Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043900/Gau-20014.inp" -scrdir="/home/scan-user-1/run/10043900/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20015. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 19-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1250256.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.71999 1.28726 -0.00009 C 1.53439 0.09967 0.00039 C 0.45906 -2.02958 -0.00074 C -0.98094 -2.02959 -0.00032 C -1.53439 0.09965 0.00021 C -0.72001 1.28725 -0.00022 H 1.28515 2.21998 -0.00031 H 2.13168 0.13441 -0.93719 H 0.76092 -2.54273 -0.93679 H -1.2833 -2.54342 -0.93584 H -2.13137 0.13416 -0.93757 H -1.28518 2.21996 -0.00058 H -2.13059 0.13438 0.93849 H -1.2828 -2.54338 0.93537 H 0.76143 -2.54405 0.93443 H 2.13028 0.1342 0.93887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.44 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.3854 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1122 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1122 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.44 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1093 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1093 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1093 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1093 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.44 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1122 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1122 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.3465 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.213 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.7642 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 106.122 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 106.1218 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 105.6386 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 105.6424 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 115.0 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.7954 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 106.8957 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 106.8995 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 105.8042 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 105.8024 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 115.0 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 104.57 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 105.8023 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 105.8047 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 112.3288 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 112.3089 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 115.0 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 130.9895 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 99.4889 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 99.5135 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 106.1238 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 106.1204 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 115.0 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 124.4405 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.2129 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 114.3466 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0479 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 118.6534 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -118.5623 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -179.9546 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -61.3491 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 61.4352 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0048 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9998 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.9925 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0025 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.0686 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 118.1137 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -118.2514 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -118.9249 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7426 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 122.8923 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 118.7904 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -123.0273 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) 0.6076 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0286 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 118.8137 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -118.7349 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -118.744 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.041 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 122.4925 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) 118.8047 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -122.4102 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 0.0412 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0211 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 121.2367 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -121.2169 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -114.2421 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 6.9735 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 124.5199 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 114.2778 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -124.5067 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) -6.9603 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -0.0511 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 179.9536 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -118.6418 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 61.363 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 118.5738 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -61.4215 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719992 1.287256 -0.000088 2 6 0 1.534390 0.099673 0.000388 3 6 0 0.459059 -2.029582 -0.000736 4 6 0 -0.980941 -2.029593 -0.000319 5 6 0 -1.534393 0.099653 0.000212 6 6 0 -0.720008 1.287247 -0.000217 7 1 0 1.285149 2.219976 -0.000310 8 1 0 2.131677 0.134406 -0.937194 9 1 0 0.760922 -2.542727 -0.936787 10 1 0 -1.283301 -2.543418 -0.935837 11 1 0 -2.131367 0.134164 -0.937572 12 1 0 -1.285176 2.219961 -0.000581 13 1 0 -2.130593 0.134384 0.938486 14 1 0 -1.282804 -2.543385 0.935373 15 1 0 0.761431 -2.544050 0.934426 16 1 0 2.130276 0.134202 0.938866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440000 0.000000 3 C 3.327086 2.385385 0.000000 4 C 3.727554 3.295552 1.440000 0.000000 5 C 2.548068 3.068783 2.916761 2.200000 0.000000 6 C 1.440000 2.548067 3.520164 3.327087 1.440000 7 H 1.090582 2.134903 4.329107 4.816015 3.527830 8 H 2.049412 1.112213 2.890925 3.904999 3.784179 9 H 3.943077 2.908406 1.109339 2.043126 3.623343 10 H 4.422994 3.975152 2.043102 1.109339 2.815149 11 H 3.215392 3.784010 3.502822 2.623693 1.112209 12 H 2.211478 3.527829 4.593579 4.260430 2.134903 13 H 3.214944 3.783296 3.503025 2.624091 1.112213 14 H 4.422679 3.974485 2.043130 1.109334 2.814867 15 H 3.943848 2.908464 1.109339 2.043103 3.623910 16 H 2.049408 1.112211 2.890982 3.904324 3.783129 6 7 8 9 10 6 C 0.000000 7 H 2.211479 0.000000 8 H 3.215444 2.438026 0.000000 9 H 4.211771 4.882126 3.007659 0.000000 10 H 3.983300 5.492001 4.339680 2.044224 0.000000 11 H 2.049431 4.111162 4.263044 3.940949 2.808676 12 H 1.090583 2.570325 4.111164 5.267466 4.854327 13 H 2.049391 4.110757 4.656729 4.363993 3.376628 14 H 3.983190 5.491766 4.726071 2.771606 1.871210 15 H 4.212725 4.883027 3.543255 1.871213 2.771067 16 H 3.214889 2.438595 1.876061 3.543890 4.726169 11 12 13 14 15 11 H 0.000000 12 H 2.438143 0.000000 13 H 1.876058 2.438484 0.000000 14 H 3.375981 4.854428 2.808773 0.000000 15 H 4.364113 5.268646 3.941805 2.044235 0.000000 16 H 4.656460 4.110750 4.260869 4.338041 3.007788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703788 -0.461164 0.000036 2 6 0 0.715098 -1.508107 0.000512 3 6 0 -1.593296 -0.906961 -0.000612 4 6 0 -1.897575 0.500525 -0.000195 5 6 0 0.066654 1.491384 0.000336 6 6 0 1.399511 0.946322 -0.000094 7 1 0 2.734865 -0.816480 -0.000186 8 1 0 0.875251 -2.084570 -0.937070 9 1 0 -2.031074 -1.310434 -0.936664 10 1 0 -2.463687 0.687489 -0.935714 11 1 0 -0.025753 2.082172 -0.937448 12 1 0 2.191748 1.695809 -0.000458 13 1 0 -0.025374 2.081462 0.938610 14 1 0 -2.463549 0.687010 0.935496 15 1 0 -2.032259 -1.311210 0.934549 16 1 0 0.874756 -2.083244 0.938990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840316 2.8125260 1.8163219 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8394312256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.275658700458 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0134 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.19D-03 Max=2.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.07D-04 Max=6.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.46D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.19D-05 Max=2.95D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.86D-06 Max=7.91D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.44D-06 Max=1.46D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=2.06D-07 Max=1.60D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.53D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=2.22D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -0.99594 -0.96306 -0.91611 -0.77824 -0.70270 Alpha occ. eigenvalues -- -0.62262 -0.57882 -0.57532 -0.52763 -0.50774 Alpha occ. eigenvalues -- -0.47927 -0.47835 -0.45324 -0.42538 -0.36164 Alpha occ. eigenvalues -- -0.32743 -0.29518 Alpha virt. eigenvalues -- -0.00575 0.03856 0.04229 0.18169 0.18450 Alpha virt. eigenvalues -- 0.19001 0.20680 0.20934 0.22039 0.22402 Alpha virt. eigenvalues -- 0.22519 0.22837 0.23040 0.23514 0.23835 Alpha virt. eigenvalues -- 0.24027 0.24264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.239450 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288365 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205052 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189825 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861291 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875051 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866810 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864898 0.000000 0.000000 0.000000 14 H 0.000000 0.866827 0.000000 0.000000 15 H 0.000000 0.000000 0.875049 0.000000 16 H 0.000000 0.000000 0.000000 0.862525 Mulliken charges: 1 1 C -0.154348 2 C -0.268884 3 C -0.239450 4 C -0.288365 5 C -0.205052 6 C -0.189825 7 H 0.138709 8 H 0.137443 9 H 0.124949 10 H 0.133190 11 H 0.135071 12 H 0.145859 13 H 0.135102 14 H 0.133173 15 H 0.124951 16 H 0.137475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015638 2 C 0.006034 3 C 0.010450 4 C -0.022001 5 C 0.065121 6 C -0.043965 APT charges: 1 1 C -0.154348 2 C -0.268884 3 C -0.239450 4 C -0.288365 5 C -0.205052 6 C -0.189825 7 H 0.138709 8 H 0.137443 9 H 0.124949 10 H 0.133190 11 H 0.135071 12 H 0.145859 13 H 0.135102 14 H 0.133173 15 H 0.124951 16 H 0.137475 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015638 2 C 0.006034 3 C 0.010450 4 C -0.022001 5 C 0.065121 6 C -0.043965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1269 Y= 0.1424 Z= 0.0002 Tot= 0.1907 N-N= 1.368394312256D+02 E-N=-2.325969452590D+02 KE=-2.055327790415D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.811 -6.457 61.722 0.019 -0.005 20.868 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 -0.121471170 0.002349178 -0.000019362 2 6 0.001603370 -0.034669295 -0.000007990 3 6 0.033687326 0.027351308 -0.000008045 4 6 -0.008196874 0.061042793 0.000046945 5 6 -0.028283815 -0.056517514 -0.000019711 6 6 0.127983747 -0.000910690 0.000004942 7 1 -0.005862018 0.000736000 -0.000010441 8 1 -0.005519922 -0.021688416 0.010320172 9 1 0.020766070 0.019327456 0.008910132 10 1 -0.020081713 0.019936220 0.008828307 11 1 0.002479012 -0.016900275 0.009542039 12 1 0.005242089 -0.000705468 -0.000007347 13 1 0.002485252 -0.016925089 -0.009538440 14 1 -0.020083093 0.019925597 -0.008818041 15 1 0.020764071 0.019341349 -0.008894001 16 1 -0.005512332 -0.021693154 -0.010329158 ------------------------------------------------------------------- Cartesian Forces: Max 0.127983747 RMS 0.031486158 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101378875 RMS 0.020476310 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05889 -0.02549 -0.00395 -0.00133 0.00353 Eigenvalues --- 0.01285 0.01530 0.01693 0.02105 0.02285 Eigenvalues --- 0.02373 0.02756 0.02778 0.02870 0.02951 Eigenvalues --- 0.03239 0.04642 0.05266 0.05712 0.05767 Eigenvalues --- 0.06984 0.07540 0.07549 0.09595 0.10281 Eigenvalues --- 0.10817 0.11550 0.11872 0.24177 0.24272 Eigenvalues --- 0.24369 0.24439 0.24554 0.24823 0.25014 Eigenvalues --- 0.25911 0.26230 0.26959 0.40200 0.47703 Eigenvalues --- 0.50040 0.52104 Eigenvectors required to have negative eigenvalues: R4 R10 A24 A23 A16 1 -0.73455 -0.61856 0.08354 0.08351 0.08253 R7 D27 D25 A22 A12 1 0.08142 0.07073 -0.07067 -0.06849 0.04678 RFO step: Lambda0=8.316717840D-02 Lambda=-1.00102003D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.03631163 RMS(Int)= 0.00475790 Iteration 2 RMS(Cart)= 0.00679756 RMS(Int)= 0.00064376 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00064374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72121 0.01565 0.00000 -0.00317 -0.00308 2.71813 R2 2.72121 -0.10138 0.00000 -0.05000 -0.04984 2.67137 R3 2.06090 -0.00241 0.00000 0.00355 0.00355 2.06445 R4 4.50772 -0.08457 0.00000 0.24453 0.24445 4.75218 R5 2.10178 -0.01234 0.00000 -0.01548 -0.01548 2.08630 R6 2.10177 -0.01234 0.00000 -0.01627 -0.01627 2.08551 R7 2.72121 0.03983 0.00000 -0.01057 -0.01074 2.71047 R8 2.09635 -0.01081 0.00000 -0.01337 -0.01337 2.08298 R9 2.09635 -0.01081 0.00000 -0.01313 -0.01313 2.08322 R10 4.15740 -0.08930 0.00000 -0.03882 -0.03885 4.11855 R11 2.09635 -0.01121 0.00000 -0.00973 -0.00973 2.08662 R12 2.09634 -0.01120 0.00000 -0.00907 -0.00907 2.08726 R13 2.72121 0.01826 0.00000 0.00749 0.00759 2.72879 R14 2.10177 -0.00990 0.00000 -0.00927 -0.00927 2.09250 R15 2.10178 -0.00991 0.00000 -0.01036 -0.01036 2.09142 R16 2.06090 -0.00332 0.00000 0.00368 0.00368 2.06458 A1 2.17190 0.01393 0.00000 0.01094 0.01100 2.18290 A2 1.99572 -0.00140 0.00000 -0.00051 -0.00054 1.99518 A3 2.11557 -0.01252 0.00000 -0.01043 -0.01046 2.10510 A4 2.07283 -0.01336 0.00000 -0.04475 -0.04481 2.02802 A5 1.85218 0.01826 0.00000 0.03866 0.03766 1.88983 A6 1.85218 0.01827 0.00000 0.04147 0.04021 1.89239 A7 1.84374 -0.01230 0.00000 -0.02299 -0.02238 1.82137 A8 1.84381 -0.01229 0.00000 -0.02916 -0.02887 1.81494 A9 2.00713 0.00074 0.00000 0.01625 0.01452 2.02165 A10 2.03846 -0.00793 0.00000 -0.02749 -0.02776 2.01071 A11 1.86568 -0.01530 0.00000 -0.03765 -0.03697 1.82871 A12 1.86575 -0.01530 0.00000 -0.03886 -0.03843 1.82732 A13 1.84663 0.01964 0.00000 0.04471 0.04367 1.89031 A14 1.84660 0.01964 0.00000 0.04307 0.04210 1.88870 A15 2.00713 -0.00049 0.00000 0.01793 0.01500 2.02213 A16 1.82509 0.01062 0.00000 0.01781 0.01758 1.84267 A17 1.84660 0.01110 0.00000 0.02767 0.02801 1.87461 A18 1.84664 0.01110 0.00000 0.02362 0.02401 1.87065 A19 1.96051 -0.01583 0.00000 -0.03488 -0.03551 1.92500 A20 1.96016 -0.01581 0.00000 -0.03958 -0.03989 1.92027 A21 2.00713 0.00387 0.00000 0.01567 0.01362 2.02075 A22 2.28620 -0.02153 0.00000 0.01051 0.01039 2.29658 A23 1.73641 -0.00802 0.00000 -0.03118 -0.03136 1.70505 A24 1.73684 -0.00804 0.00000 -0.03195 -0.03185 1.70499 A25 1.85221 0.01870 0.00000 0.02018 0.02022 1.87243 A26 1.85215 0.01871 0.00000 0.02444 0.02444 1.87659 A27 2.00713 -0.00280 0.00000 0.00519 0.00409 2.01122 A28 2.17190 0.01828 0.00000 0.03295 0.03300 2.20490 A29 2.11556 -0.01338 0.00000 -0.01629 -0.01632 2.09925 A30 1.99572 -0.00489 0.00000 -0.01666 -0.01669 1.97903 D1 0.00084 0.00001 0.00000 0.02128 0.02099 0.02182 D2 2.07089 -0.01010 0.00000 -0.00652 -0.00754 2.06336 D3 -2.06930 0.01012 0.00000 0.05492 0.05596 -2.01334 D4 -3.14080 0.00001 0.00000 0.02345 0.02302 -3.11778 D5 -1.07074 -0.01010 0.00000 -0.00436 -0.00550 -1.07625 D6 1.07225 0.01012 0.00000 0.05709 0.05799 1.13024 D7 0.00008 0.00000 0.00000 -0.00333 -0.00384 -0.00376 D8 3.14159 0.00000 0.00000 0.00039 -0.00002 3.14157 D9 -3.14146 0.00000 0.00000 -0.00563 -0.00599 3.13573 D10 0.00004 0.00000 0.00000 -0.00191 -0.00218 -0.00213 D11 -0.00120 0.00000 0.00000 -0.00737 -0.00724 -0.00844 D12 2.06147 0.00897 0.00000 0.00516 0.00518 2.06665 D13 -2.06388 -0.00897 0.00000 -0.01691 -0.01671 -2.08059 D14 -2.07563 -0.00582 0.00000 -0.01181 -0.01197 -2.08760 D15 -0.01296 0.00315 0.00000 0.00072 0.00045 -0.01251 D16 2.14487 -0.01479 0.00000 -0.02135 -0.02144 2.12344 D17 2.07328 0.00582 0.00000 -0.00410 -0.00389 2.06939 D18 -2.14723 0.01479 0.00000 0.00843 0.00853 -2.13870 D19 0.01060 -0.00315 0.00000 -0.01364 -0.01336 -0.00276 D20 0.00050 0.00001 0.00000 -0.01396 -0.01374 -0.01324 D21 2.07369 -0.00797 0.00000 -0.03269 -0.03277 2.04092 D22 -2.07231 0.00796 0.00000 0.01193 0.01225 -2.06007 D23 -2.07247 0.00984 0.00000 0.01769 0.01870 -2.05377 D24 0.00072 0.00186 0.00000 -0.00104 -0.00034 0.00038 D25 2.13790 0.01780 0.00000 0.04358 0.04468 2.18258 D26 2.07353 -0.00983 0.00000 -0.04835 -0.04911 2.02443 D27 -2.13646 -0.01780 0.00000 -0.06707 -0.06815 -2.20461 D28 0.00072 -0.00187 0.00000 -0.02246 -0.02312 -0.02241 D29 0.00037 -0.00001 0.00000 0.03663 0.03662 0.03699 D30 2.11598 0.00369 0.00000 0.03983 0.03941 2.15539 D31 -2.11563 -0.00369 0.00000 0.02786 0.02802 -2.08762 D32 -1.99390 -0.01168 0.00000 0.01030 0.01093 -1.98297 D33 0.12171 -0.00798 0.00000 0.01350 0.01372 0.13543 D34 2.17328 -0.01536 0.00000 0.00153 0.00233 2.17561 D35 1.99452 0.01167 0.00000 0.05596 0.05552 2.05004 D36 -2.17305 0.01536 0.00000 0.05917 0.05831 -2.11475 D37 -0.12148 0.00799 0.00000 0.04719 0.04691 -0.07457 D38 -0.00089 0.00000 0.00000 -0.02973 -0.03002 -0.03091 D39 3.14078 0.00000 0.00000 -0.03322 -0.03361 3.10717 D40 -2.07069 0.00827 0.00000 -0.01302 -0.01296 -2.08365 D41 1.07099 0.00827 0.00000 -0.01652 -0.01655 1.05443 D42 2.06950 -0.00829 0.00000 -0.04273 -0.04292 2.02658 D43 -1.07201 -0.00828 0.00000 -0.04622 -0.04652 -1.11852 Item Value Threshold Converged? Maximum Force 0.101379 0.000450 NO RMS Force 0.020476 0.000300 NO Maximum Displacement 0.126827 0.001800 NO RMS Displacement 0.040399 0.001200 NO Predicted change in Energy=-5.889686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717981 1.310187 -0.010181 2 6 0 1.577782 0.157210 0.007134 3 6 0 0.432762 -2.081717 -0.000973 4 6 0 -1.000746 -2.034625 -0.011461 5 6 0 -1.516964 0.082669 0.012300 6 6 0 -0.695062 1.269823 -0.005719 7 1 0 1.247183 2.265710 -0.029829 8 1 0 2.179716 0.160193 -0.918354 9 1 0 0.770059 -2.566634 -0.931602 10 1 0 -1.339688 -2.500918 -0.953229 11 1 0 -2.133312 0.095284 -0.907527 12 1 0 -1.272669 2.197069 -0.019925 13 1 0 -2.085923 0.085717 0.961579 14 1 0 -1.349917 -2.519482 0.917509 15 1 0 0.754836 -2.563979 0.936556 16 1 0 2.148276 0.161659 0.951833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438372 0.000000 3 C 3.403887 2.514743 0.000000 4 C 3.760557 3.384271 1.434319 0.000000 5 C 2.549958 3.095648 2.913103 2.179444 0.000000 6 C 1.413626 2.530592 3.536217 3.318561 1.444016 7 H 1.092458 2.134581 4.423148 4.852463 3.522492 8 H 2.069767 1.104020 2.986570 3.969260 3.812817 9 H 3.985156 2.992151 1.102264 2.065295 3.624945 10 H 4.432591 4.061967 2.055262 1.104192 2.763800 11 H 3.226622 3.822651 3.485098 2.573354 1.107306 12 H 2.179298 3.505257 4.606177 4.240430 2.128711 13 H 3.210221 3.786662 3.459487 2.572988 1.106732 14 H 4.450076 4.069998 2.052606 1.104532 2.760162 15 H 3.988337 2.990976 1.102392 2.064224 3.608333 16 H 2.071311 1.103603 2.980531 3.958274 3.784567 6 7 8 9 10 6 C 0.000000 7 H 2.182817 0.000000 8 H 3.213803 2.468257 0.000000 9 H 4.209779 4.938866 3.069674 0.000000 10 H 3.941041 5.501392 4.412362 2.110881 0.000000 11 H 2.064306 4.112037 4.313530 3.939029 2.715178 12 H 1.092528 2.520806 4.107919 5.262771 4.790264 13 H 2.066946 4.104248 4.662121 4.333098 3.303640 14 H 3.954746 5.526341 4.796808 2.813491 1.870858 15 H 4.205725 4.949970 3.590556 1.868223 2.821754 16 H 3.198360 2.490514 1.870451 3.590320 4.783772 11 12 13 14 15 11 H 0.000000 12 H 2.438451 0.000000 13 H 1.869732 2.466280 0.000000 14 H 3.283514 4.809428 2.707528 0.000000 15 H 4.337479 5.262434 3.884769 2.105310 0.000000 16 H 4.668364 4.097569 4.234891 4.407613 3.061211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743961 -0.374948 -0.008753 2 6 0 0.846502 -1.498863 0.008518 3 6 0 -1.609504 -0.958597 -0.000181 4 6 0 -1.927218 0.440050 -0.010919 5 6 0 -0.009861 1.475974 0.013113 6 6 0 1.346828 0.981741 -0.004553 7 1 0 2.802405 -0.644735 -0.028141 8 1 0 1.002124 -2.080514 -0.916861 9 1 0 -1.992919 -1.407890 -0.930833 10 1 0 -2.463984 0.649641 -0.952829 11 1 0 -0.153653 2.075280 -0.906822 12 1 0 2.097436 1.775470 -0.018703 13 1 0 -0.151296 2.027258 0.962291 14 1 0 -2.484931 0.655076 0.917904 15 1 0 -1.994605 -1.392247 0.937323 16 1 0 0.995177 -2.049484 0.953320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5027718 2.7425720 1.7895859 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6159383669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 0.000002 0.000154 -0.021409 Ang= 2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.269801933951 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0131 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.097471953 -0.002414365 0.000189306 2 6 0.002621980 -0.025371629 0.000101562 3 6 0.024684510 0.017730878 0.000257957 4 6 -0.003125150 0.059065851 0.000423489 5 6 -0.024325480 -0.055352027 -0.000020780 6 6 0.102251593 -0.000142995 -0.000741373 7 1 -0.004317828 0.000653899 -0.000303372 8 1 -0.005103897 -0.019278851 0.008789506 9 1 0.018223888 0.018133316 0.007814124 10 1 -0.017234663 0.018400225 0.007864658 11 1 0.002147610 -0.014018376 0.008147442 12 1 0.003632110 -0.000287227 -0.000297309 13 1 0.002211211 -0.014120009 -0.008116071 14 1 -0.017392532 0.018522799 -0.007798857 15 1 0.018457132 0.018060511 -0.007625807 16 1 -0.005258531 -0.019581997 -0.008684474 ------------------------------------------------------------------- Cartesian Forces: Max 0.102251593 RMS 0.026249531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083556568 RMS 0.017541265 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06066 -0.02402 -0.00431 -0.00134 