.86697 0.00167 0.00000 0.01988 0.01975 1.88672 A16 1.89153 0.00093 0.00000 0.00625 0.00599 1.89752 A17 1.89153 0.00093 0.00000 0.00625 0.00599 1.89752 A18 1.90478 -0.00432 0.00000 -0.06634 -0.06629 1.83849 A19 1.94611 0.00476 0.00000 0.01753 0.01759 1.96370 A20 1.92575 -0.00205 0.00000 -0.01292 -0.01290 1.91285 A21 1.92575 -0.00205 0.00000 -0.01292 -0.01290 1.91285 A22 1.91633 -0.00155 0.00000 -0.00706 -0.00700 1.90933 A23 1.91633 -0.00155 0.00000 -0.00706 -0.00700 1.90933 A24 1.83017 0.00222 0.00000 0.02232 0.02229 1.85245 A25 1.93874 0.00279 0.00000 0.00678 0.00667 1.94541 A26 1.96818 -0.00467 0.00000 -0.02317 -0.02318 1.94500 A27 1.96818 -0.00467 0.00000 -0.02317 -0.02318 1.94500 A28 1.88899 -0.00008 0.00000 -0.00938 -0.00948 1.87951 A29 1.88899 -0.00008 0.00000 -0.00938 -0.00948 1.87951 A30 1.80391 0.00713 0.00000 0.06166 0.06175 1.86566 D1 -2.09879 -0.00053 0.00000 -0.00676 -0.00673 -2.10552 D2 1.04281 -0.00053 0.00000 -0.00676 -0.00673 1.03607 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.09879 0.00053 0.00000 0.00676 0.00673 2.10552 D6 -1.04281 0.00053 0.00000 0.00676 0.00673 -1.03607 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -1.01959 0.00167 0.00000 0.02852 0.02865 -0.99095 D13 1.01959 -0.00167 0.00000 -0.02852 -0.02865 0.99095 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 2.12200 0.00167 0.00000 0.02852 0.02865 2.15065 D16 -2.12200 -0.00167 0.00000 -0.02852 -0.02865 -2.15065 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.00714 -0.00015 0.00000 -0.00601 -0.00603 -1.01317 D19 1.00714 0.00015 0.00000 0.00601 0.00603 1.01317 D20 1.03251 -0.00206 0.00000 -0.03604 -0.03604 0.99647 D21 -3.11622 -0.00221 0.00000 -0.04205 -0.04207 3.12489 D22 -1.10194 -0.00191 0.00000 -0.03004 -0.03001 -1.13195 D23 -1.03251 0.00206 0.00000 0.03604 0.03604 -0.99647 D24 1.10194 0.00191 0.00000 0.03004 0.03001 1.13195 D25 3.11622 0.00221 0.00000 0.04205 0.04207 -3.12489 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.01758 -0.00139 0.00000 -0.02371 -0.02366 -1.04124 D28 1.01758 0.00139 0.00000 0.02371 0.02366 1.04124 D29 1.00173 0.00046 0.00000 0.00945 0.00945 1.01118 D30 3.12574 -0.00093 0.00000 -0.01426 -0.01421 3.11153 D31 -1.12228 0.00185 0.00000 0.03316 0.03311 -1.08917 D32 -1.00173 -0.00046 0.00000 -0.00945 -0.00945 -1.01118 D33 1.12228 -0.00185 0.00000 -0.03316 -0.03311 1.08917 D34 -3.12574 0.00093 0.00000 0.01426 0.01421 -3.11153 Item Value Threshold Converged? Maximum Force 0.015986 0.000450 NO RMS Force 0.004115 0.000300 NO Maximum Displacement 0.082537 0.001800 NO RMS Displacement 0.020951 0.001200 NO Predicted change in Energy=-2.972518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004311 -0.000000 0.001561 2 6 0 0.008339 -0.000000 1.511930 3 6 0 1.152081 -0.000000 2.203701 4 1 0 1.181256 -0.000000 3.288526 5 1 0 2.114512 -0.000000 1.699017 6 6 0 -1.368574 0.000000 2.148074 7 6 0 -1.433507 0.000000 3.678915 8 6 0 -2.869907 0.000000 4.204077 9 1 0 -2.896310 0.000000 5.299373 10 1 0 -3.424163 0.882077 3.856997 11 1 0 -3.424163 -0.882077 3.856997 12 1 0 -0.902224 -0.877716 4.070082 13 1 0 -0.902224 0.877716 4.070082 14 1 0 -1.919794 0.875784 1.770884 15 1 0 -1.919794 -0.875784 1.770884 16 1 0 -0.518735 0.881315 -0.394728 17 1 0 1.019076 -0.000000 -0.408718 18 1 0 -0.518735 -0.881315 -0.394728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510374 0.000000 3 C 2.483304 1.336673 0.000000 4 H 3.491324 2.128856 1.085217 0.000000 5 H 2.708192 2.114466 1.086729 1.843232 0.000000 6 C 2.548006 1.516763 2.521268 2.793253 3.511913 7 C 3.948450 2.602834 2.976830 2.643744 4.063056 8 C 5.091393 3.941061 4.491981 4.153330 5.578508 9 H 6.039903 4.773019 5.096337 4.546432 6.170162 10 H 5.234204 4.249644 4.945044 4.723463 6.009314 11 H 5.234204 4.249644 4.945044 4.723463 6.009314 12 H 4.259702 2.853709 2.911002 2.392091 3.936118 13 H 4.259702 2.853709 2.911002 2.392091 3.936118 14 H 2.756752 2.133483 3.223467 3.561846 4.128896 15 H 2.756752 2.133483 3.223467 3.561846 4.128896 16 H 1.098790 2.165610 3.212503 4.151271 3.477711 17 H 1.094567 2.170363 2.615803 3.700800 2.375401 18 H 1.098790 2.165610 3.212503 4.151271 3.477711 6 7 8 9 10 6 C 0.000000 7 C 1.532217 0.000000 8 C 2.545810 1.529393 0.000000 9 H 3.502094 2.183044 1.095614 0.000000 10 H 2.814947 2.184602 1.098055 1.771196 0.000000 11 H 2.814947 2.184602 1.098055 1.771196 1.764153 12 H 2.163789 1.098025 2.158731 2.501584 3.082605 13 H 2.163789 1.098025 2.158731 2.501584 2.530930 14 H 1.101414 2.155007 2.755022 3.764415 2.571972 15 H 1.101414 2.155007 2.755022 3.764415 3.115296 16 H 2.822195 4.267094 5.239632 6.233167 5.149630 17 H 3.498294 4.766960 6.033413 6.921890 6.222280 18 H 2.822195 4.267094 5.239632 6.233167 5.443182 11 12 13 14 15 11 H 0.000000 12 H 2.530930 0.000000 13 H 3.082605 1.755432 0.000000 14 H 3.115296 3.065375 2.514312 0.000000 15 H 2.571972 2.514312 3.065375 1.751568 0.000000 16 H 5.443182 4.814124 4.481251 2.579316 3.120935 17 H 6.222280 4.951912 4.951912 3.762262 3.762262 18 H 5.149630 4.481251 4.814124 3.120935 2.579316 16 17 18 16 H 0.000000 17 H 1.772505 0.000000 18 H 1.762630 1.772505 0.000000 Stoichiometry C6H12 Framework group CS[SG(C6H4),X(H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.448190 -0.129559 0.000000 2 6 0 1.001254 -0.562695 0.000000 3 6 0 0.663084 -1.855883 0.000000 4 1 0 -0.368710 -2.192183 0.000000 5 1 0 1.420496 -2.635182 0.000000 6 6 0 0.000000 0.576628 0.000000 7 6 0 -1.486163 0.203790 0.000000 8 6 0 -2.397920 1.431691 0.000000 9 1 0 -3.455549 1.145702 0.000000 10 1 0 -2.222684 2.061736 0.882077 11 1 0 -2.222684 2.061736 -0.882077 12 1 0 -1.710198 -0.416760 -0.877716 13 1 0 -1.710198 -0.416760 0.877716 14 1 0 0.204968 1.212320 0.875784 15 1 0 0.204968 1.212320 -0.875784 16 1 0 2.679476 0.484550 0.881315 17 1 0 3.129964 -0.985865 0.000000 18 1 0 2.679476 0.484550 -0.881315 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5678506 1.7685808 1.4861103 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.2675370639 Hartrees. NAtoms= 18 NActive= 18 NUniq= 14 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.87D-03 NBF= 82 32 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 82 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/611640/Gau-27357.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 -0.000000 -0.001764 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=32775016. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.853246292 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000734707 0.000000000 -0.000519220 2 6 -0.000494960 0.000000000 -0.000084483 3 6 -0.000091764 0.000000000 0.000321999 4 1 -0.000229529 -0.000000000 0.000292325 5 1 0.000320880 -0.000000000 -0.000211406 6 6 0.001796716 0.000000000 0.001341603 7 6 0.001567708 -0.000000000 0.000377295 8 6 -0.002900841 0.000000000 -0.000664105 9 1 0.000090256 -0.000000000 0.000079263 10 1 0.000769861 0.000108051 0.000455010 11 1 0.000769861 -0.000108051 0.000455010 12 1 0.000038387 -0.000164166 -0.000324830 13 1 0.000038387 0.000164166 -0.000324830 14 1 -0.000800188 -0.000384957 -0.000824305 15 1 -0.000800188 0.000384957 -0.000824305 16 1 -0.000459695 -0.000160019 0.000066552 17 1 0.000110099 -0.000000000 0.000321874 18 1 -0.000459695 0.000160019 0.000066552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900841 RMS 0.000658041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001306351 RMS 0.000349771 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-03 DEPred=-2.97D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.0454D-01 5.9025D-01 Trust test= 1.01D+00 RLast= 1.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00301 0.00576 0.00617 0.01226 Eigenvalues --- 0.02845 0.02845 0.03469 0.03552 0.04770 Eigenvalues --- 0.05187 0.05376 0.05388 0.06991 0.07118 Eigenvalues --- 0.08286 0.10102 0.12184 0.13320 0.15708 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16069 0.21703 0.22006 0.24936 Eigenvalues --- 0.25012 0.28837 0.28963 0.30723 0.30842 Eigenvalues --- 0.31221 0.31369 0.32160 0.32421 0.32755 Eigenvalues --- 0.32867 0.33507 0.33507 0.33615 0.33681 Eigenvalues --- 0.33744 0.34425 0.56651 RFO step: Lambda=-6.58598413D-05 EMin= 2.85245555D-03 Quartic linear search produced a step of 0.03485. Iteration 1 RMS(Cart)= 0.00552596 RMS(Int)= 0.00001123 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 ClnCor: largest displacement from symmetrization is 3.70D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85419 0.00006 -0.00006 0.00026 0.00020 2.85439 R2 2.07641 0.00007 -0.00064 0.00071 0.00006 2.07648 R3 2.06843 -0.00002 -0.00125 0.00091 -0.00034 2.06809 R4 2.07641 0.00007 -0.00064 0.00071 0.00006 2.07648 R5 2.52595 0.00021 -0.00040 0.00069 0.00029 2.52623 R6 2.86627 -0.00062 0.00016 -0.00221 -0.00205 2.86422 R7 2.05076 0.00029 -0.00096 0.00162 0.00066 2.05143 R8 2.05362 0.00038 -0.00096 0.00192 0.00096 2.05458 R9 2.89547 0.00003 -0.00027 0.00034 0.00006 2.89554 R10 2.08137 0.00038 -0.00178 0.00265 0.00087 2.08224 R11 2.08137 0.00038 -0.00178 0.00265 0.00087 2.08224 R12 2.89013 0.00131 -0.00038 0.00496 0.00458 2.89472 R13 2.07497 0.00003 -0.00023 0.00029 0.00005 2.07502 R14 2.07497 0.00003 -0.00023 0.00029 0.00005 2.07502 R15 2.07041 0.00008 -0.00126 0.00122 -0.00004 2.07037 R16 2.07502 -0.00045 -0.00009 -0.00129 -0.00139 2.07364 R17 2.07502 -0.00045 -0.00009 -0.00129 -0.00139 2.07364 A1 1.94113 -0.00011 0.00040 -0.00160 -0.00120 1.93993 A2 1.95235 -0.00029 -0.00056 -0.00028 -0.00084 1.95150 A3 1.94113 -0.00011 0.00040 -0.00160 -0.00120 1.93993 A4 1.88192 0.00039 0.00026 0.00333 0.00359 1.88551 A5 1.86153 -0.00023 -0.00079 -0.00302 -0.00382 1.85771 A6 1.88192 0.00039 0.00026 0.00333 0.00359 1.88551 A7 2.11743 0.00054 0.00026 0.00201 0.00227 2.11970 A8 2.00092 0.00022 -0.00016 0.00102 0.00086 2.00178 A9 2.16483 -0.00075 -0.00010 -0.00303 -0.00313 2.16171 A10 2.14165 -0.00030 -0.00002 -0.00192 -0.00194 2.13971 A11 2.11466 0.00011 0.00007 0.00066 0.00073 2.11539 A12 2.02687 0.00019 -0.00004 0.00125 0.00121 2.02808 A13 2.04598 -0.00105 0.00024 -0.00324 -0.00301 2.04297 A14 1.88672 0.00027 0.00069 0.00103 0.00172 1.88843 A15 1.88672 0.00027 0.00069 0.00103 0.00172 1.88843 A16 1.89752 0.00067 0.00021 0.00481 0.00501 1.90254 A17 1.89752 0.00067 0.00021 0.00481 0.00501 1.90254 A18 1.83849 -0.00084 -0.00231 -0.00938 -0.01169 1.82680 A19 1.96370 0.00012 0.00061 -0.00040 0.00021 1.96391 A20 1.91285 -0.00023 -0.00045 -0.00231 -0.00276 1.91009 A21 1.91285 -0.00023 -0.00045 -0.00231 -0.00276 1.91009 A22 1.90933 0.00011 -0.00024 0.00175 0.00151 1.91084 A23 1.90933 0.00011 -0.00024 0.00175 0.00151 1.91084 A24 1.85245 0.00014 0.00078 0.00166 0.00243 1.85488 A25 1.94541 -0.00009 0.00023 -0.00260 -0.00238 1.94303 A26 1.94500 -0.00042 -0.00081 -0.00115 -0.00196 1.94304 A27 1.94500 -0.00042 -0.00081 -0.00115 -0.00196 1.94304 A28 1.87951 0.00009 -0.00033 -0.00082 -0.00116 1.87834 A29 1.87951 0.00009 -0.00033 -0.00082 -0.00116 1.87834 A30 1.86566 0.00081 0.00215 0.00694 0.00909 1.87475 D1 -2.10552 -0.00022 -0.00023 -0.00295 -0.00318 -2.10870 D2 1.03607 -0.00022 -0.00023 -0.00295 -0.00318 1.03289 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10552 0.00022 0.00023 0.00295 0.00318 2.10870 D6 -1.03607 0.00022 0.00023 0.00295 0.00318 -1.03289 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.99095 0.00036 0.00100 0.00495 0.00595 -0.98500 D13 0.99095 -0.00036 -0.00100 -0.00495 -0.00595 0.98500 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 2.15065 0.00036 0.00100 0.00495 0.00595 2.15660 D16 -2.15065 -0.00036 -0.00100 -0.00495 -0.00595 -2.15660 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.01317 0.00005 -0.00021 0.00032 0.00011 -1.01307 D19 1.01317 -0.00005 0.00021 -0.00032 -0.00011 1.01307 D20 0.99647 -0.00015 -0.00126 -0.00301 -0.00426 0.99221 D21 3.12489 -0.00010 -0.00147 -0.00269 -0.00416 3.12074 D22 -1.13195 -0.00019 -0.00105 -0.00333 -0.00437 -1.13632 D23 -0.99647 0.00015 0.00126 0.00301 0.00426 -0.99221 D24 1.13195 0.00019 0.00105 0.00333 0.00437 1.13632 D25 -3.12489 0.00010 0.00147 0.00269 0.00416 -3.12074 