0.00353 Eigenvalues --- 0.01285 0.01530 0.01693 0.02104 0.02283 Eigenvalues --- 0.02372 0.02756 0.02775 0.02871 0.02950 Eigenvalues --- 0.03239 0.04621 0.05264 0.05707 0.05736 Eigenvalues --- 0.06982 0.07537 0.07543 0.09592 0.10277 Eigenvalues --- 0.10786 0.11532 0.11874 0.24176 0.24272 Eigenvalues --- 0.24368 0.24439 0.24558 0.24825 0.25025 Eigenvalues --- 0.25910 0.26234 0.26958 0.40323 0.47692 Eigenvalues --- 0.50044 0.52095 Eigenvectors required to have negative eigenvalues: R4 R10 A24 A23 R7 1 -0.73528 -0.61526 0.08462 0.08403 0.08219 A16 D27 D25 A22 A12 1 0.08080 0.07653 -0.07518 -0.06844 0.04945 RFO step: Lambda0=7.065647128D-02 Lambda=-8.48352998D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03689225 RMS(Int)= 0.00479808 Iteration 2 RMS(Cart)= 0.00684755 RMS(Int)= 0.00069904 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00069901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71813 0.01251 0.00000 -0.00487 -0.00476 2.71337 R2 2.67137 -0.07903 0.00000 -0.03671 -0.03652 2.63485 R3 2.06445 -0.00151 0.00000 0.00354 0.00354 2.06798 R4 4.75218 -0.07227 0.00000 0.24457 0.24446 4.99664 R5 2.08630 -0.01020 0.00000 -0.01383 -0.01383 2.07247 R6 2.08551 -0.01023 0.00000 -0.01495 -0.01495 2.07055 R7 2.71047 0.03126 0.00000 -0.01470 -0.01489 2.69558 R8 2.08298 -0.00900 0.00000 -0.01205 -0.01205 2.07092 R9 2.08322 -0.00899 0.00000 -0.01173 -0.01173 2.07149 R10 4.11855 -0.08356 0.00000 -0.05123 -0.05125 4.06730 R11 2.08662 -0.00919 0.00000 -0.00828 -0.00828 2.07834 R12 2.08726 -0.00919 0.00000 -0.00763 -0.00763 2.07963 R13 2.72879 0.01459 0.00000 0.00566 0.00579 2.73458 R14 2.09250 -0.00812 0.00000 -0.00780 -0.00780 2.08470 R15 2.09142 -0.00814 0.00000 -0.00906 -0.00906 2.08236 R16 2.06458 -0.00216 0.00000 0.00385 0.00385 2.06843 A1 2.18290 0.01139 0.00000 0.01026 0.01033 2.19323 A2 1.99518 -0.00147 0.00000 0.00015 0.00011 1.99530 A3 2.10510 -0.00993 0.00000 -0.01041 -0.01045 2.09466 A4 2.02802 -0.01275 0.00000 -0.04651 -0.04652 1.98149 A5 1.88983 0.01563 0.00000 0.03648 0.03533 1.92517 A6 1.89239 0.01574 0.00000 0.04047 0.03898 1.93137 A7 1.82137 -0.01052 0.00000 -0.02077 -0.02009 1.80128 A8 1.81494 -0.01062 0.00000 -0.03075 -0.03040 1.78454 A9 2.02165 -0.00030 0.00000 0.01412 0.01234 2.03399 A10 2.01071 -0.00670 0.00000 -0.02819 -0.02846 1.98224 A11 1.82871 -0.01379 0.00000 -0.03898 -0.03814 1.79058 A12 1.82732 -0.01361 0.00000 -0.04033 -0.03974 1.78758 A13 1.89031 0.01677 0.00000 0.04431 0.04303 1.93333 A14 1.88870 0.01670 0.00000 0.04220 0.04097 1.92967 A15 2.02213 -0.00192 0.00000 0.01438 0.01123 2.03336 A16 1.84267 0.01126 0.00000 0.02067 0.02039 1.86307 A17 1.87461 0.00986 0.00000 0.02927 0.02960 1.90421 A18 1.87065 0.01008 0.00000 0.02509 0.02548 1.89613 A19 1.92500 -0.01530 0.00000 -0.03848 -0.03911 1.88589 A20 1.92027 -0.01547 0.00000 -0.04327 -0.04359 1.87668 A21 2.02075 0.00233 0.00000 0.01253 0.01010 2.03085 A22 2.29658 -0.01869 0.00000 0.01069 0.01053 2.30711 A23 1.70505 -0.00648 0.00000 -0.02933 -0.02945 1.67560 A24 1.70499 -0.00643 0.00000 -0.03032 -0.03020 1.67480 A25 1.87243 0.01552 0.00000 0.01787 0.01791 1.89034 A26 1.87659 0.01550 0.00000 0.02297 0.02297 1.89955 A27 2.01122 -0.00311 0.00000 0.00332 0.00236 2.01358 A28 2.20490 0.01549 0.00000 0.03191 0.03200 2.23690 A29 2.09925 -0.01077 0.00000 -0.01610 -0.01614 2.08310 A30 1.97903 -0.00472 0.00000 -0.01582 -0.01587 1.96316 D1 0.02182 0.00017 0.00000 0.02021 0.01988 0.04170 D2 2.06336 -0.00992 0.00000 -0.00890 -0.00991 2.05344 D3 -2.01334 0.01032 0.00000 0.05918 0.06021 -1.95313 D4 -3.11778 0.00018 0.00000 0.02306 0.02263 -3.09515 D5 -1.07625 -0.00991 0.00000 -0.00606 -0.00717 -1.08341 D6 1.13024 0.01034 0.00000 0.06203 0.06296 1.19320 D7 -0.00376 0.00006 0.00000 -0.00420 -0.00467 -0.00842 D8 3.14157 -0.00001 0.00000 0.00044 0.00007 -3.14155 D9 3.13573 0.00006 0.00000 -0.00720 -0.00754 3.12819 D10 -0.00213 -0.00001 0.00000 -0.00256 -0.00281 -0.00494 D11 -0.00844 -0.00009 0.00000 -0.00588 -0.00580 -0.01424 D12 2.06665 0.00752 0.00000 0.00659 0.00653 2.07319 D13 -2.08059 -0.00777 0.00000 -0.01496 -0.01480 -2.09539 D14 -2.08760 -0.00498 0.00000 -0.01045 -0.01060 -2.09820 D15 -0.01251 0.00263 0.00000 0.00202 0.00174 -0.01077 D16 2.12344 -0.01266 0.00000 -0.01954 -0.01960 2.10384 D17 2.06939 0.00496 0.00000 -0.00296 -0.00271 2.06668 D18 -2.13870 0.01256 0.00000 0.00951 0.00963 -2.12908 D19 -0.00276 -0.00273 0.00000 -0.01204 -0.01171 -0.01447 D20 -0.01324 -0.00020 0.00000 -0.01471 -0.01450 -0.02774 D21 2.04092 -0.00748 0.00000 -0.03469 -0.03479 2.00613 D22 -2.06007 0.00726 0.00000 0.01295 0.01329 -2.04677 D23 -2.05377 0.00962 0.00000 0.02086 0.02189 -2.03188 D24 0.00038 0.00235 0.00000 0.00089 0.00160 0.00198 D25 2.18258 0.01709 0.00000 0.04853 0.04969 2.23227 D26 2.02443 -0.00984 0.00000 -0.05337 -0.05417 1.97026 D27 -2.20461 -0.01711 0.00000 -0.07335 -0.07446 -2.27907 D28 -0.02241 -0.00237 0.00000 -0.02570 -0.02638 -0.04878 D29 0.03699 -0.00006 0.00000 0.03779 0.03779 0.07479 D30 2.15539 0.00303 0.00000 0.03933 0.03896 2.19435 D31 -2.08762 -0.00302 0.00000 0.02965 0.02979 -2.05782 D32 -1.98297 -0.01029 0.00000 0.01098 0.01174 -1.97123 D33 0.13543 -0.00720 0.00000 0.01253 0.01291 0.14834 D34 2.17561 -0.01325 0.00000 0.00284 0.00374 2.17935 D35 2.05004 0.01030 0.00000 0.05735 0.05677 2.10681 D36 -2.11475 0.01338 0.00000 0.05889 0.05794 -2.05681 D37 -0.07457 0.00733 0.00000 0.04921 0.04878 -0.02579 D38 -0.03091 -0.00020 0.00000 -0.03069 -0.03096 -0.06187 D39 3.10717 -0.00015 0.00000 -0.03507 -0.03543 3.07174 D40 -2.08365 0.00711 0.00000 -0.01429 -0.01423 -2.09788 D41 1.05443 0.00716 0.00000 -0.01866 -0.01870 1.03573 D42 2.02658 -0.00762 0.00000 -0.04262 -0.04278 1.98380 D43 -1.11852 -0.00757 0.00000 -0.04699 -0.04725 -1.16577 Item Value Threshold Converged? Maximum Force 0.083557 0.000450 NO RMS Force 0.017541 0.000300 NO Maximum Displacement 0.124483 0.001800 NO RMS Displacement 0.040840 0.001200 NO Predicted change in Energy=-6.172455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718900 1.329826 -0.019923 2 6 0 1.622563 0.214514 0.013857 3 6 0 0.404223 -2.132127 -0.001158 4 6 0 -1.018812 -2.035972 -0.022563 5 6 0 -1.499420 0.061476 0.024556 6 6 0 -0.673015 1.248853 -0.010442 7 1 0 1.210135 2.306865 -0.060426 8 1 0 2.228651 0.187987 -0.899769 9 1 0 0.776841 -2.588879 -0.925009 10 1 0 -1.393346 -2.450257 -0.970018 11 1 0 -2.134585 0.054623 -0.877397 12 1 0 -1.264235 2.169566 -0.039115 13 1 0 -2.041142 0.033187 0.983727 14 1 0 -1.415791 -2.487713 0.899078 15 1 0 0.745667 -2.581077 0.938779 16 1 0 2.167679 0.187295 0.963933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435851 0.000000 3 C 3.476276 2.644107 0.000000 4 C 3.787908 3.470285 1.426441 0.000000 5 C 2.555706 3.125750 2.904551 2.152323 0.000000 6 C 1.394300 2.517960 3.548458 3.302998 1.447078 7 H 1.094330 2.133904 4.511947 4.881585 3.520040 8 H 2.087409 1.096704 3.085283 4.032556 3.843032 9 H 4.022286 3.075017 1.095886 2.084343 3.620417 10 H 4.433204 4.143033 2.066676 1.099809 2.703560 11 H 3.240954 3.864720 3.463411 2.519182 1.103178 12 H 2.153684 3.486923 4.614083 4.212725 2.122123 13 H 3.210361 3.794241 3.411509 2.517776 1.101940 14 H 4.469348 4.161399 2.061387 1.100492 2.696321 15 H 4.026784 3.072419 1.096185 2.081996 3.585987 16 H 2.091008 1.095690 3.069348 4.008718 3.787595 6 7 8 9 10 6 C 0.000000 7 H 2.160588 0.000000 8 H 3.214966 2.496301 0.000000 9 H 4.203177 4.990346 3.133588 0.000000 10 H 3.888840 5.498698 4.481532 2.175075 0.000000 11 H 2.077013 4.114267 4.365332 3.932781 2.613893 12 H 1.094566 2.478268 4.107023 5.252960 4.714448 13 H 2.082784 4.102520 4.669332 4.296455 3.225563 14 H 3.916742 5.550145 4.865920 2.853973 1.869606 15 H 4.193095 5.010601 3.639672 1.864065 2.869843 16 H 3.185256 2.541413 1.864699 3.634511 4.835054 11 12 13 14 15 11 H 0.000000 12 H 2.435818 0.000000 13 H 1.863591 2.492770 0.000000 14 H 3.183708 4.753254 2.598686 0.000000 15 H 4.305956 5.250199 3.821349 2.163838 0.000000 16 H 4.681621 4.088220 4.211689 4.472262 3.112335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.777516 -0.293332 -0.017118 2 6 0 0.975979 -1.484172 0.016132 3 6 0 -1.624668 -1.007027 -0.000433 4 6 0 -1.949754 0.381709 -0.021979 5 6 0 -0.085270 1.455889 0.026307 6 6 0 1.292180 1.013739 -0.007878 7 1 0 2.855643 -0.476668 -0.056978 8 1 0 1.128786 -2.071388 -0.897426 9 1 0 -1.951609 -1.497103 -0.924500 10 1 0 -2.455039 0.618426 -0.969730 11 1 0 -0.277419 2.061194 -0.875739 12 1 0 1.999224 1.848826 -0.036092 13 1 0 -0.271652 1.965498 0.985385 14 1 0 -2.498555 0.628836 0.899341 15 1 0 -1.954410 -1.465085 0.939287 16 1 0 1.109132 -2.013370 0.966267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5263749 2.6778815 1.7652799 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.4463376069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.000177 0.000274 -0.020378 Ang= -2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.263820754835 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0128 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.076368157 -0.005668479 0.000598113 2 6 0.003324719 -0.017118388 0.000181106 3 6 0.017027248 0.009338979 0.000416562 4 6 0.000451156 0.055704806 0.000770731 5 6 -0.020290384 -0.052766971 -0.000024860 6 6 0.079398011 0.000085732 -0.001085683 7 1 -0.003145725 0.000575934 -0.000871532 8 1 -0.004394508 -0.016748456 0.007288308 9 1 0.015924687 0.016909621 0.006566358 10 1 -0.014441160 0.016577895 0.006888120 11 1 0.001623529 -0.011148745 0.006818781 12 1 0.002399472 0.000008419 -0.000803759 13 1 0.002045007 -0.011536031 -0.006632092 14 1 -0.014785863 0.016889873 -0.006780793 15 1 0.016325521 0.016665028 -0.006312837 16 1 -0.005093552 -0.017769218 -0.007016524 ------------------------------------------------------------------- Cartesian Forces: Max 0.079398011 RMS 0.021657608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076449767 RMS 0.014856596 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06271 -0.01937 -0.00505 -0.00131 0.00352 Eigenvalues --- 0.01286 0.01531 0.01692 0.02102 0.02278 Eigenvalues --- 0.02366 0.02754 0.02776 0.02874 0.02946 Eigenvalues --- 0.03239 0.04595 0.05258 0.05660 0.05725 Eigenvalues --- 0.06973 0.07528 0.07547 0.09588 0.10264 Eigenvalues --- 0.10695 0.11476 0.11868 0.24176 0.24272 Eigenvalues --- 0.24368 0.24439 0.24564 0.24827 0.25051 Eigenvalues --- 0.25908 0.26240 0.26957 0.40512 0.47670 Eigenvalues --- 0.50022 0.52087 Eigenvectors required to have negative eigenvalues: R4 R10 A24 A23 D27 1 -0.72697 -0.62086 0.08579 0.08398 0.08322 R7 A16 D25 A22 A12 1 0.08286 0.08080 -0.08007 -0.06639 0.05278 RFO step: Lambda0=5.797058301D-02 Lambda=-7.08503832D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03697495 RMS(Int)= 0.00494612 Iteration 2 RMS(Cart)= 0.00707464 RMS(Int)= 0.00070785 Iteration 3 RMS(Cart)= 0.00001018 RMS(Int)= 0.00070782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71337 0.00988 0.00000 -0.00645 -0.00633 2.70703 R2 2.63485 -0.05985 0.00000 -0.02307 -0.02285 2.61199 R3 2.06798 -0.00087 0.00000 0.00340 0.00340 2.07138 R4 4.99664 -0.06062 0.00000 0.24583 0.24570 5.24233 R5 2.07247 -0.00810 0.00000 -0.01119 -0.01119 2.06128 R6 2.07055 -0.00818 0.00000 -0.01306 -0.01306 2.05750 R7 2.69558 0.02420 0.00000 -0.01722 -0.01742 2.67816 R8 2.07092 -0.00717 0.00000 -0.01004 -0.01004 2.06088 R9 2.07149 -0.00715 0.00000 -0.00953 -0.00953 2.06196 R10 4.06730 -0.07645 0.00000 -0.06642 -0.06642 4.00088 R11 2.07834 -0.00726 0.00000 -0.00612 -0.00612 2.07222 R12 2.07963 -0.00728 0.00000 -0.00550 -0.00550 2.07412 R13 2.73458 0.01113 0.00000 0.00346 0.00361 2.73819 R14 2.08470 -0.00644 0.00000 -0.00547 -0.00547 2.07923 R15 2.08236 -0.00648 0.00000 -0.00708 -0.00708 2.07529 R16 2.06843 -0.00127 0.00000 0.00397 0.00397 2.07240 A1 2.19323 0.00929 0.00000 0.01014 0.01025 2.20348 A2 1.99530 -0.00146 0.00000 0.00074 0.00069 1.99598 A3 2.09466 -0.00783 0.00000 -0.01091 -0.01097 2.08369 A4 1.98149 -0.01190 0.00000 -0.04898 -0.04893 1.93257 A5 1.92517 0.01290 0.00000 0.03229 0.03110 1.95627 A6 1.93137 0.01331 0.00000 0.03950 0.03770 1.96907 A7 1.80128 -0.00864 0.00000 -0.01537 -0.01468 1.78660 A8 1.78454 -0.00918 0.00000 -0.03349 -0.03304 1.75150 A9 2.03399 -0.00107 0.00000 0.01212 0.01041 2.04440 A10 1.98224 -0.00564 0.00000 -0.02906 -0.02931 1.95293 A11 1.79058 -0.01222 0.00000 -0.03910 -0.03811 1.75246 A12 1.78758 -0.01185 0.00000 -0.04016 -0.03948 1.74810 A13 1.93333 0.01403 0.00000 0.04250 0.04100 1.97433 A14 1.92967 0.01383 0.00000 0.03912 0.03767 1.96733 A15 2.03336 -0.00297 0.00000 0.01085 0.00774 2.04110 A16 1.86307 0.01130 0.00000 0.02331 0.02295 1.88602 A17 1.90421 0.00865 0.00000 0.02869 0.02900 1.93321 A18 1.89613 0.00904 0.00000 0.02437 0.02473 1.92086 A19 1.88589 -0.01442 0.00000 -0.03916 -0.03973 1.84616 A20 1.87668 -0.01477 0.00000 -0.04444 -0.04468 1.83201 A21 2.03085 0.00078 0.00000 0.00749 0.00503 2.03588 A22 2.30711 -0.01596 0.00000 0.01160 0.01143 2.31854 A23 1.67560 -0.00490 0.00000 -0.02445 -0.02453 1.65107 A24 1.67480 -0.00492 0.00000 -0.02715 -0.02704 1.64775 A25 1.89034 0.01247 0.00000 0.01326 0.01330 1.90364 A26 1.89955 0.01253 0.00000 0.02024 0.02026 1.91982 A27 2.01358 -0.00312 0.00000 0.00048 -0.00022 2.01336 A28 2.23690 0.01288 0.00000 0.03083 0.03096 2.26786 A29 2.08310 -0.00854 0.00000 -0.01627 -0.01634 2.06676 A30 1.96316 -0.00433 0.00000 -0.01460 -0.01468 1.94848 D1 0.04170 0.00030 0.00000 0.01714 0.01680 0.05850 D2 2.05344 -0.00936 0.00000 -0.01102 -0.01194 2.04151 D3 -1.95313 0.01041 0.00000 0.06329 0.06431 -1.88883 D4 -3.09515 0.00040 0.00000 0.02193 0.02150 -3.07365 D5 -1.08341 -0.00927 0.00000 -0.00624 -0.00723 -1.09065 D6 1.19320 0.01050 0.00000 0.06808 0.06901 1.26221 D7 -0.00842 0.00011 0.00000 -0.00461 -0.00499 -0.01341 D8 -3.14155 0.00006 0.00000 0.00206 0.00174 -3.13981 D9 3.12819 0.00003 0.00000 -0.00961 -0.00987 3.11831 D10 -0.00494 -0.00002 0.00000 -0.00295 -0.00314 -0.00808 D11 -0.01424 -0.00026 0.00000 -0.00342 -0.00343 -0.01768 D12 2.07319 0.00608 0.00000 0.00842 0.00827 2.08146 D13 -2.09539 -0.00665 0.00000 -0.01085 -0.01080 -2.10618 D14 -2.09820 -0.00423 0.00000 -0.00744 -0.00755 -2.10575 D15 -0.01077 0.00211 0.00000 0.00440 0.00416 -0.00662 D16 2.10384 -0.01062 0.00000 -0.01487 -0.01492 2.08892 D17 2.06668 0.00411 0.00000 -0.00105 -0.00071 2.06597 D18 -2.12908 0.01045 0.00000 0.01079 0.01100 -2.11808 D19 -0.01447 -0.00227 0.00000 -0.00848 -0.00807 -0.02254 D20 -0.02774 -0.00037 0.00000 -0.01488 -0.01466 -0.04240 D21 2.00613 -0.00683 0.00000 -0.03373 -0.03380 1.97233 D22 -2.04677 0.00650 0.00000 0.01276 0.01307 -2.03371 D23 -2.03188 0.00925 0.00000 0.02431 0.02530 -2.00658 D24 0.00198 0.00279 0.00000 0.00546 0.00617 0.00815 D25 2.23227 0.01613 0.00000 0.05194 0.05303 2.28530 D26 1.97026 -0.00965 0.00000 -0.05741 -0.05816 1.91210 D27 -2.27907 -0.01610 0.00000 -0.07626 -0.07729 -2.35636 D28 -0.04878 -0.00277 0.00000 -0.02977 -0.03043 -0.07921 D29 0.07479 -0.00003 0.00000 0.03650 0.03651 0.11129 D30 2.19435 0.00247 0.00000 0.03683 0.03653 2.23088 D31 -2.05782 -0.00238 0.00000 0.02860 0.02871 -2.02911 D32 -1.97123 -0.00872 0.00000 0.01068 0.01148 -1.95975 D33 0.14834 -0.00623 0.00000 0.01101 0.01150 0.15984 D34 2.17935 -0.01107 0.00000 0.00278 0.00368 2.18304 D35 2.10681 0.00884 0.00000 0.05454 0.05391 2.16073 D36 -2.05681 0.01133 0.00000 0.05487 0.05394 -2.00287 D37 -0.02579 0.00649 0.00000 0.04664 0.04612 0.02032 D38 -0.06187 -0.00043 0.00000 -0.02927 -0.02948 -0.09135 D39 3.07174 -0.00040 0.00000 -0.03557 -0.03588 3.03586 D40 -2.09788 0.00578 0.00000 -0.01580 -0.01578 -2.11365 D41 1.03573 0.00581 0.00000 -0.02211 -0.02217 1.01356 D42 1.98380 -0.00687 0.00000 -0.03854 -0.03862 1.94518 D43 -1.16577 -0.00684 0.00000 -0.04485 -0.04502 -1.21079 Item Value Threshold Converged? Maximum Force 0.076450 0.000450 NO RMS Force 0.014857 0.000300 NO Maximum Displacement 0.118635 0.001800 NO RMS Displacement 0.041020 0.001200 NO Predicted change in Energy=-6.181275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722898 1.346162 -0.028239 2 6 0 1.669440 0.272009 0.019825 3 6 0 0.373208 -2.180563 -0.001099 4 6 0 -1.035982 -2.033281 -0.032780 5 6 0 -1.481449 0.035350 0.036125 6 6 0 -0.653791 1.223654 -0.013640 7 1 0 1.173516 2.343441 -0.090464 8 1 0 2.278967 0.221759 -0.883366 9 1 0 0.779560 -2.610378 -0.917332 10 1 0 -1.443313 -2.394438 -0.984678 11 1 0 -2.134234 0.014576 -0.849346 12 1 0 -1.259490 2.136829 -0.057448 13 1 0 -1.998689 -0.021835 1.003194 14 1 0 -1.478570 -2.449142 0.881472 15 1 0 0.732410 -2.596132 0.941699 16 1 0 2.189833 0.210158 0.974187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432500 0.000000 3 C 3.544123 2.774124 0.000000 4 C 3.809766 3.554776 1.417220 0.000000 5 C 2.565447 3.159806 2.889881 2.117173 0.000000 6 C 1.382206 2.510806 3.555781 3.279338 1.448986 7 H 1.096127 2.132823 4.595116 4.903152 3.520249 8 H 2.101636 1.090781 3.190841 4.098487 3.875687 9 H 4.055602 3.158845 1.090571 2.100397 3.608479 10 H 4.427114 4.219976 2.076757 1.096569 2.635786 11 H 3.257383 3.910200 3.438812 2.463058 1.100282 12 H 2.134449 3.473062 4.616140 4.176168 2.115239 13 H 3.215946 3.809006 3.360745 2.458854 1.098194 14 H 4.480889 4.249360 2.068852 1.097579 2.624371 15 H 4.059871 3.155013 1.091142 2.096097 3.556113 16 H 2.108853 1.088780 3.157032 4.056215 3.793261 6 7 8 9 10 6 C 0.000000 7 H 2.144499 0.000000 8 H 3.218895 2.520367 0.000000 9 H 4.191772 5.037780 3.204742 0.000000 10 H 3.828427 5.485883 4.550837 2.234352 0.000000 11 H 2.086141 4.115911 4.418193 3.922398 2.509789 12 H 1.096668 2.441987 4.107349 5.237661 4.628815 13 H 2.096174 4.105302 4.681537 4.255308 3.144730 14 H 3.869227 5.563009 4.936340 2.891512 1.867285 15 H 4.174325 5.065503 3.696378 1.859683 2.912967 16 H 3.176346 2.591771 1.859727 3.677246 4.880658 11 12 13 14 15 11 H 0.000000 12 H 2.428216 0.000000 13 H 1.857850 2.516188 0.000000 14 H 3.081483 4.686224 2.485390 0.000000 15 H 4.270982 5.231337 3.753624 2.216679 0.000000 16 H 4.696923 4.083401 4.195042 4.531848 3.162341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805623 -0.214641 -0.024194 2 6 0 1.105904 -1.463747 0.022529 3 6 0 -1.637654 -1.053760 -0.001167 4 6 0 -1.965778 0.324595 -0.032558 5 6 0 -0.161838 1.430547 0.038814 6 6 0 1.233685 1.043599 -0.009625 7 1 0 2.895955 -0.309180 -0.085286 8 1 0 1.261515 -2.055048 -0.880771 9 1 0 -1.907482 -1.579183 -0.917939 10 1 0 -2.440509 0.589627 -0.984846 11 1 0 -0.396864 2.039954 -0.846627 12 1 0 1.894504 1.917771 -0.052310 13 1 0 -0.388288 1.899136 1.005858 14 1 0 -2.505823 0.603884 0.881242 15 1 0 -1.911680 -1.530846 0.941112 16 1 0 1.219017 -1.975668 0.976775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5559544 2.6174220 1.7431361 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3196449581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 -0.000353 0.000357 -0.019987 Ang= -2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.257889818979 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0125 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.060179577 -0.007821959 0.001227105 2 6 0.003476903 -0.010255286 0.000229677 3 6 0.011416576 0.002642437 0.000529533 4 6 0.002371463 0.051266920 0.000960098 5 6 -0.016578474 -0.048786807 0.000047696 6 6 0.061696039 0.000172756 -0.000958014 7 1 -0.002338821 0.000413819 -0.001783328 8 1 -0.003407344 -0.014116845 0.006043221 9 1 0.013846724 0.015666947 0.005391332 10 1 -0.011777070 0.014511043 0.005941941 11 1 0.000900585 -0.008382313 0.005694594 12 1 0.001588197 0.000148156 -0.001582185 13 1 0.002073685 -0.009260691 -0.005178375 14 1 -0.012341017 0.015022267 -0.005842519 15 1 0.014393778 0.015157825 -0.005186398 16 1 -0.005141649 -0.016378268 -0.005534378 ------------------------------------------------------------------- Cartesian Forces: Max 0.061696039 RMS 0.018010486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068126771 RMS 0.012535942 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06374 -0.01332 -0.00592 -0.00118 0.00353 Eigenvalues --- 0.01290 0.01534 0.01691 0.02099 0.02269 Eigenvalues --- 0.02354 0.02752 0.02782 0.02874 0.02940 Eigenvalues --- 0.03249 0.04578 0.05247 0.05576 0.05736 Eigenvalues --- 0.06956 0.07526 0.07570 0.09578 0.10230 Eigenvalues --- 0.10565 0.11384 0.11848 0.24174 0.24271 Eigenvalues --- 0.24366 0.24438 0.24564 0.24826 0.25075 Eigenvalues --- 0.25905 0.26235 0.26955 0.40507 0.47637 Eigenvalues --- 0.49964 0.52052 Eigenvectors required to have negative eigenvalues: R4 R10 D27 A24 D25 1 0.70969 0.63709 -0.08788 -0.08652 0.08364 A23 A16 R7 A22 D43 1 -0.08318 -0.08291 -0.08218 0.06258 -0.05631 RFO step: Lambda0=4.662652037D-02 Lambda=-5.83775809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.03591610 RMS(Int)= 0.00529883 Iteration 2 RMS(Cart)= 0.00762429 RMS(Int)= 0.00066343 Iteration 3 RMS(Cart)= 0.00001184 RMS(Int)= 0.00066339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70703 0.00760 0.00000 -0.00777 -0.00767 2.69937 R2 2.61199 -0.04583 0.00000 -0.01568 -0.01545 2.59654 R3 2.07138 -0.00048 0.00000 0.00344 0.00344 2.07482 R4 5.24233 -0.05037 0.00000 0.24933 0.24917 5.49151 R5 2.06128 -0.00626 0.00000 -0.00850 -0.00850 2.05278 R6 2.05750 -0.00638 0.00000 -0.01134 -0.01134 2.04616 R7 2.67816 0.01898 0.00000 -0.01688 -0.01708 2.66107 R8 2.06088 -0.00554 0.00000 -0.00820 -0.00820 2.05268 R9 2.06196 -0.00552 0.00000 -0.00737 -0.00737 2.05459 R10 4.00088 -0.06813 0.00000 -0.07666 -0.07664 3.92423 R11 2.07222 -0.00556 0.00000 -0.00383 -0.00383 2.06839 R12 2.07412 -0.00558 0.00000 -0.00319 -0.00319 2.07093 R13 2.73819 0.00810 0.00000 0.00159 0.00177 2.73995 R14 2.07923 -0.00496 0.00000 -0.00291 -0.00291 2.07632 R15 2.07529 -0.00505 0.00000 -0.00502 -0.00502 2.07026 R16 2.07240 -0.00069 0.00000 0.00425 0.00425 2.07666 A1 2.20348 0.00771 0.00000 0.01110 0.01123 2.21471 A2 1.99598 -0.00145 0.00000 0.00013 0.00006 1.99604 A3 2.08369 -0.00626 0.00000 -0.01130 -0.01138 2.07231 A4 1.93257 -0.01075 0.00000 -0.05116 -0.05105 1.88151 A5 1.95627 0.01022 0.00000 0.02659 0.02550 1.98177 A6 1.96907 0.01106 0.00000 0.03860 0.03640 2.00547 A7 1.78660 -0.00675 0.00000 -0.00722 -0.00662 1.77998 A8 1.75150 -0.00805 0.00000 -0.03831 -0.03770 1.71380 A9 2.04440 -0.00156 0.00000 0.01041 0.00884 2.05324 A10 1.95293 -0.00489 0.00000 -0.03028 -0.03051 1.92242 A11 1.75246 -0.01057 0.00000 -0.03691 -0.03583 1.71664 A12 1.74810 -0.01006 0.00000 -0.03799 -0.03731 1.71079 A13 1.97433 0.01152 0.00000 0.03915 0.03750 2.01183 A14 1.96733 0.01115 0.00000 0.03372 0.03220 1.99953 A15 2.04110 -0.00364 0.00000 0.00751 0.00472 2.04582 A16 1.88602 0.01067 0.00000 0.02443 0.02402 1.91004 A17 1.93321 0.00749 0.00000 0.02559 0.02585 1.95906 A18 1.92086 0.00798 0.00000 0.02102 0.02135 1.94221 A19 1.84616 -0.01312 0.00000 -0.03580 -0.03626 1.80990 A20 1.83201 -0.01361 0.00000 -0.04115 -0.04125 1.79076 A21 2.03588 -0.00059 0.00000 0.00143 -0.00055 2.03534 A22 2.31854 -0.01348 0.00000 0.01270 0.01260 2.33115 A23 1.65107 -0.00337 0.00000 -0.01711 -0.01718 1.63389 A24 1.64775 -0.00356 0.00000 -0.02304 -0.02297 1.62478 A25 1.90364 0.00970 0.00000 0.00729 0.00735 1.91099 A26 1.91982 0.00993 0.00000 0.01673 0.01675 1.93657 A27 2.01336 -0.00288 0.00000 -0.00266 -0.00305 2.01031 A28 2.26786 0.01066 0.00000 0.03059 0.03079 2.29864 A29 2.06676 -0.00682 0.00000 -0.01658 -0.01669 2.05007 A30 1.94848 -0.00384 0.00000 -0.01412 -0.01424 1.93424 D1 0.05850 0.00045 0.00000 0.01316 0.01287 0.07137 D2 2.04151 -0.00837 0.00000 -0.01114 -0.01186 2.02965 D3 -1.88883 0.01047 0.00000 0.06884 0.06987 -1.81895 D4 -3.07365 0.00069 0.00000 0.02117 0.02079 -3.05286 D5 -1.09065 -0.00813 0.00000 -0.00313 -0.00394 -1.09459 D6 1.26221 0.01070 0.00000 0.07685 0.07779 1.34000 D7 -0.01341 0.00017 0.00000 -0.00444 -0.00471 -0.01812 D8 -3.13981 0.00022 0.00000 0.00560 0.00533 -3.13447 D9 3.11831 -0.00005 0.00000 -0.01276 -0.01288 3.10543 D10 -0.00808 0.00000 0.00000 -0.00271 -0.00283 -0.01091 D11 -0.01768 -0.00050 0.00000 -0.00239 -0.00248 -0.02015 D12 2.08146 0.00470 0.00000 0.00862 0.00840 2.08986 D13 -2.10618 -0.00566 0.00000 -0.00696 -0.00708 -2.11327 D14 -2.10575 -0.00362 0.00000 -0.00545 -0.00546 -2.11122 D15 -0.00662 0.00159 0.00000 0.00556 0.00541 -0.00120 D16 2.08892 -0.00877 0.00000 -0.01003 -0.01007 2.07885 D17 2.06597 0.00334 0.00000 -0.00021 0.00031 2.06628 D18 -2.11808 0.00855 0.00000 0.01080 0.01119 -2.10689 D19 -0.02254 -0.00181 0.00000 -0.00478 -0.00429 -0.02683 D20 -0.04240 -0.00047 0.00000 -0.01242 -0.01220 -0.05460 D21 1.97233 -0.00601 0.00000 -0.02744 -0.02745 1.94488 D22 -2.03371 0.00568 0.00000 0.01206 0.01228 -2.02143 D23 -2.00658 0.00874 0.00000 0.02871 0.02962 -1.97695 D24 0.00815 0.00320 0.00000 0.01369 0.01437 0.02253 D25 2.28530 0.01489 0.00000 0.05319 0.05411 2.33941 D26 1.91210 -0.00923 0.00000 -0.05781 -0.05842 1.85368 D27 -2.35636 -0.01477 0.00000 -0.07282 -0.07367 -2.43002 D28 -0.07921 -0.00307 0.00000 -0.03332 -0.03393 -0.11314 D29 0.11129 0.00007 0.00000 0.03110 0.03106 0.14235 D30 2.23088 0.00202 0.00000 0.03112 0.03088 2.26176 D31 -2.02911 -0.00176 0.00000 0.02336 0.02340 -2.00571 D32 -1.95975 -0.00709 0.00000 0.00790 0.00859 -1.95116 D33 0.15984 -0.00514 0.00000 0.00793 0.00841 0.16825 D34 2.18304 -0.00892 0.00000 0.00017 0.00093 2.18396 D35 2.16073 0.00740 0.00000 0.04598 0.04542 2.20615 D36 -2.00287 0.00935 0.00000 0.04601 0.04524 -1.95763 D37 0.02032 0.00557 0.00000 0.03825 0.03776 0.05809 D38 -0.09135 -0.00071 0.00000 -0.02535 -0.02556 -0.11690 D39 3.03586 -0.00078 0.00000 -0.03490 -0.03514 3.00072 D40 -2.11365 0.00431 0.00000 -0.01734 -0.01739 -2.13104 D41 1.01356 0.00423 0.00000 -0.02689 -0.02697 0.98658 D42 1.94518 -0.00611 0.00000 -0.03115 -0.03120 1.91399 D43 -1.21079 -0.00619 0.00000 -0.04070 -0.04078 -1.25157 Item Value Threshold Converged? Maximum Force 0.068127 0.000450 NO RMS Force 0.012536 0.000300 NO Maximum Displacement 0.111096 0.001800 NO RMS Displacement 0.040456 0.001200 NO Predicted change in Energy=-5.607619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728629 1.359836 -0.034069 2 6 0 1.717580 0.330798 0.025126 3 6 0 0.340135 -2.227846 -0.001427 4 6 0 -1.053262 -2.028153 -0.040656 5 6 0 -1.462570 0.005880 0.045976 6 6 0 -0.635358 1.195109 -0.015083 7 1 0 1.136492 2.375709 -0.118550 8 1 0 2.330722 0.266195 -0.869243 9 1 0 0.776331 -2.632526 -0.910200 10 1 0 -1.489866 -2.340024 -0.994669 11 1 0 -2.131133 -0.020807 -0.825542 12 1 0 -1.255963 2.099987 -0.075648 13 1 0 -1.960729 -0.075425 1.018305 14 1 0 -1.535208 -2.407928 0.867351 15 1 0 0.715261 -2.611915 0.944018 16 1 0 2.213252 0.229276 0.982421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428443 0.000000 3 C 3.608803 2.905980 0.000000 4 C 3.828008 3.639580 1.408180 0.000000 5 C 2.577005 3.196773 2.870805 2.076615 0.000000 6 C 1.374029 2.506984 3.559269 3.250341 1.449921 7 H 1.097947 2.130720 4.673395 4.918851 3.521119 8 H 2.111935 1.086284 3.306930 4.171563 3.910812 9 H 4.087645 3.246856 1.086232 2.113950 3.590005 10 H 4.419665 4.296625 2.085190 1.094544 2.566506 11 H 3.272742 3.957253 3.414286 2.409832 1.098741 12 H 2.118527 3.461524 4.613369 4.133262 2.107786 13 H 3.224921 3.831630 3.311608 2.399592 1.095536 14 H 4.487043 4.334812 2.074637 1.095891 2.550765 15 H 4.090432 3.241691 1.087242 2.106664 3.521686 16 H 2.124976 1.082779 3.242525 4.100339 3.799802 6 7 8 9 10 6 C 0.000000 7 H 2.131660 0.000000 8 H 3.223368 2.537672 0.000000 9 H 4.176708 5.083193 3.289437 0.000000 10 H 3.766555 5.468408 4.626555 2.286557 0.000000 11 H 2.091085 4.113454 4.471289 3.909168 2.412176 12 H 1.098919 2.408673 4.105715 5.217603 4.540155 13 H 2.106836 4.110144 4.700649 4.213003 3.066298 14 H 3.817105 5.567150 5.011198 2.924610 1.863809 15 H 4.151804 5.116921 3.765786 1.855338 2.948732 16 H 3.168979 2.641728 1.855753 3.719767 4.921714 11 12 13 14 15 11 H 0.000000 12 H 2.413717 0.000000 13 H 1.852510 2.534925 0.000000 14 H 2.986529 4.613948 2.375799 0.000000 15 H 4.236406 5.208403 3.687848 2.260996 0.000000 16 H 4.712212 4.080995 4.185242 4.584652 3.212135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.828574 -0.139887 -0.029005 2 6 0 1.235052 -1.437952 0.027628 3 6 0 -1.650754 -1.097525 -0.003252 4 6 0 -1.977217 0.271760 -0.041344 5 6 0 -0.236226 1.400044 0.049528 6 6 0 1.173925 1.068010 -0.009619 7 1 0 2.923388 -0.145636 -0.111694 8 1 0 1.401844 -2.030816 -0.867193 9 1 0 -1.865250 -1.650833 -0.913056 10 1 0 -2.426185 0.564310 -0.995739 11 1 0 -0.505388 2.013047 -0.821684 12 1 0 1.787394 1.977880 -0.068064 13 1 0 -0.496569 1.832243 1.021960 14 1 0 -2.509062 0.579238 0.866166 15 1 0 -1.871579 -1.588729 0.941232 16 1 0 1.321283 -1.937406 0.984456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5965070 2.5571387 1.7219250 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2228639902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.000553 0.000452 -0.019030 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.252542100417 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0122 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.046634940 -0.009100163 0.002003842 2 6 0.003064880 -0.004920726 0.000258351 3 6 0.007562348 -0.002118315 0.000679091 4 6 0.003267542 0.045866242 0.000886801 5 6 -0.013531469 -0.043385725 0.000320505 6 6 0.046932858 0.000086948 -0.000325294 7 1 -0.001745524 0.000182990 -0.003095464 8 1 -0.002079524 -0.011333865 0.005117325 9 1 0.011998682 0.014386539 0.004327705 10 1 -0.009372244 0.012372194 0.005023604 11 1 0.000016805 -0.005835892 0.004850863 12 1 0.001039685 0.000180130 -0.002667683 13 1 0.002356947 -0.007416373 -0.003787640 14 1 -0.010186241 0.013024274 -0.005006403 15 1 0.012706754 0.013543289 -0.004291114 16 1 -0.005396559 -0.015531546 -0.004294491 ------------------------------------------------------------------- Cartesian Forces: Max 0.046932858 RMS 0.014888250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058878836 RMS 0.010469572 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06423 -0.00801 -0.00706 -0.00086 0.00355 Eigenvalues --- 0.01294 0.01535 0.01690 0.02095 0.02254 Eigenvalues --- 0.02333 0.02748 0.02787 0.02865 0.02936 Eigenvalues --- 0.03273 0.04552 0.05221 0.05468 0.05765 Eigenvalues --- 0.06928 0.07524 0.07620 0.09563 0.10148 Eigenvalues --- 0.10448 0.11271 0.11829 0.24173 0.24270 Eigenvalues --- 0.24364 0.24438 0.24562 0.24824 0.25093 Eigenvalues --- 0.25900 0.26230 0.26952 0.40507 0.47593 Eigenvalues --- 0.49905 0.52015 Eigenvectors required to have negative eigenvalues: R4 R10 D27 A24 D25 1 -0.68922 -0.65578 0.09109 0.08679 -0.08580 A16 A23 R7 D43 D6 1 0.08502 0.08135 0.08021 0.06324 -0.06053 RFO step: Lambda0=3.644217347D-02 Lambda=-4.80477506D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.03464926 RMS(Int)= 0.00563343 Iteration 2 RMS(Cart)= 0.00814055 RMS(Int)= 0.00062464 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00062459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69937 0.00566 0.00000 -0.00935 -0.00926 2.69010 R2 2.59654 -0.03448 0.00000 -0.00947 -0.00925 2.58729 R3 2.07482 -0.00024 0.00000 0.00355 0.00355 2.07837 R4 5.49151 -0.04177 0.00000 0.25267 0.25249 5.74400 R5 2.05278 -0.00471 0.00000 -0.00587 -0.00587 2.04691 R6 2.04616 -0.00481 0.00000 -0.00981 -0.00981 2.03634 R7 2.66107 0.01534 0.00000 -0.01432 -0.01451 2.64657 R8 2.05268 -0.00416 0.00000 -0.00675 -0.00675 2.04593 R9 2.05459 -0.00413 0.00000 -0.00548 -0.00548 2.04910 R10 3.92423 -0.05888 0.00000 -0.08237 -0.08233 3.84190 R11 2.06839 -0.00417 0.00000 -0.00187 -0.00187 2.06651 R12 2.07093 -0.00418 0.00000 -0.00112 -0.00112 2.06982 R13 2.73995 0.00548 0.00000 -0.00036 -0.00016 2.73980 R14 2.07632 -0.00372 0.00000 -0.00041 -0.00041 2.07591 R15 2.07026 -0.00388 0.00000 -0.00319 -0.00319 2.06707 R16 2.07666 -0.00029 0.00000 0.00453 0.00453 2.08118 A1 2.21471 0.00654 0.00000 0.01310 0.01321 2.22792 A2 1.99604 -0.00148 0.00000 -0.00107 -0.00115 1.99489 A3 2.07231 -0.00506 0.00000 -0.01222 -0.01231 2.06000 A4 1.88151 -0.00944 0.00000 -0.05315 -0.05296 1.82855 A5 1.98177 0.00774 0.00000 0.02010 0.01931 2.00108 A6 2.00547 0.00909 0.00000 0.03814 0.03533 2.04080 A7 1.77998 -0.00489 0.00000 0.00490 0.00532 1.78530 A8 1.71380 -0.00730 0.00000 -0.04689 -0.04603 1.66776 A9 2.05324 -0.00184 0.00000 0.00857 0.00723 2.06048 A10 1.92242 -0.00416 0.00000 -0.03116 -0.03139 1.89103 A11 1.71664 -0.00898 0.00000 -0.03301 -0.03190 1.68474 A12 1.71079 -0.00841 0.00000 -0.03537 -0.03479 1.67600 A13 2.01183 0.00926 0.00000 0.03544 0.03373 2.04557 A14 1.99953 0.00874 0.00000 0.02702 0.02558 2.02511 A15 2.04582 -0.00390 0.00000 0.00456 0.00223 2.04805 A16 1.91004 0.00965 0.00000 0.02493 0.02450 1.93454 A17 1.95906 0.00638 0.00000 0.02133 0.02151 1.98057 A18 1.94221 0.00687 0.00000 0.01607 0.01642 1.95863 A19 1.80990 -0.01158 0.00000 -0.03033 -0.03069 1.77920 A20 1.79076 -0.01209 0.00000 -0.03457 -0.03456 1.75620 A21 2.03534 -0.00155 0.00000 -0.00414 -0.00547 2.02986 A22 2.33115 -0.01144 0.00000 0.01326 0.01326 2.34441 A23 1.63389 -0.00196 0.00000 -0.00813 -0.00825 1.62564 A24 1.62478 -0.00239 0.00000 -0.01915 -0.01911 1.60567 A25 1.91099 0.00735 0.00000 0.00105 0.00111 1.91210 A26 1.93657 0.00780 0.00000 0.01349 0.01348 1.95005 A27 2.01031 -0.00245 0.00000 -0.00576 -0.00590 2.00441 A28 2.29864 0.00871 0.00000 0.03084 0.03106 2.32971 A29 2.05007 -0.00543 0.00000 -0.01744 -0.01758 2.03249 A30 1.93424 -0.00329 0.00000 -0.01368 -0.01383 1.92041 D1 0.07137 0.00065 0.00000 0.00969 0.00954 0.08091 D2 2.02965 -0.00689 0.00000 -0.00581 -0.00624 2.02341 D3 -1.81895 0.01061 0.00000 0.07918 0.08030 -1.73866 D4 -3.05286 0.00108 0.00000 0.02272 0.02241 -3.03046 D5 -1.09459 -0.00646 0.00000 0.00722 0.00663 -1.08796 D6 1.34000 0.01104 0.00000 0.09221 0.09317 1.43317 D7 -0.01812 0.00022 0.00000 -0.00400 -0.00416 -0.02229 D8 -3.13447 0.00045 0.00000 0.01176 0.01148 -3.12299 D9 3.10543 -0.00019 0.00000 -0.01743 -0.01734 3.08809 D10 -0.01091 0.00005 0.00000 -0.00167 -0.00169 -0.01261 D11 -0.02015 -0.00081 0.00000 -0.00501 -0.00516 -0.02532 D12 2.08986 0.00344 0.00000 0.00601 0.00565 2.09551 D13 -2.11327 -0.00488 0.00000 -0.00603 -0.00638 -2.11965 D14 -2.11122 -0.00314 0.00000 -0.00744 -0.00726 -2.11848 D15 -0.00120 0.00111 0.00000 0.00358 0.00356 0.00235 D16 2.07885 -0.00721 0.00000 -0.00846 -0.00848 2.07038 D17 2.06628 0.00267 0.00000 -0.00242 -0.00157 2.06471 D18 -2.10689 0.00692 0.00000 0.00860 0.00925 -2.09764 D19 -0.02683 -0.00140 0.00000 -0.00343 -0.00279 -0.02962 D20 -0.05460 -0.00048 0.00000 -0.00560 -0.00538 -0.05998 D21 1.94488 -0.00508 0.00000 -0.01522 -0.01520 1.92968 D22 -2.02143 0.00483 0.00000 0.01304 0.01315 -2.00827 D23 -1.97695 0.00810 0.00000 0.03525 0.03609 -1.94087 D24 0.02253 0.00349 0.00000 0.02563 0.02626 0.04879 D25 2.33941 0.01341 0.00000 0.05390 0.05462 2.39403 D26 1.85368 -0.00856 0.00000 -0.05334 -0.05376 1.79992 D27 -2.43002 -0.01317 0.00000 -0.06296 -0.06358 -2.49360 D28 -0.11314 -0.00325 0.00000 -0.03470 -0.03523 -0.14837 D29 0.14235 0.00024 0.00000 0.01998 0.01984 0.16219 D30 2.26176 0.00171 0.00000 0.02090 0.02067 2.28243 D31 -2.00571 -0.00116 0.00000 0.01254 0.01245 -1.99325 D32 -1.95116 -0.00554 0.00000 -0.00036 0.00012 -1.95104 D33 0.16825 -0.00407 0.00000 0.00056 0.00095 0.16920 D34 2.18396 -0.00694 0.00000 -0.00780 -0.00727 2.17670 D35 2.20615 0.00612 0.00000 0.03151 0.03106 2.23720 D36 -1.95763 0.00759 0.00000 0.03243 0.03189 -1.92575 D37 0.05809 0.00472 0.00000 0.02407 0.02367 0.08176 D38 -0.11690 -0.00105 0.00000 -0.01897 -0.01922 -0.13612 D39 3.00072 -0.00131 0.00000 -0.03403 -0.03422 2.96650 D40 -2.13104 0.00279 0.00000 -0.01829 -0.01843 -2.14948 D41 0.98658 0.00253 0.00000 -0.03334 -0.03343 0.95315 D42 1.91399 -0.00550 0.00000 -0.02171 -0.02179 1.89220 D43 -1.25157 -0.00576 0.00000 -0.03676 -0.03679 -1.28836 Item Value Threshold Converged? Maximum Force 0.058879 0.000450 NO RMS Force 0.010470 0.000300 NO Maximum Displacement 0.114369 0.001800 NO RMS Displacement 0.039742 0.001200 NO Predicted change in Energy=-4.767306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736026 1.370939 -0.036596 2 6 0 1.766692 0.391320 0.030800 3 6 0 0.305837 -2.273983 -0.003784 4 6 0 -1.071127 -2.021514 -0.044247 5 6 0 -1.443658 -0.025268 0.053267 6 6 0 -0.617208 1.164002 -0.014904 7 1 0 1.099317 2.403366 -0.144884 8 1 0 2.386585 0.325993 -0.855052 9 1 0 0.765926 -2.654823 -0.906795 10 1 0 -1.535888 -2.292161 -0.996404 11 1 0 -2.125428 -0.049104 -0.807766 12 1 0 -1.251940 2.060309 -0.096425 13 1 0 -1.930399 -0.124860 1.027774 14 1 0 -1.582332 -2.366756 0.860826 15 1 0 0.696678 -2.630341 0.942812 16 1 0 2.235231 0.241049 0.989487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423541 0.000000 3 C 3.670367 3.039594 0.000000 4 C 3.843773 3.725669 1.400503 0.000000 5 C 2.590075 3.237344 2.849686 2.033048 0.000000 6 C 1.369137 2.506413 3.559758 3.217827 1.449837 7 H 1.099824 2.127107 4.746274 4.929555 3.521966 8 H 2.118048 1.083176 3.437157 4.257225 3.952112 9 H 4.118847 3.340599 1.082659 2.125990 3.566306 10 H 4.416008 4.377585 2.092266 1.093552 2.499825 11 H 3.286205 4.005717 3.392274 2.363241 1.098525 12 H 2.104951 3.451644 4.606662 4.086158 2.099713 13 H 3.237301 3.863790 3.268576 2.341980 1.093846 14 H 4.488933 4.417226 2.078784 1.095300 2.480716 15 H 4.119591 3.332736 1.084339 2.114260 3.486938 16 H 2.139419 1.077585 3.321827 4.137608 3.805477 6 7 8 9 10 6 C 0.000000 7 H 2.121174 0.000000 8 H 3.229687 2.544971 0.000000 9 H 4.158360 5.126103 3.393299 0.000000 10 H 3.708420 5.451364 4.718104 2.331931 0.000000 11 H 2.091647 4.105242 4.527825 3.893521 2.326896 12 H 1.101315 2.376646 4.101491 5.192393 4.453604 13 H 2.114902 4.116580 4.731242 4.172941 2.991677 14 H 3.763592 5.563880 5.093863 2.953267 1.859308 15 H 4.128021 5.165599 3.850716 1.851065 2.976454 16 H 3.161812 2.693086 1.852687 3.760428 4.958050 11 12 13 14 15 11 H 0.000000 12 H 2.391362 0.000000 13 H 1.847425 2.549332 0.000000 14 H 2.907002 4.541409 2.274889 0.000000 15 H 4.206138 5.184527 3.631279 2.295667 0.000000 16 H 4.725427 4.080352 4.181845 4.625040 3.257945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846788 -0.070669 -0.030895 2 6 0 1.362431 -1.407787 0.032196 3 6 0 -1.664892 -1.138000 -0.008541 4 6 0 -1.985583 0.224765 -0.046446 5 6 0 -0.306392 1.366159 0.057588 6 6 0 1.114608 1.086019 -0.008064 7 1 0 2.938498 0.010707 -0.136534 8 1 0 1.553112 -1.999735 -0.854657 9 1 0 -1.827287 -1.710007 -0.913299 10 1 0 -2.417723 0.544316 -0.998811 11 1 0 -0.599639 1.983248 -0.802624 12 1 0 1.681417 2.027051 -0.086047 13 1 0 -0.594970 1.769791 1.032423 14 1 0 -2.508854 0.552488 0.858245 15 1 0 -1.836779 -1.641204 0.936463 16 1 0 1.410466 -1.899574 0.989813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6468945 2.4955934 1.7005049 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.1356853274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.000793 0.000560 -0.017753 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.247986978414 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0120 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.034682219 -0.009848358 0.002837544 2 6 0.001879779 -0.000715459 0.000363759 3 6 0.004686498 -0.004999731 0.000917106 4 6 0.003964398 0.039396102 0.000509965 5 6 -0.011103408 -0.036438792 0.000914566 6 6 0.034209429 -0.000336473 0.000804505 7 1 -0.001323347 -0.000143799 -0.004878242 8 1 -0.000383086 -0.008286532 0.004568266 9 1 0.010323054 0.013074214 0.003358206 10 1 -0.007268431 0.010354959 0.004115377 11 1 -0.000989369 -0.003573763 0.004317373 12 1 0.000712079 0.000107195 -0.004110502 13 1 0.002950938 -0.006104491 -0.002447930 14 1 -0.008375769 0.011006848 -0.004266596 15 1 0.011260087 0.011871595 -0.003621478 16 1 -0.005860631 -0.015363515 -0.003381921 ------------------------------------------------------------------- Cartesian Forces: Max 0.039396102 RMS 0.012081167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048984446 RMS 0.008623841 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06477 -0.00865 -0.00410 0.00003 0.00362 Eigenvalues --- 0.01293 0.01529 0.01687 0.02088 0.02229 Eigenvalues --- 0.02303 0.02744 0.02790 0.02847 0.02939 Eigenvalues --- 0.03312 0.04508 0.05142 0.05369 0.05825 Eigenvalues --- 0.06889 0.07521 0.07695 0.09538 0.10010 Eigenvalues --- 0.10381 0.11146 0.11818 0.24171 0.24270 Eigenvalues --- 0.24361 0.24438 0.24559 0.24822 0.25110 Eigenvalues --- 0.25896 0.26227 0.26949 0.40556 0.47537 Eigenvalues --- 0.49840 0.51956 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D25 A24 1 -0.67075 -0.66975 0.09367 -0.08718 0.08686 A16 A23 R7 D6 D43 1 0.08575 0.07834 0.07809 -0.07528 0.07118 RFO step: Lambda0=2.678246821D-02 Lambda=-4.15382978D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.04525301 RMS(Int)= 0.00425020 Iteration 2 RMS(Cart)= 0.00579555 RMS(Int)= 0.00108910 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00108908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69010 0.00366 0.00000 -0.01317 -0.01310 2.67700 R2 2.58729 -0.02496 0.00000 -0.00692 -0.00660 2.58069 R3 2.07837 -0.00009 0.00000 0.00477 0.00477 2.08313 R4 5.74400 -0.03473 0.00000 0.23576 0.23544 5.97944 R5 2.04691 -0.00346 0.00000 -0.00442 -0.00442 2.04249 R6 2.03634 -0.00341 0.00000 -0.01149 -0.01149 2.02485 R7 2.64657 0.01247 0.00000 -0.01841 -0.01864 2.62793 R8 2.04593 -0.00301 0.00000 -0.00784 -0.00784 2.03809 R9 2.04910 -0.00300 0.00000 -0.00512 -0.00512 2.04398 R10 3.84190 -0.04898 0.00000 -0.04407 -0.04392 3.79799 R11 2.06651 -0.00306 0.00000 -0.00302 -0.00302 2.06349 R12 2.06982 -0.00309 0.00000 -0.00171 -0.00171 2.06810 R13 2.73980 0.00304 0.00000 -0.00625 -0.00591 2.73389 R14 2.07591 -0.00269 0.00000 -0.00066 -0.00066 2.07525 R15 2.06707 -0.00294 0.00000 -0.00559 -0.00559 2.06148 R16 2.08118 -0.00002 0.00000 0.00571 0.00571 2.08689 A1 2.22792 0.00568 0.00000 0.02042 0.01993 2.24786 A2 1.99489 -0.00155 0.00000 -0.00364 -0.00350 1.99139 A3 2.06000 -0.00413 0.00000 -0.01740 -0.01726 2.04274 A4 1.82855 -0.00803 0.00000 -0.05350 -0.05329 1.77526 A5 2.00108 0.00554 0.00000 0.01637 0.01585 2.01693 A6 2.04080 0.00741 0.00000 0.04882 0.04353 2.08433 A7 1.78530 -0.00302 0.00000 0.01712 0.01752 1.80282 A8 1.66776 -0.00693 0.00000 -0.08036 -0.07850 1.58926 A9 2.06048 -0.00196 0.00000 0.00724 0.00532 2.06580 A10 1.89103 -0.00336 0.00000 -0.02645 -0.02691 1.86411 A11 1.68474 -0.00753 0.00000 -0.04425 -0.04259 1.64215 A12 1.67600 -0.00704 0.00000 -0.05578 -0.05489 1.62110 A13 2.04557 0.00726 0.00000 0.04438 0.04155 2.08711 A14 2.02511 0.00669 0.00000 0.02727 0.02525 2.05036 A15 2.04805 -0.00383 0.00000 0.00171 -0.00232 2.04573 A16 1.93454 0.00841 0.00000 0.02458 0.02402 1.95857 A17 1.98057 0.00540 0.00000 0.03085 0.03049 2.01105 A18 1.95863 0.00577 0.00000 0.02496 0.02566 1.98430 A19 1.77920 -0.01000 0.00000 -0.04154 -0.04178 1.73743 A20 1.75620 -0.01036 0.00000 -0.04465 -0.04464 1.71156 A21 2.02986 -0.00205 0.00000 -0.00872 -0.01109 2.01878 A22 2.34441 -0.00985 0.00000 -0.00067 -0.00071 2.34370 A23 1.62564 -0.00072 0.00000 -0.00505 -0.00549 1.62016 A24 1.60567 -0.00147 0.00000 -0.02483 -0.02430 1.58137 A25 1.91210 0.00546 0.00000 0.00432 0.00466 1.91676 A26 1.95005 0.00616 0.00000 0.02292 0.02247 1.97252 A27 2.00441 -0.00195 0.00000 -0.00364 -0.00389 2.00052 A28 2.32971 0.00696 0.00000 0.03103 0.03089 2.36060 A29 2.03249 -0.00427 0.00000 -0.02015 -0.02015 2.01234 A30 1.92041 -0.00270 0.00000 -0.01165 -0.01173 1.90868 D1 0.08091 0.00095 0.00000 0.03646 0.03648 0.11739 D2 2.02341 -0.00488 0.00000 0.03260 0.03250 2.05591 D3 -1.73866 0.01098 0.00000 0.14422 0.14619 -1.59246 D4 -3.03046 0.00159 0.00000 0.06176 0.06112 -2.96933 D5 -1.08796 -0.00423 0.00000 0.05789 0.05715 -1.03081 D6 1.43317 0.01162 0.00000 0.16952 0.17084 1.60401 D7 -0.02229 0.00026 0.00000 -0.00297 -0.00360 -0.02589 D8 -3.12299 0.00077 0.00000 0.02485 0.02373 -3.09926 D9 3.08809 -0.00035 0.00000 -0.02885 -0.02863 3.05946 D10 -0.01261 0.00015 0.00000 -0.00103 -0.00130 -0.01391 D11 -0.02532 -0.00117 0.00000 -0.05042 -0.05015 -0.07546 D12 2.09551 0.00227 0.00000 -0.03057 -0.03139 2.06412 D13 -2.11965 -0.00435 0.00000 -0.04734 -0.04767 -2.16732 D14 -2.11848 -0.00280 0.00000 -0.05437 -0.05345 -2.17193 D15 0.00235 0.00065 0.00000 -0.03452 -0.03470 -0.03234 D16 2.07038 -0.00597 0.00000 -0.05129 -0.05097 2.01941 D17 2.06471 0.00213 0.00000 -0.04125 -0.03928 2.02544 D18 -2.09764 0.00558 0.00000 -0.02139 -0.02052 -2.11817 D19 -0.02962 -0.00104 0.00000 -0.03816 -0.03680 -0.06642 D20 -0.05998 -0.00036 0.00000 0.02142 0.02158 -0.03840 D21 1.92968 -0.00413 0.00000 0.00420 0.00385 1.93353 D22 -2.00827 0.00404 0.00000 0.04721 0.04713 -1.96114 D23 -1.94087 0.00740 0.00000 0.07044 0.07165 -1.86922 D24 0.04879 0.00362 0.00000 0.05321 0.05392 0.10272 D25 2.39403 0.01179 0.00000 0.09622 0.09720 2.49123 D26 1.79992 -0.00768 0.00000 -0.04913 -0.04952 1.75040 D27 -2.49360 -0.01145 0.00000 -0.06635 -0.06725 -2.56085 D28 -0.14837 -0.00328 0.00000 -0.02334 -0.02397 -0.17234 D29 0.16219 0.00045 0.00000 0.01521 0.01434 0.17654 D30 2.28243 0.00152 0.00000 0.01549 0.01462 2.29705 D31 -1.99325 -0.00060 0.00000 0.00961 0.00880 -1.98446 D32 -1.95104 -0.00416 0.00000 -0.00888 -0.00834 -1.95938 D33 0.16920 -0.00310 0.00000 -0.00859 -0.00806 0.16114 D34 2.17670 -0.00521 0.00000 -0.01448 -0.01388 2.16282 D35 2.23720 0.00509 0.00000 0.03034 0.02941 2.26661 D36 -1.92575 0.00615 0.00000 0.03062 0.02969 -1.89606 D37 0.08176 0.00403 0.00000 0.02474 0.02386 0.10562 D38 -0.13612 -0.00150 0.00000 -0.04673 -0.04771 -0.18383 D39 2.96650 -0.00203 0.00000 -0.07346 -0.07411 2.89239 D40 -2.14948 0.00130 0.00000 -0.04327 -0.04393 -2.19340 D41 0.95315 0.00078 0.00000 -0.07000 -0.07033 0.88282 D42 1.89220 -0.00517 0.00000 -0.05951 -0.06031 1.83189 D43 -1.28836 -0.00569 0.00000 -0.08624 -0.08671 -1.37507 Item Value Threshold Converged? Maximum Force 0.048984 0.000450 NO RMS Force 0.008624 0.000300 NO Maximum Displacement 0.147580 0.001800 NO RMS Displacement 0.047292 0.001200 NO Predicted change in Energy=-7.835979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742425 1.373291 -0.042892 2 6 0 1.810449 0.448150 0.058200 3 6 0 0.275113 -2.317294 -0.026111 4 6 0 -1.083825 -2.022429 -0.040883 5 6 0 -1.433931 -0.046361 0.068238 6 6 0 -0.601874 1.133521 -0.024123 7 1 0 1.063405 2.415298 -0.205257 8 1 0 2.464681 0.395477 -0.800531 9 1 0 0.758499 -2.646012 -0.932460 10 1 0 -1.598381 -2.246067 -0.977674 11 1 0 -2.140957 -0.070132 -0.771725 12 1 0 -1.241840 2.022893 -0.162013 13 1 0 -1.891276 -0.169919 1.050892 14 1 0 -1.608741 -2.321974 0.871495 15 1 0 0.704234 -2.646329 0.910646 16 1 0 2.216334 0.216053 1.022311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416610 0.000000 3 C 3.720091 3.164181 0.000000 4 C 3.855659 3.806626 1.390638 0.000000 5 C 2.600824 3.281867 2.843742 2.009808 0.000000 6 C 1.365643 2.509146 3.560510 3.192582 1.446710 7 H 1.102348 2.120650 4.801138 4.932650 3.517279 8 H 2.120449 1.080838 3.571142 4.360645 4.018601 9 H 4.116599 3.414944 1.078512 2.139608 3.544903 10 H 4.410549 4.466762 2.102504 1.091952 2.441247 11 H 3.305837 4.070750 3.382761 2.337333 1.098176 12 H 2.091287 3.441625 4.599657 4.050220 2.090868 13 H 3.242567 3.882038 3.234872 2.296899 1.090889 14 H 4.474267 4.475031 2.086774 1.094394 2.419544 15 H 4.131348 3.395022 1.081629 2.119390 3.470048 16 H 2.155519 1.071504 3.359370 4.127012 3.782003 6 7 8 9 10 6 C 0.000000 7 H 2.109246 0.000000 8 H 3.248273 2.529348 0.000000 9 H 4.118320 5.122368 3.489859 0.000000 10 H 3.650192 5.423104 4.849495 2.391001 0.000000 11 H 2.092000 4.094653 4.629203 3.881732 2.251999 12 H 1.104334 2.338805 4.098108 5.137473 4.360785 13 H 2.125363 4.122062 4.766739 4.133526 2.917407 14 H 3.708956 5.544502 5.174261 2.993841 1.850755 15 H 4.106942 5.195605 3.908949 1.843905 3.004662 16 H 3.143098 2.769990 1.848410 3.760030 4.961252 11 12 13 14 15 11 H 0.000000 12 H 2.358159 0.000000 13 H 1.842344 2.588693 0.000000 14 H 2.837995 4.481141 2.177924 0.000000 15 H 4.190737 5.171019 3.590119 2.335935 0.000000 16 H 4.720853 4.077532 4.125803 4.592986 3.239158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855057 -0.016649 -0.038280 2 6 0 1.475013 -1.378198 0.054090 3 6 0 -1.681154 -1.171757 -0.035562 4 6 0 -1.995432 0.182882 -0.043090 5 6 0 -0.358872 1.343387 0.076189 6 6 0 1.063638 1.096041 -0.014667 7 1 0 2.934610 0.139509 -0.197501 8 1 0 1.708825 -1.987151 -0.807722 9 1 0 -1.769826 -1.743975 -0.945447 10 1 0 -2.415614 0.557925 -0.978584 11 1 0 -0.680839 1.977294 -0.760763 12 1 0 1.594397 2.055539 -0.145867 13 1 0 -0.668102 1.698301 1.060289 14 1 0 -2.492498 0.524069 0.870263 15 1 0 -1.797129 -1.705795 0.897860 16 1 0 1.436685 -1.849954 1.015390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6818519 2.4415005 1.6801718 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0705711403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.001699 0.000777 -0.014398 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.239750264558 A.U. after 18 cycles NFock= 17 Conv=0.78D-08 -V/T= 1.0116 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.009977981 -0.011404131 0.004941456 2 6 -0.003757798 0.008137934 0.000323265 3 6 -0.003956508 -0.006212194 0.001490361 4 6 0.009290146 0.021054187 -0.000429350 5 6 -0.006295525 -0.014795296 0.002567337 6 6 0.010201591 -0.006144652 0.004188081 7 1 -0.001010386 -0.001164747 -0.009121307 8 1 0.002632908 -0.003099655 0.004791432 9 1 0.008124020 0.011688178 0.001960974 10 1 -0.004855134 0.008963550 0.002787822 11 1 -0.002403579 -0.001086436 0.004318454 12 1 0.000774058 -0.000416210 -0.008066509 13 1 0.005330470 -0.007456266 -0.000962433 14 1 -0.006172243 0.009147374 -0.003190282 15 1 0.009546835 0.010196058 -0.002747123 16 1 -0.007470874 -0.017407695 -0.002852178 ------------------------------------------------------------------- Cartesian Forces: Max 0.021054187 RMS 0.007453180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031133539 RMS 0.006182787 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07726 -0.01298 -0.00183 0.00266 0.00415 Eigenvalues --- 0.01220 0.01495 0.01680 0.02067 0.02181 Eigenvalues --- 0.02247 0.02739 0.02772 0.02834 0.02992 Eigenvalues --- 0.03386 0.04455 0.04893 0.05291 0.05964 Eigenvalues --- 0.06829 0.07487 0.07663 0.09452 0.09792 Eigenvalues --- 0.10331 0.11016 0.11798 0.24166 0.24269 Eigenvalues --- 0.24356 0.24437 0.24559 0.24819 0.25139 Eigenvalues --- 0.25889 0.26224 0.26940 0.40708 0.47420 Eigenvalues --- 0.49701 0.51874 Eigenvectors required to have negative eigenvalues: R10 R4 D6 D3 D43 1 0.64708 0.63141 0.14563 0.12595 -0.11795 D25 D27 A24 A8 D42 1 0.10675 -0.10440 -0.10031 -0.09343 -0.09258 RFO step: Lambda0=7.012142696D-03 Lambda=-4.53694140D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.08722741 RMS(Int)= 0.01024837 Iteration 2 RMS(Cart)= 0.00902955 RMS(Int)= 0.00184930 Iteration 3 RMS(Cart)= 0.00016067 RMS(Int)= 0.00184092 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00184092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67700 -0.00439 0.00000 -0.03685 -0.03706 2.63994 R2 2.58069 -0.00800 0.00000 0.02562 0.02604 2.60673 R3 2.08313 -0.00005 0.00000 0.00354 0.00354 2.08667 R4 5.97944 -0.02591 0.00000 -0.08854 -0.08910 5.89033 R5 2.04249 -0.00206 0.00000 0.00226 0.00226 2.04475 R6 2.02485 -0.00163 0.00000 -0.00981 -0.00981 2.01504 R7 2.62793 0.00347 0.00000 -0.03413 -0.03439 2.59353 R8 2.03809 -0.00157 0.00000 -0.00638 -0.00638 2.03171 R9 2.04398 -0.00169 0.00000 -0.00199 -0.00199 2.04199 R10 3.79799 -0.03113 0.00000 -0.03793 -0.03754 3.76044 R11 2.06349 -0.00194 0.00000 -0.00645 -0.00645 2.05704 R12 2.06810 -0.00220 0.00000 -0.00441 -0.00441 2.06369 R13 2.73389 -0.00472 0.00000 -0.03654 -0.03580 2.69808 R14 2.07525 -0.00173 0.00000 -0.00037 -0.00037 2.07488 R15 2.06148 -0.00226 0.00000 -0.01171 -0.01171 2.04977 R16 2.08689 0.00022 0.00000 0.00383 0.00383 2.09072 A1 2.24786 0.00424 0.00000 0.02047 0.01782 2.26568 A2 1.99139 -0.00136 0.00000 0.00350 0.00422 1.99561 A3 2.04274 -0.00292 0.00000 -0.02627 -0.02532 2.01741 A4 1.77526 -0.00550 0.00000 -0.02260 -0.02332 1.75194 A5 2.01693 0.00284 0.00000 0.00268 0.00258 2.01951 A6 2.08433 0.00605 0.00000 0.06595 0.05845 2.14278 A7 1.80282 -0.00044 0.00000 0.04176 0.04177 1.84458 A8 1.58926 -0.00788 0.00000 -0.14417 -0.13958 1.44968 A9 2.06580 -0.00189 0.00000 -0.00400 -0.00588 2.05992 A10 1.86411 -0.00146 0.00000 0.00469 0.00275 1.86687 A11 1.64215 -0.00630 0.00000 -0.06047 -0.05791 1.58424 A12 1.62110 -0.00617 0.00000 -0.09119 -0.09012 1.53099 A13 2.08711 0.00503 0.00000 0.05427 0.05111 2.13823 A14 2.05036 0.00448 0.00000 0.02224 0.02060 2.07097 A15 2.04573 -0.00333 0.00000 -0.01051 -0.01737 2.02835 A16 1.95857 0.00600 0.00000 0.02695 0.02564 1.98421 A17 2.01105 0.00470 0.00000 0.05714 0.05631 2.06736 A18 1.98430 0.00437 0.00000 0.04170 0.04154 2.02583 A19 1.73743 -0.00827 0.00000 -0.07558 -0.07541 1.66202 A20 1.71156 -0.00796 0.00000 -0.07168 -0.07075 1.64080 A21 2.01878 -0.00213 0.00000 -0.01540 -0.02208 1.99670 A22 2.34370 -0.00773 0.00000 -0.04959 -0.04964 2.29406 A23 1.62016 0.00022 0.00000 0.01138 0.01179 1.63195 A24 1.58137 -0.00257 0.00000 -0.05159 -0.05066 1.53071 A25 1.91676 0.00350 0.00000 0.01447 0.01410 1.93086 A26 1.97252 0.00584 0.00000 0.06029 0.05807 2.03059 A27 2.00052 -0.00128 0.00000 0.00016 -0.00089 1.99962 A28 2.36060 0.00401 0.00000 0.00553 0.00400 2.36460 A29 2.01234 -0.00270 0.00000 -0.02122 -0.02100 1.99133 A30 1.90868 -0.00137 0.00000 0.01295 0.01313 1.92181 D1 0.11739 0.00175 0.00000 0.08105 0.08185 0.19924 D2 2.05591 -0.00087 0.00000 0.11805 0.11830 2.17421 D3 -1.59246 0.01262 0.00000 0.24623 0.24908 -1.34338 D4 -2.96933 0.00292 0.00000 0.13423 0.13447 -2.83486 D5 -1.03081 0.00029 0.00000 0.17122 0.17092 -0.85989 D6 1.60401 0.01379 0.00000 0.29940 0.30170 1.90571 D7 -0.02589 0.00027 0.00000 0.00101 0.00137 -0.02452 D8 -3.09926 0.00162 0.00000 0.06044 0.05962 -3.03964 D9 3.05946 -0.00087 0.00000 -0.05264 -0.05098 3.00848 D10 -0.01391 0.00047 0.00000 0.00678 0.00727 -0.00664 D11 -0.07546 -0.00183 0.00000 -0.12581 -0.12515 -0.20061 D12 2.06412 0.00065 0.00000 -0.09028 -0.09221 1.97191 D13 -2.16732 -0.00396 0.00000 -0.11630 -0.11577 -2.28308 D14 -2.17193 -0.00261 0.00000 -0.13558 -0.13411 -2.30604 D15 -0.03234 -0.00013 0.00000 -0.10005 -0.10117 -0.13352 D16 2.01941 -0.00474 0.00000 -0.12607 -0.12473 1.89468 D17 2.02544 0.00164 0.00000 -0.09725 -0.09421 1.93123 D18 -2.11817 0.00412 0.00000 -0.06172 -0.06127 -2.17943 D19 -0.06642 -0.00049 0.00000 -0.08774 -0.08482 -0.15124 D20 -0.03840 0.00004 0.00000 0.06706 0.06787 0.02946 D21 1.93353 -0.00341 0.00000 0.02561 0.02521 1.95874 D22 -1.96114 0.00364 0.00000 0.11474 0.11545 -1.84570 D23 -1.86922 0.00649 0.00000 0.11374 0.11521 -1.75401 D24 0.10272 0.00305 0.00000 0.07230 0.07255 0.17526 D25 2.49123 0.01009 0.00000 0.16142 0.16279 2.65401 D26 1.75040 -0.00637 0.00000 -0.03052 -0.03056 1.71984 D27 -2.56085 -0.00982 0.00000 -0.07197 -0.07322 -2.63407 D28 -0.17234 -0.00277 0.00000 0.01716 0.01702 -0.15532 D29 0.17654 0.00096 0.00000 -0.00053 -0.00077 0.17577 D30 2.29705 0.00154 0.00000 0.00264 0.00215 2.29921 D31 -1.98446 0.00011 0.00000 0.00013 -0.00137 -1.98583 D32 -1.95938 -0.00242 0.00000 -0.03531 -0.03311 -1.99248 D33 0.16114 -0.00183 0.00000 -0.03214 -0.03018 0.13095 D34 2.16282 -0.00327 0.00000 -0.03464 -0.03371 2.12910 D35 2.26661 0.00398 0.00000 0.01861 0.01731 2.28393 D36 -1.89606 0.00456 0.00000 0.02178 0.02023 -1.87582 D37 0.10562 0.00313 0.00000 0.01928 0.01671 0.12232 D38 -0.18383 -0.00248 0.00000 -0.08926 -0.08909 -0.27291 D39 2.89239 -0.00382 0.00000 -0.14715 -0.14664 2.74575 D40 -2.19340 -0.00057 0.00000 -0.08348 -0.08319 -2.27659 D41 0.88282 -0.00192 0.00000 -0.14137 -0.14075 0.74207 D42 1.83189 -0.00654 0.00000 -0.14505 -0.14688 1.68502 D43 -1.37507 -0.00789 0.00000 -0.20294 -0.20443 -1.57951 Item Value Threshold Converged? Maximum Force 0.031134 0.000450 NO RMS Force 0.006183 0.000300 NO Maximum Displacement 0.305539 0.001800 NO RMS Displacement 0.092106 0.001200 NO Predicted change in Energy=-2.858124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742104 1.326940 -0.052243 2 6 0 1.801082 0.432613 0.121956 3 6 0 0.282504 -2.282002 -0.079707 4 6 0 -1.058617 -1.995586 -0.025424 5 6 0 -1.456152 -0.049662 0.097910 6 6 0 -0.618023 1.097073 -0.047166 7 1 0 1.051647 2.351400 -0.324207 8 1 0 2.536729 0.415949 -0.671357 9 1 0 0.787329 -2.512593 -1.000518 10 1 0 -1.661264 -2.163646 -0.916203 11 1 0 -2.207089 -0.083725 -0.702400 12 1 0 -1.226636 1.981903 -0.313062 13 1 0 -1.847623 -0.237091 1.091981 14 1 0 -1.563205 -2.236243 0.912694 15 1 0 0.785612 -2.581533 0.828480 16 1 0 2.085915 0.054369 1.077374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396997 0.000000 3 C 3.638193 3.117030 0.000000 4 C 3.779219 3.754430 1.372439 0.000000 5 C 2.598059 3.292831 2.835103 1.989940 0.000000 6 C 1.379424 2.514394 3.497164 3.123961 1.427763 7 H 1.104219 2.107714 4.703167 4.841361 3.497476 8 H 2.105679 1.082035 3.565181 4.377127 4.092879 9 H 3.955160 3.310873 1.075134 2.150726 3.507959 10 H 4.325136 4.450413 2.119427 1.088538 2.353598 11 H 3.333230 4.124512 3.379089 2.330772 1.097982 12 H 2.091158 3.428792 4.529111 3.991414 2.085386 13 H 3.234522 3.834384 3.176784 2.227875 1.084692 14 H 4.352221 4.366518 2.096091 1.092057 2.335909 15 H 4.006710 3.258132 1.080574 2.115105 3.459712 16 H 2.168248 1.066312 3.170134 3.912359 3.676467 6 7 8 9 10 6 C 0.000000 7 H 2.106630 0.000000 8 H 3.287249 2.464133 0.000000 9 H 3.989184 4.917896 3.427114 0.000000 10 H 3.532119 5.300565 4.933296 2.474769 0.000000 11 H 2.085364 4.085612 4.770162 3.867146 2.160951 12 H 1.106361 2.308078 4.091882 4.972841 4.211681 13 H 2.142327 4.136622 4.770573 4.061950 2.789113 14 H 3.595232 5.423454 5.133498 3.043314 1.832962 15 H 4.033495 5.072799 3.781642 1.830298 3.034098 16 H 3.108553 2.882793 1.841747 3.548698 4.789080 11 12 13 14 15 11 H 0.000000 12 H 2.319416 0.000000 13 H 1.836448 2.698834 0.000000 14 H 2.767029 4.405510 2.027227 0.000000 15 H 4.187947 5.116366 3.535501 2.375554 0.000000 16 H 4.649360 4.076971 3.944349 4.311623 2.949697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.817987 0.008138 -0.049919 2 6 0 1.494003 -1.341681 0.106998 3 6 0 -1.612999 -1.201127 -0.099535 4 6 0 -1.959369 0.125046 -0.029664 5 6 0 -0.399395 1.352340 0.112086 6 6 0 1.001875 1.120111 -0.032889 7 1 0 2.872931 0.194850 -0.317372 8 1 0 1.811107 -1.996682 -0.693763 9 1 0 -1.590417 -1.744369 -1.027054 10 1 0 -2.378241 0.599002 -0.915569 11 1 0 -0.765312 2.017835 -0.680874 12 1 0 1.519785 2.064406 -0.286090 13 1 0 -0.744748 1.605733 1.108620 14 1 0 -2.402955 0.456295 0.911662 15 1 0 -1.656663 -1.796287 0.801308 16 1 0 1.281900 -1.777740 1.056676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6559921 2.5444584 1.7279160 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.9048485039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.002898 0.002227 -0.012494 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.211651816493 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.016067201 -0.012344748 0.008094541 2 6 -0.010918488 0.018087137 -0.000615265 3 6 -0.007411278 -0.005704057 0.002790477 4 6 0.010698537 -0.005727155 -0.002507706 5 6 -0.000547511 0.020628268 0.003542115 6 6 -0.015487186 -0.013234956 0.007533237 7 1 -0.001201093 -0.003234383 -0.012803056 8 1 0.005990089 0.001446880 0.006900235 9 1 0.004646476 0.009608220 0.000272616 10 1 -0.001861127 0.006564381 -0.000033355 11 1 -0.004702075 0.001448758 0.005144274 12 1 0.002137178 -0.002183518 -0.012546303 13 1 0.008228059 -0.009172856 0.001183958 14 1 -0.003649459 0.004728362 -0.001101630 15 1 0.007466467 0.008421314 -0.001797766 16 1 -0.009455792 -0.019331648 -0.004056370 ------------------------------------------------------------------- Cartesian Forces: Max 0.020628268 RMS 0.008564361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017174350 RMS 0.004958760 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08738 -0.00852 -0.00276 0.00346 0.00720 Eigenvalues --- 0.01140 0.01506 0.01673 0.02040 0.02140 Eigenvalues --- 0.02173 0.02720 0.02737 0.02817 0.02996 Eigenvalues --- 0.03492 0.04472 0.04703 0.05274 0.06058 Eigenvalues --- 0.06769 0.07488 0.07691 0.09190 0.09591 Eigenvalues --- 0.10260 0.10752 0.11701 0.24163 0.24269 Eigenvalues --- 0.24351 0.24437 0.24554 0.24808 0.25179 Eigenvalues --- 0.25881 0.26221 0.26920 0.40981 0.47179 Eigenvalues --- 0.49513 0.51850 Eigenvectors required to have negative eigenvalues: R10 R4 D6 D3 D43 1 -0.63155 -0.53936 -0.20914 -0.17843 0.16598 D25 D42 A8 D27 A24 1 -0.13232 0.12898 0.11882 0.11070 0.10368 RFO step: Lambda0=1.140522094D-03 Lambda=-4.07151886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.04962448 RMS(Int)= 0.00818832 Iteration 2 RMS(Cart)= 0.01186619 RMS(Int)= 0.00028654 Iteration 3 RMS(Cart)= 0.00002628 RMS(Int)= 0.00028609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63994 -0.01436 0.00000 -0.01949 -0.01964 2.62030 R2 2.60673 0.00826 0.00000 0.01559 0.01555 2.62229 R3 2.08667 -0.00018 0.00000 0.00011 0.00011 2.08679 R4 5.89033 -0.01717 0.00000 -0.27786 -0.27786 5.61247 R5 2.04475 -0.00101 0.00000 0.00097 0.00097 2.04572 R6 2.01504 0.00070 0.00000 0.00140 0.00140 2.01643 R7 2.59353 -0.00255 0.00000 -0.00195 -0.00193 2.59161 R8 2.03171 -0.00011 0.00000 -0.00142 -0.00142 2.03029 R9 2.04199 -0.00037 0.00000 -0.00048 -0.00048 2.04151 R10 3.76044 -0.00201 0.00000 -0.02227 -0.02223 3.73821 R11 2.05704 0.00004 0.00000 -0.00149 -0.00149 2.05555 R12 2.06369 -0.00030 0.00000 -0.00058 -0.00058 2.06311 R13 2.69808 -0.01477 0.00000 -0.02337 -0.02328 2.67480 R14 2.07488 -0.00058 0.00000 -0.00035 -0.00035 2.07453 R15 2.04977 -0.00030 0.00000 -0.00094 -0.00094 2.04883 R16 2.09072 0.00009 0.00000 -0.00036 -0.00036 2.09036 A1 2.26568 0.00349 0.00000 0.00374 0.00335 2.26903 A2 1.99561 -0.00122 0.00000 0.00383 0.00392 1.99953 A3 2.01741 -0.00238 0.00000 -0.00880 -0.00861 2.00881 A4 1.75194 -0.00212 0.00000 0.01530 0.01481 1.76675 A5 2.01951 0.00098 0.00000 0.00107 0.00102 2.02053 A6 2.14278 0.00447 0.00000 0.01713 0.01702 2.15980 A7 1.84458 0.00148 0.00000 0.00568 0.00559 1.85017 A8 1.44968 -0.00883 0.00000 -0.04713 -0.04660 1.40308 A9 2.05992 -0.00179 0.00000 -0.00818 -0.00844 2.05148 A10 1.86687 0.00103 0.00000 0.02594 0.02564 1.89250 A11 1.58424 -0.00510 0.00000 -0.02166 -0.02144 1.56280 A12 1.53099 -0.00551 0.00000 -0.03458 -0.03467 1.49632 A13 2.13823 0.00289 0.00000 0.01158 0.01161 2.14984 A14 2.07097 0.00236 0.00000 0.00262 0.00284 2.07381 A15 2.02835 -0.00242 0.00000 -0.00569 -0.00637 2.02198 A16 1.98421 0.00165 0.00000 0.00505 0.00494 1.98915 A17 2.06736 0.00340 0.00000 0.01686 0.01711 2.08447 A18 2.02583 0.00173 0.00000 0.00623 0.00587 2.03170 A19 1.66202 -0.00479 0.00000 -0.02305 -0.02318 1.63883 A20 1.64080 -0.00338 0.00000 -0.01328 -0.01299 1.62781 A21 1.99670 -0.00145 0.00000 -0.00498 -0.00536 1.99134 A22 2.29406 -0.00651 0.00000 -0.04967 -0.04958 2.24448 A23 1.63195 0.00142 0.00000 0.01856 0.01911 1.65106 A24 1.53071 -0.00308 0.00000 -0.00735 -0.00761 1.52311 A25 1.93086 0.00198 0.00000 0.01102 0.01078 1.94163 A26 2.03059 0.00510 0.00000 0.02241 0.02203 2.05262 A27 1.99962 -0.00086 0.00000 -0.00251 -0.00269 1.99693 A28 2.36460 0.00136 0.00000 -0.01223 -0.01234 2.35226 A29 1.99133 -0.00179 0.00000 -0.00503 -0.00508 1.98625 A30 1.92181 0.00026 0.00000 0.01591 0.01597 1.93778 D1 0.19924 0.00279 0.00000 0.03023 0.03046 0.22970 D2 2.17421 0.00365 0.00000 0.04659 0.04654 2.22075 D3 -1.34338 0.01402 0.00000 0.07422 0.07439 -1.26899 D4 -2.83486 0.00436 0.00000 0.04551 0.04592 -2.78894 D5 -0.85989 0.00522 0.00000 0.06187 0.06200 -0.79789 D6 1.90571 0.01559 0.00000 0.08950 0.08985 1.99556 D7 -0.02452 0.00060 0.00000 0.01050 0.01105 -0.01347 D8 -3.03964 0.00260 0.00000 0.02483 0.02535 -3.01429 D9 3.00848 -0.00092 0.00000 -0.00429 -0.00384 3.00464 D10 -0.00664 0.00109 0.00000 0.01004 0.01046 0.00382 D11 -0.20061 -0.00255 0.00000 -0.04957 -0.04964 -0.25025 D12 1.97191 -0.00116 0.00000 -0.03954 -0.03978 1.93213 D13 -2.28308 -0.00337 0.00000 -0.04426 -0.04396 -2.32705 D14 -2.30604 -0.00327 0.00000 -0.05956 -0.05955 -2.36559 D15 -0.13352 -0.00187 0.00000 -0.04954 -0.04969 -0.18321 D16 1.89468 -0.00408 0.00000 -0.05425 -0.05388 1.84080 D17 1.93123 0.00082 0.00000 -0.03918 -0.03927 1.89196 D18 -2.17943 0.00221 0.00000 -0.02915 -0.02940 -2.20884 D19 -0.15124 0.00000 0.00000 -0.03387 -0.03359 -0.18483 D20 0.02946 0.00043 0.00000 0.02869 0.02914 0.05860 D21 1.95874 -0.00238 0.00000 0.01331 0.01361 1.97234 D22 -1.84570 0.00258 0.00000 0.03846 0.03885 -1.80685 D23 -1.75401 0.00485 0.00000 0.03233 0.03245 -1.72156 D24 0.17526 0.00204 0.00000 0.01696 0.01692 0.19219 D25 2.65401 0.00701 0.00000 0.04211 0.04216 2.69618 D26 1.71984 -0.00469 0.00000 0.00343 0.00356 1.72340 D27 -2.63407 -0.00750 0.00000 -0.01194 -0.01197 -2.64604 D28 -0.15532 -0.00254 0.00000 0.01320 0.01327 -0.14205 D29 0.17577 0.00171 0.00000 -0.00359 -0.00294 0.17282 D30 2.29921 0.00214 0.00000 0.00194 0.00232 2.30153 D31 -1.98583 0.00110 0.00000 -0.00124 -0.00112 -1.98696 D32 -1.99248 -0.00010 0.00000 -0.01165 -0.01114 -2.00362 D33 0.13095 0.00033 0.00000 -0.00612 -0.00588 0.12508 D34 2.12910 -0.00071 0.00000 -0.00930 -0.00932 2.11978 D35 2.28393 0.00239 0.00000 -0.00207 -0.00174 2.28219 D36 -1.87582 0.00282 0.00000 0.00346 0.00353 -1.87229 D37 0.12232 0.00178 0.00000 0.00028 0.00009 0.12241 D38 -0.27291 -0.00372 0.00000 -0.03195 -0.03121 -0.30413 D39 2.74575 -0.00578 0.00000 -0.04687 -0.04625 2.69950 D40 -2.27659 -0.00287 0.00000 -0.03282 -0.03229 -2.30888 D41 0.74207 -0.00492 0.00000 -0.04774 -0.04733 0.69474 D42 1.68502 -0.00860 0.00000 -0.06231 -0.06226 1.62275 D43 -1.57951 -0.01066 0.00000 -0.07724 -0.07730 -1.65681 Item Value Threshold Converged? Maximum Force 0.017174 0.000450 NO RMS Force 0.004959 0.000300 NO Maximum Displacement 0.211978 0.001800 NO RMS Displacement 0.059304 0.001200 NO Predicted change in Energy=-1.422146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733396 1.278534 -0.056974 2 6 0 1.764111 0.372307 0.140643 3 6 0 0.317021 -2.210331 -0.097618 4 6 0 -1.029390 -1.961861 -0.018693 5 6 0 -1.486037 -0.041394 0.109639 6 6 0 -0.640079 1.080685 -0.059993 7 1 0 1.061792 2.288410 -0.359861 8 1 0 2.530242 0.356865 -0.624022 9 1 0 0.826470 -2.400420 -1.024239 10 1 0 -1.655792 -2.128608 -0.892203 11 1 0 -2.255426 -0.081415 -0.672407 12 1 0 -1.218608 1.970311 -0.372209 13 1 0 -1.851720 -0.248374 1.109096 14 1 0 -1.513140 -2.204334 0.929522 15 1 0 0.847024 -2.497567 0.798867 16 1 0 2.004449 -0.054642 1.088561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386604 0.000000 3 C 3.513858 2.969992 0.000000 4 C 3.689043 3.643813 1.371418 0.000000 5 C 2.587635 3.276518 2.828119 1.978178 0.000000 6 C 1.387655 2.514395 3.427571 3.067630 1.415444 7 H 1.104280 2.101238 4.567507 4.749130 3.484229 8 H 2.097540 1.082547 3.430152 4.291141 4.102117 9 H 3.805124 3.150259 1.074383 2.155846 3.492616 10 H 4.244342 4.360857 2.128388 1.087751 2.321414 11 H 3.340850 4.125965 3.388237 2.338073 1.097797 12 H 2.094815 3.422462 4.462210 3.952563 2.085822 13 H 3.220868 3.794388 3.163680 2.210017 1.084194 14 H 4.260336 4.242851 2.098700 1.091750 2.313277 15 H 3.873540 3.083907 1.080320 2.115729 3.457020 16 H 2.169144 1.067051 2.983526 3.750690 3.625184 6 7 8 9 10 6 C 0.000000 7 H 2.108290 0.000000 8 H 3.300452 2.440695 0.000000 9 H 3.898542 4.741508 3.265828 0.000000 10 H 3.467536 5.213319 4.875692 2.500587 0.000000 11 H 2.082036 4.088727 4.805939 3.872938 2.144497 12 H 1.106168 2.302513 4.089070 4.869371 4.154835 13 H 2.145050 4.132996 4.750958 4.044147 2.752973 14 H 3.540159 5.336434 5.032114 3.054407 1.828870 15 H 3.969005 4.928929 3.606330 1.825808 3.043013 16 H 3.098657 2.911429 1.838134 3.369605 4.649959 11 12 13 14 15 11 H 0.000000 12 H 2.318337 0.000000 13 H 1.834286 2.741834 0.000000 14 H 2.761150 4.382797 1.993155 0.000000 15 H 4.198527 5.059662 3.526802 2.381896 0.000000 16 H 4.609584 4.077056 