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.04124 -0.00023 -0.00082 -0.00362 -0.00444 -1.04568 D28 1.04124 0.00023 0.00082 0.00362 0.00444 1.04568 D29 1.01118 0.00014 0.00033 0.00198 0.00231 1.01349 D30 3.11153 -0.00009 -0.00050 -0.00164 -0.00213 3.10940 D31 -1.08917 0.00038 0.00115 0.00560 0.00675 -1.08242 D32 -1.01118 -0.00014 -0.00033 -0.00198 -0.00231 -1.01349 D33 1.08917 -0.00038 -0.00115 -0.00560 -0.00675 1.08242 D34 -3.11153 0.00009 0.00050 0.00164 0.00213 -3.10940 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.020183 0.001800 NO RMS Displacement 0.005527 0.001200 NO Predicted change in Energy=-3.718577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006128 -0.000000 0.000847 2 6 0 0.007176 -0.000000 1.511325 3 6 0 1.148100 -0.000000 2.208023 4 1 0 1.170575 -0.000000 3.293358 5 1 0 2.113482 -0.000000 1.707900 6 6 0 -1.369462 0.000000 2.145479 7 6 0 -1.431498 0.000000 3.676474 8 6 0 -2.869066 0.000000 4.205496 9 1 0 -2.890556 0.000000 5.300880 10 1 0 -3.420580 0.884450 3.862430 11 1 0 -3.420580 -0.884450 3.862430 12 1 0 -0.898716 -0.878539 4.063814 13 1 0 -0.898716 0.878539 4.063814 14 1 0 -1.924165 0.872230 1.763840 15 1 0 -1.924165 -0.872230 1.763840 16 1 0 -0.519193 0.880086 -0.395257 17 1 0 1.021877 -0.000000 -0.406507 18 1 0 -0.519193 -0.880086 -0.395257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510479 0.000000 3 C 2.485101 1.336823 0.000000 4 H 3.492359 2.128178 1.085568 0.000000 5 H 2.712004 2.115459 1.087238 1.844655 0.000000 6 C 2.547880 1.515679 2.518339 2.787367 3.510324 7 C 3.946771 2.599548 2.968277 2.630125 4.054894 8 C 5.093704 3.940980 4.486371 4.141340 5.573489 9 H 6.039961 4.770489 5.086895 4.530224 6.160349 10 H 5.237977 4.249641 4.938841 4.710074 6.004173 11 H 5.237977 4.249641 4.938841 4.710074 6.004173 12 H 4.254206 2.847396 2.899180 2.376426 3.923710 13 H 4.254206 2.847396 2.899180 2.376426 3.923710 14 H 2.755896 2.134157 3.224422 3.560566 4.131163 15 H 2.755896 2.134157 3.224422 3.560566 4.131163 16 H 1.098823 2.164872 3.214263 4.151596 3.482642 17 H 1.094387 2.169723 2.617575 3.702852 2.379562 18 H 1.098823 2.164872 3.214263 4.151596 3.482642 6 7 8 9 10 6 C 0.000000 7 C 1.532251 0.000000 8 C 2.548035 1.531819 0.000000 9 H 3.502896 2.183471 1.095594 0.000000 10 H 2.817314 2.184784 1.097321 1.769835 0.000000 11 H 2.817314 2.184784 1.097321 1.769835 1.768900 12 H 2.161814 1.098052 2.161986 2.503915 3.083583 13 H 2.161814 1.098052 2.161986 2.503915 2.529899 14 H 1.101875 2.159091 2.759585 3.768998 2.577496 15 H 1.101875 2.159091 2.759585 3.768998 3.119177 16 H 2.820079 4.264486 5.240551 6.232486 5.152277 17 H 3.497304 4.763379 6.034071 6.919638 6.224267 18 H 2.820079 4.264486 5.240551 6.232486 5.446056 11 12 13 14 15 11 H 0.000000 12 H 2.529899 0.000000 13 H 3.083583 1.757077 0.000000 14 H 3.119177 3.067021 2.518227 0.000000 15 H 2.577496 2.518227 3.067021 1.744460 0.000000 16 H 5.446056 4.808337 4.475193 2.575986 3.115486 17 H 6.224267 4.944115 4.944115 3.761695 3.761695 18 H 5.152277 4.475193 4.808337 3.115486 2.575986 16 17 18 16 H 0.000000 17 H 1.774704 0.000000 18 H 1.760172 1.774704 0.000000 Stoichiometry C6H12 Framework group CS[SG(C6H4),X(H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449855 -0.121866 0.000000 2 6 0 1.003626 -0.557721 0.000000 3 6 0 0.664886 -1.850915 0.000000 4 1 0 -0.368030 -2.184897 0.000000 5 1 0 1.421760 -2.631445 0.000000 6 6 0 0.000000 0.578068 -0.000000 7 6 0 -1.484037 0.196718 -0.000000 8 6 0 -2.404525 1.421124 -0.000000 9 1 0 -3.459720 1.126353 -0.000000 10 1 0 -2.234759 2.048054 0.884450 11 1 0 -2.234759 2.048054 -0.884450 12 1 0 -1.701596 -0.425019 -0.878539 13 1 0 -1.701596 -0.425019 0.878539 14 1 0 0.205788 1.219156 0.872230 15 1 0 0.205788 1.219156 -0.872230 16 1 0 2.677953 0.495250 0.880086 17 1 0 3.132387 -0.977337 0.000000 18 1 0 2.677953 0.495250 -0.880086 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5677251 1.7703599 1.4873131 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.3043922470 Hartrees. NAtoms= 18 NActive= 18 NUniq= 14 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.87D-03 NBF= 82 32 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 82 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/611640/Gau-27357.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 -0.001847 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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=32775016. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.853286207 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256133 -0.000000000 -0.000043343 2 6 -0.000256080 0.000000000 -0.000198900 3 6 0.000170686 -0.000000000 0.000085130 4 1 0.000009748 -0.000000000 -0.000065493 5 1 0.000014126 0.000000000 -0.000027417 6 6 0.000552295 0.000000000 0.000553497 7 6 0.000160647 0.000000000 -0.000038787 8 6 -0.000570730 -0.000000000 -0.000152592 9 1 0.000070785 0.000000000 0.000169449 10 1 0.000190974 -0.000037303 0.000036280 11 1 0.000190974 0.000037303 0.000036280 12 1 -0.000108031 0.000008945 -0.000061163 13 1 -0.000108031 -0.000008945 -0.000061163 14 1 -0.000216305 0.000121107 -0.000149705 15 1 -0.000216305 -0.000121107 -0.000149705 16 1 -0.000074875 0.000044445 0.000019888 17 1 0.000008868 -0.000000000 0.000027858 18 1 -0.000074875 -0.000044445 0.000019888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570730 RMS 0.000168306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299470 RMS 0.000087320 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-05 DEPred=-3.72D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8256D-02 Trust test= 1.07D+00 RLast= 2.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00285 0.00301 0.00576 0.00617 0.01225 Eigenvalues --- 0.02845 0.02845 0.03473 0.03540 0.04474 Eigenvalues --- 0.04867 0.05411 0.05414 0.06990 0.07087 Eigenvalues --- 0.08332 0.10044 0.12182 0.13320 0.15100 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16057 0.16103 0.21798 0.23117 0.24981 Eigenvalues --- 0.25995 0.28665 0.29004 0.30723 0.31110 Eigenvalues --- 0.31219 0.31387 0.32212 0.32452 0.32755 Eigenvalues --- 0.32945 0.33496 0.33507 0.33573 0.33617 Eigenvalues --- 0.33744 0.34318 0.56631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.86017912D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18248 -0.18248 Iteration 1 RMS(Cart)= 0.00136119 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 3.23D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85439 -0.00003 0.00004 -0.00012 -0.00008 2.85431 R2 2.07648 0.00006 0.00001 0.00019 0.00020 2.07667 R3 2.06809 -0.00000 -0.00006 0.00001 -0.00005 2.06804 R4 2.07648 0.00006 0.00001 0.00019 0.00020 2.07667 R5 2.52623 0.00016 0.00005 0.00026 0.00032 2.52655 R6 2.86422 0.00013 -0.00037 0.00073 0.00036 2.86458 R7 2.05143 -0.00006 0.00012 -0.00032 -0.00020 2.05122 R8 2.05458 0.00002 0.00018 -0.00008 0.00010 2.05468 R9 2.89554 -0.00007 0.00001 -0.00027 -0.00026 2.89528 R10 2.08224 0.00026 0.00016 0.00074 0.00090 2.08315 R11 2.08224 0.00026 0.00016 0.00074 0.00090 2.08315 R12 2.89472 0.00014 0.00084 -0.00010 0.00073 2.89545 R13 2.07502 -0.00008 0.00001 -0.00028 -0.00027 2.07475 R14 2.07502 -0.00008 0.00001 -0.00028 -0.00027 2.07475 R15 2.07037 0.00017 -0.00001 0.00054 0.00053 2.07091 R16 2.07364 -0.00014 -0.00025 -0.00025 -0.00050 2.07313 R17 2.07364 -0.00014 -0.00025 -0.00025 -0.00050 2.07313 A1 1.93993 -0.00006 -0.00022 -0.00028 -0.00050 1.93943 A2 1.95150 -0.00000 -0.00015 0.00021 0.00006 1.95156 A3 1.93993 -0.00006 -0.00022 -0.00028 -0.00050 1.93943 A4 1.88551 0.00005 0.00066 0.00001 0.00066 1.88617 A5 1.85771 0.00002 -0.00070 0.00036 -0.00034 1.85737 A6 1.88551 0.00005 0.00066 0.00001 0.00066 1.88617 A7 2.11970 -0.00019 0.00041 -0.00114 -0.00073 2.11897 A8 2.00178 0.00006 0.00016 0.00013 0.00029 2.00207 A9 2.16171 0.00013 -0.00057 0.00100 0.00043 2.16214 A10 2.13971 0.00003 -0.00035 0.00044 0.00009 2.13980 A11 2.11539 -0.00003 0.00013 -0.00031 -0.00017 2.11522 A12 2.02808 0.00000 0.00022 -0.00014 0.00008 2.02816 A13 2.04297 0.00030 -0.00055 0.00233 0.00178 2.04475 A14 1.88843 -0.00009 0.00031 -0.00035 -0.00004 1.88839 A15 1.88843 -0.00009 0.00031 -0.00035 -0.00004 1.88839 A16 1.90254 -0.00006 0.00091 -0.00080 0.00011 1.90265 A17 1.90254 -0.00006 0.00091 -0.00080 0.00011 1.90265 A18 1.82680 -0.00005 -0.00213 -0.00028 -0.00241 1.82439 A19 1.96391 0.00007 0.00004 0.00013 0.00017 1.96408 A20 1.91009 -0.00002 -0.00050 0.00021 -0.00030 1.90979 A21 1.91009 -0.00002 -0.00050 0.00021 -0.00030 1.90979 A22 1.91084 -0.00004 0.00028 -0.00060 -0.00033 1.91051 A23 1.91084 -0.00004 0.00028 -0.00060 -0.00033 1.91051 A24 1.85488 0.00006 0.00044 0.00069 0.00113 1.85601 A25 1.94303 -0.00006 -0.00043 -0.00027 -0.00070 1.94233 A26 1.94304 -0.00013 -0.00036 -0.00051 -0.00087 1.94216 A27 1.94304 -0.00013 -0.00036 -0.00051 -0.00087 1.94216 A28 1.87834 0.00008 -0.00021 0.00056 0.00034 1.87868 A29 1.87834 0.00008 -0.00021 0.00056 0.00034 1.87868 A30 1.87475 0.00017 0.00166 0.00027 0.00193 1.87668 D1 -2.10870 -0.00003 -0.00058 0.00004 -0.00054 -2.10924 D2 1.03289 -0.00003 -0.00058 0.00004 -0.00054 1.03235 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10870 0.00003 0.00058 -0.00004 0.00054 2.10924 D6 -1.03289 0.00003 0.00058 -0.00004 0.00054 -1.03235 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.98500 0.00007 0.00109 0.00034 0.00142 -0.98357 D13 0.98500 -0.00007 -0.00109 -0.00034 -0.00142 0.98357 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 2.15660 0.00007 0.00109 0.00034 0.00142 2.15802 D16 -2.15660 -0.00007 -0.00109 -0.00034 -0.00142 -2.15802 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.01307 -0.00002 0.00002 -0.00053 -0.00051 -1.01358 D19 1.01307 0.00002 -0.00002 0.00053 0.00051 1.01358 D20 0.99221 -0.00006 -0.00078 -0.00059 -0.00137 0.99084 D21 3.12074 -0.00008 -0.00076 -0.00112 -0.00188 3.11886 D22 -1.13632 -0.00004 -0.00080 -0.00006 -0.00086 -1.13718 D23 -0.99221 0.00006 0.00078 0.00059 0.00137 -0.99084 D24 1.13632 0.00004 0.00080 0.00006 0.00086 1.13718 D25 -3.12074 0.00008 0.00076 0.00112 0.00188 -3.11886 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.04568 -0.00002 -0.00081 0.00018 -0.00063 -1.04631 D28 1.04568 0.00002 0.00081 -0.00018 0.00063 1.04631 D29 1.01349 0.00001 0.00042 0.00007 0.00049 1.01398 D30 3.10940 -0.00001 -0.00039 0.00025 -0.00014 3.10926 D31 -1.08242 0.00003 0.00123 -0.00011 0.00113 -1.08129 D32 -1.01349 -0.00001 -0.00042 -0.00007 -0.00049 -1.01398 D33 1.08242 -0.00003 -0.00123 0.00011 -0.00113 1.08129 D34 -3.10940 0.00001 0.00039 -0.00025 0.00014 -3.10926 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.005736 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-1.930500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006305 -0.000000 0.000981 2 6 0 0.007961 0.000000 1.511416 3 6 0 1.149814 0.000000 2.206913 4 1 0 1.173610 0.000000 3.292113 5 1 0 2.114591 0.000000 1.705510 6 6 0 -1.368408 -0.000000 2.146604 7 6 0 -1.432101 0.000000 3.677395 8 6 0 -2.870516 -0.000000 4.205236 9 1 0 -2.892244 -0.000000 5.300898 10 1 0 -3.420612 0.884860 3.861804 11 1 0 -3.420612 -0.884860 3.861804 12 1 0 -0.900189 -0.878797 4.064942 13 1 0 -0.900189 0.878797 4.064942 14 1 0 -1.924102 0.871795 1.764034 15 1 0 -1.924102 -0.871795 1.764034 16 1 0 -0.519800 0.880060 -0.394433 17 1 0 1.021839 0.000000 -0.406834 18 1 0 -0.519800 -0.880060 -0.394433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510436 0.000000 3 C 2.484703 1.336991 0.000000 4 H 3.492012 2.128290 1.085461 0.000000 5 H 2.711142 2.115553 1.087291 1.844656 0.000000 6 C 2.548241 1.515868 2.518944 2.788198 3.510819 7 C 3.947787 2.601008 2.971296 2.634041 4.057999 8 C 5.094297 3.942373 4.489583 4.145932 5.576732 9 H 6.040753 4.771935 5.090282 4.535017 6.164026 10 H 5.237622 4.249990 4.940692 4.713216 6.005919 11 H 5.237622 4.249990 4.940692 4.713216 6.005919 12 H 4.255560 2.849125 2.902941 2.381216 3.927863 13 H 4.255560 2.849125 2.902941 2.381216 3.927863 14 H 2.755876 2.134645 3.225698 3.562425 4.132130 15 H 2.755876 2.134645 3.225698 3.562425 4.132130 16 H 1.098928 2.164555 3.213894 