3.861088 4.125518 2.718720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773741 0.007308 -0.050539 2 6 0 1.437739 -1.326105 0.127744 3 6 0 -1.519619 -1.215710 -0.122655 4 6 0 -1.914207 0.094304 -0.028038 5 6 0 -0.415236 1.376124 0.124314 6 6 0 0.970170 1.138586 -0.042141 7 1 0 2.823459 0.180629 -0.346318 8 1 0 1.777596 -2.004377 -0.644494 9 1 0 -1.451653 -1.743303 -1.056103 10 1 0 -2.344743 0.586938 -0.897034 11 1 0 -0.798809 2.052611 -0.650537 12 1 0 1.498556 2.063752 -0.339605 13 1 0 -0.771030 1.593471 1.125138 14 1 0 -2.355287 0.401133 0.922342 15 1 0 -1.537048 -1.830313 0.765631 16 1 0 1.163441 -1.747585 1.068868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989154 2.7049259 1.7938619 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7684847082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000330 0.001947 -0.004941 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.198048237075 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009360593 -0.008445015 0.007206212 2 6 -0.007908403 0.011957061 0.000496205 3 6 -0.004568313 -0.003273913 0.002921703 4 6 0.008953387 -0.005095285 -0.002642051 5 6 -0.001807716 0.016698932 0.004050566 6 6 -0.009869125 -0.007217881 0.006271793 7 1 -0.001308547 -0.003284449 -0.012332618 8 1 0.006302800 0.001280185 0.007072289 9 1 0.003256115 0.008645350 -0.000118791 10 1 -0.000962939 0.004811524 -0.000795458 11 1 -0.005221266 0.001861085 0.005282806 12 1 0.002368567 -0.002701822 -0.011933803 13 1 0.007614507 -0.007947886 0.001496300 14 1 -0.003175896 0.002635889 -0.000725477 15 1 0.006503539 0.007638483 -0.001560136 16 1 -0.009537302 -0.017562257 -0.004689539 ------------------------------------------------------------------- Cartesian Forces: Max 0.017562257 RMS 0.006926149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017439441 RMS 0.004315712 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08560 -0.00373 -0.00302 0.00348 0.00751 Eigenvalues --- 0.01175 0.01524 0.01682 0.02037 0.02144 Eigenvalues --- 0.02184 0.02735 0.02745 0.02810 0.02982 Eigenvalues --- 0.03517 0.04483 0.04687 0.05284 0.06058 Eigenvalues --- 0.06778 0.07506 0.07828 0.09113 0.09539 Eigenvalues --- 0.10236 0.10671 0.11648 0.24163 0.24270 Eigenvalues --- 0.24352 0.24437 0.24563 0.24803 0.25184 Eigenvalues --- 0.25880 0.26217 0.26912 0.41107 0.47078 Eigenvalues --- 0.49500 0.51884 Eigenvectors required to have negative eigenvalues: R10 R4 D6 D3 D43 1 -0.62748 -0.49570 -0.22454 -0.19021 0.18549 D42 D25 A8 D27 D5 1 0.14432 -0.13953 0.12373 0.11554 -0.10965 RFO step: Lambda0=1.509814705D-03 Lambda=-3.44482044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.05474094 RMS(Int)= 0.00730135 Iteration 2 RMS(Cart)= 0.01053116 RMS(Int)= 0.00046056 Iteration 3 RMS(Cart)= 0.00001937 RMS(Int)= 0.00046041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62030 -0.00894 0.00000 -0.01079 -0.01060 2.60970 R2 2.62229 0.00487 0.00000 0.00678 0.00673 2.62902 R3 2.08679 -0.00001 0.00000 0.00069 0.00069 2.08748 R4 5.61247 -0.01744 0.00000 -0.27005 -0.26991 5.34256 R5 2.04572 -0.00055 0.00000 0.00144 0.00144 2.04716 R6 2.01643 0.00071 0.00000 0.00098 0.00098 2.01741 R7 2.59161 -0.00244 0.00000 0.00550 0.00550 2.59711 R8 2.03029 0.00012 0.00000 -0.00003 -0.00003 2.03025 R9 2.04151 -0.00013 0.00000 0.00008 0.00008 2.04159 R10 3.73821 0.00075 0.00000 -0.06294 -0.06308 3.67513 R11 2.05555 0.00046 0.00000 0.00141 0.00141 2.05696 R12 2.06311 0.00019 0.00000 0.00368 0.00368 2.06679 R13 2.67480 -0.00904 0.00000 -0.01265 -0.01288 2.66192 R14 2.07453 -0.00017 0.00000 0.00307 0.00307 2.07761 R15 2.04883 0.00033 0.00000 0.00163 0.00163 2.05046 R16 2.09036 -0.00004 0.00000 -0.00034 -0.00034 2.09001 A1 2.26903 0.00264 0.00000 0.00391 0.00335 2.27239 A2 1.99953 -0.00072 0.00000 0.00113 0.00130 2.00083 A3 2.00881 -0.00204 0.00000 -0.00653 -0.00625 2.00256 A4 1.76675 -0.00137 0.00000 0.00553 0.00514 1.77190 A5 2.02053 0.00089 0.00000 0.00164 0.00124 2.02177 A6 2.15980 0.00379 0.00000 0.01555 0.01524 2.17504 A7 1.85017 0.00121 0.00000 0.01923 0.01905 1.86922 A8 1.40308 -0.00813 0.00000 -0.05752 -0.05674 1.34635 A9 2.05148 -0.00174 0.00000 -0.00557 -0.00553 2.04595 A10 1.89250 0.00187 0.00000 0.03048 0.03003 1.92253 A11 1.56280 -0.00475 0.00000 -0.02921 -0.02983 1.53297 A12 1.49632 -0.00525 0.00000 -0.03134 -0.03035 1.46597 A13 2.14984 0.00242 0.00000 0.01012 0.01050 2.16034 A14 2.07381 0.00180 0.00000 0.00241 0.00241 2.07622 A15 2.02198 -0.00208 0.00000 -0.00487 -0.00566 2.01632 A16 1.98915 0.00095 0.00000 0.00421 0.00359 1.99274 A17 2.08447 0.00254 0.00000 0.01122 0.01079 2.09526 A18 2.03170 0.00081 0.00000 -0.01335 -0.01278 2.01893 A19 1.63883 -0.00330 0.00000 0.00128 0.00218 1.64102 A20 1.62781 -0.00199 0.00000 0.00007 -0.00045 1.62737 A21 1.99134 -0.00100 0.00000 -0.00173 -0.00177 1.98956 A22 2.24448 -0.00621 0.00000 -0.04975 -0.04996 2.19453 A23 1.65106 0.00179 0.00000 0.02915 0.02921 1.68027 A24 1.52311 -0.00194 0.00000 0.00979 0.01011 1.53321 A25 1.94163 0.00158 0.00000 -0.00256 -0.00190 1.93973 A26 2.05262 0.00406 0.00000 0.02009 0.01978 2.07241 A27 1.99693 -0.00094 0.00000 -0.00879 -0.00908 1.98785 A28 2.35226 0.00078 0.00000 -0.00833 -0.00939 2.34288 A29 1.98625 -0.00150 0.00000 -0.00368 -0.00326 1.98299 A30 1.93778 0.00055 0.00000 0.00981 0.01029 1.94807 D1 0.22970 0.00291 0.00000 0.03041 0.03088 0.26057 D2 2.22075 0.00389 0.00000 0.05746 0.05744 2.27820 D3 -1.26899 0.01308 0.00000 0.09415 0.09446 -1.17453 D4 -2.78894 0.00445 0.00000 0.04660 0.04711 -2.74183 D5 -0.79789 0.00543 0.00000 0.07365 0.07368 -0.72421 D6 1.99556 0.01462 0.00000 0.11035 0.11070 2.10626 D7 -0.01347 0.00078 0.00000 -0.00322 -0.00258 -0.01605 D8 -3.01429 0.00254 0.00000 0.01828 0.01849 -2.99579 D9 3.00464 -0.00069 0.00000 -0.01904 -0.01840 2.98624 D10 0.00382 0.00107 0.00000 0.00246 0.00268 0.00650 D11 -0.25025 -0.00267 0.00000 0.01062 0.01015 -0.24010 D12 1.93213 -0.00154 0.00000 0.01662 0.01579 1.94792 D13 -2.32705 -0.00298 0.00000 0.01569 0.01551 -2.31154 D14 -2.36559 -0.00353 0.00000 -0.00154 -0.00165 -2.36724 D15 -0.18321 -0.00240 0.00000 0.00446 0.00400 -0.17921 D16 1.84080 -0.00384 0.00000 0.00353 0.00371 1.84451 D17 1.89196 0.00027 0.00000 0.01879 0.01895 1.91091 D18 -2.20884 0.00139 0.00000 0.02479 0.02459 -2.18425 D19 -0.18483 -0.00005 0.00000 0.02386 0.02431 -0.16053 D20 0.05860 0.00041 0.00000 -0.05087 -0.05240 0.00620 D21 1.97234 -0.00155 0.00000 -0.03842 -0.03934 1.93300 D22 -1.80685 0.00184 0.00000 -0.04550 -0.04632 -1.85317 D23 -1.72156 0.00398 0.00000 -0.04066 -0.04136 -1.76292 D24 0.19219 0.00202 0.00000 -0.02820 -0.02830 0.16389 D25 2.69618 0.00540 0.00000 -0.03529 -0.03528 2.66090 D26 1.72340 -0.00412 0.00000 -0.06991 -0.07063 1.65277 D27 -2.64604 -0.00608 0.00000 -0.05745 -0.05757 -2.70361 D28 -0.14205 -0.00269 0.00000 -0.06454 -0.06455 -0.20660 D29 0.17282 0.00206 0.00000 0.08924 0.08852 0.26135 D30 2.30153 0.00238 0.00000 0.08503 0.08456 2.38609 D31 -1.98696 0.00128 0.00000 0.07640 0.07617 -1.91079 D32 -2.00362 0.00068 0.00000 0.07380 0.07322 -1.93041 D33 0.12508 0.00100 0.00000 0.06959 0.06925 0.19433 D34 2.11978 -0.00010 0.00000 0.06096 0.06086 2.18064 D35 2.28219 0.00220 0.00000 0.07541 0.07484 2.35703 D36 -1.87229 0.00252 0.00000 0.07120 0.07088 -1.80141 D37 0.12241 0.00142 0.00000 0.06257 0.06249 0.18490 D38 -0.30413 -0.00383 0.00000 -0.05583 -0.05549 -0.35961 D39 2.69950 -0.00567 0.00000 -0.07765 -0.07701 2.62249 D40 -2.30888 -0.00324 0.00000 -0.05737 -0.05776 -2.36664 D41 0.69474 -0.00508 0.00000 -0.07919 -0.07928 0.61546 D42 1.62275 -0.00788 0.00000 -0.06227 -0.06273 1.56002 D43 -1.65681 -0.00972 0.00000 -0.08409 -0.08425 -1.74106 Item Value Threshold Converged? Maximum Force 0.017439 0.000450 NO RMS Force 0.004316 0.000300 NO Maximum Displacement 0.214355 0.001800 NO RMS Displacement 0.062770 0.001200 NO Predicted change in Energy=-1.411724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723780 1.229927 -0.072765 2 6 0 1.737399 0.316601 0.140663 3 6 0 0.346785 -2.134201 -0.088698 4 6 0 -1.009248 -1.915127 -0.044407 5 6 0 -1.508137 -0.044940 0.144635 6 6 0 -0.656770 1.058432 -0.060236 7 1 0 1.063274 2.221502 -0.421715 8 1 0 2.526849 0.305492 -0.601094 9 1 0 0.893690 -2.312743 -0.996044 10 1 0 -1.615166 -2.066057 -0.935982 11 1 0 -2.320447 -0.061850 -0.596038 12 1 0 -1.216656 1.945523 -0.410674 13 1 0 -1.829749 -0.275258 1.155014 14 1 0 -1.506136 -2.205977 0.885474 15 1 0 0.866391 -2.384135 0.824934 16 1 0 1.938454 -0.159023 1.075041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380993 0.000000 3 C 3.385224 2.827162 0.000000 4 C 3.591039 3.543858 1.374329 0.000000 5 C 2.579535 3.265614 2.803604 1.944796 0.000000 6 C 1.391217 2.514502 3.346766 2.994420 1.408626 7 H 1.104646 2.097466 4.426783 4.642134 3.474142 8 H 2.093984 1.083309 3.311696 4.212485 4.118255 9 H 3.664945 2.986201 1.074364 2.164459 3.494689 10 H 4.132714 4.251578 2.138173 1.088496 2.294364 11 H 3.348107 4.141506 3.415577 2.336275 1.099422 12 H 2.095602 3.418158 4.380886 3.883528 2.086928 13 H 3.208354 3.755496 3.120864 2.191120 1.085056 14 H 4.206683 4.175962 2.094631 1.093696 2.284498 15 H 3.726614 2.919050 1.080362 2.119845 3.401915 16 H 2.173034 1.067569 2.790883 3.609156 3.571787 6 7 8 9 10 6 C 0.000000 7 H 2.107593 0.000000 8 H 3.315852 2.417710 0.000000 9 H 3.826811 4.573619 3.111004 0.000000 10 H 3.383473 5.081503 4.784630 2.521670 0.000000 11 H 2.076039 4.085787 4.861198 3.944262 2.151704 12 H 1.105988 2.296599 4.091428 4.788428 4.065407 13 H 2.152078 4.133941 4.732983 4.024365 2.761390 14 H 3.503164 5.283293 4.978185 3.051340 1.830074 15 H 3.867146 4.775436 3.467675 1.822582 3.059432 16 H 3.083219 2.945016 1.836141 3.165349 4.506574 11 12 13 14 15 11 H 0.000000 12 H 2.298317 0.000000 13 H 1.830986 2.785521 0.000000 14 H 2.730433 4.358756 1.976121 0.000000 15 H 4.191433 4.961023 3.438821 2.379977 0.000000 16 H 4.576045 4.073227 3.770843 4.011378 2.482538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728078 0.038630 -0.057219 2 6 0 1.412870 -1.291396 0.139800 3 6 0 -1.402263 -1.248659 -0.117198 4 6 0 -1.862948 0.045088 -0.064562 5 6 0 -0.465317 1.380028 0.151760 6 6 0 0.913525 1.166346 -0.041532 7 1 0 2.764121 0.221375 -0.394057 8 1 0 1.790269 -1.981433 -0.605167 9 1 0 -1.286665 -1.804929 -1.029041 10 1 0 -2.277845 0.512613 -0.955687 11 1 0 -0.863511 2.091444 -0.585843 12 1 0 1.425357 2.087337 -0.377703 13 1 0 -0.831994 1.541117 1.160197 14 1 0 -2.366200 0.331533 0.863261 15 1 0 -1.380519 -1.833528 0.790897 16 1 0 1.083323 -1.705745 1.066848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5647067 2.8813046 1.8661754 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.7101589210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000604 0.003008 -0.013824 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.184369864917 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004478693 -0.005335317 0.005113302 2 6 -0.007483013 0.004436663 0.000905603 3 6 0.001094229 0.000960620 0.002390736 4 6 0.005305236 -0.000319552 -0.002231079 5 6 -0.002601081 0.007842702 0.004427330 6 6 -0.004062721 -0.001634635 0.003723963 7 1 -0.001441010 -0.003200733 -0.010502288 8 1 0.005896331 0.000664915 0.007185601 9 1 0.001872293 0.008126140 -0.000297361 10 1 0.000192675 0.002345967 -0.000842959 11 1 -0.004972522 0.001223593 0.005712192 12 1 0.002195448 -0.002711103 -0.009870524 13 1 0.006480517 -0.005082451 0.001595779 14 1 -0.003447561 0.001538087 -0.001142497 15 1 0.005038396 0.005313040 -0.001606318 16 1 -0.008545912 -0.014167937 -0.004561480 ------------------------------------------------------------------- Cartesian Forces: Max 0.014167937 RMS 0.005007571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018960361 RMS 0.003720690 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08595 -0.00373 -0.00070 0.00363 0.00742 Eigenvalues --- 0.01383 0.01515 0.01688 0.02027 0.02151 Eigenvalues --- 0.02176 0.02726 0.02746 0.02805 0.02968 Eigenvalues --- 0.03522 0.04443 0.04632 0.05335 0.06047 Eigenvalues --- 0.06785 0.07525 0.07853 0.09000 0.09515 Eigenvalues --- 0.10205 0.10603 0.11569 0.24163 0.24270 Eigenvalues --- 0.24353 0.24436 0.24561 0.24797 0.25191 Eigenvalues --- 0.25878 0.26211 0.26901 0.41185 0.46983 Eigenvalues --- 0.49425 0.51945 Eigenvectors required to have negative eigenvalues: R10 R4 D6 D3 D43 1 -0.62781 -0.51104 -0.21822 -0.18618 0.18072 D25 D42 A8 D27 A24 1 -0.14175 0.14149 0.11741 0.11246 0.10684 RFO step: Lambda0=2.770263869D-04 Lambda=-3.22013651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.05067328 RMS(Int)= 0.00832543 Iteration 2 RMS(Cart)= 0.01210059 RMS(Int)= 0.00037456 Iteration 3 RMS(Cart)= 0.00002561 RMS(Int)= 0.00037423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60970 -0.00514 0.00000 -0.00728 -0.00742 2.60228 R2 2.62902 0.00183 0.00000 0.00016 -0.00001 2.62901 R3 2.08748 0.00000 0.00000 0.00069 0.00069 2.08817 R4 5.34256 -0.01896 0.00000 -0.27979 -0.27962 5.06294 R5 2.04716 -0.00063 0.00000 -0.00115 -0.00115 2.04600 R6 2.01741 0.00071 0.00000 0.00142 0.00142 2.01883 R7 2.59711 -0.00066 0.00000 0.00342 0.00356 2.60067 R8 2.03025 -0.00015 0.00000 -0.00161 -0.00161 2.02865 R9 2.04159 -0.00016 0.00000 -0.00018 -0.00018 2.04140 R10 3.67513 -0.00056 0.00000 0.00912 0.00905 3.68418 R11 2.05696 0.00026 0.00000 0.00096 0.00096 2.05792 R12 2.06679 0.00019 0.00000 0.00129 0.00129 2.06808 R13 2.66192 -0.00305 0.00000 -0.00463 -0.00471 2.65721 R14 2.07761 -0.00019 0.00000 -0.00145 -0.00145 2.07616 R15 2.05046 0.00064 0.00000 0.00186 0.00186 2.05232 R16 2.09001 -0.00016 0.00000 -0.00124 -0.00124 2.08877 A1 2.27239 0.00192 0.00000 0.00014 -0.00045 2.27193 A2 2.00083 -0.00041 0.00000 0.00235 0.00253 2.00336 A3 2.00256 -0.00162 0.00000 -0.00320 -0.00284 1.99972 A4 1.77190 -0.00086 0.00000 0.01278 0.01209 1.78399 A5 2.02177 0.00093 0.00000 0.00455 0.00447 2.02623 A6 2.17504 0.00279 0.00000 0.01470 0.01469 2.18973 A7 1.86922 0.00070 0.00000 -0.00225 -0.00237 1.86684 A8 1.34635 -0.00639 0.00000 -0.03927 -0.03852 1.30782 A9 2.04595 -0.00167 0.00000 -0.01063 -0.01099 2.03496 A10 1.92253 0.00251 0.00000 0.04076 0.04055 1.96309 A11 1.53297 -0.00453 0.00000 -0.04069 -0.04079 1.49219 A12 1.46597 -0.00419 0.00000 -0.03010 -0.02984 1.43613 A13 2.16034 0.00210 0.00000 0.01133 0.01179 2.17213 A14 2.07622 0.00101 0.00000 0.00165 0.00181 2.07802 A15 2.01632 -0.00166 0.00000 -0.00627 -0.00730 2.00902 A16 1.99274 0.00048 0.00000 -0.01321 -0.01347 1.97926 A17 2.09526 0.00147 0.00000 0.00074 0.00100 2.09625 A18 2.01893 0.00070 0.00000 -0.00211 -0.00225 2.01668 A19 1.64102 -0.00163 0.00000 0.01337 0.01357 1.65459 A20 1.62737 -0.00135 0.00000 0.00597 0.00592 1.63329 A21 1.98956 -0.00086 0.00000 -0.00196 -0.00205 1.98751 A22 2.19453 -0.00604 0.00000 -0.05270 -0.05280 2.14173 A23 1.68027 0.00150 0.00000 0.01302 0.01357 1.69385 A24 1.53321 0.00030 0.00000 0.02140 0.02112 1.55434 A25 1.93973 0.00176 0.00000 0.01169 0.01149 1.95123 A26 2.07241 0.00239 0.00000 0.01032 0.01067 2.08308 A27 1.98785 -0.00102 0.00000 -0.00783 -0.00810 1.97975 A28 2.34288 0.00036 0.00000 -0.01174 -0.01225 2.33062 A29 1.98299 -0.00124 0.00000 0.00082 0.00096 1.98396 A30 1.94807 0.00075 0.00000 0.01085 0.01121 1.95928 D1 0.26057 0.00300 0.00000 0.04172 0.04213 0.30271 D2 2.27820 0.00372 0.00000 0.04920 0.04913 2.32733 D3 -1.17453 0.01106 0.00000 0.07945 0.07965 -1.09487 D4 -2.74183 0.00424 0.00000 0.04858 0.04927 -2.69256 D5 -0.72421 0.00496 0.00000 0.05606 0.05627 -0.66794 D6 2.10626 0.01231 0.00000 0.08632 0.08679 2.19305 D7 -0.01605 0.00093 0.00000 0.01134 0.01229 -0.00375 D8 -2.99579 0.00210 0.00000 0.01074 0.01167 -2.98412 D9 2.98624 -0.00023 0.00000 0.00483 0.00551 2.99176 D10 0.00650 0.00094 0.00000 0.00423 0.00489 0.01139 D11 -0.24010 -0.00280 0.00000 -0.03966 -0.04001 -0.28012 D12 1.94792 -0.00189 0.00000 -0.03584 -0.03660 1.91132 D13 -2.31154 -0.00256 0.00000 -0.03385 -0.03370 -2.34523 D14 -2.36724 -0.00373 0.00000 -0.05008 -0.05001 -2.41725 D15 -0.17921 -0.00283 0.00000 -0.04626 -0.04660 -0.22581 D16 1.84451 -0.00350 0.00000 -0.04428 -0.04369 1.80082 D17 1.91091 -0.00041 0.00000 -0.02999 -0.03011 1.88080 D18 -2.18425 0.00050 0.00000 -0.02617 -0.02670 -2.21095 D19 -0.16053 -0.00017 0.00000 -0.02418 -0.02379 -0.18432 D20 0.00620 0.00017 0.00000 -0.00093 -0.00118 0.00501 D21 1.93300 -0.00062 0.00000 0.00723 0.00719 1.94020 D22 -1.85317 0.00115 0.00000 0.00119 0.00119 -1.85198 D23 -1.76292 0.00312 0.00000 0.01564 0.01534 -1.74758 D24 0.16389 0.00233 0.00000 0.02380 0.02372 0.18760 D25 2.66090 0.00410 0.00000 0.01776 0.01771 2.67861 D26 1.65277 -0.00304 0.00000 -0.01305 -0.01322 1.63955 D27 -2.70361 -0.00384 0.00000 -0.00489 -0.00484 -2.70846 D28 -0.20660 -0.00207 0.00000 -0.01093 -0.01085 -0.21745 D29 0.26135 0.00221 0.00000 0.04302 0.04313 0.30448 D30 2.38609 0.00251 0.00000 0.04055 0.04086 2.42695 D31 -1.91079 0.00152 0.00000 0.03498 0.03544 -1.87535 D32 -1.93041 0.00127 0.00000 0.03949 0.03939 -1.89101 D33 0.19433 0.00157 0.00000 0.03702 0.03712 0.23145 D34 2.18064 0.00058 0.00000 0.03145 0.03170 2.21234 D35 2.35703 0.00242 0.00000 0.03960 0.03944 2.39647 D36 -1.80141 0.00272 0.00000 0.03712 0.03716 -1.76425 D37 0.18490 0.00174 0.00000 0.03155 0.03174 0.21664 D38 -0.35961 -0.00386 0.00000 -0.05856 -0.05767 -0.41728 D39 2.62249 -0.00515 0.00000 -0.05861 -0.05771 2.56478 D40 -2.36664 -0.00314 0.00000 -0.04866 -0.04825 -2.41489 D41 0.61546 -0.00443 0.00000 -0.04870 -0.04829 0.56717 D42 1.56002 -0.00621 0.00000 -0.06117 -0.06092 1.49911 D43 -1.74106 -0.00750 0.00000 -0.06122 -0.06096 -1.80202 Item Value Threshold Converged? Maximum Force 0.018960 0.000450 NO RMS Force 0.003721 0.000300 NO Maximum Displacement 0.242901 0.001800 NO RMS Displacement 0.060551 0.001200 NO Predicted change in Energy=-1.264103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714102 1.186150 -0.087831 2 6 0 1.701230 0.257388 0.155668 3 6 0 0.376941 -2.057584 -0.099775 4 6 0 -0.988320 -1.890593 -0.053541 5 6 0 -1.533995 -0.032695 0.173048 6 6 0 -0.670249 1.048699 -0.075432 7 1 0 1.076101 2.157125 -0.471513 8 1 0 2.518458 0.233776 -0.554135 9 1 0 0.943067 -2.184205 -1.003048 10 1 0 -1.589170 -2.053738 -0.947015 11 1 0 -2.376173 -0.052532 -0.532211 12 1 0 -1.207518 1.932845 -0.464511 13 1 0 -1.821316 -0.260517 1.195316 14 1 0 -1.472699 -2.217433 0.871779 15 1 0 0.907827 -2.293906 0.810874 16 1 0 1.856026 -0.254614 1.080436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377068 0.000000 3 C 3.261232 2.679195 0.000000 4 C 3.516499 3.448372 1.376213 0.000000 5 C 2.570521 3.248251 2.797549 1.949586 0.000000 6 C 1.391213 2.510676 3.278139 2.956532 1.406134 7 H 1.105010 2.095983 4.288448 4.562954 3.467474 8 H 2.092882 1.082699 3.169048 4.130499 4.125794 9 H 3.499906 2.806921 1.073514 2.172102 3.485402 10 H 4.066957 4.169406 2.140893 1.089006 2.311320 11 H 3.358810 4.146618 3.433201 2.352388 1.098657 12 H 2.095725 3.413590 4.308952 3.851704 2.091989 13 H 3.188676 3.709100 3.120744 2.216004 1.086042 14 H 4.157803 4.087956 2.095385 1.094379 2.294572 15 H 3.599443 2.750979 1.080264 2.122557 3.388568 16 H 2.178219 1.068318 2.613673 3.471690 3.516368 6 7 8 9 10 6 C 0.000000 7 H 2.105998 0.000000 8 H 3.325824 2.405512 0.000000 9 H 3.730272 4.375771 2.920618 0.000000 10 H 3.350998 5.006111 4.718017 2.536215 0.000000 11 H 2.081233 4.099325 4.903046 3.972791 2.190037 12 H 1.105330 2.294617 4.096066 4.676017 4.033772 13 H 2.157267 4.125329 4.705161 4.021839 2.803412 14 H 3.494103 5.238089 4.896018 3.058105 1.829856 15 H 3.801167 4.635139 3.293411 1.817578 3.063144 16 H 3.068667 2.972089 1.830071 2.982904 4.383695 11 12 13 14 15 11 H 0.000000 12 H 2.304791 0.000000 13 H 1.826327 2.818263 0.000000 14 H 2.733907 4.368157 2.013884 0.000000 15 H 4.196700 4.895581 3.425009 2.382533 0.000000 16 H 4.533538 4.069046 3.679141 3.869962 2.265051 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686432 0.056411 -0.064355 2 6 0 1.369874 -1.264179 0.164005 3 6 0 -1.293150 -1.267761 -0.129892 4 6 0 -1.829553 -0.001324 -0.081213 5 6 0 -0.494355 1.395829 0.175878 6 6 0 0.877107 1.187946 -0.054534 7 1 0 2.714044 0.229563 -0.431884 8 1 0 1.766969 -1.978724 -0.545908 9 1 0 -1.107712 -1.814402 -1.035006 10 1 0 -2.257571 0.445441 -0.977391 11 1 0 -0.921149 2.121717 -0.529799 12 1 0 1.381312 2.097473 -0.429091 13 1 0 -0.849778 1.523169 1.194183 14 1 0 -2.367628 0.248283 0.838481 15 1 0 -1.246514 -1.853090 0.776852 16 1 0 0.989890 -1.660966 1.080234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5192909 3.0495539 1.9317029 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4902084698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000722 0.002672 -0.010076 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.172192818023 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001415087 -0.001592604 0.003708264 2 6 -0.006916046 -0.003086929 0.001013188 3 6 0.005274543 0.004922850 0.002662151 4 6 0.002604680 0.003611144 -0.001631783 5 6 -0.001555738 0.001409834 0.004208444 6 6 -0.003080255 0.000510664 0.002548737 7 1 -0.001318527 -0.003161255 -0.009047715 8 1 0.005667207 0.000392647 0.006627613 9 1 0.000353423 0.006325360 -0.000983324 10 1 0.000480331 0.002700401 -0.000340822 11 1 -0.004233700 0.001046175 0.005531797 12 1 0.001812628 -0.003004571 -0.008641057 13 1 0.006588209 -0.004832660 0.000714613 14 1 -0.003468350 0.001575006 -0.001622833 15 1 0.003907146 0.003488932 -0.001162716 16 1 -0.007530638 -0.010304995 -0.003584558 ------------------------------------------------------------------- Cartesian Forces: Max 0.010304995 RMS 0.004185189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019296099 RMS 0.003345298 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08606 -0.00150 0.00162 0.00379 0.00751 Eigenvalues --- 0.01478 0.01563 0.01693 0.02075 0.02163 Eigenvalues --- 0.02183 0.02743 0.02770 0.02843 0.02955 Eigenvalues --- 0.03561 0.04470 0.04626 0.05342 0.06034 Eigenvalues --- 0.06803 0.07495 0.07955 0.08917 0.09524 Eigenvalues --- 0.10191 0.10542 0.11491 0.24164 0.24271 Eigenvalues --- 0.24355 0.24434 0.24557 0.24790 0.25199 Eigenvalues --- 0.25887 0.26207 0.26891 0.41193 0.46863 Eigenvalues --- 0.49312 0.51989 Eigenvectors required to have negative eigenvalues: R10 R4 D6 D3 D43 1 -0.61208 -0.58787 -0.19372 -0.16421 0.16337 D25 D42 D27 A24 A8 1 -0.13610 0.12415 0.11193 0.11167 0.10495 RFO step: Lambda0=2.217183218D-04 Lambda=-2.70754958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.09627509 RMS(Int)= 0.00692340 Iteration 2 RMS(Cart)= 0.00941074 RMS(Int)= 0.00150373 Iteration 3 RMS(Cart)= 0.00002181 RMS(Int)= 0.00150365 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00150365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60228 -0.00104 0.00000 -0.01325 -0.01269 2.58959 R2 2.62901 0.00090 0.00000 0.01736 0.01704 2.64605 R3 2.08817 -0.00007 0.00000 0.00043 0.00043 2.08859 R4 5.06294 -0.01930 0.00000 -0.25023 -0.24906 4.81389 R5 2.04600 -0.00008 0.00000 0.00456 0.00456 2.05056 R6 2.01883 0.00074 0.00000 0.00687 0.00687 2.02570 R7 2.60067 0.00009 0.00000 0.00254 0.00265 2.60332 R8 2.02865 0.00027 0.00000 0.00397 0.00397 2.03262 R9 2.04140 0.00018 0.00000 0.00508 0.00508 2.04649 R10 3.68418 -0.00534 0.00000 -0.03417 -0.03527 3.64891 R11 2.05792 -0.00039 0.00000 -0.00174 -0.00174 2.05618 R12 2.06808 -0.00031 0.00000 0.00216 0.00216 2.07024 R13 2.65721 -0.00168 0.00000 -0.01755 -0.01852 2.63869 R14 2.07616 -0.00032 0.00000 0.00164 0.00164 2.07780 R15 2.05232 -0.00006 0.00000 -0.00135 -0.00135 2.05097 R16 2.08877 -0.00024 0.00000 -0.00327 -0.00327 2.08550 A1 2.27193 0.00097 0.00000 0.00226 -0.00081 2.27112 A2 2.00336 -0.00005 0.00000 0.00532 0.00650 2.00986 A3 1.99972 -0.00103 0.00000 -0.00921 -0.00752 1.99220 A4 1.78399 -0.00070 0.00000 -0.00168 -0.00378 1.78021 A5 2.02623 0.00093 0.00000 0.00478 0.00457 2.03081 A6 2.18973 0.00175 0.00000 0.02966 0.02846 2.21819 A7 1.86684 0.00040 0.00000 0.02239 0.02242 1.88926 A8 1.30782 -0.00432 0.00000 -0.06661 -0.06381 1.24401 A9 2.03496 -0.00142 0.00000 -0.02133 -0.02124 2.01372 A10 1.96309 0.00152 0.00000 0.01505 0.01235 1.97543 A11 1.49219 -0.00309 0.00000 -0.05117 -0.05067 1.44152 A12 1.43613 -0.00273 0.00000 0.00207 0.00419 1.44032 A13 2.17213 0.00151 0.00000 0.01304 0.01337 2.18549 A14 2.07802 0.00044 0.00000 -0.00795 -0.00856 2.06946 A15 2.00902 -0.00106 0.00000 0.00312 0.00282 2.01185 A16 1.97926 0.00149 0.00000 0.00782 0.00258 1.98185 A17 2.09625 0.00156 0.00000 0.01788 0.01817 2.11442 A18 2.01668 0.00047 0.00000 -0.00340 -0.00258 2.01410 A19 1.65459 -0.00212 0.00000 0.00869 0.01148 1.66606 A20 1.63329 -0.00178 0.00000 -0.02624 -0.02532 1.60797 A21 1.98751 -0.00079 0.00000 -0.01153 -0.01189 1.97562 A22 2.14173 -0.00459 0.00000 -0.06834 -0.07208 2.06965 A23 1.69385 0.00112 0.00000 0.01464 0.01692 1.71076 A24 1.55434 -0.00032 0.00000 0.01451 0.01562 1.56995 A25 1.95123 0.00120 0.00000 0.00615 0.00657 1.95780 A26 2.08308 0.00238 0.00000 0.03601 0.03637 2.11945 A27 1.97975 -0.00080 0.00000 -0.01296 -0.01361 1.96614 A28 2.33062 -0.00061 0.00000 -0.02988 -0.03476 2.29586 A29 1.98396 -0.00040 0.00000 0.00311 0.00511 1.98907 A30 1.95928 0.00088 0.00000 0.02409 0.02669 1.98597 D1 0.30271 0.00303 0.00000 0.10594 0.10681 0.40951 D2 2.32733 0.00351 0.00000 0.13430 0.13384 2.46117 D3 -1.09487 0.00867 0.00000 0.18630 0.18702 -0.90785 D4 -2.69256 0.00412 0.00000 0.12119 0.12284 -2.56972 D5 -0.66794 0.00460 0.00000 0.14954 0.14987 -0.51806 D6 2.19305 0.00975 0.00000 0.20154 0.20306 2.39610 D7 -0.00375 0.00058 0.00000 -0.00852 -0.00601 -0.00977 D8 -2.98412 0.00170 0.00000 0.01175 0.01404 -2.97009 D9 2.99176 -0.00043 0.00000 -0.02276 -0.02097 2.97078 D10 0.01139 0.00069 0.00000 -0.00249 -0.00092 0.01046 D11 -0.28012 -0.00268 0.00000 -0.02498 -0.02622 -0.30633 D12 1.91132 -0.00211 0.00000 -0.03078 -0.03183 1.87949 D13 -2.34523 -0.00218 0.00000 -0.01822 -0.01952 -2.36476 D14 -2.41725 -0.00357 0.00000 -0.03968 -0.03982 -2.45707 D15 -0.22581 -0.00300 0.00000 -0.04547 -0.04544 -0.27125 D16 1.80082 -0.00307 0.00000 -0.03291 -0.03313 1.76769 D17 1.88080 -0.00108 0.00000 0.00078 0.00116 1.88196 D18 -2.21095 -0.00051 0.00000 -0.00502 -0.00445 -2.21540 D19 -0.18432 -0.00058 0.00000 0.00754 0.00786 -0.17646 D20 0.00501 -0.00002 0.00000 -0.09917 -0.10119 -0.09618 D21 1.94020 -0.00063 0.00000 -0.06912 -0.07072 1.86948 D22 -1.85198 0.00100 0.00000 -0.06908 -0.06959 -1.92157 D23 -1.74758 0.00208 0.00000 -0.04988 -0.05043 -1.79801 D24 0.18760 0.00146 0.00000 -0.01982 -0.01996 0.16765 D25 2.67861 0.00310 0.00000 -0.01979 -0.01883 2.65978 D26 1.63955 -0.00229 0.00000 -0.09143 -0.09280 1.54674 D27 -2.70846 -0.00290 0.00000 -0.06138 -0.06233 -2.77078 D28 -0.21745 -0.00126 0.00000 -0.06134 -0.06120 -0.27865 D29 0.30448 0.00266 0.00000 0.20607 0.20512 0.50960 D30 2.42695 0.00268 0.00000 0.18932 0.18955 2.61650 D31 -1.87535 0.00187 0.00000 0.17863 0.17880 -1.69655 D32 -1.89101 0.00149 0.00000 0.17681 0.17569 -1.71532 D33 0.23145 0.00150 0.00000 0.16006 0.16013 0.39158 D34 2.21234 0.00069 0.00000 0.14937 0.14937 2.36171 D35 2.39647 0.00273 0.00000 0.19068 0.18965 2.58611 D36 -1.76425 0.00274 0.00000 0.17393 0.17408 -1.59017 D37 0.21664 0.00193 0.00000 0.16324 0.16333 0.37997 D38 -0.41728 -0.00351 0.00000 -0.16408 -0.16104 -0.57832 D39 2.56478 -0.00471 0.00000 -0.18550 -0.18253 2.38225 D40 -2.41489 -0.00278 0.00000 -0.13999 -0.13877 -2.55366 D41 0.56717 -0.00397 0.00000 -0.16140 -0.16027 0.40691 D42 1.49911 -0.00567 0.00000 -0.16784 -0.16832 1.33079 D43 -1.80202 -0.00687 0.00000 -0.18925 -0.18981 -1.99183 Item Value Threshold Converged? Maximum Force 0.019296 0.000450 NO RMS Force 0.003345 0.000300 NO Maximum Displacement 0.375490 0.001800 NO RMS Displacement 0.101122 0.001200 NO Predicted change in Energy=-1.995502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698346 1.133665 -0.134713 2 6 0 1.661343 0.212780 0.185400 3 6 0 0.407270 -1.986045 -0.100463 4 6 0 -0.961660 -1.832055 -0.112487 5 6 0 -1.538295 -0.026883 0.258058 6 6 0 -0.697526 1.029427 -0.098411 7 1 0 1.070548 2.051579 -0.625065 8 1 0 2.537556 0.189830 -0.454281 9 1 0 1.030081 -2.067084 -0.973670 10 1 0 -1.531609 -1.935768 -1.033534 11 1 0 -2.465061 -0.037416 -0.333510 12 1 0 -1.222731 1.875178 -0.574638 13 1 0 -1.702641 -0.293656 1.297169 14 1 0 -1.486291 -2.223516 0.765971 15 1 0 0.893677 -2.222214 0.837845 16 1 0 1.741306 -0.349656 1.094439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370352 0.000000 3 C 3.133447 2.547400 0.000000 4 C 3.398765 3.339196 1.377616 0.000000 5 C 2.550235 3.209423 2.784254 1.930921 0.000000 6 C 1.400229 2.512314 3.211487 2.873681 1.396335 7 H 1.105236 2.094534 4.125234 4.413074 3.450503 8 H 2.091804 1.085112 3.065573 4.055780 4.143302 9 H 3.325461 2.634334 1.075616 2.182637 3.503730 10 H 3.898974 4.036955 2.152301 1.088084 2.304798 11 H 3.379066 4.166422 3.478757 2.351552 1.099526 12 H 2.105686 3.414543 4.217913 3.745039 2.100190 13 H 3.138833 3.578952 3.044550 2.214240 1.085325 14 H 4.105427 4.022462 2.095871 1.095522 2.255189 15 H 3.499421 2.635184 1.082954 2.120762 3.327178 16 H 2.190621 1.071952 2.425946 3.310620 3.399926 6 7 8 9 10 6 C 0.000000 7 H 2.109087 0.000000 8 H 3.361149 2.376424 0.000000 9 H 3.652271 4.133588 2.763314 0.000000 10 H 3.219088 4.778808 4.627290 2.565752 0.000000 11 H 2.077884 4.116969 5.009232 4.092111 2.228252 12 H 1.103598 2.300607 4.122456 4.558050 3.850884 13 H 2.169896 4.109220 4.613091 3.971087 2.856215 14 H 3.457014 5.171929 4.848154 3.063160 1.822929 15 H 3.739207 4.520696 3.192159 1.823254 3.076707 16 H 3.045104 3.028620 1.823072 2.780733 4.213786 11 12 13 14 15 11 H 0.000000 12 H 2.293369 0.000000 13 H 1.818257 2.904792 0.000000 14 H 2.635505 4.320416 2.013291 0.000000 15 H 4.174510 4.823164 3.266678 2.381053 0.000000 16 H 4.453095 4.064630 3.450364 3.746549 2.071422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631517 0.105021 -0.096972 2 6 0 1.357912 -1.202123 0.210239 3 6 0 -1.163903 -1.310180 -0.133306 4 6 0 -1.762314 -0.069468 -0.152417 5 6 0 -0.550371 1.377996 0.253170 6 6 0 0.799175 1.230767 -0.073634 7 1 0 2.617474 0.281374 -0.564237 8 1 0 1.819556 -1.952634 -0.423074 9 1 0 -0.881068 -1.875935 -1.003293 10 1 0 -2.132745 0.362486 -1.079844 11 1 0 -1.039422 2.159864 -0.345553 12 1 0 1.245871 2.128170 -0.535217 13 1 0 -0.887108 1.369626 1.284901 14 1 0 -2.392775 0.161534 0.713219 15 1 0 -1.125929 -1.852517 0.803293 16 1 0 0.904049 -1.574051 1.107322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4809348 3.2596652 2.0243696 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5674288284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.000055 0.004763 -0.020584 Ang= 2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.153401471969 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000257078 0.000443895 0.001948581 2 6 -0.006147658 -0.004884405 0.000408301 3 6 0.004472601 0.005993425 0.002060655 4 6 0.002221931 -0.000886340 -0.001184576 5 6 -0.003667434 0.003408691 0.003470487 6 6 0.000701477 0.001867639 0.000531180 7 1 -0.001395662 -0.003345443 -0.006234099 8 1 0.004066446 0.000030220 0.006723269 9 1 -0.001628194 0.004544785 -0.000323922 10 1 0.001920850 0.001952259 -0.001149573 11 1 -0.003420318 0.000199525 0.005839456 12 1 0.001856578 -0.003320212 -0.006343144 13 1 0.006877834 -0.002851190 0.000663247 14 1 -0.003034609 0.000410030 -0.001618691 15 1 0.003109850 0.000873451 -0.002147295 16 1 -0.006190771 -0.004436330 -0.002643874 ------------------------------------------------------------------- Cartesian Forces: Max 0.006877834 RMS 0.003442940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013827570 RMS 0.002534008 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08592 -0.00172 0.00173 0.00426 0.00831 Eigenvalues --- 0.01490 0.01641 0.01762 0.02077 0.02128 Eigenvalues --- 0.02196 0.02734 0.02749 0.02827 0.02963 Eigenvalues --- 0.03572 0.04423 0.04608 0.05330 0.05994 Eigenvalues --- 0.06777 0.07414 0.07914 0.08675 0.09411 Eigenvalues --- 0.10154 0.10397 0.11242 0.24160 0.24270 Eigenvalues --- 0.24353 0.24429 0.24547 0.24769 0.25204 Eigenvalues --- 0.25892 0.26192 0.26857 0.41151 0.46464 Eigenvalues --- 0.48976 0.52021 Eigenvectors required to have negative eigenvalues: R10 R4 D6 D3 D43 1 -0.61199 -0.58699 -0.19473 -0.16803 0.16516 D25 D42 D27 A24 A8 1 -0.13693 0.12706 0.11186 0.10927 0.10049 RFO step: Lambda0=2.380786125D-05 Lambda=-2.04170151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.09739311 RMS(Int)= 0.00793675 Iteration 2 RMS(Cart)= 0.01078511 RMS(Int)= 0.00184836 Iteration 3 RMS(Cart)= 0.00004225 RMS(Int)= 0.00184813 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00184813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58959 -0.00128 0.00000 0.00128 0.00185 2.59144 R2 2.64605 -0.00199 0.00000 -0.00588 -0.00618 2.63987 R3 2.08859 -0.00048 0.00000 -0.00155 -0.00155 2.08705 R4 4.81389 -0.01383 0.00000 -0.24850 -0.24677 4.56712 R5 2.05056 -0.00068 0.00000 -0.00169 -0.00169 2.04888 R6 2.02570 -0.00038 0.00000 0.00346 0.00346 2.02916 R7 2.60332 -0.00144 0.00000 -0.00030 -0.00012 2.60320 R8 2.03262 -0.00102 0.00000 -0.00133 -0.00133 2.03129 R9 2.04649 -0.00065 0.00000 0.00024 0.00024 2.04673 R10 3.64891 -0.00033 0.00000 0.05269 0.05092 3.69983 R11 2.05618 -0.00022 0.00000 -0.00249 -0.00249 2.05369 R12 2.07024 0.00001 0.00000 -0.00018 -0.00018 2.07006 R13 2.63869 0.00046 0.00000 -0.00437 -0.00533 2.63336 R14 2.07780 -0.00026 0.00000 -0.00602 -0.00602 2.07178 R15 2.05097 0.00029 0.00000 -0.00039 -0.00039 2.05057 R16 2.08550 -0.00069 0.00000 -0.00424 -0.00424 2.08126 A1 2.27112 0.00016 0.00000 -0.01043 -0.01428 2.25684 A2 2.00986 0.00032 0.00000 0.00860 0.01013 2.02000 A3 1.99220 -0.00055 0.00000 0.00328 0.00542 1.99762 A4 1.78021 -0.00023 0.00000 0.00317 0.00000 1.78021 A5 2.03081 0.00079 0.00000 0.00767 0.00835 2.03915 A6 2.21819 0.00053 0.00000 0.01487 0.01450 2.23269 A7 1.88926 -0.00024 0.00000 -0.02311 -0.02308 1.86619 A8 1.24401 -0.00153 0.00000 0.01500 0.01742 1.26143 A9 2.01372 -0.00090 0.00000 -0.02185 -0.02203 1.99169 A10 1.97543 0.00165 0.00000 0.02349 0.02002 1.99546 A11 1.44152 -0.00236 0.00000 -0.05869 -0.05739 1.38413 A12 1.44032 -0.00134 0.00000 0.02402 0.02557 1.46589 A13 2.18549 0.00109 0.00000 0.00990 0.01006 2.19555 A14 2.06946 -0.00003 0.00000 -0.00009 -0.00061 2.06885 A15 2.01185 -0.00072 0.00000 -0.00773 -0.00729 2.00455 A16 1.98185 -0.00003 0.00000 -0.02498 -0.03194 1.94991 A17 2.11442 0.00082 0.00000 0.00888 0.00996 2.12438 A18 2.01410 0.00010 0.00000 0.00485 0.00524 2.01934 A19 1.66606 -0.00056 0.00000 0.02456 0.02814 1.69420 A20 1.60797 -0.00056 0.00000 -0.01407 -0.01207 1.59590 A21 1.97562 -0.00030 0.00000 -0.00579 -0.00629 1.96934 A22 2.06965 -0.00416 0.00000 -0.08521 -0.09023 1.97941 A23 1.71076 0.00072 0.00000 0.00163 0.00534 1.71610 A24 1.56995 0.00091 0.00000 0.03619 0.03661 1.60656 A25 1.95780 0.00150 0.00000 0.02552 0.02545 1.98325 A26 2.11945 0.00089 0.00000 0.01230 0.01295 2.13240 A27 1.96614 -0.00053 0.00000 -0.00200 -0.00284 1.96330 A28 2.29586 -0.00018 0.00000 -0.03310 -0.03871 2.25716 A29 1.98907 -0.00064 0.00000 0.01276 0.01510 2.00417 A30 1.98597 0.00074 0.00000 0.02257 0.02571 2.01168 D1 0.40951 0.00327 0.00000 0.11551 0.11697 0.52648 D2 2.46117 0.00321 0.00000 0.09320 0.09288 2.55404 D3 -0.90785 0.00535 0.00000 0.09405 0.09457 -0.81328 D4 -2.56972 0.00393 0.00000 0.10318 0.10555 -2.46416 D5 -0.51806 0.00388 0.00000 0.08088 0.08147 -0.43660 D6 2.39610 0.00601 0.00000 0.08173 0.08316 2.47926 D7 -0.00977 0.00050 0.00000 0.00010 0.00308 -0.00669 D8 -2.97009 0.00101 0.00000 -0.01942 -0.01623 -2.98632 D9 2.97078 -0.00010 0.00000 0.01275 0.01475 2.98554 D10 0.01046 0.00042 0.00000 -0.00678 -0.00456 0.00591 D11 -0.30633 -0.00274 0.00000 -0.02819 -0.02838 -0.33471 D12 1.87949 -0.00233 0.00000 -0.03934 -0.03950 1.83999 D13 -2.36476 -0.00229 0.00000 -0.03991 -0.04092 -2.40568 D14 -2.45707 -0.00341 0.00000 -0.02785 -0.02730 -2.48437 D15 -0.27125 -0.00300 0.00000 -0.03901 -0.03842 -0.30967 D16 1.76769 -0.00296 0.00000 -0.03958 -0.03984 1.72785 D17 1.88196 -0.00216 0.00000 -0.01303 -0.01269 1.86928 D18 -2.21540 -0.00174 0.00000 -0.02418 -0.02381 -2.23921 D19 -0.17646 -0.00170 0.00000 -0.02475 -0.02522 -0.20169 D20 -0.09618 -0.00037 0.00000 -0.11000 -0.11094 -0.20711 D21 1.86948 -0.00057 0.00000 -0.09070 -0.09211 1.77737 D22 -1.92157 0.00030 0.00000 -0.08014 -0.07991 -2.00148 D23 -1.79801 0.00093 0.00000 -0.05508 -0.05492 -1.85294 D24 0.16765 0.00073 0.00000 -0.03578 -0.03610 0.13155 D25 2.65978 0.00160 0.00000 -0.02523 -0.02390 2.63589 D26 1.54674 -0.00108 0.00000 -0.06691 -0.06774 1.47900 D27 -2.77078 -0.00128 0.00000 -0.04761 -0.04892 -2.81970 D28 -0.27865 -0.00041 0.00000 -0.03705 -0.03671 -0.31536 D29 0.50960 0.00250 0.00000 0.21555 0.21398 0.72357 D30 2.61650 0.00284 0.00000 0.20678 0.20706 2.82356 D31 -1.69655 0.00248 0.00000 0.21037 0.21059 -1.48596 D32 -1.71532 0.00189 0.00000 0.20113 0.19977 -1.51555 D33 0.39158 0.00223 0.00000 0.19235 0.19285 0.58443 D34 2.36171 0.00187 0.00000 0.19594 0.19638 2.55810 D35 2.58611 0.00231 0.00000 0.20663 0.20543 2.79155 D36 -1.59017 0.00265 0.00000 0.19786 0.19851 -1.39165 D37 0.37997 0.00229 0.00000 0.20145 0.20204 0.58201 D38 -0.57832 -0.00328 0.00000 -0.16974 -0.16615 -0.74447 D39 2.38225 -0.00391 0.00000 -0.15103 -0.14767 2.23458 D40 -2.55366 -0.00257 0.00000 -0.13382 -0.13168 -2.68534 D41 0.40691 -0.00320 0.00000 -0.11511 -0.11319 0.29372 D42 1.33079 -0.00479 0.00000 -0.18035 -0.18035 1.15043 D43 -1.99183 -0.00541 0.00000 -0.16163 -0.16187 -2.15369 Item Value Threshold Converged? Maximum Force 0.013828 0.000450 NO RMS Force 0.002534 0.000300 NO Maximum Displacement 0.426388 0.001800 NO RMS Displacement 0.103957 0.001200 NO Predicted change in Energy=-1.467914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673798 1.084567 -0.194067 2 6 0 1.607189 0.167081 0.215266 3 6 0 0.431418 -1.920755 -0.100158 4 6 0 -0.937745 -1.794066 -0.183825 5 6 0 -1.533987 -0.006952 0.349046 6 6 0 -0.720198 1.015479 -0.134962 7 1 0 1.065100 1.943881 -0.766956 8 1 0 2.520681 0.105751 -0.365510 9 1 0 1.112296 -1.947673 -0.931493 10 1 0 -1.457622 -1.829706 -1.137509 11 1 0 -2.530326 -0.029212 -0.107875 12 1 0 -1.246321 1.821213 -0.670659 13 1 0 -1.552241 -0.283365 1.398209 14 1 0 -1.508170 -2.256819 0.628849 15 1 0 0.869545 -2.180602 0.855662 16 1 0 1.640895 -0.370655 1.144091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371333 0.000000 3 C 3.016542 2.416814 0.000000 4 C 3.299046 3.237601 1.377555 0.000000 5 C 2.522043 3.148836 2.779792 1.957864 0.000000 6 C 1.396958 2.501834 3.154188 2.818378 1.393514 7 H 1.104418 2.101342 3.972604 4.280616 3.436053 8 H 2.097248 1.084218 2.922697 3.950067 4.118692 9 H 3.151279 2.456046 1.074912 2.187527 3.522640 10 H 3.731758 3.900028 2.157048 1.086764 2.353319 11 H 3.393279 4.154754 3.514245 2.378401 1.096341 12 H 2.111077 3.415193 4.140363 3.660938 2.112992 13 H 3.059711 3.403565 2.976752 2.272147 1.085117 14 H 4.074683 3.968854 2.099141 1.095428 2.267346 15 H 3.435343 2.542802 1.083083 2.120434 3.279997 16 H 2.200821 1.073783 2.326758 3.230920 3.293061 6 7 8 9 10 6 C 0.000000 7 H 2.109179 0.000000 8 H 3.374027 2.378780 0.000000 9 H 3.573901 3.895317 2.553514 0.000000 10 H 3.105474 4.554271 4.490976 2.580859 0.000000 11 H 2.090137 4.153862 5.059373 4.198516 2.335084 12 H 1.101356 2.316676 4.150450 4.453719 3.686706 13 H 2.174834 4.061901 4.455424 3.911162 2.971529 14 H 3.451412 5.120144 4.775157 3.065466 1.817966 15 H 3.704532 4.436495 3.073259 1.818545 3.084082 16 H 3.021937 3.056258 1.811044 2.659784 4.115256 11 12 13 14 15 11 H 0.000000 12 H 2.321522 0.000000 13 H 1.813707 2.966994 0.000000 14 H 2.559258 4.288080 2.118579 0.000000 15 H 4.137150 4.777141 3.123926 2.389724 0.000000 16 H 4.368419 4.053840 3.204421 3.706711 1.988488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578714 0.122255 -0.142094 2 6 0 1.310441 -1.161698 0.257966 3 6 0 -1.070014 -1.321202 -0.128014 4 6 0 -1.711259 -0.106200 -0.229180 5 6 0 -0.558931 1.370878 0.339688 6 6 0 0.755940 1.250627 -0.105884 7 1 0 2.528473 0.266238 -0.687040 8 1 0 1.776444 -1.958868 -0.310270 9 1 0 -0.695208 -1.904606 -0.949353 10 1 0 -1.997589 0.310374 -1.191228 11 1 0 -1.109598 2.192818 -0.132694 12 1 0 1.157477 2.132780 -0.628913 13 1 0 -0.831019 1.233492 1.381116 14 1 0 -2.434534 0.116604 0.562777 15 1 0 -1.075614 -1.831233 0.827446 16 1 0 0.851816 -1.485549 1.173277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4403079 3.4500201 2.1203600 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4893469206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.000944 0.003478 -0.009485 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.139635224199 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004819733 0.002005581 0.001620161 2 6 -0.006111456 -0.005613150 -0.000626725 3 6 0.005682271 0.006602652 0.001847527 4 6 -0.000482622 -0.000406635 0.000937654 5 6 -0.002306152 0.001935374 0.001540859 6 6 -0.003960902 0.001463096 0.001486142 7 1 -0.000907279 -0.003604820 -0.004713335 8 1 0.003571940 0.000477434 0.005346028 9 1 -0.002599094 0.001750042 -0.002150584 10 1 0.002287382 0.002874411 -0.000678357 11 1 -0.002141019 -0.000307584 0.005075455 12 1 0.001229253 -0.003625442 -0.004886740 13 1 0.006898559 -0.003302918 -0.001185001 14 1 -0.002864923 0.001460186 -0.001673721 15 1 0.002484900 -0.001342673 -0.001461406 16 1 -0.005600593 -0.000365555 -0.000477959 ------------------------------------------------------------------- Cartesian Forces: Max 0.006898559 RMS 0.003230828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008822759 RMS 0.002012454 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08557 -0.00208 0.00245 0.00428 0.00882 Eigenvalues --- 0.01491 0.01640 0.01770 0.02059 0.02140 Eigenvalues --- 0.02246 0.02726 0.02753 0.02852 0.02966 Eigenvalues --- 0.03604 0.04452 0.04661 0.05317 0.05967 Eigenvalues --- 0.06776 0.07276 0.07903 0.08501 0.09271 Eigenvalues --- 0.10168 0.10332 0.10983 0.24163 0.24268 Eigenvalues --- 0.24354 0.24422 0.24532 0.24741 0.25204 Eigenvalues --- 0.25892 0.26183 0.26820 0.41081 0.45998 Eigenvalues --- 0.48529 0.52015 Eigenvectors required to have negative eigenvalues: R10 R4 D6 D3 D43 1 -0.60782 -0.59403 -0.19370 -0.16878 0.16380 D25 D42 D27 A24 A8 1 -0.13810 0.12576 0.11017 0.10812 0.09827 RFO step: Lambda0=6.477221192D-05 Lambda=-1.59769425D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12728470 RMS(Int)= 0.04298416 Iteration 2 RMS(Cart)= 0.04781439 RMS(Int)= 0.00470377 Iteration 3 RMS(Cart)= 0.00151251 RMS(Int)= 0.00453660 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00453660 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00453660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59144 -0.00183 0.00000 -0.01237 -0.01292 2.57852 R2 2.63987 0.00155 0.00000 0.02204 0.01999 2.65986 R3 2.08705 -0.00068 0.00000 -0.00731 -0.00731 2.07973 R4 4.56712 -0.00882 0.00000 -0.11998 -0.11586 4.45126 R5 2.04888 0.00012 0.00000 0.00733 0.00733 2.05621 R6 2.02916 -0.00041 0.00000 0.01117 0.01117 2.04033 R7 2.60320 -0.00022 0.00000 0.01540 0.01737 2.62057 R8 2.03129 -0.00003 0.00000 0.00796 0.00796 2.03925 R9 2.04673 0.00004 0.00000 0.00729 0.00729 2.05402 R10 3.69983 -0.00333 0.00000 -0.08488 -0.08802 3.61180 R11 2.05369 -0.00059 0.00000 -0.00203 -0.00203 2.05165 R12 2.07006 -0.00037 0.00000 0.00014 0.00014 2.07020 R13 2.63336 -0.00101 0.00000 -0.02348 -0.02550 2.60785 R14 2.07178 -0.00016 0.00000 -0.00117 -0.00117 2.07061 R15 2.05057 -0.00042 0.00000 0.00060 0.00060 2.05118 R16 2.08126 -0.00086 0.00000 -0.01057 -0.01057 2.07069 A1 2.25684 -0.00070 0.00000 -0.03550 -0.04482 2.21202 A2 2.02000 0.00026 0.00000 0.02237 0.02662 2.04662 A3 1.99762 0.00035 0.00000 0.01429 0.01884 2.01646 A4 1.78021 0.00008 0.00000 -0.02399 -0.03275 1.74746 A5 2.03915 0.00038 0.00000 0.00677 0.00759 2.04674 A6 2.23269 -0.00034 0.00000 0.00534 0.00494 2.23763 A7 1.86619 -0.00033 0.00000 -0.00670 -0.00187 1.86432 A8 1.26143 0.00034 0.00000 0.06976 0.07213 1.33356 A9 1.99169 -0.00010 0.00000 -0.02043 -0.02100 1.97069 A10 1.99546 -0.00025 0.00000 -0.06056 -0.06890 1.92655 A11 1.38413 -0.00006 0.00000 0.02037 0.02483 1.40896 A12 1.46589 0.00038 0.00000 0.12074 0.12330 1.58919 A13 2.19555 0.00029 0.00000 -0.01258 -0.01275 2.18280 A14 2.06885 -0.00050 0.00000 -0.02512 -0.02380 2.04505 A15 2.00455 0.00022 0.00000 0.02575 0.02222 2.02677 A16 1.94991 0.00091 0.00000 0.00471 -0.01219 1.93772 A17 2.12438 0.00063 0.00000 0.00317 0.00694 2.13132 A18 2.01934 0.00028 0.00000 0.00025 0.00017 2.01951 A19 1.69420 -0.00111 0.00000 0.01754 0.02369 1.71789 A20 1.59590 -0.00141 0.00000 -0.03570 -0.02842 1.56748 A21 1.96934 -0.00007 0.00000 0.00243 0.00123 1.97057 A22 1.97941 -0.00248 0.00000 -0.10495 -0.12073 1.85869 A23 1.71610 0.00025 0.00000 0.01883 0.03041 1.74651 A24 1.60656 -0.00062 0.00000 0.02265 0.02392 1.63049 A25 1.98325 0.00098 0.00000 0.02677 0.02746 2.01071 A26 2.13240 0.00109 0.00000 0.02135 0.02327 2.15567 A27 1.96330 -0.00015 0.00000 -0.00273 -0.00485 1.95845 A28 2.25716 -0.00081 0.00000 -0.06479 -0.07662 2.18054 A29 2.00417 0.00016 0.00000 0.02147 0.02624 2.03040 A30 2.01168 0.00054 0.00000 0.04209 0.04848 2.06016 D1 0.52648 0.00299 0.00000 0.20315 0.19844 0.72492 D2 2.55404 0.00283 0.00000 0.18222 0.17806 2.73211 D3 -0.81328 0.00251 0.00000 0.13249 0.13144 -0.68184 D4 -2.46416 0.00369 0.00000 0.19130 0.19066 -2.27350 D5 -0.43660 0.00352 0.00000 0.17037 0.17028 -0.26631 D6 2.47926 0.00321 0.00000 0.12064 0.12366 2.60292 D7 -0.00669 -0.00014 0.00000 -0.04436 -0.04128 -0.04796 D8 -2.98632 0.00067 0.00000 -0.03972 -0.03291 -3.01923 D9 2.98554 -0.00083 0.00000 -0.03199 -0.03294 2.95260 D10 0.00591 -0.00002 0.00000 -0.02735 -0.02457 -0.01867 D11 -0.33471 -0.00261 0.00000 -0.06067 -0.06309 -0.39780 D12 1.83999 -0.00234 0.00000 -0.07098 -0.07220 1.76778 D13 -2.40568 -0.00220 0.00000 -0.08049 -0.07972 -2.48540 D14 -2.48437 -0.00293 0.00000 -0.05329 -0.05488 -2.53925 D15 -0.30967 -0.00266 0.00000 -0.06360 -0.06399 -0.37366 D16 1.72785 -0.00252 0.00000 -0.07311 -0.07151 1.65634 D17 1.86928 -0.00297 0.00000 -0.04727 -0.04875 1.82053 D18 -2.23921 -0.00270 0.00000 -0.05758 -0.05786 -2.29707 D19 -0.20169 -0.00256 0.00000 -0.06709 -0.06538 -0.26707 D20 -0.20711 -0.00043 0.00000 -0.16841 -0.16543 -0.37255 D21 1.77737 -0.00074 0.00000 -0.13811 -0.13837 1.63900 D22 -2.00148 0.00062 0.00000 -0.12757 -0.12397 -2.12545 D23 -1.85294 -0.00031 0.00000 -0.14333 -0.14122 -1.99415 D24 0.13155 -0.00061 0.00000 -0.11303 -0.11416 0.01739 D25 2.63589 0.00075 0.00000 -0.10249 -0.09975 2.53613 D26 1.47900 -0.00036 0.00000 -0.06674 -0.06633 1.41268 D27 -2.81970 -0.00067 0.00000 -0.03644 -0.03926 -2.85896 D28 -0.31536 0.00069 0.00000 -0.02590 -0.02486 -0.34022 D29 0.72357 0.00244 0.00000 0.33793 0.33811 1.06168 D30 2.82356 0.00269 0.00000 0.33591 0.33675 -3.12288 D31 -1.48596 0.00245 0.00000 0.33899 0.34019 -1.14577 D32 -1.51555 0.00194 0.00000 0.32136 0.32140 -1.19415 D33 0.58443 0.00219 0.00000 0.31934 0.32004 0.90447 D34 2.55810 0.00195 0.00000 0.32242 0.32348 2.88158 D35 2.79155 0.00231 0.00000 0.32269 0.32284 3.11438 D36 -1.39165 0.00256 0.00000 0.32067 0.32147 -1.07018 D37 0.58201 0.00232 0.00000 0.32375 0.32492 0.90693 D38 -0.74447 -0.00231 0.00000 -0.23881 -0.22710 -0.97157 D39 2.23458 -0.00315 0.00000 -0.24509 -0.23754 1.99704 D40 -2.68534 -0.00167 0.00000 -0.21268 -0.20487 -2.89021 D41 0.29372 -0.00251 0.00000 -0.21895 -0.21531 0.07841 D42 1.15043 -0.00444 0.00000 -0.27873 -0.27710 0.87334 D43 -2.15369 -0.00528 0.00000 -0.28501 -0.28754 -2.44123 Item Value Threshold Converged? Maximum Force 0.008823 0.000450 NO RMS Force 0.002012 0.000300 NO Maximum Displacement 0.677863 0.001800 NO RMS Displacement 0.166908 0.001200 NO Predicted change in Energy=-1.795351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640323 1.027817 -0.290618 2 6 0 1.535660 0.170667 0.279922 3 6 0 0.445534 -1.881971 -0.103101 4 6 0 -0.914444 -1.680178 -0.284234 5 6 0 -1.467220 -0.014403 0.472496 6 6 0 -0.762412 0.969958 -0.189869 7 1 0 1.034609 1.767433 -1.003859 8 1 0 2.518235 0.096217 -0.181554 9 1 0 1.177108 -1.923133 -0.895322 10 1 0 -1.354036 -1.560926 -1.269758 11 1 0 -2.539702 -0.049830 0.250834 12 1 0 -1.324000 1.674591 -0.813408 13 1 0 -1.247523 -0.328524 1.487993 14 1 0 -1.570796 -2.211016 0.414009 15 1 0 0.767149 -2.256415 0.865298 16 1 0 1.495828 -0.282119 1.259280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364496 0.000000 3 C 2.922323 2.355505 0.000000 4 C 3.122591 3.122004 1.386748 0.000000 5 C 2.471903 3.014735 2.734548 1.911284 0.000000 6 C 1.407538 2.478044 3.098412 2.656170 1.380017 7 H 1.100548 2.109220 3.804803 4.025257 3.407889 8 H 2.099125 1.088098 2.866264 3.866446 4.040281 9 H 3.059724 2.427706 1.079124 2.192498 3.536474 10 H 3.411418 3.708135 2.168550 1.085689 2.332379 11 H 3.401037 4.081427 3.520461 2.363429 1.095722 12 H 2.133118 3.410985 4.035458 3.420853 2.127619 13 H 2.926958 3.074856 2.794856 2.253597 1.085437 14 H 3.984418 3.916690 2.107429 1.095504 2.199831 15 H 3.484021 2.612279 1.086941 2.116890 3.189563 16 H 2.202273 1.079696 2.349197 3.185344 3.077394 6 7 8 9 10 6 C 0.000000 7 H 2.127870 0.000000 8 H 3.395016 2.381238 0.000000 9 H 3.553784 3.694911 2.527026 0.000000 10 H 2.814526 4.105399 4.350263 2.584199 0.000000 11 H 2.095936 4.201476 5.078486 4.317131 2.449779 12 H 1.095761 2.368107 4.201580 4.382450 3.267679 13 H 2.176375 3.976241 4.141102 3.755237 3.022474 14 H 3.337177 4.962514 4.732673 3.057483 1.817877 15 H 3.723226 4.444844 3.114013 1.838186 3.088947 16 H 2.960975 3.087910 1.806781 2.727053 4.019092 11 12 13 14 15 11 H 0.000000 12 H 2.363085 0.000000 13 H 1.810513 3.052011 0.000000 14 H 2.374054 4.082328 2.191283 0.000000 15 H 4.022666 4.758546 2.857169 2.381534 0.000000 16 H 4.166104 4.009512 2.753260 3.720122 2.141037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510678 0.164056 -0.223474 2 6 0 1.304605 -1.065511 0.331097 3 6 0 -0.986466 -1.351363 -0.135469 4 6 0 -1.597033 -0.121443 -0.329315 5 6 0 -0.580023 1.283170 0.474278 6 6 0 0.653302 1.277559 -0.144855 7 1 0 2.367209 0.272094 -0.906034 8 1 0 1.825030 -1.908739 -0.118439 9 1 0 -0.571433 -1.967683 -0.918033 10 1 0 -1.717399 0.313990 -1.316548 11 1 0 -1.217763 2.141776 0.236184 12 1 0 0.928473 2.146779 -0.752661 13 1 0 -0.746437 0.915335 1.481839 14 1 0 -2.433050 0.105080 0.341424 15 1 0 -1.141924 -1.836917 0.824484 16 1 0 0.876905 -1.300515 1.294211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4675510 3.6633433 2.2876486 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8957746201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.003759 0.003061 -0.018461 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.125071347415 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.007643881 0.007139743 -0.002255878 2 6 0.002949444 -0.012983231 0.002488821 3 6 0.003898675 0.005716282 0.001031930 4 6 -0.001091429 -0.002389955 0.003207948 5 6 -0.009457381 -0.008080392 0.003848111 6 6 0.011929198 0.012334643 -0.004614020 7 1 -0.001006734 -0.002732723 -0.002121362 8 1 0.000624725 -0.000899300 0.004415158 9 1 -0.003191084 0.001998083 0.000719581 10 1 0.003047319 0.000297071 -0.001437288 11 1 -0.001192352 -0.000366622 0.004452966 12 1 0.000765194 -0.002192161 -0.001846313 13 1 0.004357612 0.001235735 0.000488358 14 1 -0.002512244 -0.001422010 -0.002230180 15 1 0.004119868 0.000618189 -0.003870753 16 1 -0.005596931 0.001726649 -0.002277078 ------------------------------------------------------------------- Cartesian Forces: Max 0.012983231 RMS 0.004666484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013158735 RMS 0.002433179 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08508 0.00003 0.00271 0.00389 0.00944 Eigenvalues --- 0.01480 0.01635 0.01755 0.02003 0.02175 Eigenvalues --- 0.02268 0.02702 0.02761 0.02882 0.02962 Eigenvalues --- 0.03660 0.04507 0.04702 0.05287 0.05925 Eigenvalues --- 0.06733 0.07011 0.07830 0.08306 0.08995 Eigenvalues --- 0.10143 0.10233 0.10612 0.24162 0.24263 Eigenvalues --- 0.24351 0.24408 0.24511 0.24687 0.25220 Eigenvalues --- 0.25902 0.26166 0.26765 0.40926 0.45248 Eigenvalues --- 0.47980 0.51954 Eigenvectors required to have negative eigenvalues: R10 R4 D6 D3 D43 1 0.60884 0.59344 0.19287 0.17076 -0.16162 D25 D42 D27 D23 A24 1 0.14031 -0.12461 -0.10871 0.10634 -0.10386 RFO step: Lambda0=1.034842371D-04 Lambda=-1.29886235D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.07215964 RMS(Int)= 0.00436392 Iteration 2 RMS(Cart)= 0.00614943 RMS(Int)= 0.00090514 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00090512 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57852 0.00667 0.00000 0.01651 0.01579 2.59432 R2 2.65986 -0.00620 0.00000 -0.01566 -0.01602 2.64384 R3 2.07973 -0.00082 0.00000 -0.00617 -0.00617 2.07357 R4 4.45126 -0.00838 0.00000 -0.23300 -0.23220 4.21906 R5 2.05621 -0.00125 0.00000 -0.00780 -0.00780 2.04841 R6 2.04033 -0.00258 0.00000 -0.00362 -0.00362 2.03671 R7 2.62057 -0.00012 0.00000 -0.00187 -0.00126 2.61932 R8 2.03925 -0.00277 0.00000 -0.00519 -0.00519 2.03406 R9 2.05402 -0.00244 0.00000 -0.00649 -0.00649 2.04753 R10 3.61180 0.00306 0.00000 0.12291 0.12213 3.73394 R11 2.05165 0.00010 0.00000 -0.00116 -0.00116 2.05050 R12 2.07020 0.00077 0.00000 -0.00298 -0.00298 2.06723 R13 2.60785 0.01316 0.00000 0.02113 0.02140 2.62925 R14 2.07061 0.00028 0.00000 -0.01026 -0.01026 2.06035 R15 2.05118 0.00098 0.00000 -0.00026 -0.00026 2.05092 R16 2.07069 -0.00075 0.00000 -0.00778 -0.00778 2.06291 A1 2.21202 -0.00133 0.00000 -0.03282 -0.03438 2.17764 A2 2.04662 0.00089 0.00000 0.01198 0.01252 2.05913 A3 2.01646 0.00034 0.00000 0.02131 0.02223 2.03869 A4 1.74746 0.00135 0.00000 0.01615 0.01375 1.76121 A5 2.04674 0.00031 0.00000 0.01450 0.01509 2.06183 A6 2.23763 -0.00071 0.00000 -0.01900 -0.01975 2.21788 A7 1.86432 -0.00136 0.00000 -0.04336 -0.04287 1.82145 A8 1.33356 -0.00047 0.00000 0.02916 0.03130 1.36485 A9 1.97069 0.00043 0.00000 0.00155 0.00185 1.97254 A10 1.92655 0.00280 0.00000 0.03049 0.02970 1.95625 A11 1.40896 -0.00177 0.00000 -0.01598 -0.01562 1.39334 A12 1.58919 -0.00188 0.00000 -0.01925 -0.01931 1.56988 A13 2.18280 0.00065 0.00000 0.00441 0.00449 2.18729 A14 2.04505 0.00056 0.00000 0.01277 0.01292 2.05797 A15 2.02677 -0.00110 0.00000 -0.01759 -0.01780 2.00897 A16 1.93772 -0.00212 0.00000 -0.04788 -0.05049 1.88723 A17 2.13132 -0.00082 0.00000 -0.00236 -0.00183 2.12949 A18 2.01951 0.00056 0.00000 0.01072 0.01093 2.03044 A19 1.71789 0.00186 0.00000 0.01099 0.01152 1.72941 A20 1.56748 0.00122 0.00000 0.02806 0.02936 1.59685 A21 1.97057 -0.00011 0.00000 0.00071 0.00020 1.97077 A22 1.85869 -0.00150 0.00000 -0.05109 -0.05135 1.80733 A23 1.74651 0.00089 0.00000 0.01135 0.01349 1.76000 A24 1.63049 0.00140 0.00000 -0.00033 -0.00257 1.62792 A25 2.01071 0.00138 0.00000 0.03068 0.03028 2.04099 A26 2.15567 -0.00166 0.00000 -0.01229 -0.01275 2.14292 A27 1.95845 -0.00012 0.00000 0.00694 0.00684 1.96529 A28 2.18054 -0.00137 0.00000 -0.04265 -0.04328 2.13726 A29 2.03040 0.00048 0.00000 0.02789 0.02784 2.05824 A30 2.06016 0.00079 0.00000 0.01446 0.01513 2.07528 D1 0.72492 0.00145 0.00000 0.10181 0.10203 0.82695 D2 2.73211 0.00082 0.00000 0.06634 0.06574 2.79785 D3 -0.68184 0.00104 0.00000 0.05323 0.05363 -0.62821 D4 -2.27350 0.00234 0.00000 0.09555 0.09668 -2.17682 D5 -0.26631 0.00172 0.00000 0.06008 0.06039 -0.20592 D6 2.60292 0.00194 0.00000 0.04697 0.04828 2.65120 D7 -0.04796 0.00026 0.00000 -0.00700 -0.00483 -0.05280 D8 -3.01923 0.00088 0.00000 -0.00694 -0.00455 -3.02378 D9 2.95260 -0.00057 0.00000 -0.00140 -0.00016 2.95243 D10 -0.01867 0.00005 0.00000 -0.00135 0.00012 -0.01855 D11 -0.39780 -0.00206 0.00000 -0.08659 -0.08710 -0.48490 D12 1.76778 -0.00182 0.00000 -0.08563 -0.08612 1.68166 D13 -2.48540 -0.00249 0.00000 -0.09918 -0.09948 -2.58488 D14 -2.53925 -0.00249 0.00000 -0.09288 -0.09292 -2.63216 D15 -0.37366 -0.00225 0.00000 -0.09192 -0.09194 -0.46560 D16 1.65634 -0.00293 0.00000 -0.10548 -0.10530 1.55104 D17 1.82053 -0.00304 0.00000 -0.10767 -0.10735 1.71318 D18 -2.29707 -0.00279 0.00000 -0.10671 -0.10637 -2.40344 D19 -0.26707 -0.00347 0.00000 -0.12027 -0.11973 -0.38680 D20 -0.37255 0.00005 0.00000 0.01977 0.01977 -0.35278 D21 1.63900 0.00016 0.00000 -0.00864 -0.00870 1.63030 D22 -2.12545 -0.00050 0.00000 0.00753 0.00799 -2.11745 D23 -1.99415 0.00005 0.00000 0.01655 0.01651 -1.97765 D24 0.01739 0.00016 0.00000 -0.01186 -0.01196 0.00543 D25 2.53613 -0.00050 0.00000 0.00431 0.00474 2.54087 D26 1.41268 -0.00029 0.00000 0.02092 0.02084 1.43351 D27 -2.85896 -0.00018 0.00000 -0.00749 -0.00763 -2.86659 D28 -0.34022 -0.00084 0.00000 0.00868 0.00906 -0.33116 D29 1.06168 0.00006 0.00000 0.04409 0.04484 1.10652 D30 -3.12288 0.00143 0.00000 0.06387 0.06464 -3.05824 D31 -1.14577 0.00173 0.00000 0.07252 0.07302 -1.07275 D32 -1.19415 0.00097 0.00000 0.06430 0.06464 -1.12951 D33 0.90447 0.00233 0.00000 0.08408 0.08444 0.98891 D34 2.88158 0.00263 0.00000 0.09274 0.09283 2.97441 D35 3.11438 0.00078 0.00000 0.05844 0.05846 -3.11034 D36 -1.07018 0.00214 0.00000 0.07822 0.07826 -0.99192 D37 0.90693 0.00244 0.00000 0.08688 0.08664 0.99357 D38 -0.97157 -0.00048 0.00000 -0.04764 -0.04540 -1.01697 D39 1.99704 -0.00114 0.00000 -0.04663 -0.04463 1.95241 D40 -2.89021 -0.00131 0.00000 -0.04518 -0.04396 -2.93416 D41 0.07841 -0.00197 0.00000 -0.04417 -0.04319 0.03522 D42 0.87334 -0.00064 0.00000 -0.09353 -0.09249 0.78084 D43 -2.44123 -0.00130 0.00000 -0.09252 -0.09172 -2.53296 Item Value Threshold Converged? Maximum Force 0.013159 0.000450 NO RMS Force 0.002433 0.000300 NO Maximum Displacement 0.280500 0.001800 NO RMS Displacement 0.075490 0.001200 NO Predicted change in Energy=-7.429334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623023 0.995745 -0.330124 2 6 0 1.466908 0.121787 0.309236 3 6 0 0.467940 -1.826432 -0.127974 4 6 0 -0.898367 -1.681957 -0.311158 5 6 0 -1.453404 0.022352 0.520407 6 6 0 -0.771597 0.983385 -0.219450 7 1 0 1.054242 1.674868 -1.076366 8 1 0 2.471024 0.002687 -0.081357 9 1 0 1.205921 -1.811283 -0.911392 10 1 0 -1.335339 -1.543124 -1.294609 11 1 0 -2.534509 -0.027522 0.388268 12 1 0 -1.341547 1.656241 -0.862962 13 1 0 -1.139649 -0.287496 1.512087 14 1 0 -1.541673 -2.253883 0.363927 15 1 0 0.813946 -2.215913 0.822061 16 1 0 1.347394 -0.291288 1.297516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372853 0.000000 3 C 2.833655 2.232633 0.000000 4 C 3.079785 3.038570 1.386082 0.000000 5 C 2.445904 2.929625 2.744078 1.975914 0.000000 6 C 1.399060 2.456169 3.072441 2.669931 1.391342 7 H 1.097285 2.121849 3.674547 3.958093 3.401291 8 H 2.112619 1.083973 2.712968 3.774074 3.970346 9 H 2.925244 2.301045 1.076378 2.192039 3.533310 10 H 3.348324 3.632745 2.166360 1.085078 2.399778 11 H 3.396052 4.004981 3.537977 2.429673 1.090291 12 H 2.140025 3.408227 3.992926 3.412398 2.143784 13 H 2.854376 2.899742 2.764501 2.308022 1.085301 14 H 3.965816 3.833843 2.112634 1.093929 2.283314 15 H 3.417416 2.480764 1.083505 2.121630 3.200267 16 H 2.197812 1.077781 2.272032 3.092772 2.923481 6 7 8 9 10 6 C 0.000000 7 H 2.132169 0.000000 8 H 3.390491 2.406970 0.000000 9 H 3.492783 3.493347 2.362188 0.000000 10 H 2.803038 4.014125 4.283680 2.583945 0.000000 11 H 2.121111 4.233488 5.027606 4.343010 2.562641 12 H 1.091643 2.405347 4.228575 4.302983 3.228358 13 H 2.179179 3.919709 3.957301 3.700930 3.080980 14 H 3.378350 4.924256 4.625162 3.061308 1.816175 15 H 3.719436 4.335890 2.912775 1.822698 3.090690 16 H 2.901051 3.096291 1.802846 2.685083 3.934877 11 12 13 14 15 11 H 0.000000 12 H 2.413253 0.000000 13 H 1.810025 3.075668 0.000000 14 H 2.437826 4.102971 2.312266 0.000000 15 H 4.023603 4.741205 2.830453 2.400056 0.000000 16 H 3.995682 3.961178 2.496285 3.615255 2.052999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484468 0.033002 -0.257489 2 6 0 1.135768 -1.135460 0.373249 3 6 0 -1.032008 -1.264809 -0.145078 4 6 0 -1.593443 -0.014814 -0.353708 5 6 0 -0.438347 1.331149 0.517137 6 6 0 0.762615 1.228811 -0.177880 7 1 0 2.315859 0.003509 -0.972997 8 1 0 1.556916 -2.062450 0.001335 9 1 0 -0.615469 -1.895696 -0.911281 10 1 0 -1.658597 0.428803 -1.341813 11 1 0 -1.024459 2.236944 0.359840 12 1 0 1.077177 2.059166 -0.812897 13 1 0 -0.583238 0.906949 1.505540 14 1 0 -2.437385 0.251582 0.289313 15 1 0 -1.227564 -1.757352 0.799985 16 1 0 0.682446 -1.238720 1.345591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4467839 3.7898740 2.3720816 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5579848306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999168 0.003583 0.001064 0.040611 Ang= 4.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.119171914175 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002110125 0.007800288 -0.001811634 2 6 -0.000510210 -0.013209642 -0.000325126 3 6 0.008483529 0.007968704 0.001754031 4 6 -0.004949308 0.002883751 0.006160632 5 6 -0.003497294 -0.007694754 -0.003901179 6 6 0.002306799 0.002075199 0.000919564 7 1 -0.000607781 -0.001762469 -0.001188579 8 1 0.001680359 -0.000007440 0.003034916 9 1 -0.003033490 -0.001983370 -0.003345828 10 1 0.002309354 0.001653981 0.000036045 11 1 -0.000166462 -0.000561427 0.002598788 12 1 0.000190539 -0.001460204 -0.001179831 13 1 0.002878094 0.000559681 -0.000944831 14 1 -0.002299134 0.001871980 -0.001635962 15 1 0.002680788 -0.002602143 -0.001736271 16 1 -0.003355659 0.004467865 0.001565265 ------------------------------------------------------------------- Cartesian Forces: Max 0.013209642 RMS 0.003767918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006749732 RMS 0.001662910 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08369 -0.00159 0.00135 0.00385 0.01058 Eigenvalues --- 0.01476 0.01633 0.01768 0.01974 0.02182 Eigenvalues --- 0.02377 0.02700 0.02762 0.02936 0.03197 Eigenvalues --- 0.03907 0.04637 0.05113 0.05282 0.05925 Eigenvalues --- 0.06753 0.06957 0.08234 0.08314 0.08992 Eigenvalues --- 0.10119 0.10231 0.10519 0.24163 0.24262 Eigenvalues --- 0.24353 0.24402 0.24507 0.24658 0.25221 Eigenvalues --- 0.25936 0.26172 0.26752 0.40802 0.44978 Eigenvalues --- 0.47838 0.52038 Eigenvectors required to have negative eigenvalues: R4 R10 D6 D3 D43 1 0.65157 0.57514 0.18098 0.15480 -0.14143 D25 D27 A8 D42 A24 1 0.13743 -0.10670 -0.10611 -0.10230 -0.10101 RFO step: Lambda0=9.124481621D-04 Lambda=-9.83370994D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.11200121 RMS(Int)= 0.01555223 Iteration 2 RMS(Cart)= 0.01762396 RMS(Int)= 0.00271944 Iteration 3 RMS(Cart)= 0.00021709 RMS(Int)= 0.00271231 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00271231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59432 0.00565 0.00000 -0.00204 -0.00247 2.59184 R2 2.64384 -0.00112 0.00000 0.01840 0.01879 2.66263 R3 2.07357 -0.00052 0.00000 -0.00920 -0.00920 2.06436 R4 4.21906 -0.00442 0.00000 -0.02772 -0.02748 4.19159 R5 2.04841 0.00046 0.00000 0.00629 0.00629 2.05470 R6 2.03671 0.00010 0.00000 0.01754 0.01754 2.05425 R7 2.61932 0.00407 0.00000 0.01824 0.01798 2.63729 R8 2.03406 0.00033 0.00000 0.01495 0.01495 2.04901 R9 2.04753 0.00027 0.00000 0.00715 0.00715 2.05468 R10 3.73394 -0.00675 0.00000 0.03678 0.03615 3.77009 R11 2.05050 -0.00075 0.00000 0.00064 0.00064 2.05114 R12 2.06723 -0.00064 0.00000 -0.01203 -0.01203 2.05520 R13 2.62925 0.00183 0.00000 -0.02367 -0.02285 2.60641 R14 2.06035 -0.00012 0.00000 -0.00729 -0.00729 2.05306 R15 2.05092 -0.00019 0.00000 0.00302 0.00302 2.05394 R16 2.06291 -0.00030 0.00000 -0.00467 -0.00467 2.05824 A1 2.17764 -0.00090 0.00000 -0.04525 -0.05218 2.12546 A2 2.05913 0.00054 0.00000 0.02376 0.02656 2.08570 A3 2.03869 0.00024 0.00000 0.01844 0.02199 2.06068 A4 1.76121 -0.00006 0.00000 -0.00580 -0.01344 1.74777 A5 2.06183 0.00023 0.00000 0.01556 0.01756 2.07940 A6 2.21788 -0.00136 0.00000 -0.02394 -0.02666 2.19122 A7 1.82145 -0.00004 0.00000 -0.00151 0.00077 1.82222 A8 1.36485 0.00223 0.00000 0.07617 0.08085 1.44570 A9 1.97254 0.00052 0.00000 -0.01137 -0.01299 1.95955 A10 1.95625 -0.00189 0.00000 -0.09350 -0.09885 1.85740 A11 1.39334 0.00282 0.00000 0.15381 0.15605 1.54939 A12 1.56988 0.00096 0.00000 0.06596 0.06876 1.63864 A13 2.18729 -0.00106 0.00000 -0.04355 -0.04248 2.14481 A14 2.05797 0.00033 0.00000 -0.00425 -0.00245 2.05552 A15 2.00897 0.00028 0.00000 0.01778 0.00713 2.01610 A16 1.88723 0.00273 0.00000 0.07015 0.06412 1.95135 A17 2.12949 -0.00114 0.00000 -0.01877 -0.01787 2.11162 A18 2.03044 0.00127 0.00000 0.04016 0.04160 2.07204 A19 1.72941 -0.00119 0.00000 -0.08944 -0.08603 1.64339 A20 1.59685 -0.00209 0.00000 -0.03141 -0.03181 1.56504 A21 1.97077 0.00007 0.00000 0.00677 0.00388 1.97465 A22 1.80733 -0.00093 0.00000 -0.06030 -0.06014 1.74719 A23 1.76000 0.00062 0.00000 0.04309 0.04503 1.80503 A24 1.62792 0.00014 0.00000 -0.04135 -0.04474 1.58317 A25 2.04099 0.00074 0.00000 0.04303 0.04461 2.08559 A26 2.14292 -0.00070 0.00000 -0.01572 -0.02034 2.12258 A27 1.96529 0.00008 0.00000 0.00605 0.00654 1.97183 A28 2.13726 0.00055 0.00000 -0.04398 -0.04955 2.08771 A29 2.05824 -0.00023 0.00000 0.01041 0.01261 2.07085 A30 2.07528 -0.00044 0.00000 0.03032 0.03346 2.10874 D1 0.82695 0.00071 0.00000 0.15675 0.15698 0.98392 D2 2.79785 0.00072 0.00000 0.15785 0.15649 2.95434 D3 -0.62821 -0.00190 0.00000 0.06777 0.06933 -0.55888 D4 -2.17682 0.00178 0.00000 0.18209 0.18361 -1.99321 D5 -0.20592 0.00178 0.00000 0.18319 0.18312 -0.02280 D6 2.65120 -0.00084 0.00000 0.09311 0.09596 2.74717 D7 -0.05280 -0.00005 0.00000 0.01469 0.01816 -0.03464 D8 -3.02378 0.00084 0.00000 0.03365 0.03651 -2.98726 D9 2.95243 -0.00108 0.00000 -0.00993 -0.00767 2.94477 D10 -0.01855 -0.00019 0.00000 0.00903 0.01069 -0.00786 D11 -0.48490 -0.00148 0.00000 -0.22592 -0.22386 -0.70877 D12 1.68166 -0.00170 0.00000 -0.22175 -0.22535 1.45631 D13 -2.58488 -0.00185 0.00000 -0.23010 -0.22630 -2.81118 D14 -2.63216 -0.00169 0.00000 -0.24003 -0.23778 -2.86995 D15 -0.46560 -0.00191 0.00000 -0.23586 -0.23927 -0.70487 D16 1.55104 -0.00206 0.00000 -0.24421 -0.24022 1.31083 D17 1.71318 -0.00267 0.00000 -0.24318 -0.24128 1.47190 D18 -2.40344 -0.00289 0.00000 -0.23901 -0.24276 -2.64620 D19 -0.38680 -0.00304 0.00000 -0.24736 -0.24371 -0.63051 D20 -0.35278 0.00036 0.00000 0.12687 0.12595 -0.22683 D21 1.63030 0.00031 0.00000 0.05332 0.05143 1.68173 D22 -2.11745 0.00076 0.00000 0.10723 0.10608 -2.01137 D23 -1.97765 -0.00146 0.00000 0.01411 0.01528 -1.96237 D24 0.00543 -0.00151 0.00000 -0.05944 -0.05924 -0.05381 D25 2.54087 -0.00106 0.00000 -0.00553 -0.00459 2.53627 D26 1.43351 0.00054 0.00000 0.14806 0.14776 1.58127 D27 -2.86659 0.00049 0.00000 0.07452 0.07323 -2.79336 D28 -0.33116 0.00094 0.00000 0.12843 0.12789 -0.20327 D29 1.10652 0.00007 0.00000 0.01366 0.01162 1.11814 D30 -3.05824 0.00079 0.00000 0.05552 0.05439 -3.00385 D31 -1.07275 0.00099 0.00000 0.05838 0.05593 -1.01682 D32 -1.12951 0.00076 0.00000 0.05138 0.05189 -1.07762 D33 0.98891 0.00148 0.00000 0.09324 0.09466 1.08357 D34 2.97441 0.00168 0.00000 0.09610 0.09620 3.07060 D35 -3.11034 0.00119 0.00000 0.05908 0.05739 -3.05295 D36 -0.99192 0.00191 0.00000 0.10094 0.10017 -0.89176 D37 0.99357 0.00211 0.00000 0.10380 0.10170 1.09527 D38 -1.01697 0.00041 0.00000 -0.07497 -0.07301 -1.08998 D39 1.95241 -0.00047 0.00000 -0.09606 -0.09395 1.85846 D40 -2.93416 -0.00008 0.00000 -0.10798 -0.10744 -3.04160 D41 0.03522 -0.00096 0.00000 -0.12908 -0.12838 -0.09316 D42 0.78084 -0.00036 0.00000 -0.17625 -0.17522 0.60562 D43 -2.53296 -0.00124 0.00000 -0.19734 -0.19616 -2.72912 Item Value Threshold Converged? Maximum Force 0.006750 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.486406 0.001800 NO RMS Displacement 0.122960 0.001200 NO Predicted change in Energy=-9.009931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608945 0.969382 -0.361009 2 6 0 1.378081 0.122609 0.395653 3 6 0 0.521118 -1.831019 -0.211704 4 6 0 -0.860226 -1.648461 -0.290724 5 6 0 -1.430425 0.067133 0.552967 6 6 0 -0.797624 0.967679 -0.278244 7 1 0 1.076343 1.554731 -1.156166 8 1 0 2.439156 0.032562 0.176038 9 1 0 1.167532 -1.817610 -1.082135 10 1 0 -1.342170 -1.433711 -1.239272 11 1 0 -2.514965 0.003399 0.545854 12 1 0 -1.364021 1.552805 -1.001512 13 1 0 -0.993671 -0.237960 1.500339 14 1 0 -1.499729 -2.193348 0.399879 15 1 0 0.913931 -2.356555 0.655308 16 1 0 1.132039 -0.233472 1.392837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371544 0.000000 3 C 2.805754 2.218091 0.000000 4 C 3.002750 2.935612 1.395594 0.000000 5 C 2.410070 2.813456 2.827760 1.995045 0.000000 6 C 1.409002 2.429397 3.094547 2.616919 1.379251 7 H 1.092415 2.133111 3.558594 3.841839 3.379049 8 H 2.125024 1.087300 2.702248 3.732242 3.888050 9 H 2.932468 2.447987 1.084288 2.183287 3.602110 10 H 3.217617 3.534810 2.164624 1.085418 2.339325 11 H 3.393278 3.897766 3.627228 2.483277 1.086434 12 H 2.154813 3.393619 3.953203 3.317700 2.151287 13 H 2.736909 2.641127 2.786309 2.283687 1.086899 14 H 3.876638 3.693977 2.142228 1.087565 2.266718 15 H 3.491099 2.535569 1.087289 2.131667 3.373536 16 H 2.190083 1.087063 2.345193 2.967438 2.713295 6 7 8 9 10 6 C 0.000000 7 H 2.151076 0.000000 8 H 3.399641 2.439064 0.000000 9 H 3.502273 3.374386 2.573551 0.000000 10 H 2.643253 3.845374 4.295520 2.543752 0.000000 11 H 2.135002 4.266262 4.967991 4.418959 2.574375 12 H 1.089172 2.445260 4.261681 4.216035 2.996045 13 H 2.157628 3.815196 3.689344 3.719579 3.009442 14 H 3.308307 4.806820 4.529856 3.074382 1.813474 15 H 3.853760 4.313464 2.874698 1.836704 3.087243 16 H 2.821147 3.114192 1.805528 2.938748 3.806611 11 12 13 14 15 11 H 0.000000 12 H 2.473797 0.000000 13 H 1.812080 3.098912 0.000000 14 H 2.424399 4.001996 2.300142 0.000000 15 H 4.163975 4.818424 2.973461 2.432619 0.000000 16 H 3.751550 3.892815 2.128431 3.428306 2.258097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395522 -0.397247 -0.299415 2 6 0 0.734553 -1.329838 0.458560 3 6 0 -1.350291 -0.966448 -0.205748 4 6 0 -1.494547 0.417499 -0.313287 5 6 0 0.018966 1.389571 0.549590 6 6 0 1.062391 0.970892 -0.249350 7 1 0 2.093001 -0.728496 -1.072181 8 1 0 0.900870 -2.386199 0.261938 9 1 0 -1.164926 -1.607277 -1.060534 10 1 0 -1.375944 0.919164 -1.268482 11 1 0 -0.296858 2.428547 0.516103 12 1 0 1.515760 1.645635 -0.974246 13 1 0 -0.197997 0.910601 1.500834 14 1 0 -2.190506 0.923624 0.351752 15 1 0 -1.789861 -1.455901 0.659938 16 1 0 0.306894 -1.156265 1.442779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4288011 3.8575321 2.4571647 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0301522131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989412 0.004946 -0.004251 0.144986 Ang= 16.