4.151237 3.481994 17 H 1.094360 2.169708 2.616878 3.702059 2.378256 18 H 1.098928 2.164555 3.213894 4.151237 3.481994 6 7 8 9 10 6 C 0.000000 7 C 1.532115 0.000000 8 C 2.548391 1.532206 0.000000 9 H 3.503091 2.183524 1.095877 0.000000 10 H 2.817167 2.184299 1.097054 1.770068 0.000000 11 H 2.817167 2.184299 1.097054 1.770068 1.769720 12 H 2.161373 1.097911 2.161980 2.503628 3.082902 13 H 2.161373 1.097911 2.161980 2.503628 2.528603 14 H 1.102353 2.159407 2.759564 3.769181 2.576888 15 H 1.102353 2.159407 2.759564 3.769181 3.118656 16 H 2.819842 4.264572 5.239974 6.232157 5.150756 17 H 3.497617 4.764740 6.035033 6.920856 6.224116 18 H 2.819842 4.264572 5.239974 6.232157 5.444741 11 12 13 14 15 11 H 0.000000 12 H 2.528603 0.000000 13 H 3.082902 1.757595 0.000000 14 H 3.118656 3.067107 2.518456 0.000000 15 H 2.576888 2.518456 3.067107 1.743590 0.000000 16 H 5.444741 4.808773 4.475569 2.575095 3.114488 17 H 6.224116 4.946034 4.946034 3.761817 3.761817 18 H 5.150756 4.475569 4.808773 3.114488 2.575095 16 17 18 16 H 0.000000 17 H 1.775193 0.000000 18 H 1.760119 1.775193 0.000000 Stoichiometry C6H12 Framework group CS[SG(C6H4),X(H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449659 -0.124999 -0.000000 2 6 0 1.003093 -0.559583 -0.000000 3 6 0 0.664123 -1.852890 -0.000000 4 1 0 -0.368709 -2.186783 0.000000 5 1 0 1.421055 -2.633438 -0.000000 6 6 0 0.000000 0.576928 -0.000000 7 6 0 -1.484801 0.199116 0.000000 8 6 0 -2.402840 1.425843 0.000000 9 1 0 -3.458744 1.132565 0.000000 10 1 0 -2.231518 2.051303 0.884860 11 1 0 -2.231518 2.051303 -0.884860 12 1 0 -1.703599 -0.421570 -0.878797 13 1 0 -1.703599 -0.421570 0.878797 14 1 0 0.207212 1.218972 0.871795 15 1 0 0.207212 1.218972 -0.871795 16 1 0 2.677659 0.492378 0.880060 17 1 0 3.131482 -0.981002 -0.000000 18 1 0 2.677659 0.492378 -0.880060 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5670582 1.7691765 1.4864587 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.2677538163 Hartrees. NAtoms= 18 NActive= 18 NUniq= 14 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.87D-03 NBF= 82 32 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 82 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/611640/Gau-27357.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000664 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32775016. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -235.853287805 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021652 0.000000000 -0.000011113 2 6 -0.000093851 -0.000000000 0.000043770 3 6 -0.000015756 0.000000000 -0.000007050 4 1 -0.000009647 -0.000000000 0.000035886 5 1 -0.000018865 -0.000000000 0.000001756 6 6 0.000045724 -0.000000000 0.000012564 7 6 0.000092844 -0.000000000 -0.000079780 8 6 -0.000045447 -0.000000000 0.000022694 9 1 0.000031788 0.000000000 -0.000018393 10 1 -0.000006613 -0.000008233 -0.000012968 11 1 -0.000006613 0.000008233 -0.000012968 12 1 0.000004273 0.000003544 0.000018468 13 1 0.000004273 -0.000003544 0.000018468 14 1 0.000018358 0.000025673 0.000000690 15 1 0.000018358 -0.000025673 0.000000690 16 1 0.000009841 0.000006821 -0.000009511 17 1 -0.000016856 -0.000000000 0.000006308 18 1 0.000009841 -0.000006821 -0.000009511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093851 RMS 0.000026738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162039 RMS 0.000027756 Search for a local minimum. Step number 4 out of a maximum of 91 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= -1.60D-06 DEPred=-1.93D-06 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-03 DXNew= 8.4853D-01 2.0884D-02 Trust test= 8.28D-01 RLast= 6.96D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00285 0.00301 0.00576 0.00617 0.01225 Eigenvalues --- 0.02845 0.02845 0.03475 0.03526 0.04555 Eigenvalues --- 0.04971 0.05420 0.05425 0.06990 0.07145 Eigenvalues --- 0.08357 0.10005 0.12181 0.13333 0.14556 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16056 0.16133 0.21877 0.23147 0.24804 Eigenvalues --- 0.26705 0.28151 0.29142 0.30361 0.30723 Eigenvalues --- 0.31217 0.31900 0.32353 0.32679 0.32755 Eigenvalues --- 0.32967 0.33507 0.33560 0.33566 0.33744 Eigenvalues --- 0.34074 0.35882 0.56722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.23556818D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89250 0.11427 -0.00677 Iteration 1 RMS(Cart)= 0.00036118 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.05D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85431 0.00002 0.00001 0.00005 0.00006 2.85437 R2 2.07667 0.00000 -0.00002 0.00004 0.00001 2.07669 R3 2.06804 -0.00002 0.00000 -0.00006 -0.00005 2.06799 R4 2.07667 0.00000 -0.00002 0.00004 0.00001 2.07669 R5 2.52655 -0.00002 -0.00003 0.00001 -0.00002 2.52652 R6 2.86458 -0.00016 -0.00005 -0.00038 -0.00043 2.86414 R7 2.05122 0.00004 0.00003 0.00005 0.00008 2.05130 R8 2.05468 -0.00002 -0.00000 -0.00005 -0.00005 2.05463 R9 2.89528 -0.00007 0.00003 -0.00025 -0.00023 2.89505 R10 2.08315 0.00001 -0.00009 0.00014 0.00005 2.08320 R11 2.08315 0.00001 -0.00009 0.00014 0.00005 2.08320 R12 2.89545 0.00002 -0.00005 0.00011 0.00006 2.89551 R13 2.07475 0.00001 0.00003 -0.00003 0.00000 2.07475 R14 2.07475 0.00001 0.00003 -0.00003 0.00000 2.07475 R15 2.07091 -0.00002 -0.00006 0.00002 -0.00004 2.07087 R16 2.07313 0.00000 0.00004 -0.00005 -0.00001 2.07312 R17 2.07313 0.00000 0.00004 -0.00005 -0.00001 2.07312 A1 1.93943 0.00001 0.00005 0.00004 0.00008 1.93951 A2 1.95156 -0.00001 -0.00001 -0.00008 -0.00009 1.95147 A3 1.93943 0.00001 0.00005 0.00004 0.00008 1.93951 A4 1.88617 -0.00001 -0.00005 -0.00003 -0.00008 1.88610 A5 1.85737 0.00000 0.00001 0.00007 0.00008 1.85745 A6 1.88617 -0.00001 -0.00005 -0.00003 -0.00008 1.88610 A7 2.11897 0.00005 0.00009 0.00004 0.00013 2.11911 A8 2.00207 0.00004 -0.00003 0.00017 0.00015 2.00222 A9 2.16214 -0.00009 -0.00007 -0.00021 -0.00028 2.16186 A10 2.13980 -0.00001 -0.00002 -0.00002 -0.00004 2.13976 A11 2.11522 -0.00000 0.00002 -0.00004 -0.00002 2.11521 A12 2.02816 0.00001 -0.00000 0.00006 0.00006 2.02822 A13 2.04475 -0.00006 -0.00021 -0.00003 -0.00024 2.04451 A14 1.88839 0.00001 0.00002 -0.00007 -0.00005 1.88834 A15 1.88839 0.00001 0.00002 -0.00007 -0.00005 1.88834 A16 1.90265 0.00002 0.00002 0.00004 0.00007 1.90271 A17 1.90265 0.00002 0.00002 0.00004 0.00007 1.90271 A18 1.82439 0.00001 0.00018 0.00009 0.00027 1.82466 A19 1.96408 -0.00005 -0.00002 -0.00017 -0.00018 1.96390 A20 1.90979 0.00002 0.00001 0.00014 0.00015 1.90994 A21 1.90979 0.00002 0.00001 0.00014 0.00015 1.90994 A22 1.91051 0.00001 0.00005 -0.00008 -0.00003 1.91048 A23 1.91051 0.00001 0.00005 -0.00008 -0.00003 1.91048 A24 1.85601 -0.00001 -0.00010 0.00006 -0.00005 1.85597 A25 1.94233 -0.00004 0.00006 -0.00028 -0.00022 1.94210 A26 1.94216 0.00001 0.00008 -0.00007 0.00001 1.94217 A27 1.94216 0.00001 0.00008 -0.00007 0.00001 1.94217 A28 1.87868 0.00002 -0.00004 0.00019 0.00015 1.87883 A29 1.87868 0.00002 -0.00004 0.00019 0.00015 1.87883 A30 1.87668 -0.00001 -0.00015 0.00008 -0.00007 1.87661 D1 -2.10924 0.00001 0.00004 0.00007 0.00010 -2.10914 D2 1.03235 0.00001 0.00004 0.00007 0.00010 1.03246 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10924 -0.00001 -0.00004 -0.00007 -0.00010 2.10914 D6 -1.03235 -0.00001 -0.00004 -0.00007 -0.00010 -1.03246 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.98357 -0.00001 -0.00011 -0.00002 -0.00013 -0.98371 D13 0.98357 0.00001 0.00011 0.00002 0.00013 0.98371 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.15802 -0.00001 -0.00011 -0.00002 -0.00013 2.15789 D16 -2.15802 0.00001 0.00011 0.00002 0.00013 -2.15789 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.01358 -0.00000 0.00006 -0.00011 -0.00006 -1.01363 D19 1.01358 0.00000 -0.00006 0.00011 0.00006 1.01363 D20 0.99084 0.00002 0.00012 0.00008 0.00019 0.99103 D21 3.11886 0.00001 0.00017 -0.00004 0.00014 3.11899 D22 -1.13718 0.00002 0.00006 0.00019 0.00025 -1.13693 D23 -0.99084 -0.00002 -0.00012 -0.00008 -0.00019 -0.99103 D24 1.13718 -0.00002 -0.00006 -0.00019 -0.00025 1.13693 D25 -3.11886 -0.00001 -0.00017 0.00004 -0.00014 -3.11899 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.04631 0.00000 0.00004 -0.00000 0.00004 -1.04628 D28 1.04631 -0.00000 -0.00004 0.00000 -0.00004 1.04628 D29 1.01398 -0.00000 -0.00004 -0.00001 -0.00005 1.01394 D30 3.10926 -0.00000 0.00000 -0.00001 -0.00001 3.10925 D31 -1.08129 -0.00001 -0.00008 -0.00001 -0.00008 -1.08138 D32 -1.01398 0.00000 0.00004 0.00001 0.00005 -1.01394 D33 1.08129 0.00001 0.00008 0.00001 0.00008 1.08138 D34 -3.10926 0.00000 -0.00000 0.00001 0.00001 -3.10925 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.117597D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.337 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5159 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0873 -DE/DX = 0.0 ! ! R9 R(6,7) 1.5321 -DE/DX = -0.0001 ! ! R10 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R11 R(6,15) 1.1024 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5322 -DE/DX = 0.0 ! ! R13 R(7,12) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,13) 1.0979 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0959 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.1212 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.8164 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1212 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.0697 -DE/DX = 0.0 ! ! A5 A(16,1,18) 106.4197 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.0697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4082 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.7103 -DE/DX = 0.0 ! ! A9 A(3,2,6) 123.8815 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 122.6016 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.1933 -DE/DX = 0.0 ! ! A12 A(4,3,5) 116.2051 -DE/DX = 0.0 ! ! A13 A(2,6,7) 117.1557 -DE/DX = -0.0001 ! ! A14 A(2,6,14) 108.197 -DE/DX = 0.0 ! ! A15 A(2,6,15) 108.197 -DE/DX = 0.0 ! ! A16 A(7,6,14) 109.0136 -DE/DX = 0.0 ! ! A17 A(7,6,15) 109.0136 -DE/DX = 0.0 ! ! A18 A(14,6,15) 104.5299 -DE/DX = 0.0 ! ! A19 A(6,7,8) 112.5337 -DE/DX = 0.0 ! ! A20 A(6,7,12) 109.423 -DE/DX = 0.0 ! ! A21 A(6,7,13) 109.423 -DE/DX = 0.0 ! ! A22 A(8,7,12) 109.4642 -DE/DX = 0.0 ! ! A23 A(8,7,13) 109.4642 -DE/DX = 0.0 ! ! A24 A(12,7,13) 106.3418 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.2872 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.2778 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.2778 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.6407 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.6407 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.5258 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -120.8504 -DE/DX = 0.0 ! ! D2 D(16,1,2,6) 59.1496 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 120.8504 -DE/DX = 0.0 ! ! D6 D(18,1,2,6) -59.1496 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,6,14) -56.3547 -DE/DX = 0.0 ! ! D13 D(1,2,6,15) 56.3547 -DE/DX = 0.0 ! ! D14 D(3,2,6,7) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,6,14) 123.6453 -DE/DX = 0.0 ! ! D16 D(3,2,6,15) -123.6453 -DE/DX = 0.0 ! ! D17 D(2,6,7,8) 180.0 -DE/DX = 0.0 ! ! D18 D(2,6,7,12) -58.0737 -DE/DX = 0.0 ! ! D19 D(2,6,7,13) 58.0737 -DE/DX = 0.0 ! ! D20 D(14,6,7,8) 56.7709 -DE/DX = 0.0 ! ! D21 D(14,6,7,12) 178.6973 -DE/DX = 0.0 ! ! D22 D(14,6,7,13) -65.1554 -DE/DX = 0.0 ! ! D23 D(15,6,7,8) -56.7709 -DE/DX = 0.0 ! ! D24 D(15,6,7,12) 65.1554 -DE/DX = 0.0 ! ! D25 D(15,6,7,13) -178.6973 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -59.9494 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 59.9494 -DE/DX = 0.0 ! ! D29 D(12,7,8,9) 58.097 -DE/DX = 0.0 ! ! D30 D(12,7,8,10) 178.1476 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) -61.9536 -DE/DX = 0.0 ! ! D32 D(13,7,8,9) -58.097 -DE/DX = 0.0 ! ! D33 D(13,7,8,10) 61.9536 -DE/DX = 0.0 ! ! D34 D(13,7,8,11) -178.1476 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006305 -0.000000 0.000981 2 6 0 0.007961 0.000000 1.511416 3 6 0 1.149814 0.000000 2.206913 4 1 0 1.173610 0.000000 3.292113 5 1 0 2.114591 0.000000 1.705510 6 6 0 -1.368408 -0.000000 2.146604 7 6 0 -1.432101 0.000000 3.677395 8 6 0 -2.870516 -0.000000 4.205236 9 1 0 -2.892244 -0.000000 5.300898 10 1 0 -3.420612 0.884860 3.861804 11 1 0 -3.420612 -0.884860 3.861804 12 1 0 -0.900189 -0.878797 4.064942 13 1 0 -0.900189 0.878797 4.064942 14 1 0 -1.924102 0.871795 1.764034 15 1 0 -1.924102 -0.871795 1.764034 16 1 0 -0.519800 0.880060 -0.394433 17 1 0 1.021839 0.000000 -0.406834 18 1 0 -0.519800 -0.880060 -0.394433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510436 0.000000 3 C 2.484703 1.336991 0.000000 4 H 3.492012 2.128290 1.085461 0.000000 5 H 2.711142 2.115553 1.087291 1.844656 0.000000 6 C 2.548241 1.515868 2.518944 2.788198 3.510819 7 C 3.947787 2.601008 2.971296 2.634041 4.057999 8 C 5.094297 3.942373 4.489583 4.145932 5.576732 9 H 6.040753 4.771935 5.090282 4.535017 6.164026 10 H 5.237622 4.249990 4.940692 4.713216 6.005919 11 H 5.237622 4.249990 4.940692 4.713216 6.005919 12 H 4.255560 2.849125 2.902941 2.381216 3.927863 13 H 4.255560 2.849125 2.902941 2.381216 3.927863 14 H 2.755876 2.134645 3.225698 3.562425 4.132130 15 H 2.755876 2.134645 3.225698 3.562425 4.132130 16 H 1.098928 2.164555 3.213894 4.151237 3.481994 17 H 1.094360 2.169708 2.616878 3.702059 2.378256 18 H 1.098928 2.164555 3.213894 4.151237 3.481994 6 7 8 9 10 6 C 0.000000 7 C 1.532115 0.000000 8 C 2.548391 1.532206 0.000000 9 H 3.503091 2.183524 1.095877 0.000000 10 H 2.817167 2.184299 1.097054 1.770068 0.000000 11 H 2.817167 2.184299 1.097054 1.770068 1.769720 12 H 2.161373 1.097911 2.161980 2.503628 3.082902 13 H 2.161373 1.097911 2.161980 2.503628 2.528603 14 H 1.102353 2.159407 2.759564 3.769181 2.576888 15 H 1.102353 2.159407 2.759564 3.769181 3.118656 16 H 2.819842 4.264572 5.239974 6.232157 5.150756 17 H 3.497617 4.764740 6.035033 6.920856 6.224116 18 H 2.819842 4.264572 5.239974 6.232157 5.444741 11 12 13 14 15 11 H 0.000000 12 H 2.528603 0.000000 13 H 3.082902 1.757595 0.000000 14 H 3.118656 3.067107 2.518456 0.000000 15 H 2.576888 2.518456 3.067107 1.743590 0.000000 16 H 5.444741 4.808773 4.475569 2.575095 3.114488 17 H 6.224116 4.946034 4.946034 3.761817 3.761817 18 H 5.150756 4.475569 4.808773 3.114488 2.575095 16 17 18 16 H 0.000000 17 H 1.775193 0.000000 18 H 1.760119 1.775193 0.000000 Stoichiometry C6H12 Framework group CS[SG(C6H4),X(H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449659 -0.124999 -0.000000 2 6 0 1.003093 -0.559583 -0.000000 3 6 0 0.664123 -1.852890 -0.000000 4 1 0 -0.368709 -2.186783 -0.000000 5 1 0 1.421055 -2.633438 -0.000000 6 6 0 0.000000 0.576928 0.000000 7 6 0 -1.484801 0.199116 0.000000 8 6 0 -2.402840 1.425843 0.000000 9 1 0 -3.458744 1.132565 0.000000 10 1 0 -2.231518 2.051303 0.884860 11 1 0 -2.231518 2.051303 -0.884860 12 1 0 -1.703599 -0.421570 -0.878797 13 1 0 -1.703599 -0.421570 0.878797 14 1 0 0.207212 1.218972 0.871795 15 1 0 0.207212 1.218972 -0.871795 16 1 0 2.677659 0.492378 0.880060 17 1 0 3.131482 -0.981002 -0.000000 18 1 0 2.677659 0.492378 -0.880060 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5670582 1.7691765 1.4864587 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18923 -10.18198 -10.17889 -10.17679 -10.17280 Alpha occ. eigenvalues -- -10.16451 -0.81051 -0.75907 -0.68011 -0.67204 Alpha occ. eigenvalues -- -0.59245 -0.51508 -0.46177 -0.45576 -0.43008 Alpha occ. eigenvalues -- -0.41305 -0.39567 -0.37626 -0.37175 -0.35845 Alpha occ. eigenvalues -- -0.33228 -0.32836 -0.31589 -0.23897 Alpha virt. eigenvalues -- 0.03231 0.09359 0.11425 0.13324 0.14490 Alpha virt. eigenvalues -- 0.14528 0.15943 0.17943 0.17956 0.18823 Alpha virt. eigenvalues -- 0.19841 0.20226 0.20627 0.24001 0.25530 Alpha virt. eigenvalues -- 0.27661 0.32283 0.37843 0.50082 0.51778 Alpha virt. eigenvalues -- 0.53552 0.55183 0.55198 0.57512 0.59764 Alpha virt. eigenvalues -- 0.64334 0.65817 0.66896 0.68061 0.70193 Alpha virt. eigenvalues -- 0.72515 0.74158 0.79261 0.82199 0.85258 Alpha virt. eigenvalues -- 0.86497 0.86533 0.88821 0.89422 0.91539 Alpha virt. eigenvalues -- 0.92461 0.94089 0.95298 0.96422 0.98370 Alpha virt. eigenvalues -- 0.99396 1.00857 1.06692 1.12708 1.17444 Alpha virt. eigenvalues -- 1.24886 1.37666 1.39938 1.41664 1.48948 Alpha virt. eigenvalues -- 1.56211 1.64724 1.68817 1.80779 1.81648 Alpha virt. eigenvalues -- 1.85359 1.92143 1.92182 1.95937 1.97296 Alpha virt. eigenvalues -- 2.00076 2.00937 2.05199 2.11267 2.16174 Alpha virt. eigenvalues -- 2.21862 2.22422 2.32086 2.32831 2.33579 Alpha virt. eigenvalues -- 2.34800 2.44297 2.47718 2.48170 2.60198 Alpha virt. eigenvalues -- 2.61676 2.66401 2.91532 2.97628 4.10379 Alpha virt. eigenvalues -- 4.17240 4.21212 4.32140 4.40174 4.57453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176830 0.375599 -0.051701 0.006841 -0.013980 -0.073347 2 C 0.375599 4.549385 0.703541 -0.025395 -0.021473 0.392829 3 C -0.051701 0.703541 5.100009 0.357951 0.353420 -0.053487 4 H 0.006841 -0.025395 0.357951 0.577550 -0.045927 -0.015906 5 H -0.013980 -0.021473 0.353420 -0.045927 0.586934 0.006976 6 C -0.073347 0.392829 -0.053487 -0.015906 0.006976 5.077805 7 C 0.004067 -0.030796 -0.008694 0.006195 -0.000053 0.378811 8 C -0.000137 0.003189 0.000528 -0.000141 -0.000004 -0.041129 9 H 0.000002 -0.000100 -0.000001 0.000015 -0.000000 0.003958 10 H -0.000001 0.000050 -0.000003 0.000005 0.000000 -0.004625 11 H -0.000001 0.000050 -0.000003 0.000005 0.000000 -0.004625 12 H 0.000044 -0.002417 0.001641 0.001999 -0.000021 -0.038715 13 H 0.000044 -0.002417 0.001641 0.001999 -0.000021 -0.038715 14 H -0.002408 -0.036829 0.000527 0.000206 -0.000169 0.359311 15 H -0.002408 -0.036829 0.000527 0.000206 -0.000169 0.359311 16 H 0.363038 -0.032187 0.000002 -0.000197 0.000205 -0.002021 17 H 0.363155 -0.025652 -0.004962 -0.000017 0.007012 0.004502 18 H 0.363038 -0.032187 0.000002 -0.000197 0.000205 -0.002021 7 8 9 10 11 12 1 C 0.004067 -0.000137 0.000002 -0.000001 -0.000001 0.000044 2 C -0.030796 0.003189 -0.000100 0.000050 0.000050 -0.002417 3 C -0.008694 0.000528 -0.000001 -0.000003 -0.000003 0.001641 4 H 0.006195 -0.000141 0.000015 0.000005 0.000005 0.001999 5 H -0.000053 -0.000004 -0.000000 0.000000 0.000000 -0.000021 6 C 0.378811 -0.041129 0.003958 -0.004625 -0.004625 -0.038715 7 C 4.956927 0.365641 -0.027617 -0.034106 -0.034106 0.378303 8 C 0.365641 5.072024 0.373006 0.376697 0.376697 -0.038217 9 H -0.027617 0.373006 0.575196 -0.031184 -0.031184 -0.002631 10 H -0.034106 0.376697 -0.031184 0.579135 -0.032841 0.005131 11 H -0.034106 0.376697 -0.031184 -0.032841 0.579135 -0.004557 12 H 0.378303 -0.038217 -0.002631 0.005131 -0.004557 0.602059 13 H 0.378303 -0.038217 -0.002631 -0.004557 0.005131 -0.041927 14 H -0.037838 -0.003316 -0.000037 0.005018 -0.000351 0.006132 15 H -0.037838 -0.003316 -0.000037 -0.000351 0.005018 -0.006363 16 H 0.000017 -0.000000 0.000000 -0.000001 0.000001 0.000009 17 H -0.000135 0.000001 -0.000000 0.000000 0.000000 0.000002 18 H 0.000017 -0.000000 0.000000 0.000001 -0.000001 -0.000016 13 14 15 16 17 18 1 C 0.000044 -0.002408 -0.002408 0.363038 0.363155 0.363038 2 C -0.002417 -0.036829 -0.036829 -0.032187 -0.025652 -0.032187 3 C 0.001641 0.000527 0.000527 0.000002 -0.004962 0.000002 4 H 0.001999 0.000206 0.000206 -0.000197 -0.000017 -0.000197 5 H -0.000021 -0.000169 -0.000169 0.000205 0.007012 0.000205 6 C -0.038715 0.359311 0.359311 -0.002021 0.004502 -0.002021 7 C 0.378303 -0.037838 -0.037838 0.000017 -0.000135 0.000017 8 C -0.038217 -0.003316 -0.003316 -0.000000 0.000001 -0.000000 9 H -0.002631 -0.000037 -0.000037 0.000000 -0.000000 0.000000 10 H -0.004557 0.005018 -0.000351 -0.000001 0.000000 0.000001 11 H 0.005131 -0.000351 0.005018 0.000001 0.000000 -0.000001 12 H -0.041927 0.006132 -0.006363 0.000009 0.000002 -0.000016 13 H 0.602059 -0.006363 0.006132 -0.000016 0.000002 0.000009 14 H -0.006363 0.617869 -0.044187 0.004967 -0.000050 -0.000751 15 H 0.006132 -0.044187 0.617869 -0.000751 -0.000050 0.004967 16 H -0.000016 0.004967 -0.000751 0.581796 -0.028036 -0.037672 17 H 0.000002 -0.000050 -0.000050 -0.028036 0.560673 -0.028036 18 H 0.000009 -0.000751 0.004967 -0.037672 -0.028036 0.581796 Mulliken charges: 1 1 C -0.508675 2 C 0.221640 3 C -0.400941 4 H 0.134807 5 H 0.127063 6 C -0.308913 7 C -0.257098 8 C -0.443307 9 H 0.143247 10 H 0.141633 11 H 0.141633 12 H 0.139543 13 H 0.139543 14 H 0.138270 15 H 0.138270 16 H 0.150845 17 H 0.151594 18 H 0.150845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055390 2 C 0.221640 3 C -0.139071 6 C -0.032372 7 C 0.021987 8 C -0.016794 Electronic spatial extent (au): = 860.0387 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= 0.4738 Z= -0.0000 Tot= 0.4759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6827 YY= -39.7851 ZZ= -40.5988 XY= 0.4858 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0062 YY= -0.0962 ZZ= -0.9099 XY= 0.4858 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6315 YYY= -2.1340 ZZZ= 0.0000 XYY= 1.5917 XXY= -2.6660 XXZ= 0.0000 XZZ= -0.9454 YZZ= 3.5296 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -760.5515 YYYY= -350.0324 ZZZZ= -69.3964 XXXY= 121.4525 XXXZ= -0.0000 YYYX= 121.4272 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -184.3698 XXZZ= -139.5449 YYZZ= -72.1684 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 43.9803 N-N= 2.342677538163D+02 E-N=-1.012985763215D+03 KE= 2.334313739699D+02 Symmetry A' KE= 2.234756047542D+02 Symmetry A" KE= 9.955769215649D+00 B after Tr= -0.005836 0.000000 -0.002079 Rot= 1.000000 -0.000000 -0.000437 0.000000 Ang= -0.05 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 C,2,B5,3,A4,4,D3,0 C,6,B6,2,A5,3,D4,0 C,7,B7,6,A6,2,D5,0 H,8,B8,7,A7,6,D6,0 H,8,B9,7,A8,6,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,2,D9,0 H,7,B12,6,A11,2,D10,0 H,6,B13,2,A12,3,D11,0 H,6,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.51043564 B2=1.33699055 B3=1.08546096 B4=1.08729074 B5=1.51586798 B6=1.53211468 B7=1.53220614 B8=1.0958771 B9=1.09705424 B10=1.09705424 B11=1.09791083 B12=1.09791083 B13=1.10235324 B14=1.10235324 B15=1.09892848 B16=1.09435982 B17=1.09892848 A1=121.40822825 A2=122.60157426 A3=121.19329569 A4=123.88148527 A5=117.15571851 A6=112.5337434 A7=111.28717356 A8=111.27784382 A9=111.27784382 A10=109.42302843 A11=109.42302843 A12=108.19703813 A13=108.19703813 A14=111.12124824 A15=111.8164152 A16=111.12124824 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=-59.94938432 D8=59.94938432 D9=-58.07367127 D10=58.07367127 D11=123.64534198 D12=-123.64534198 D13=-120.85043194 D14=0. D15=120.85043194 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H12\BESSELMAN\25-May-2021\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12 2-methyl-1-pent ene\\0,1\C,0.0063048694,0.,0.0009813397\C,0.0079612688,0.,1.5114160759 \C,1.1498139675,0.,2.2069131312\H,1.1736102,0.,3.2921132261\H,2.114591 4445,0.,1.7055095304\C,-1.3684076975,0.,2.1466043895\C,-1.4321011053,0 .,3.6773945563\C,-2.8705164928,0.,4.2052362376\H,-2.8922435235,0.,5.30 08979343\H,-3.4206122179,0.8848597596,3.8618037108\H,-3.4206122179,-0. 8848597596,3.8618037108\H,-0.9001888888,-0.8787972859,4.0649418555\H,- 0.9001888888,0.8787972859,4.0649418555\H,-1.9241020693,0.8717950303,1. 7640343209\H,-1.9241020693,-0.8717950303,1.7640343209\H,-0.5198002925, 0.8800595205,-0.3944328863\H,1.0218393591,0.,-0.4068337102\H,-0.519800 2925,-0.8800595205,-0.3944328863\\Version=ES64L-G16RevC.01\State=1-A'\ HF=-235.8532878\RMSD=6.659e-09\RMSF=2.674e-05\Dipole=-0.1735502,0.,-0. 0702157\Quadrupole=-0.2025823,-0.6765249,0.8791072,0.,0.0767379,0.\PG= CS [SG(C6H4),X(H8)]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 4 minutes 19.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 08:40:31 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611640/Gau-27357.chk" ------------------------ C6H12 2-methyl-1-pentene ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0063048694,0.,0.0009813397 C,0,0.0079612688,0.,1.5114160759 C,0,1.1498139675,0.,2.2069131312 H,0,1.1736102,0.,3.2921132261 H,0,2.1145914445,0.,1.7055095304 C,0,-1.3684076975,0.,2.1466043895 C,0,-1.4321011053,0.,3.6773945563 C,0,-2.8705164928,0.,4.2052362376 H,0,-2.8922435235,0.,5.3008979343 H,0,-3.4206122179,0.8848597596,3.8618037108 H,0,-3.4206122179,-0.8848597596,3.8618037108 H,0,-0.9001888888,-0.8787972859,4.0649418555 H,0,-0.9001888888,0.8787972859,4.0649418555 H,0,-1.9241020693,0.8717950303,1.7640343209 H,0,-1.9241020693,-0.8717950303,1.7640343209 H,0,-0.5198002925,0.8800595205,-0.3944328863 H,0,1.0218393591,0.,-0.4068337102 H,0,-0.5198002925,-0.8800595205,-0.3944328863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.337 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5159 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.5321 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(6,15) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5322 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.0979 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0959 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.1212 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.8164 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.1212 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 108.0697 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 106.4197 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 108.0697 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4082 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.7103 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 123.8815 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.6016 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 121.1933 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 116.2051 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 117.1557 calculate D2E/DX2 analytically ! ! A14 A(2,6,14) 108.197 calculate D2E/DX2 analytically ! ! A15 A(2,6,15) 108.197 calculate D2E/DX2 analytically ! ! A16 A(7,6,14) 109.0136 calculate D2E/DX2 analytically ! ! A17 A(7,6,15) 109.0136 calculate D2E/DX2 analytically ! ! A18 A(14,6,15) 104.5299 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 112.5337 calculate D2E/DX2 analytically ! ! A20 A(6,7,12) 109.423 calculate D2E/DX2 analytically ! ! A21 A(6,7,13) 109.423 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 109.4642 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 109.4642 calculate D2E/DX2 analytically ! ! A24 A(12,7,13) 106.3418 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.2872 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 111.2778 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 111.2778 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.6407 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.6407 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.5258 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -120.8504 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,6) 59.1496 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 120.8504 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,6) -59.1496 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,14) -56.3547 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,15) 56.3547 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,6,14) 123.6453 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,15) -123.6453 calculate D2E/DX2 analytically ! ! D17 D(2,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,6,7,12) -58.0737 calculate D2E/DX2 analytically ! ! D19 D(2,6,7,13) 58.0737 calculate D2E/DX2 analytically ! ! D20 D(14,6,7,8) 56.7709 calculate D2E/DX2 analytically ! ! D21 D(14,6,7,12) 178.6973 calculate D2E/DX2 analytically ! ! D22 D(14,6,7,13) -65.1554 calculate D2E/DX2 analytically ! ! D23 D(15,6,7,8) -56.7709 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,12) 65.1554 calculate D2E/DX2 analytically ! ! D25 D(15,6,7,13) -178.6973 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,10) -59.9494 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,11) 59.9494 calculate D2E/DX2 analytically ! ! D29 D(12,7,8,9) 58.097 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,10) 178.1476 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,11) -61.9536 calculate D2E/DX2 analytically ! ! D32 D(13,7,8,9) -58.097 calculate D2E/DX2 analytically ! ! D33 D(13,7,8,10) 61.9536 calculate D2E/DX2 analytically ! ! D34 D(13,7,8,11) -178.1476 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 0.006305 -0.000000 0.000981 2 6 0 0.007961 0.000000 1.511416 3 6 0 1.149814 0.000000 2.206913 4 1 0 1.173610 0.000000 3.292113 5 1 0 2.114591 0.000000 1.705510 6 6 0 -1.368408 -0.000000 2.146604 7 6 0 -1.432101 0.000000 3.677395 8 6 0 -2.870516 -0.000000 4.205236 9 1 0 -2.892244 -0.000000 5.300898 10 1 0 -3.420612 0.884860 3.861804 11 1 0 -3.420612 -0.884860 3.861804 12 1 0 -0.900189 -0.878797 4.064942 13 1 0 -0.900189 0.878797 4.064942 14 1 0 -1.924102 0.871795 1.764034 15 1 0 -1.924102 -0.871795 1.764034 16 1 0 -0.519800 0.880060 -0.394433 17 1 0 1.021839 0.000000 -0.406834 18 1 0 -0.519800 -0.880060 -0.394433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510436 0.000000 3 C 2.484703 1.336991 0.000000 4 H 3.492012 2.128290 1.085461 0.000000 5 H 2.711142 2.115553 1.087291 1.844656 0.000000 6 C 2.548241 1.515868 2.518944 2.788198 3.510819 7 C 3.947787 2.601008 2.971296 2.634041 4.057999 8 C 5.094297 3.942373 4.489583 4.145932 5.576732 9 H 6.040753 4.771935 5.090282 4.535017 6.164026 10 H 5.237622 4.249990 4.940692 4.713216 6.005919 11 H 5.237622 4.249990 4.940692 4.713216 6.005919 12 H 4.255560 2.849125 2.902941 2.381216 3.927863 13 H 4.255560 2.849125 2.902941 2.381216 3.927863 14 H 2.755876 2.134645 3.225698 3.562425 4.132130 15 H 2.755876 2.134645 3.225698 3.562425 4.132130 16 H 1.098928 2.164555 3.213894 4.151237 3.481994 17 H 1.094360 2.169708 2.616878 3.702059 2.378256 18 H 1.098928 2.164555 3.213894 4.151237 3.481994 6 7 8 9 10 6 C 0.000000 7 C 1.532115 0.000000 8 C 2.548391 1.532206 0.000000 9 H 3.503091 2.183524 1.095877 0.000000 10 H 2.817167 2.184299 1.097054 1.770068 0.000000 11 H 2.817167 2.184299 1.097054 1.770068 1.769720 12 H 2.161373 1.097911 2.161980 2.503628 3.082902 13 H 2.161373 1.097911 2.161980 2.503628 2.528603 14 H 1.102353 2.159407 2.759564 3.769181 2.576888 15 H 1.102353 2.159407 2.759564 3.769181 3.118656 16 H 2.819842 4.264572 5.239974 6.232157 5.150756 17 H 3.497617 4.764740 6.035033 6.920856 6.224116 18 H 2.819842 4.264572 5.239974 6.232157 5.444741 11 12 13 14 15 11 H 0.000000 12 H 2.528603 0.000000 13 H 3.082902 1.757595 0.000000 14 H 3.118656 3.067107 2.518456 0.000000 15 H 2.576888 2.518456 3.067107 1.743590 0.000000 16 H 5.444741 4.808773 4.475569 2.575095 3.114488 17 H 6.224116 4.946034 4.946034 3.761817 3.761817 18 H 5.150756 4.475569 4.808773 3.114488 2.575095 16 17 18 16 H 0.000000 17 H 1.775193 0.000000 18 H 1.760119 1.775193 0.000000 Stoichiometry C6H12 Framework group CS[SG(C6H4),X(H8)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.449659 -0.124999 0.000000 2 6 0 1.003093 -0.559583 0.000000 3 6 0 0.664123 -1.852890 0.000000 4 1 0 -0.368709 -2.186783 0.000000 5 1 0 1.421055 -2.633438 0.000000 6 6 0 0.000000 0.576928 0.000000 7 6 0 -1.484801 0.199116 0.000000 8 6 0 -2.402840 1.425843 0.000000 9 1 0 -3.458744 1.132565 0.000000 10 1 0 -2.231518 2.051303 0.884860 11 1 0 -2.231518 2.051303 -0.884860 12 1 0 -1.703599 -0.421570 -0.878797 13 1 0 -1.703599 -0.421570 0.878797 14 1 0 0.207212 1.218972 0.871795 15 1 0 0.207212 1.218972 -0.871795 16 1 0 2.677659 0.492378 0.880060 17 1 0 3.131482 -0.981002 0.000000 18 1 0 2.677659 0.492378 -0.880060 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5670582 1.7691765 1.4864587 Standard basis: 6-31G(d) (6D, 7F) There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 234.2677538163 Hartrees. NAtoms= 18 NActive= 18 NUniq= 14 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.87D-03 NBF= 82 32 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 82 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/611640/Gau-27357.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=32775016. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -235.853287805 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32752469. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 4.80D-15 2.22D-09 XBig12= 6.25D+01 5.42D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.80D-15 2.22D-09 XBig12= 3.80D+00 4.56D-01. 45 vectors produced by pass 2 Test12= 4.80D-15 2.22D-09 XBig12= 2.09D-02 2.50D-02. 45 vectors produced by pass 3 Test12= 4.80D-15 2.22D-09 XBig12= 3.56D-05 9.46D-04. 45 vectors produced by pass 4 Test12= 4.80D-15 2.22D-09 XBig12= 2.72D-08 2.25D-05. 21 vectors produced by pass 5 Test12= 4.80D-15 2.22D-09 XBig12= 1.74D-11 5.80D-07. 3 vectors produced by pass 6 Test12= 4.80D-15 2.22D-09 XBig12= 9.46D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 249 with 45 vectors. Isotropic polarizability for W= 0.000000 63.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18923 -10.18198 -10.17889 -10.17679 -10.17280 Alpha occ. eigenvalues -- -10.16451 -0.81051 -0.75907 -0.68011 -0.67204 Alpha occ. eigenvalues -- -0.59245 -0.51508 -0.46177 -0.45576 -0.43008 Alpha occ. eigenvalues -- -0.41305 -0.39567 -0.37626 -0.37175 -0.35845 Alpha occ. eigenvalues -- -0.33228 -0.32836 -0.31589 -0.23897 Alpha virt. eigenvalues -- 0.03231 0.09359 0.11425 0.13324 0.14490 Alpha virt. eigenvalues -- 0.14528 0.15943 0.17943 0.17956 0.18823 Alpha virt. eigenvalues -- 0.19841 0.20226 0.20627 0.24001 0.25530 Alpha virt. eigenvalues -- 0.27661 0.32283 0.37843 0.50082 0.51778 Alpha virt. eigenvalues -- 0.53552 0.55183 0.55198 0.57512 0.59764 Alpha virt. eigenvalues -- 0.64334 0.65817 0.66896 0.68061 0.70193 Alpha virt. eigenvalues -- 0.72515 0.74158 0.79261 0.82199 0.85258 Alpha virt. eigenvalues -- 0.86497 0.86533 0.88821 0.89422 0.91539 Alpha virt. eigenvalues -- 0.92461 0.94089 0.95298 0.96422 0.98370 Alpha virt. eigenvalues -- 0.99396 1.00857 1.06692 1.12708 1.17444 Alpha virt. eigenvalues -- 1.24886 1.37666 1.39938 1.41664 1.48948 Alpha virt. eigenvalues -- 1.56211 1.64724 1.68817 1.80779 1.81648 Alpha virt. eigenvalues -- 1.85359 1.92143 1.92182 1.95937 1.97296 Alpha virt. eigenvalues -- 2.00076 2.00937 2.05199 2.11267 2.16174 Alpha virt. eigenvalues -- 2.21862 2.22422 2.32086 2.32831 2.33579 Alpha virt. eigenvalues -- 2.34800 2.44297 2.47718 2.48170 2.60198 Alpha virt. eigenvalues -- 2.61676 2.66401 2.91532 2.97628 4.10379 Alpha virt. eigenvalues -- 4.17240 4.21212 4.32140 4.40174 4.57453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176830 0.375599 -0.051701 0.006841 -0.013980 -0.073347 2 C 0.375599 4.549385 0.703541 -0.025395 -0.021473 0.392829 3 C -0.051701 0.703541 5.100009 0.357951 0.353420 -0.053487 4 H 0.006841 -0.025395 0.357951 0.577550 -0.045927 -0.015906 5 H -0.013980 -0.021473 0.353420 -0.045927 0.586934 0.006976 6 C -0.073347 0.392829 -0.053487 -0.015906 0.006976 5.077805 7 C 0.004067 -0.030796 -0.008694 0.006195 -0.000053 0.378811 8 C -0.000137 0.003189 0.000528 -0.000141 -0.000004 -0.041129 9 H 0.000002 -0.000100 -0.000001 0.000015 -0.000000 0.003958 10 H -0.000001 0.000050 -0.000003 0.000005 0.000000 -0.004625 11 H -0.000001 0.000050 -0.000003 0.000005 0.000000 -0.004625 12 H 0.000044 -0.002417 0.001641 0.001999 -0.000021 -0.038715 13 H 0.000044 -0.002417 0.001641 0.001999 -0.000021 -0.038715 14 H -0.002408 -0.036829 0.000527 0.000206 -0.000169 0.359311 15 H -0.002408 -0.036829 0.000527 0.000206 -0.000169 0.359311 16 H 0.363038 -0.032187 0.000002 -0.000197 0.000205 -0.002021 17 H 0.363155 -0.025652 -0.004962 -0.000017 0.007012 0.004502 18 H 0.363038 -0.032187 0.000002 -0.000197 0.000205 -0.002021 7 8 9 10 11 12 1 C 0.004067 -0.000137 0.000002 -0.000001 -0.000001 0.000044 2 C -0.030796 0.003189 -0.000100 0.000050 0.000050 -0.002417 3 C -0.008694 0.000528 -0.000001 -0.000003 -0.000003 0.001641 4 H 0.006195 -0.000141 0.000015 0.000005 0.000005 0.001999 5 H -0.000053 -0.000004 -0.000000 0.000000 0.000000 -0.000021 6 C 0.378811 -0.041129 0.003958 -0.004625 -0.004625 -0.038715 7 C 4.956927 0.365641 -0.027617 -0.034106 -0.034106 0.378303 8 C 0.365641 5.072024 0.373006 0.376697 0.376697 -0.038217 9 H -0.027617 0.373006 0.575196 -0.031184 -0.031184 -0.002631 10 H -0.034106 0.376697 -0.031184 0.579135 -0.032841 0.005131 11 H -0.034106 0.376697 -0.031184 -0.032841 0.579135 -0.004557 12 H 0.378303 -0.038217 -0.002631 0.005131 -0.004557 0.602059 13 H 0.378303 -0.038217 -0.002631 -0.004557 0.005131 -0.041927 14 H -0.037838 -0.003316 -0.000037 0.005018 -0.000351 0.006132 15 H -0.037838 -0.003316 -0.000037 -0.000351 0.005018 -0.006363 16 H 0.000017 -0.000000 0.000000 -0.000001 0.000001 0.000009 17 H -0.000135 0.000001 -0.000000 0.000000 0.000000 0.000002 18 H 0.000017 -0.000000 0.000000 0.000001 -0.000001 -0.000016 13 14 15 16 17 18 1 C 0.000044 -0.002408 -0.002408 0.363038 0.363155 0.363038 2 C -0.002417 -0.036829 -0.036829 -0.032187 -0.025652 -0.032187 3 C 0.001641 0.000527 0.000527 0.000002 -0.004962 0.000002 4 H 0.001999 0.000206 0.000206 -0.000197 -0.000017 -0.000197 5 H -0.000021 -0.000169 -0.000169 0.000205 0.007012 0.000205 6 C -0.038715 0.359311 0.359311 -0.002021 0.004502 -0.002021 7 C 0.378303 -0.037838 -0.037838 0.000017 -0.000135 0.000017 8 C -0.038217 -0.003316 -0.003316 -0.000000 0.000001 -0.000000 9 H -0.002631 -0.000037 -0.000037 0.000000 -0.000000 0.000000 10 H -0.004557 0.005018 -0.000351 -0.000001 0.000000 0.000001 11 H 0.005131 -0.000351 0.005018 0.000001 0.000000 -0.000001 12 H -0.041927 0.006132 -0.006363 0.000009 0.000002 -0.000016 13 H 0.602059 -0.006363 0.006132 -0.000016 0.000002 0.000009 14 H -0.006363 0.617869 -0.044187 0.004967 -0.000050 -0.000751 15 H 0.006132 -0.044187 0.617869 -0.000751 -0.000050 0.004967 16 H -0.000016 0.004967 -0.000751 0.581796 -0.028036 -0.037672 17 H 0.000002 -0.000050 -0.000050 -0.028036 0.560673 -0.028036 18 H 0.000009 -0.000751 0.004967 -0.037672 -0.028036 0.581796 Mulliken charges: 1 1 C -0.508675 2 C 0.221640 3 C -0.400941 4 H 0.134807 5 H 0.127063 6 C -0.308913 7 C -0.257098 8 C -0.443307 9 H 0.143247 10 H 0.141633 11 H 0.141633 12 H 0.139543 13 H 0.139543 14 H 0.138270 15 H 0.138270 16 H 0.150845 17 H 0.151594 18 H 0.150845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055391 2 C 0.221640 3 C -0.139071 6 C -0.032373 7 C 0.021988 8 C -0.016794 APT charges: 1 1 C 0.053863 2 C 0.145378 3 C -0.168772 4 H 0.028720 5 H 0.010031 6 C 0.090283 7 C 0.113512 8 C 0.102446 9 H -0.041015 10 H -0.031148 11 H -0.031148 12 H -0.045882 13 H -0.045882 14 H -0.051942 15 H -0.051942 16 H -0.026679 17 H -0.023144 18 H -0.026679 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022638 2 C 0.145378 3 C -0.130020 6 C -0.013601 7 C 0.021748 8 C -0.000866 Electronic spatial extent (au): = 860.0387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= 0.4738 Z= 0.0000 Tot= 0.4759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6827 YY= -39.7851 ZZ= -40.5988 XY= 0.4858 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0062 YY= -0.0962 ZZ= -0.9099 XY= 0.4858 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6315 YYY= -2.1340 ZZZ= 0.0000 XYY= 1.5917 XXY= -2.6660 XXZ= 0.0000 XZZ= -0.9454 YZZ= 3.5296 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -760.5514 YYYY= -350.0324 ZZZZ= -69.3964 XXXY= 121.4525 XXXZ= 0.0000 YYYX= 121.4272 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -184.3698 XXZZ= -139.5449 YYZZ= -72.1684 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 43.9803 N-N= 2.342677538163D+02 E-N=-1.012985765272D+03 KE= 2.334313747934D+02 Symmetry A' KE= 2.234756053826D+02 Symmetry A" KE= 9.955769410838D+00 Exact polarizability: 70.359 -1.643 73.374 -0.000 0.000 46.819 Approx polarizability: 83.374 6.842 108.301 0.000 0.000 68.123 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 --- -5.2013 -2.8202 -0.0007 -0.0005 -0.0001 5.9170 Low frequencies --- 85.2562 113.9004 187.9089 Diagonal vibrational polarizability: 0.7825854 0.8482122 2.9058737 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 85.2556 113.9001 187.9078 Red. masses -- 1.7795 2.1005 2.6885 Frc consts -- 0.0076 0.0161 0.0559 IR Inten -- 0.0000 0.0491 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.14 0.00 -0.00 0.05 -0.08 0.15 -0.00 2 6 -0.00 0.00 0.04 0.00 0.00 -0.01 -0.02 -0.08 -0.00 3 6 -0.00 0.00 0.08 -0.00 0.00 0.10 0.14 -0.12 0.00 4 1 -0.00 0.00 0.20 -0.00 0.00 0.05 0.18 -0.23 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.23 0.23 -0.03 0.00 6 6 0.00 0.00 0.17 0.00 0.00 -0.17 -0.08 -0.15 -0.00 7 6 0.00 0.00 -0.11 0.00 0.00 -0.17 -0.11 -0.03 -0.00 8 6 -0.00 -0.00 -0.03 -0.00 -0.00 0.18 0.13 0.16 0.00 9 1 0.00 -0.00 -0.27 -0.00 -0.00 0.10 0.07 0.40 -0.00 10 1 -0.15 -0.17 0.12 0.01 -0.26 0.36 0.28 0.12 -0.00 11 1 0.15 0.17 0.12 -0.01 0.26 0.36 0.28 0.12 0.00 12 1 0.14 0.15 -0.25 -0.05 0.18 -0.29 -0.20 0.00 -0.00 13 1 -0.14 -0.15 -0.25 0.05 -0.18 -0.29 -0.20 0.00 0.00 14 1 -0.11 -0.19 0.34 -0.03 0.07 -0.21 -0.08 -0.14 -0.01 15 1 0.11 0.19 0.34 0.03 -0.07 -0.21 -0.08 -0.14 0.01 16 1 0.09 0.09 -0.23 -0.08 0.14 -0.03 -0.19 0.19 -0.00 17 1 0.00 -0.00 -0.13 -0.00 -0.00 0.24 0.07 0.27 -0.00 18 1 -0.09 -0.09 -0.23 0.08 -0.14 -0.03 -0.19 0.19 0.00 4 5 6 A" A" A' Frequencies -- 187.9874 247.8277 346.9301 Red. masses -- 1.0640 1.1038 3.0311 Frc consts -- 0.0222 0.0399 0.2149 IR Inten -- 0.2116 0.0189 0.4301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.07 0.10 0.00 2 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.04 0.05 -0.00 3 6 0.00 -0.00 -0.06 -0.00 0.00 0.02 -0.22 0.10 0.00 4 1 0.00 -0.00 -0.12 -0.00 0.00 0.03 -0.27 0.29 -0.00 5 1 0.00 -0.00 -0.06 -0.00 -0.00 0.02 -0.36 -0.03 0.00 6 6 -0.00 -0.00 0.03 0.00 0.00 0.03 -0.01 -0.00 -0.00 7 6 -0.00 -0.00 0.03 0.00 0.00 -0.08 0.08 -0.17 -0.00 8 6 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.24 -0.10 0.00 9 1 0.00 0.00 0.04 -0.00 -0.00 0.59 0.19 0.10 0.00 10 1 0.03 0.05 -0.04 0.41 0.22 -0.22 0.37 -0.13 -0.00 11 1 -0.03 -0.05 -0.04 -0.41 -0.22 -0.22 0.37 -0.13 0.00 12 1 -0.00 -0.02 0.04 0.02 0.08 -0.15 0.10 -0.16 -0.01 13 1 0.00 0.02 0.04 -0.02 -0.08 -0.15 0.10 -0.16 0.01 14 1 0.00 -0.02 0.04 -0.06 -0.09 0.12 -0.07 0.01 0.00 15 1 -0.00 0.02 0.04 0.06 0.09 0.12 -0.07 0.01 -0.00 16 1 -0.13 0.47 -0.29 0.01 -0.03 0.02 -0.13 0.13 -0.00 17 1 0.00 0.00 0.56 0.00 -0.00 -0.03 0.00 0.16 0.00 18 1 0.13 -0.47 -0.29 -0.01 0.03 0.02 -0.13 0.13 0.00 7 8 9 A' A" A' Frequencies -- 396.2907 438.2738 503.3748 Red. masses -- 2.5499 2.1547 2.4692 Frc consts -- 0.2359 0.2439 0.3686 IR Inten -- 0.1561 5.1837 0.4724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.12 -0.00 0.00 -0.00 -0.03 0.18 0.10 -0.00 2 6 -0.04 -0.13 0.00 -0.00 0.00 0.31 0.17 -0.07 0.00 3 6 -0.06 -0.14 -0.00 0.00 0.00 -0.09 -0.13 0.00 -0.00 4 1 -0.06 -0.12 -0.00 0.00 -0.00 -0.24 -0.26 0.42 -0.00 5 1 -0.06 -0.14 -0.00 0.00 0.00 -0.29 -0.44 -0.30 -0.00 6 6 0.14 0.02 -0.00 -0.00 0.00 -0.01 0.03 -0.14 -0.00 7 6 0.16 0.13 0.00 -0.00 -0.00 -0.04 -0.08 0.01 0.00 8 6 -0.04 -0.03 -0.00 0.00 0.00 0.00 -0.09 0.06 0.00 9 1 0.03 -0.28 0.00 0.00 0.00 0.05 -0.08 0.01 -0.00 10 1 -0.20 0.01 0.00 0.05 -0.01 0.00 -0.13 0.06 0.00 11 1 -0.20 0.01 -0.00 -0.05 0.01 0.00 -0.13 0.06 -0.00 12 1 0.19 0.10 0.01 0.02 0.03 -0.06 -0.16 0.03 0.00 13 1 0.19 0.10 -0.01 -0.02 -0.03 -0.06 -0.16 0.03 -0.00 14 1 0.26 -0.02 0.00 -0.06 0.36 -0.26 0.02 -0.13 -0.01 15 1 0.26 -0.02 -0.00 0.06 -0.36 -0.26 0.02 -0.13 0.01 16 1 -0.34 0.20 -0.01 0.32 0.06 -0.16 0.07 0.15 -0.00 17 1 0.11 0.33 -0.00 -0.00 -0.00 -0.25 0.33 0.22 0.00 18 1 -0.34 0.20 0.01 -0.32 -0.06 -0.16 0.07 0.15 0.00 10 11 12 A" A" A' Frequencies -- 692.4441 766.4547 842.7075 Red. masses -- 1.0338 1.1006 2.7760 Frc consts -- 0.2920 0.3809 1.1615 IR Inten -- 0.0324 2.5656 0.3299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.16 0.02 0.00 2 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.04 -0.03 -0.09 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.18 0.00 4 1 -0.00 0.00 0.60 -0.00 0.00 -0.24 -0.02 -0.33 -0.00 5 1 -0.00 -0.00 -0.58 -0.00 -0.00 0.29 0.00 -0.13 -0.00 6 6 -0.00 0.00 0.04 0.00 0.00 0.04 -0.05 0.28 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.07 -0.06 -0.04 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.03 -0.04 0.00 9 1 -0.00 0.00 0.01 0.00 -0.00 -0.10 -0.14 0.38 -0.00 10 1 0.00 0.02 -0.02 -0.12 0.23 -0.12 0.24 -0.08 -0.02 11 1 -0.00 -0.02 -0.02 0.12 -0.23 -0.12 0.24 -0.08 0.02 12 1 0.10 0.09 -0.09 0.15 0.41 -0.26 0.12 -0.08 -0.01 13 1 -0.10 -0.09 -0.09 -0.15 -0.41 -0.26 0.12 -0.08 0.01 14 1 0.06 0.22 -0.14 0.21 0.15 -0.12 -0.10 0.26 0.02 15 1 -0.06 -0.22 -0.14 -0.21 -0.15 -0.12 -0.10 0.26 -0.02 16 1 -0.18 -0.04 0.07 0.01 0.00 -0.01 0.03 0.09 -0.01 17 1 0.00 0.00 0.15 -0.00 -0.00 -0.02 0.39 0.20 -0.00 18 1 0.18 0.04 0.07 -0.01 -0.00 -0.01 0.03 0.09 0.01 13 14 15 A" A' A" Frequencies -- 897.8439 920.9322 921.9302 Red. masses -- 1.2020 2.1697 1.3424 Frc consts -- 0.5709 1.0842 0.6723 IR Inten -- 6.4677 1.5989 33.1844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.12 -0.06 0.00 0.00 0.00 0.01 2 6 -0.00 -0.00 -0.04 0.08 0.00 0.00 -0.00 -0.00 0.06 3 6 -0.00 -0.00 -0.05 0.05 0.06 -0.00 -0.00 -0.00 -0.16 4 1 -0.00 -0.00 0.02 -0.00 0.24 0.00 0.00 -0.00 0.74 5 1 -0.00 -0.00 0.44 -0.06 -0.04 0.00 0.00 0.00 0.57 6 6 -0.00 0.00 0.10 0.17 0.04 -0.00 -0.00 -0.00 -0.03 7 6 0.00 0.00 -0.02 -0.04 -0.13 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 -0.06 -0.15 0.05 0.00 0.00 -0.00 0.02 9 1 0.00 -0.00 0.19 -0.31 0.61 -0.00 0.00 -0.00 -0.07 10 1 0.21 -0.32 0.13 0.20 0.01 -0.04 -0.07 0.12 -0.05 11 1 -0.21 0.32 0.13 0.20 0.01 0.04 0.07 -0.12 -0.05 12 1 0.27 -0.18 0.05 0.10 -0.17 -0.00 -0.09 0.05 -0.01 13 1 -0.27 0.18 0.05 0.10 -0.17 0.00 0.09 -0.05 -0.01 14 1 0.18 0.25 -0.13 0.22 0.02 0.01 -0.07 -0.07 0.04 15 1 -0.18 -0.25 -0.13 0.22 0.02 -0.01 0.07 0.07 0.04 16 1 -0.04 -0.01 0.01 -0.23 -0.01 -0.01 0.05 0.02 -0.02 17 1 0.00 0.00 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.02 18 1 0.04 0.01 0.01 -0.23 -0.01 0.01 -0.05 -0.02 -0.02 16 17 18 A' A' A' Frequencies -- 985.2126 1030.1286 1060.2525 Red. masses -- 1.8447 1.3107 2.4499 Frc consts -- 1.0549 0.8195 1.6227 IR Inten -- 0.5163 1.1802 0.0229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 -0.00 0.03 -0.13 0.00 -0.00 -0.02 -0.00 2 6 0.12 -0.03 0.00 0.03 0.00 -0.00 0.01 -0.00 0.00 3 6 0.13 -0.03 -0.00 -0.04 0.08 0.00 0.02 -0.03 -0.00 4 1 -0.06 0.57 0.00 0.05 -0.20 -0.00 -0.02 0.07 -0.00 5 1 -0.32 -0.46 0.00 0.21 0.32 -0.00 -0.09 -0.13 0.00 6 6 -0.08 0.10 -0.00 0.02 -0.00 -0.00 -0.12 0.00 0.00 7 6 -0.04 0.06 0.00 -0.03 -0.02 0.00 0.22 -0.16 -0.00 8 6 0.07 -0.05 0.00 0.03 0.02 -0.00 -0.06 0.20 0.00 9 1 0.11 -0.20 -0.00 0.09 -0.19 0.00 0.01 -0.06 -0.00 10 1 -0.01 -0.05 0.01 -0.11 0.03 0.02 -0.28 0.25 0.01 11 1 -0.01 -0.05 -0.01 -0.11 0.03 -0.02 -0.28 0.25 -0.01 12 1 -0.09 0.09 -0.01 -0.13 0.02 -0.00 0.32 -0.19 -0.01 13 1 -0.09 0.09 0.01 -0.13 0.02 0.00 0.32 -0.19 0.01 14 1 -0.18 0.12 0.00 -0.09 0.03 0.00 -0.36 0.05 0.01 15 1 -0.18 0.12 -0.00 -0.09 0.03 -0.00 -0.36 0.05 -0.01 16 1 -0.21 -0.01 -0.01 -0.37 0.10 -0.05 -0.04 0.01 -0.01 17 1 0.03 0.03 0.00 0.53 0.28 -0.00 0.04 0.02 0.00 18 1 -0.21 -0.01 0.01 -0.37 0.10 0.05 -0.04 0.01 0.01 19 20 21 A" A' A" Frequencies -- 1066.4120 1135.3463 1152.0903 Red. masses -- 1.3038 2.0592 1.6599 Frc consts -- 0.8736 1.5639 1.2981 IR Inten -- 0.2133 1.4594 0.1105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.13 0.04 -0.06 0.00 -0.00 0.00 0.07 2 6 0.00 -0.00 -0.07 -0.01 0.00 -0.00 0.00 -0.00 -0.13 3 6 0.00 -0.00 0.01 0.02 0.06 0.00 0.00 -0.00 0.01 4 1 -0.00 0.00 0.23 0.01 0.11 -0.00 -0.00 0.00 -0.03 5 1 -0.00 -0.00 -0.22 0.02 0.06 0.00 -0.00 -0.00 0.07 6 6 -0.00 -0.00 -0.04 -0.15 -0.12 0.00 0.00 0.00 0.14 7 6 0.00 -0.00 0.03 0.10 0.17 -0.00 -0.00 -0.00 -0.12 8 6 -0.00 0.00 -0.03 -0.08 -0.08 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.06 -0.20 0.40 -0.00 0.00 -0.00 -0.14 10 1 0.06 -0.09 0.03 0.33 -0.11 -0.06 -0.12 0.23 -0.07 11 1 -0.06 0.09 0.03 0.33 -0.11 0.06 0.12 -0.23 -0.07 12 1 0.15 0.04 -0.03 0.36 0.06 0.01 -0.28 -0.17 0.08 13 1 -0.15 -0.04 -0.03 0.36 0.06 -0.01 0.28 0.17 0.08 14 1 0.21 -0.14 0.02 -0.06 -0.13 -0.01 -0.23 0.37 -0.09 15 1 -0.21 0.14 0.02 -0.06 -0.13 0.01 0.23 -0.37 -0.09 16 1 0.49 0.21 -0.15 -0.14 0.05 -0.03 0.20 0.11 -0.07 17 1 -0.00 -0.00 -0.25 0.25 0.12 -0.00 -0.00 -0.00 -0.15 18 1 -0.49 -0.21 -0.15 -0.14 0.05 0.03 -0.20 -0.11 -0.07 22 23 24 A' A" A" Frequencies -- 1261.8200 1284.2400 1341.9474 Red. masses -- 1.8580 1.2880 1.0805 Frc consts -- 1.7430 1.2515 1.1464 IR Inten -- 10.2982 0.0125 0.2012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 2 6 0.23 -0.05 0.00 -0.00 0.00 0.04 0.00 -0.00 -0.02 3 6 -0.10 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.03 -0.39 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 5 1 0.18 0.24 -0.00 -0.00 -0.00 -0.03 0.00 0.00 0.01 6 6 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 7 6 0.04 0.05 -0.00 0.00 -0.00 -0.11 -0.00 0.00 0.03 8 6 -0.03 -0.04 0.00 0.00 0.00 0.10 0.00 0.00 0.04 9 1 -0.07 0.12 -0.00 0.00 -0.00 -0.19 0.00 -0.00 -0.03 10 1 0.09 -0.02 -0.03 -0.11 0.27 -0.07 -0.06 0.11 -0.02 11 1 0.09 -0.02 0.03 0.11 -0.27 -0.07 0.06 -0.11 -0.02 12 1 -0.10 0.09 0.00 0.24 -0.32 0.06 0.52 -0.12 -0.01 13 1 -0.10 0.09 -0.00 -0.24 0.32 0.06 -0.52 0.12 -0.01 14 1 -0.44 0.15 -0.01 0.44 -0.14 -0.01 -0.43 0.04 0.01 15 1 -0.44 0.15 0.01 -0.44 0.14 -0.01 0.43 -0.04 0.01 16 1 -0.00 -0.08 0.06 -0.02 -0.03 0.02 0.00 0.02 -0.01 17 1 -0.34 -0.17 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.04 18 1 -0.00 -0.08 -0.06 0.02 0.03 0.02 -0.00 -0.02 -0.01 25 26 27 A' A' A' Frequencies -- 1347.4126 1427.0344 1439.9743 Red. masses -- 1.6094 1.7717 1.2237 Frc consts -- 1.7215 2.1257 1.4949 IR Inten -- 0.7935 1.5690 1.3031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 0.04 -0.00 0.00 -0.11 -0.03 -0.00 2 6 0.13 -0.03 0.00 -0.09 0.06 0.00 0.01 -0.02 0.00 3 6 -0.04 0.02 -0.00 0.03 -0.02 0.00 -0.01 -0.01 0.00 4 1 0.02 -0.17 0.00 0.02 -0.03 -0.00 -0.04 0.13 -0.00 5 1 0.06 0.11 -0.00 -0.14 -0.18 0.00 0.11 0.11 0.00 6 6 -0.10 0.03 0.00 0.17 -0.09 0.00 0.03 -0.00 0.00 7 6 -0.14 0.02 -0.00 -0.13 0.06 -0.00 -0.01 0.00 -0.00 8 6 0.05 0.04 -0.00 0.03 0.01 0.00 -0.04 0.06 -0.00 9 1 0.12 -0.22 -0.00 0.04 -0.05 -0.00 0.07 -0.30 -0.00 10 1 -0.08 -0.04 0.08 -0.05 -0.05 0.06 0.21 -0.18 0.11 11 1 -0.08 -0.04 -0.08 -0.05 -0.05 -0.06 0.21 -0.18 -0.11 12 1 0.50 -0.19 -0.01 0.38 -0.14 0.01 0.06 -0.02 -0.00 13 1 0.50 -0.19 0.01 0.38 -0.14 -0.01 0.06 -0.02 0.00 14 1 0.30 -0.09 -0.00 -0.45 0.19 -0.05 -0.10 0.02 0.01 15 1 0.30 -0.09 0.00 -0.45 0.19 0.05 -0.10 0.02 -0.01 16 1 -0.05 -0.04 0.04 -0.10 0.04 0.01 0.44 0.04 -0.18 17 1 -0.12 -0.07 0.00 -0.05 -0.07 -0.00 0.32 0.29 0.00 18 1 -0.05 -0.04 -0.04 -0.10 0.04 -0.01 0.44 0.04 0.18 28 29 30 A' A' A' Frequencies -- 1442.3018 1473.0884 1503.2363 Red. masses -- 1.2487 1.2108 1.0765 Frc consts -- 1.5304 1.5480 1.4332 IR Inten -- 1.1323 0.2922 0.6009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.00 0.04 0.05 -0.00 -0.01 0.01 -0.00 2 6 0.01 -0.02 -0.00 -0.04 -0.11 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 4 1 -0.03 0.08 -0.00 -0.17 0.60 0.00 -0.02 0.06 0.00 5 1 0.07 0.08 0.00 0.42 0.43 -0.00 0.04 0.04 0.00 6 6 0.01 -0.00 -0.00 0.02 0.02 -0.00 -0.04 -0.07 0.00 7 6 -0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 6 0.08 -0.09 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 9 1 -0.09 0.47 0.00 0.01 -0.01 0.00 -0.01 0.04 -0.00 10 1 -0.37 0.27 -0.16 -0.01 -0.02 0.03 -0.03 -0.00 0.01 11 1 -0.37 0.27 0.16 -0.01 -0.02 -0.03 -0.03 -0.00 -0.01 12 1 0.10 -0.01 -0.01 0.06 0.03 -0.04 -0.05 -0.09 0.08 13 1 0.10 -0.01 0.01 0.06 0.03 0.04 -0.05 -0.09 -0.08 14 1 -0.05 -0.03 0.03 -0.10 -0.04 0.07 0.17 0.48 -0.42 15 1 -0.05 -0.03 -0.03 -0.10 -0.04 -0.07 0.17 0.48 0.42 16 1 0.26 0.02 -0.10 -0.09 -0.20 0.20 0.02 -0.15 0.10 17 1 0.19 0.18 0.00 -0.04 -0.03 0.00 0.10 0.10 0.00 18 1 0.26 0.02 0.10 -0.09 -0.20 -0.20 0.02 -0.15 -0.10 31 32 33 A" A' A' Frequencies -- 1510.3765 1523.4465 1527.6530 Red. masses -- 1.0451 1.0575 1.0535 Frc consts -- 1.4047 1.4460 1.4485 IR Inten -- 8.2444 5.3356 6.4029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 -0.02 -0.00 0.03 -0.03 -0.00 2 6 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.03 0.00 4 1 0.00 -0.00 0.00 -0.04 0.08 0.00 -0.08 0.22 0.00 5 1 -0.00 -0.00 0.01 0.08 0.07 0.00 0.18 0.16 0.00 6 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 8 6 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 9 1 0.00 -0.00 0.02 -0.05 0.22 -0.00 0.03 -0.13 -0.00 10 1 -0.01 0.00 0.00 -0.17 -0.27 0.23 0.09 0.16 -0.14 11 1 0.01 -0.00 0.00 -0.17 -0.27 -0.23 0.09 0.16 0.14 12 1 0.01 0.00 -0.00 0.07 0.32 -0.26 -0.05 -0.21 0.17 13 1 -0.01 -0.00 -0.00 0.07 0.32 0.26 -0.05 -0.21 -0.17 14 1 -0.03 0.01 -0.00 0.05 0.10 -0.10 0.03 0.08 -0.06 15 1 0.03 -0.01 -0.00 0.05 0.10 0.10 0.03 0.08 0.06 16 1 0.41 -0.27 0.05 -0.01 0.25 -0.17 -0.02 0.39 -0.27 17 1 0.00 0.00 0.71 -0.15 -0.14 0.00 -0.26 -0.24 0.00 18 1 -0.41 0.27 0.05 -0.01 0.25 0.17 -0.02 0.39 0.27 34 35 36 A" A' A' Frequencies -- 1530.4564 1539.9291 1737.9318 Red. masses -- 1.0410 1.0836 4.7633 Frc consts -- 1.4366 1.5140 8.4767 IR Inten -- 5.5400 2.2172 15.7266 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 -0.03 -0.04 0.00 2 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.11 0.43 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.09 -0.36 -0.00 4 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.36 0.34 0.00 5 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.46 0.12 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 -0.00 7 6 0.00 0.00 -0.02 -0.04 -0.06 -0.00 -0.00 0.01 0.00 8 6 0.00 0.00 -0.05 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 0.71 0.05 -0.27 0.00 -0.01 0.02 -0.00 10 1 -0.49 0.02 0.05 0.20 0.32 -0.28 -0.00 -0.00 -0.00 11 1 0.49 -0.02 0.05 0.20 0.32 0.28 -0.00 -0.00 0.00 12 1 0.01 -0.04 0.00 0.15 0.33 -0.30 0.00 -0.01 0.02 13 1 -0.01 0.04 0.00 0.15 0.33 0.30 0.00 -0.01 -0.02 14 1 0.03 -0.01 -0.00 0.02 0.08 -0.07 0.09 -0.15 0.07 15 1 -0.03 0.01 -0.00 0.02 0.08 0.07 0.09 -0.15 -0.07 16 1 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.12 -0.12 0.09 17 1 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.15 0.11 -0.00 18 1 0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.12 -0.12 -0.09 37 38 39 A' A" A' Frequencies -- 2995.6163 3014.9742 3028.5264 Red. masses -- 1.0593 1.0996 1.0389 Frc consts -- 5.6007 5.8889 5.6144 IR Inten -- 24.6575 17.2603 34.4903 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 -0.04 -0.03 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 5 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 6 6 -0.02 -0.06 -0.00 0.00 0.00 -0.09 -0.00 -0.01 -0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.02 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 10 1 -0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.02 11 1 -0.01 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.01 0.02 12 1 -0.01 -0.03 -0.05 -0.02 -0.08 -0.11 -0.01 -0.02 -0.03 13 1 -0.01 -0.03 0.05 0.02 0.08 -0.11 -0.01 -0.02 0.03 14 1 0.12 0.39 0.57 0.13 0.41 0.54 0.01 0.04 0.06 15 1 0.12 0.39 -0.57 -0.13 -0.41 0.54 0.01 0.04 -0.06 16 1 -0.01 -0.04 -0.06 -0.00 -0.02 -0.03 0.12 0.36 0.53 17 1 -0.02 0.03 0.00 -0.00 0.00 0.00 0.22 -0.30 0.00 18 1 -0.01 -0.04 0.06 0.00 0.02 -0.03 0.12 0.36 -0.53 40 41 42 A' A' A" Frequencies -- 3039.0454 3041.6449 3072.1636 Red. masses -- 1.0571 1.0384 1.1028 Frc consts -- 5.7521 5.6603 6.1323 IR Inten -- 14.1248 47.4565 0.4238 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 0.04 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 7 6 -0.02 -0.06 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.07 8 6 -0.00 0.02 0.00 -0.02 0.04 0.00 0.00 0.00 0.03 9 1 0.10 0.03 0.00 0.48 0.15 -0.00 -0.00 -0.00 0.01 10 1 -0.04 -0.14 -0.22 -0.09 -0.31 -0.45 -0.04 -0.14 -0.19 11 1 -0.04 -0.14 0.22 -0.09 -0.31 0.45 0.04 0.14 -0.19 12 1 0.12 0.35 0.53 -0.05 -0.14 -0.21 0.11 0.32 0.44 13 1 0.12 0.35 -0.53 -0.05 -0.14 0.21 -0.11 -0.32 0.44 14 1 0.01 0.02 0.04 -0.01 -0.03 -0.05 0.02 0.05 0.07 15 1 0.01 0.02 -0.04 -0.01 -0.03 0.05 -0.02 -0.05 0.07 16 1 0.00 0.01 0.01 -0.01 -0.02 -0.03 -0.07 -0.20 -0.27 17 1 0.01 -0.02 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.01 18 1 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.07 0.20 -0.27 43 44 45 A" A" A' Frequencies -- 3073.2206 3107.0210 3111.9177 Red. masses -- 1.1004 1.1032 1.1016 Frc consts -- 6.1235 6.2748 6.2856 IR Inten -- 42.2140 63.9819 39.3809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.04 0.00 0.00 -0.04 -0.00 -0.01 -0.00 8 6 -0.00 -0.00 0.02 0.00 0.00 -0.09 -0.08 -0.05 -0.00 9 1 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.83 0.23 -0.00 10 1 -0.02 -0.08 -0.11 0.11 0.37 0.52 0.04 0.19 0.29 11 1 0.02 0.08 -0.11 -0.11 -0.37 0.52 0.04 0.19 -0.29 12 1 0.06 0.17 0.24 0.05 0.15 0.22 0.01 0.04 0.06 13 1 -0.06 -0.17 0.24 -0.05 -0.15 0.22 0.01 0.04 -0.06 14 1 0.02 0.05 0.07 0.01 0.03 0.04 0.00 0.00 0.01 15 1 -0.02 -0.05 0.07 -0.01 -0.03 0.04 0.00 0.00 -0.01 16 1 0.12 0.35 0.49 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.01 0.00 18 1 -0.12 -0.35 0.49 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 47 48 A' A' A' Frequencies -- 3124.3497 3165.9132 3242.6999 Red. masses -- 1.0995 1.0612 1.1140 Frc consts -- 6.3235 6.2668 6.9013 IR Inten -- 26.0197 10.1609 20.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 -0.07 0.00 -0.10 0.01 -0.00 4 1 -0.01 -0.00 -0.00 0.57 0.17 0.00 0.77 0.25 -0.00 5 1 0.03 -0.03 0.00 -0.57 0.57 0.00 0.40 -0.42 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 13 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 14 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 16 1 0.06 0.13 0.21 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.57 0.73 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 18 1 0.06 0.13 -0.21 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 238.499714 1020.102393 1214.121344 X 0.904525 0.426421 0.000000 Y -0.426421 0.904525 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36316 0.08491 0.07134 Rotational constants (GHZ): 7.56706 1.76918 1.48646 Zero-point vibrational energy 435963.7 (Joules/Mol) 104.19783 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.66 163.88 270.36 270.47 356.57 (Kelvin) 499.16 570.17 630.58 724.24 996.27 1102.76 1212.47 1291.80 1325.02 1326.45 1417.50 1482.13 1525.47 1534.33 1633.51 1657.60 1815.48 1847.73 1930.76 1938.63 2053.18 2071.80 2075.15 2119.45 2162.82 2173.09 2191.90 2197.95 2201.99 2215.61 2500.50 4310.02 4337.88 4357.37 4372.51 4376.25 4420.16 4421.68 4470.31 4477.36 4495.24 4555.04 4665.52 Zero-point correction= 0.166050 (Hartree/Particle) Thermal correction to Energy= 0.173870 Thermal correction to Enthalpy= 0.174814 Thermal correction to Gibbs Free Energy= 0.134418 Sum of electronic and zero-point Energies= -235.687238 Sum of electronic and thermal Energies= -235.679418 Sum of electronic and thermal Enthalpies= -235.678473 Sum of electronic and thermal Free Energies= -235.718870 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.105 27.852 85.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 27.182 Vibrational 107.328 21.891 18.637 Vibration 1 0.601 1.959 3.766 Vibration 2 0.607 1.938 3.201 Vibration 3 0.633 1.856 2.248 Vibration 4 0.633 1.856 2.248 Vibration 5 0.661 1.766 1.746 Vibration 6 0.725 1.582 1.180 Vibration 7 0.763 1.478 0.976 Vibration 8 0.798 1.387 0.832 Vibration 9 0.859 1.243 0.650 Q Log10(Q) Ln(Q) Total Bot 0.148582D-61 -61.828033 -142.364308 Total V=0 0.354415D+15 14.549512 33.501490 Vib (Bot) 0.251955D-74 -74.598676 -171.769800 Vib (Bot) 1 0.241357D+01 0.382660 0.881107 Vib (Bot) 2 0.179665D+01 0.254464 0.585925 Vib (Bot) 3 0.106590D+01 0.027718 0.063823 Vib (Bot) 4 0.106542D+01 0.027522 0.063371 Vib (Bot) 5 0.788337D+00 -0.103288 -0.237830 Vib (Bot) 6 0.532862D+00 -0.273386 -0.629493 Vib (Bot) 7 0.450979D+00 -0.345844 -0.796335 Vib (Bot) 8 0.394977D+00 -0.403428 -0.928927 Vib (Bot) 9 0.325523D+00 -0.487419 -1.122323 Vib (V=0) 0.600993D+02 1.778869 4.095998 Vib (V=0) 1 0.296482D+01 0.471998 1.086815 Vib (V=0) 2 0.236493D+01 0.373818 0.860748 Vib (V=0) 3 0.167735D+01 0.224623 0.517214 Vib (V=0) 4 0.167691D+01 0.224511 0.516955 Vib (V=0) 5 0.143353D+01 0.156406 0.360139 Vib (V=0) 6 0.123071D+01 0.090157 0.207594 Vib (V=0) 7 0.117334D+01 0.069423 0.159851 Vib (V=0) 8 0.113719D+01 0.055832 0.128557 Vib (V=0) 9 0.109663D+01 0.040059 0.092240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.194555D+06 5.289042 12.178470 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021620 0.000000000 -0.000011137 2 6 -0.000093850 0.000000000 0.000043804 3 6 -0.000015752 0.000000000 -0.000007024 4 1 -0.000009649 -0.000000000 0.000035861 5 1 -0.000018871 0.000000000 0.000001751 6 6 0.000045750 -0.000000000 0.000012624 7 6 0.000092887 -0.000000000 -0.000079769 8 6 -0.000045411 0.000000000 0.000022707 9 1 0.000031782 -0.000000000 -0.000018402 10 1 -0.000006628 -0.000008223 -0.000012972 11 1 -0.000006628 0.000008223 -0.000012972 12 1 0.000004254 0.000003561 0.000018456 13 1 0.000004254 -0.000003561 0.000018456 14 1 0.000018343 0.000025693 0.000000670 15 1 0.000018343 -0.000025693 0.000000670 16 1 0.000009831 0.000006833 -0.000009516 17 1 -0.000016865 0.000000000 0.000006310 18 1 0.000009831 -0.000006833 -0.000009516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093850 RMS 0.000026740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162040 RMS 0.000027756 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 --- 0.00177 0.00235 0.00268 0.00425 0.01671 Eigenvalues --- 0.02951 0.03489 0.03718 0.04086 0.04088 Eigenvalues --- 0.04483 0.04760 0.04782 0.05932 0.06150 Eigenvalues --- 0.07190 0.08696 0.10188 0.10967 0.12619 Eigenvalues --- 0.12634 0.12806 0.13514 0.13909 0.14508 Eigenvalues --- 0.14835 0.16314 0.17752 0.19991 0.21939 Eigenvalues --- 0.23793 0.28458 0.29862 0.31715 0.31923 Eigenvalues --- 0.32461 0.32834 0.32904 0.33464 0.33651 Eigenvalues --- 0.33729 0.33860 0.34468 0.34611 0.34738 Eigenvalues --- 0.36204 0.37588 0.63124 Angle between quadratic step and forces= 38.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032767 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.43D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85431 0.00002 0.00000 0.00005 0.00005 2.85436 R2 2.07667 0.00000 0.00000 0.00001 0.00001 2.07668 R3 2.06804 -0.00002 0.00000 -0.00004 -0.00004 2.06800 R4 2.07667 0.00000 0.00000 0.00001 0.00001 2.07668 R5 2.52655 -0.00002 0.00000 -0.00001 -0.00001 2.52654 R6 2.86458 -0.00016 0.00000 -0.00045 -0.00045 2.86412 R7 2.05122 0.00004 0.00000 0.00008 0.00008 2.05130 R8 2.05468 -0.00002 0.00000 -0.00005 -0.00005 2.05463 R9 2.89528 -0.00007 0.00000 -0.00025 -0.00025 2.89503 R10 2.08315 0.00001 0.00000 0.00003 0.00003 2.08318 R11 2.08315 0.00001 0.00000 0.00003 0.00003 2.08318 R12 2.89545 0.00002 0.00000 0.00015 0.00015 2.89560 R13 2.07475 0.00001 0.00000 0.00001 0.00001 2.07476 R14 2.07475 0.00001 0.00000 0.00001 0.00001 2.07476 R15 2.07091 -0.00002 0.00000 -0.00007 -0.00007 2.07084 R16 2.07313 0.00000 0.00000 -0.00000 -0.00000 2.07313 R17 2.07313 0.00000 0.00000 -0.00000 -0.00000 2.07313 A1 1.93943 0.00001 0.00000 0.00010 0.00010 1.93953 A2 1.95156 -0.00001 0.00000 -0.00011 -0.00011 1.95146 A3 1.93943 0.00001 0.00000 0.00010 0.00010 1.93953 A4 1.88617 -0.00001 0.00000 -0.00010 -0.00010 1.88607 A5 1.85737 0.00000 0.00000 0.00011 0.00011 1.85748 A6 1.88617 -0.00001 0.00000 -0.00010 -0.00010 1.88607 A7 2.11897 0.00005 0.00000 0.00008 0.00008 2.11905 A8 2.00207 0.00004 0.00000 0.00020 0.00020 2.00227 A9 2.16214 -0.00009 0.00000 -0.00028 -0.00028 2.16186 A10 2.13980 -0.00001 0.00000 -0.00006 -0.00006 2.13974 A11 2.11522 -0.00000 0.00000 -0.00000 -0.00000 2.11522 A12 2.02816 0.00001 0.00000 0.00006 0.00006 2.02823 A13 2.04475 -0.00006 0.00000 -0.00018 -0.00018 2.04457 A14 1.88839 0.00001 0.00000 -0.00004 -0.00004 1.88836 A15 1.88839 0.00001 0.00000 -0.00004 -0.00004 1.88836 A16 1.90265 0.00002 0.00000 0.00001 0.00001 1.90266 A17 1.90265 0.00002 0.00000 0.00001 0.00001 1.90266 A18 1.82439 0.00001 0.00000 0.00029 0.00029 1.82468 A19 1.96408 -0.00005 0.00000 -0.00018 -0.00018 1.96390 A20 1.90979 0.00002 0.00000 0.00022 0.00022 1.91002 A21 1.90979 0.00002 0.00000 0.00022 0.00022 1.91002 A22 1.91051 0.00001 0.00000 -0.00008 -0.00008 1.91043 A23 1.91051 0.00001 0.00000 -0.00008 -0.00008 1.91043 A24 1.85601 -0.00001 0.00000 -0.00010 -0.00010 1.85592 A25 1.94233 -0.00004 0.00000 -0.00023 -0.00023 1.94210 A26 1.94216 0.00001 0.00000 0.00000 0.00000 1.94217 A27 1.94216 0.00001 0.00000 0.00000 0.00000 1.94217 A28 1.87868 0.00002 0.00000 0.00018 0.00018 1.87887 A29 1.87868 0.00002 0.00000 0.00018 0.00018 1.87887 A30 1.87668 -0.00001 0.00000 -0.00013 -0.00013 1.87655 D1 -2.10924 0.00001 0.00000 0.00013 0.00013 -2.10910 D2 1.03235 0.00001 0.00000 0.00013 0.00013 1.03249 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.10924 -0.00001 0.00000 -0.00013 -0.00013 2.10910 D6 -1.03235 -0.00001 0.00000 -0.00013 -0.00013 -1.03249 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.98357 -0.00001 0.00000 -0.00015 -0.00015 -0.98372 D13 0.98357 0.00001 0.00000 0.00015 0.00015 0.98372 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 2.15802 -0.00001 0.00000 -0.00015 -0.00015 2.15787 D16 -2.15802 0.00001 0.00000 0.00015 0.00015 -2.15787 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -1.01358 -0.00000 0.00000 -0.00007 -0.00007 -1.01364 D19 1.01358 0.00000 0.00000 0.00007 0.00007 1.01364 D20 0.99084 0.00002 0.00000 0.00018 0.00018 0.99102 D21 3.11886 0.00001 0.00000 0.00011 0.00011 3.11897 D22 -1.13718 0.00002 0.00000 0.00025 0.00025 -1.13693 D23 -0.99084 -0.00002 0.00000 -0.00018 -0.00018 -0.99102 D24 1.13718 -0.00002 0.00000 -0.00025 -0.00025 1.13693 D25 -3.11886 -0.00001 0.00000 -0.00011 -0.00011 -3.11897 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -1.04631 0.00000 0.00000 0.00008 0.00008 -1.04623 D28 1.04631 -0.00000 0.00000 -0.00008 -0.00008 1.04623 D29 1.01398 -0.00000 0.00000 -0.00010 -0.00010 1.01388 D30 3.10926 -0.00000 0.00000 -0.00003 -0.00003 3.10924 D31 -1.08129 -0.00001 0.00000 -0.00018 -0.00018 -1.08148 D32 -1.01398 0.00000 0.00000 0.00010 0.00010 -1.01388 D33 1.08129 0.00001 0.00000 0.00018 0.00018 1.08148 D34 -3.10926 0.00000 0.00000 0.00003 0.00003 -3.10924 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.150411D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,3) 1.337 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5159 -DE/DX = -0.0002 ! ! R7 R(3,4) 1.0855 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0873 -DE/DX = 0.0 ! ! R9 R(6,7) 1.5321 -DE/DX = -0.0001 ! ! R10 R(6,14) 1.1024 -DE/DX = 0.0 ! ! R11 R(6,15) 1.1024 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5322 -DE/DX = 0.0 ! ! R13 R(7,12) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,13) 1.0979 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0959 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0971 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.1212 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.8164 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.1212 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.0697 -DE/DX = 0.0 ! ! A5 A(16,1,18) 106.4197 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.0697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4082 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.7103 -DE/DX = 0.0 ! ! A9 A(3,2,6) 123.8815 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 122.6016 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.1933 -DE/DX = 0.0 ! ! A12 A(4,3,5) 116.2051 -DE/DX = 0.0 ! ! A13 A(2,6,7) 117.1557 -DE/DX = -0.0001 ! ! A14 A(2,6,14) 108.197 -DE/DX = 0.0 ! ! A15 A(2,6,15) 108.197 -DE/DX = 0.0 ! ! A16 A(7,6,14) 109.0136 -DE/DX = 0.0 ! ! A17 A(7,6,15) 109.0136 -DE/DX = 0.0 ! ! A18 A(14,6,15) 104.5299 -DE/DX = 0.0 ! ! A19 A(6,7,8) 112.5337 -DE/DX = 0.0 ! ! A20 A(6,7,12) 109.423 -DE/DX = 0.0 ! ! A21 A(6,7,13) 109.423 -DE/DX = 0.0 ! ! A22 A(8,7,12) 109.4642 -DE/DX = 0.0 ! ! A23 A(8,7,13) 109.4642 -DE/DX = 0.0 ! ! A24 A(12,7,13) 106.3418 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.2872 -DE/DX = 0.0 ! ! A26 A(7,8,10) 111.2778 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.2778 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.6407 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.6407 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.5258 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -120.8504 -DE/DX = 0.0 ! ! D2 D(16,1,2,6) 59.1496 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(17,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 120.8504 -DE/DX = 0.0 ! ! D6 D(18,1,2,6) -59.1496 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,6,14) -56.3547 -DE/DX = 0.0 ! ! D13 D(1,2,6,15) 56.3547 -DE/DX = 0.0 ! ! D14 D(3,2,6,7) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,6,14) 123.6453 -DE/DX = 0.0 ! ! D16 D(3,2,6,15) -123.6453 -DE/DX = 0.0 ! ! D17 D(2,6,7,8) 180.0 -DE/DX = 0.0 ! ! D18 D(2,6,7,12) -58.0737 -DE/DX = 0.0 ! ! D19 D(2,6,7,13) 58.0737 -DE/DX = 0.0 ! ! D20 D(14,6,7,8) 56.7709 -DE/DX = 0.0 ! ! D21 D(14,6,7,12) 178.6973 -DE/DX = 0.0 ! ! D22 D(14,6,7,13) -65.1554 -DE/DX = 0.0 ! ! D23 D(15,6,7,8) -56.7709 -DE/DX = 0.0 ! ! D24 D(15,6,7,12) 65.1554 -DE/DX = 0.0 ! ! D25 D(15,6,7,13) -178.6973 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,10) -59.9494 -DE/DX = 0.0 ! ! D28 D(6,7,8,11) 59.9494 -DE/DX = 0.0 ! ! D29 D(12,7,8,9) 58.097 -DE/DX = 0.0 ! ! D30 D(12,7,8,10) 178.1476 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) -61.9536 -DE/DX = 0.0 ! ! D32 D(13,7,8,9) -58.097 -DE/DX = 0.0 ! ! D33 D(13,7,8,10) 61.9536 -DE/DX = 0.0 ! ! D34 D(13,7,8,11) -178.1476 -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 0.187215D+00 0.475853D+00 0.158727D+01 x -0.173549D+00 -0.441118D+00 -0.147141D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.702148D-01 -0.178468D+00 -0.595306D+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 0.635174D+02 0.941231D+01 0.104726D+02 aniso 0.253433D+02 0.375549D+01 0.417855D+01 xx 0.740286D+02 0.109699D+02 0.122057D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.468192D+02 0.693789D+01 0.771944D+01 zx -0.545340D+00 -0.808111D-01 -0.899144D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.697044D+02 0.103291D+02 0.114927D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00274942 0.00000000 -0.01174029 6 -2.64203435 0.00000000 -1.08514735 6 -3.05111943 0.00000000 -3.57835491 1 -4.93529192 0.00000000 -4.38916544 1 -1.48899155 0.00000000 -4.91307339 6 -4.73023568 0.00000000 0.87577258 6 -7.45699380 0.00000000 -0.09758233 6 -9.40112163 0.00000000 2.04811046 1 -11.33588475 0.00000000 1.30963238 1 -9.18937630 -1.67214260 3.25516454 1 -9.18937630 1.67214260 3.25516454 1 -7.75890613 1.66068619 -1.30404870 1 -7.75890613 -1.66068619 -1.30404870 1 -4.45389775 -1.64745384 2.12037262 1 -4.45389775 1.64745384 2.12037262 1 0.32255861 -1.66307147 1.19012896 1 1.43690375 -0.00000000 -1.50170411 1 0.32255861 1.66307147 1.19012896 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.187215D+00 0.475853D+00 0.158727D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.187215D+00 0.475853D+00 0.158727D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.635174D+02 0.941231D+01 0.104726D+02 aniso 0.253433D+02 0.375549D+01 0.417855D+01 xx 0.706919D+02 0.104755D+02 0.116555D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.468192D+02 0.693789D+01 0.771944D+01 zx -0.189532D+01 -0.280858D+00 -0.312497D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.730412D+02 0.108236D+02 0.120429D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C6H12\BESSELMAN\25-May-2021\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H12 2-methyl-1-pentene\\0,1\C,0.0063048694,0.,0.0009813397\C,0.00 79612688,0.,1.5114160759\C,1.1498139675,0.,2.2069131312\H,1.1736102,0. ,3.2921132261\H,2.1145914445,0.,1.7055095304\C,-1.3684076975,0.,2.1466 043895\C,-1.4321011053,0.,3.6773945563\C,-2.8705164928,0.,4.2052362376 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THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 7 minutes 29.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue May 25 08:41:09 2021.