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.115595253354 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005163967 0.004766333 -0.003720534 2 6 0.007917138 -0.012334555 0.002672893 3 6 -0.005978945 0.006467894 0.002403997 4 6 0.002908841 -0.003113905 0.000430407 5 6 -0.005689715 -0.007600252 0.003443231 6 6 0.008919957 0.006665666 -0.004864689 7 1 -0.000395530 -0.000132862 0.000164796 8 1 -0.001751436 -0.002007786 0.000998140 9 1 -0.002774139 0.002921014 0.003399682 10 1 0.001922398 -0.001366794 -0.001168363 11 1 0.000168517 -0.001284364 0.000354938 12 1 -0.000186803 0.000140649 0.000755488 13 1 -0.000195752 0.001566653 0.001813919 14 1 -0.000411050 -0.000593446 -0.000123106 15 1 0.002991535 0.002968641 -0.003323411 16 1 -0.002281049 0.002937113 -0.003237389 ------------------------------------------------------------------- Cartesian Forces: Max 0.012334555 RMS 0.003930196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010719734 RMS 0.002301622 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08322 -0.00107 0.00377 0.00681 0.01016 Eigenvalues --- 0.01476 0.01633 0.01764 0.01933 0.02172 Eigenvalues --- 0.02423 0.02687 0.02754 0.02987 0.03282 Eigenvalues --- 0.04156 0.04656 0.05255 0.05422 0.05920 Eigenvalues --- 0.06703 0.06886 0.08101 0.08615 0.08918 Eigenvalues --- 0.10005 0.10175 0.10310 0.24168 0.24261 Eigenvalues --- 0.24352 0.24390 0.24503 0.24614 0.25260 Eigenvalues --- 0.25979 0.26188 0.26730 0.40676 0.44407 Eigenvalues --- 0.48039 0.52080 Eigenvectors required to have negative eigenvalues: R4 R10 D6 D3 D25 1 -0.65108 -0.58036 -0.17481 -0.14791 -0.13904 D43 A8 D27 D42 A24 1 0.13678 0.11538 0.11238 0.09670 0.09472 RFO step: Lambda0=3.365524461D-04 Lambda=-5.99790014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.08744692 RMS(Int)= 0.00474774 Iteration 2 RMS(Cart)= 0.00547877 RMS(Int)= 0.00180290 Iteration 3 RMS(Cart)= 0.00001790 RMS(Int)= 0.00180283 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00180283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59184 0.00621 0.00000 0.00353 0.00191 2.59376 R2 2.66263 -0.00192 0.00000 0.01121 0.00975 2.67238 R3 2.06436 -0.00036 0.00000 -0.00455 -0.00455 2.05982 R4 4.19159 -0.00745 0.00000 -0.19375 -0.19291 3.99868 R5 2.05470 -0.00174 0.00000 -0.01008 -0.01008 2.04462 R6 2.05425 -0.00342 0.00000 -0.00193 -0.00193 2.05232 R7 2.63729 -0.00608 0.00000 -0.02470 -0.02318 2.61411 R8 2.04901 -0.00435 0.00000 -0.00325 -0.00325 2.04576 R9 2.05468 -0.00300 0.00000 -0.00736 -0.00736 2.04732 R10 3.77009 0.00058 0.00000 0.10461 0.10474 3.87483 R11 2.05114 -0.00010 0.00000 -0.00027 -0.00027 2.05087 R12 2.05520 0.00046 0.00000 -0.00656 -0.00656 2.04864 R13 2.60641 0.01072 0.00000 0.00308 0.00318 2.60959 R14 2.05306 -0.00010 0.00000 -0.00778 -0.00778 2.04529 R15 2.05394 0.00106 0.00000 -0.00005 -0.00005 2.05389 R16 2.05824 -0.00033 0.00000 -0.00095 -0.00095 2.05729 A1 2.12546 -0.00098 0.00000 -0.01266 -0.01190 2.11356 A2 2.08570 0.00086 0.00000 0.01197 0.01149 2.09719 A3 2.06068 -0.00003 0.00000 -0.00258 -0.00343 2.05725 A4 1.74777 -0.00120 0.00000 -0.01475 -0.01646 1.73131 A5 2.07940 0.00106 0.00000 0.02894 0.02813 2.10753 A6 2.19122 -0.00132 0.00000 -0.04370 -0.04272 2.14850 A7 1.82222 0.00014 0.00000 0.00836 0.01105 1.83327 A8 1.44570 -0.00003 0.00000 0.01438 0.01284 1.45854 A9 1.95955 0.00060 0.00000 0.01000 0.00999 1.96954 A10 1.85740 0.00722 0.00000 0.09605 0.09316 1.95056 A11 1.54939 -0.00447 0.00000 -0.03998 -0.03785 1.51154 A12 1.63864 -0.00400 0.00000 -0.08935 -0.09077 1.54786 A13 2.14481 -0.00035 0.00000 -0.01138 -0.00954 2.13527 A14 2.05552 0.00120 0.00000 0.04433 0.04544 2.10097 A15 2.01610 -0.00060 0.00000 -0.02520 -0.02832 1.98778 A16 1.95135 -0.00367 0.00000 -0.04993 -0.05372 1.89763 A17 2.11162 -0.00155 0.00000 -0.03051 -0.02898 2.08264 A18 2.07204 0.00105 0.00000 0.02354 0.02224 2.09428 A19 1.64339 0.00341 0.00000 0.00122 -0.00035 1.64303 A20 1.56504 0.00108 0.00000 0.02912 0.03204 1.59708 A21 1.97465 0.00032 0.00000 0.02296 0.02264 1.99729 A22 1.74719 -0.00068 0.00000 0.01263 0.00941 1.75661 A23 1.80503 -0.00014 0.00000 -0.01389 -0.01037 1.79465 A24 1.58317 0.00115 0.00000 -0.05083 -0.05227 1.53090 A25 2.08559 0.00119 0.00000 0.02668 0.02482 2.11042 A26 2.12258 -0.00092 0.00000 -0.01017 -0.00811 2.11447 A27 1.97183 -0.00046 0.00000 0.00578 0.00483 1.97667 A28 2.08771 0.00079 0.00000 0.01719 0.01957 2.10728 A29 2.07085 -0.00014 0.00000 -0.00954 -0.01133 2.05952 A30 2.10874 -0.00080 0.00000 -0.01102 -0.01217 2.09657 D1 0.98392 -0.00196 0.00000 0.02428 0.02015 1.00407 D2 2.95434 -0.00215 0.00000 0.03691 0.03444 2.98878 D3 -0.55888 -0.00086 0.00000 0.02388 0.02208 -0.53680 D4 -1.99321 -0.00090 0.00000 0.04798 0.04605 -1.94716 D5 -0.02280 -0.00109 0.00000 0.06060 0.06034 0.03754 D6 2.74717 0.00020 0.00000 0.04757 0.04798 2.79515 D7 -0.03464 -0.00051 0.00000 0.01631 0.01621 -0.01842 D8 -2.98726 0.00050 0.00000 0.03738 0.03959 -2.94767 D9 2.94477 -0.00148 0.00000 -0.00572 -0.00773 2.93703 D10 -0.00786 -0.00047 0.00000 0.01535 0.01565 0.00779 D11 -0.70877 0.00025 0.00000 -0.13139 -0.13441 -0.84318 D12 1.45631 -0.00040 0.00000 -0.14041 -0.14233 1.31399 D13 -2.81118 -0.00132 0.00000 -0.16905 -0.16785 -2.97903 D14 -2.86995 -0.00045 0.00000 -0.16022 -0.16259 -3.03254 D15 -0.70487 -0.00110 0.00000 -0.16923 -0.17050 -0.87537 D16 1.31083 -0.00203 0.00000 -0.19787 -0.19603 1.11480 D17 1.47190 -0.00106 0.00000 -0.17351 -0.17568 1.29623 D18 -2.64620 -0.00171 0.00000 -0.18253 -0.18359 -2.82979 D19 -0.63051 -0.00264 0.00000 -0.21117 -0.20912 -0.83962 D20 -0.22683 -0.00082 0.00000 0.16064 0.16137 -0.06546 D21 1.68173 -0.00012 0.00000 0.10410 0.10516 1.78689 D22 -2.01137 -0.00036 0.00000 0.14394 0.14539 -1.86598 D23 -1.96237 -0.00013 0.00000 0.14789 0.14791 -1.81446 D24 -0.05381 0.00056 0.00000 0.09135 0.09171 0.03789 D25 2.53627 0.00033 0.00000 0.13119 0.13194 2.66821 D26 1.58127 -0.00072 0.00000 0.13056 0.13087 1.71215 D27 -2.79336 -0.00002 0.00000 0.07402 0.07467 -2.71869 D28 -0.20327 -0.00026 0.00000 0.11386 0.11490 -0.08837 D29 1.11814 -0.00141 0.00000 -0.16474 -0.16045 0.95769 D30 -3.00385 -0.00044 0.00000 -0.13561 -0.13336 -3.13721 D31 -1.01682 -0.00063 0.00000 -0.14482 -0.14227 -1.15909 D32 -1.07762 -0.00011 0.00000 -0.11169 -0.10954 -1.18717 D33 1.08357 0.00086 0.00000 -0.08257 -0.08246 1.00112 D34 3.07060 0.00066 0.00000 -0.09177 -0.09136 2.97924 D35 -3.05295 -0.00060 0.00000 -0.13698 -0.13495 3.09529 D36 -0.89176 0.00037 0.00000 -0.10785 -0.10786 -0.99961 D37 1.09527 0.00018 0.00000 -0.11706 -0.11676 0.97851 D38 -1.08998 0.00107 0.00000 0.03057 0.03545 -1.05453 D39 1.85846 0.00011 0.00000 0.00929 0.01177 1.87023 D40 -3.04160 0.00121 0.00000 0.02780 0.03094 -3.01066 D41 -0.09316 0.00025 0.00000 0.00651 0.00726 -0.08590 D42 0.60562 0.00177 0.00000 -0.02502 -0.02311 0.58252 D43 -2.72912 0.00082 0.00000 -0.04630 -0.04679 -2.77591 Item Value Threshold Converged? Maximum Force 0.010720 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.374201 0.001800 NO RMS Displacement 0.087760 0.001200 NO Predicted change in Energy=-4.621060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640897 0.944229 -0.352241 2 6 0 1.367941 0.066816 0.412917 3 6 0 0.510353 -1.750623 -0.249616 4 6 0 -0.871958 -1.698162 -0.242064 5 6 0 -1.458031 0.105071 0.538511 6 6 0 -0.771349 0.974970 -0.285338 7 1 0 1.125585 1.506500 -1.150392 8 1 0 2.432137 -0.051982 0.257921 9 1 0 1.089952 -1.619591 -1.154521 10 1 0 -1.403584 -1.555157 -1.177343 11 1 0 -2.537973 0.042175 0.504111 12 1 0 -1.306254 1.552005 -1.037739 13 1 0 -1.039328 -0.219018 1.487691 14 1 0 -1.430701 -2.239102 0.513218 15 1 0 1.043522 -2.262132 0.542745 16 1 0 1.043106 -0.277831 1.390252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372557 0.000000 3 C 2.699963 2.116009 0.000000 4 C 3.046817 2.925969 1.383327 0.000000 5 C 2.429635 2.829020 2.817673 2.050470 0.000000 6 C 1.414164 2.426698 3.012125 2.675374 1.380936 7 H 1.090007 2.139009 3.434932 3.883953 3.389907 8 H 2.138521 1.081966 2.614618 3.725176 3.903435 9 H 2.723688 2.319075 1.082570 2.165143 3.511843 10 H 3.332810 3.583444 2.135893 1.085275 2.388196 11 H 3.413540 3.907056 3.615871 2.522133 1.082318 12 H 2.151905 3.385485 3.850786 3.374210 2.145046 13 H 2.749846 2.651751 2.786675 2.282089 1.086871 14 H 3.895399 3.627632 2.142012 1.084095 2.344469 15 H 3.353186 2.355017 1.083395 2.145472 3.444044 16 H 2.165983 1.086040 2.267621 2.889510 2.669787 6 7 8 9 10 6 C 0.000000 7 H 2.151559 0.000000 8 H 3.407651 2.473719 0.000000 9 H 3.309331 3.126297 2.500770 0.000000 10 H 2.756254 3.971293 4.362599 2.494473 0.000000 11 H 2.148091 4.278234 4.977094 4.321385 2.581782 12 H 1.088670 2.434873 4.269318 3.976741 3.111819 13 H 2.154310 3.824101 3.686639 3.671066 3.003391 14 H 3.376787 4.830293 4.446367 3.085261 1.823873 15 H 3.802408 4.132316 2.625669 1.815414 3.073572 16 H 2.769361 3.105722 1.806263 2.877218 3.769668 11 12 13 14 15 11 H 0.000000 12 H 2.484757 0.000000 13 H 1.811515 3.096057 0.000000 14 H 2.535816 4.097981 2.276732 0.000000 15 H 4.258923 4.750476 3.066839 2.474506 0.000000 16 H 3.702941 3.842256 2.085542 3.276506 2.157712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427894 -0.235704 -0.284437 2 6 0 0.858537 -1.220067 0.484182 3 6 0 -1.125985 -1.110745 -0.241912 4 6 0 -1.588674 0.192474 -0.275541 5 6 0 -0.154822 1.420930 0.524079 6 6 0 0.932147 1.088495 -0.260121 7 1 0 2.153713 -0.494005 -1.055530 8 1 0 1.146505 -2.255511 0.359361 9 1 0 -0.762249 -1.619157 -1.125752 10 1 0 -1.623817 0.719764 -1.223462 11 1 0 -0.611532 2.399760 0.455373 12 1 0 1.293232 1.783416 -1.016365 13 1 0 -0.330020 0.931702 1.478672 14 1 0 -2.320757 0.526557 0.450891 15 1 0 -1.428089 -1.778950 0.555572 16 1 0 0.388429 -1.025873 1.443749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4179643 3.9342968 2.4801967 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4157468028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997680 0.004118 0.002072 -0.067923 Ang= 7.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113676483009 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.011154774 0.006326595 -0.004355798 2 6 0.001724321 -0.008233875 0.005195840 3 6 0.010204256 0.000722246 0.001547859 4 6 -0.003323631 0.002499465 -0.001246237 5 6 0.000230044 -0.006978820 0.001428806 6 6 0.007640092 0.002078602 -0.005021123 7 1 0.000381902 0.000998111 0.000538986 8 1 0.000121315 -0.001159428 -0.000449010 9 1 -0.002243985 -0.002297934 -0.001706676 10 1 -0.001360787 0.000689261 0.000891815 11 1 -0.000203411 -0.000266567 -0.000503562 12 1 -0.000458362 0.001418672 0.000853679 13 1 -0.000913700 0.002017904 0.002085126 14 1 -0.000933878 0.000253376 -0.000187060 15 1 -0.000058699 -0.002039226 -0.000732354 16 1 0.000349298 0.003971619 0.001659711 ------------------------------------------------------------------- Cartesian Forces: Max 0.011154774 RMS 0.003541491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009504033 RMS 0.001786077 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08281 -0.00247 0.00376 0.00692 0.01103 Eigenvalues --- 0.01497 0.01631 0.01795 0.01985 0.02169 Eigenvalues --- 0.02453 0.02693 0.02755 0.03011 0.03406 Eigenvalues --- 0.04240 0.04644 0.05257 0.05751 0.06142 Eigenvalues --- 0.06714 0.06959 0.08056 0.08756 0.09061 Eigenvalues --- 0.09944 0.10139 0.10308 0.24169 0.24262 Eigenvalues --- 0.24356 0.24391 0.24503 0.24612 0.25261 Eigenvalues --- 0.25984 0.26197 0.26731 0.40938 0.44352 Eigenvalues --- 0.47964 0.52245 Eigenvectors required to have negative eigenvalues: R4 R10 D6 D3 D43 1 -0.66553 -0.57655 -0.16902 -0.14203 0.13504 D25 A8 D27 D42 R7 1 -0.13221 0.11867 0.11741 0.09595 0.09219 RFO step: Lambda0=2.161713708D-04 Lambda=-4.72524395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.07910802 RMS(Int)= 0.00359016 Iteration 2 RMS(Cart)= 0.00424471 RMS(Int)= 0.00149393 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00149392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59376 0.00950 0.00000 0.02676 0.02814 2.62190 R2 2.67238 -0.00640 0.00000 -0.02084 -0.01968 2.65270 R3 2.05982 0.00029 0.00000 0.00116 0.00116 2.06097 R4 3.99868 0.00129 0.00000 -0.03713 -0.03724 3.96144 R5 2.04462 0.00031 0.00000 -0.00072 -0.00072 2.04389 R6 2.05232 0.00013 0.00000 0.00293 0.00293 2.05525 R7 2.61411 0.00576 0.00000 0.00579 0.00467 2.61878 R8 2.04576 -0.00005 0.00000 0.00415 0.00415 2.04991 R9 2.04732 0.00040 0.00000 0.00040 0.00040 2.04772 R10 3.87483 -0.00163 0.00000 0.15831 0.15764 4.03247 R11 2.05087 -0.00001 0.00000 -0.00581 -0.00581 2.04507 R12 2.04864 0.00022 0.00000 -0.00477 -0.00477 2.04387 R13 2.60959 0.00470 0.00000 0.00510 0.00484 2.61443 R14 2.04529 0.00023 0.00000 -0.00168 -0.00168 2.04360 R15 2.05389 0.00087 0.00000 -0.00432 -0.00432 2.04957 R16 2.05729 0.00039 0.00000 0.00162 0.00162 2.05890 A1 2.11356 -0.00002 0.00000 -0.01344 -0.01369 2.09987 A2 2.09719 -0.00003 0.00000 -0.00625 -0.00631 2.09088 A3 2.05725 0.00006 0.00000 0.02016 0.02044 2.07769 A4 1.73131 0.00097 0.00000 0.03674 0.03426 1.76557 A5 2.10753 0.00014 0.00000 -0.00111 -0.00049 2.10704 A6 2.14850 -0.00089 0.00000 -0.00147 -0.00470 2.14380 A7 1.83327 -0.00171 0.00000 -0.08292 -0.08234 1.75093 A8 1.45854 0.00249 0.00000 0.08056 0.08185 1.54039 A9 1.96954 0.00008 0.00000 -0.01026 -0.00826 1.96128 A10 1.95056 -0.00387 0.00000 -0.08108 -0.08421 1.86635 A11 1.51154 0.00348 0.00000 0.10339 0.10284 1.61437 A12 1.54786 0.00235 0.00000 0.04983 0.05195 1.59981 A13 2.13527 -0.00129 0.00000 -0.04239 -0.04052 2.09475 A14 2.10097 0.00013 0.00000 -0.00218 -0.00117 2.09980 A15 1.98778 0.00064 0.00000 0.02353 0.01878 2.00657 A16 1.89763 0.00220 0.00000 0.04591 0.04229 1.93992 A17 2.08264 0.00100 0.00000 0.04119 0.04051 2.12315 A18 2.09428 -0.00023 0.00000 0.01604 0.01714 2.11142 A19 1.64303 -0.00176 0.00000 -0.09937 -0.09638 1.54665 A20 1.59708 -0.00107 0.00000 -0.03687 -0.03673 1.56035 A21 1.99729 -0.00061 0.00000 -0.01820 -0.02234 1.97495 A22 1.75661 0.00061 0.00000 -0.01119 -0.01141 1.74519 A23 1.79465 -0.00041 0.00000 -0.03029 -0.03076 1.76389 A24 1.53090 0.00133 0.00000 0.02456 0.02427 1.55517 A25 2.11042 -0.00065 0.00000 -0.01852 -0.01799 2.09243 A26 2.11447 0.00024 0.00000 0.03717 0.03596 2.15043 A27 1.97667 -0.00020 0.00000 -0.00888 -0.00865 1.96802 A28 2.10728 -0.00061 0.00000 -0.03359 -0.03559 2.07168 A29 2.05952 0.00039 0.00000 0.02405 0.02480 2.08431 A30 2.09657 0.00028 0.00000 0.01520 0.01618 2.11275 D1 1.00407 0.00103 0.00000 0.06599 0.06663 1.07070 D2 2.98878 -0.00033 0.00000 -0.01110 -0.01132 2.97746 D3 -0.53680 -0.00247 0.00000 -0.05442 -0.05382 -0.59063 D4 -1.94716 0.00103 0.00000 0.06088 0.06170 -1.88546 D5 0.03754 -0.00033 0.00000 -0.01621 -0.01625 0.02129 D6 2.79515 -0.00247 0.00000 -0.05954 -0.05875 2.73640 D7 -0.01842 0.00035 0.00000 0.05202 0.05329 0.03487 D8 -2.94767 -0.00002 0.00000 0.02007 0.02076 -2.92691 D9 2.93703 0.00033 0.00000 0.05432 0.05539 2.99242 D10 0.00779 -0.00003 0.00000 0.02237 0.02286 0.03065 D11 -0.84318 0.00015 0.00000 -0.13341 -0.13372 -0.97691 D12 1.31399 -0.00048 0.00000 -0.15005 -0.15351 1.16047 D13 -2.97903 -0.00019 0.00000 -0.13553 -0.13508 -3.11411 D14 -3.03254 0.00023 0.00000 -0.11620 -0.11590 3.13475 D15 -0.87537 -0.00040 0.00000 -0.13284 -0.13569 -1.01105 D16 1.11480 -0.00011 0.00000 -0.11831 -0.11725 0.99755 D17 1.29623 -0.00048 0.00000 -0.12634 -0.12373 1.17250 D18 -2.82979 -0.00111 0.00000 -0.14298 -0.14351 -2.97330 D19 -0.83962 -0.00082 0.00000 -0.12846 -0.12508 -0.96470 D20 -0.06546 0.00021 0.00000 0.12557 0.12346 0.05800 D21 1.78689 0.00002 0.00000 0.05319 0.05147 1.83836 D22 -1.86598 0.00019 0.00000 0.13311 0.13223 -1.73374 D23 -1.81446 -0.00084 0.00000 0.07194 0.07110 -1.74336 D24 0.03789 -0.00104 0.00000 -0.00043 -0.00089 0.03700 D25 2.66821 -0.00086 0.00000 0.07948 0.07987 2.74809 D26 1.71215 0.00064 0.00000 0.13259 0.13141 1.84356 D27 -2.71869 0.00044 0.00000 0.06021 0.05942 -2.65927 D28 -0.08837 0.00061 0.00000 0.14013 0.14019 0.05182 D29 0.95769 0.00099 0.00000 -0.06629 -0.06877 0.88892 D30 -3.13721 0.00036 0.00000 -0.10313 -0.10389 3.04208 D31 -1.15909 0.00045 0.00000 -0.10824 -0.10931 -1.26840 D32 -1.18717 0.00001 0.00000 -0.08082 -0.08117 -1.26833 D33 1.00112 -0.00061 0.00000 -0.11766 -0.11628 0.88483 D34 2.97924 -0.00053 0.00000 -0.12277 -0.12170 2.85754 D35 3.09529 0.00084 0.00000 -0.05299 -0.05581 3.03948 D36 -0.99961 0.00021 0.00000 -0.08983 -0.09093 -1.09054 D37 0.97851 0.00029 0.00000 -0.09494 -0.09635 0.88216 D38 -1.05453 -0.00022 0.00000 0.00343 0.00378 -1.05075 D39 1.87023 0.00016 0.00000 0.03695 0.03776 1.90799 D40 -3.01066 0.00014 0.00000 0.05758 0.05704 -2.95362 D41 -0.08590 0.00052 0.00000 0.09109 0.09103 0.00512 D42 0.58252 0.00179 0.00000 0.03425 0.03405 0.61657 D43 -2.77591 0.00218 0.00000 0.06776 0.06804 -2.70788 Item Value Threshold Converged? Maximum Force 0.009504 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.261037 0.001800 NO RMS Displacement 0.079583 0.001200 NO Predicted change in Energy=-3.049012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622447 0.951162 -0.343563 2 6 0 1.302201 0.036359 0.447693 3 6 0 0.572735 -1.776803 -0.310471 4 6 0 -0.808563 -1.730144 -0.209114 5 6 0 -1.462394 0.159038 0.537201 6 6 0 -0.780072 1.004658 -0.319203 7 1 0 1.160320 1.509154 -1.110889 8 1 0 2.365957 -0.116648 0.325900 9 1 0 1.051925 -1.622440 -1.271340 10 1 0 -1.436668 -1.575291 -1.076678 11 1 0 -2.535461 0.056068 0.451116 12 1 0 -1.307173 1.577139 -1.081762 13 1 0 -1.091515 -0.119099 1.517718 14 1 0 -1.323609 -2.218123 0.607220 15 1 0 1.154615 -2.346258 0.404610 16 1 0 0.949567 -0.270606 1.429670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387450 0.000000 3 C 2.728619 2.096304 0.000000 4 C 3.042247 2.829709 1.385797 0.000000 5 C 2.397867 2.768764 2.933902 2.133891 0.000000 6 C 1.403749 2.421073 3.093006 2.737165 1.383498 7 H 1.090620 2.149054 3.432701 3.896504 3.379000 8 H 2.151332 1.081583 2.525218 3.600998 3.844077 9 H 2.769233 2.401942 1.084767 2.145073 3.572994 10 H 3.340715 3.524561 2.159950 1.082203 2.369212 11 H 3.377142 3.837714 3.687860 2.570726 1.081427 12 H 2.158753 3.394418 3.921463 3.456623 2.157810 13 H 2.747269 2.626594 2.976573 2.378545 1.084585 14 H 3.838683 3.464537 2.152450 1.081572 2.382238 15 H 3.422857 2.387572 1.083606 2.147165 3.625304 16 H 2.178091 1.087592 2.332106 2.811918 2.607423 6 7 8 9 10 6 C 0.000000 7 H 2.155551 0.000000 8 H 3.401615 2.482167 0.000000 9 H 3.341320 3.137574 2.558372 0.000000 10 H 2.767855 4.032284 4.307531 2.496640 0.000000 11 H 2.138833 4.267331 4.906058 4.318979 2.490548 12 H 1.089526 2.468602 4.282792 3.979772 3.155092 13 H 2.175800 3.825119 3.657123 3.825338 2.995082 14 H 3.397059 4.797332 4.255377 3.086581 1.805971 15 H 3.936439 4.142580 2.538643 1.828459 3.082751 16 H 2.770650 3.109083 1.802268 3.022149 3.698391 11 12 13 14 15 11 H 0.000000 12 H 2.484363 0.000000 13 H 1.803692 3.111434 0.000000 14 H 2.581646 4.154147 2.299734 0.000000 15 H 4.403407 4.864436 3.353259 2.489791 0.000000 16 H 3.634515 3.848938 2.048590 3.104283 2.324032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101489 -0.929866 -0.274944 2 6 0 0.080457 -1.408797 0.533225 3 6 0 -1.578598 -0.417536 -0.278828 4 6 0 -1.298711 0.939049 -0.236689 5 6 0 0.670096 1.296302 0.504699 6 6 0 1.392117 0.443007 -0.310554 7 1 0 1.564108 -1.588255 -1.011122 8 1 0 -0.250232 -2.435655 0.455587 9 1 0 -1.502772 -0.958469 -1.216037 10 1 0 -1.034960 1.492390 -1.128549 11 1 0 0.751194 2.366365 0.371002 12 1 0 2.049739 0.830892 -1.087822 13 1 0 0.327916 1.022142 1.496704 14 1 0 -1.696466 1.565303 0.550327 15 1 0 -2.242286 -0.861990 0.453416 16 1 0 -0.167344 -0.965679 1.495044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4728767 3.8072689 2.4671069 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0544679073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963009 0.009169 -0.003152 0.269294 Ang= 31.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113786372645 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006420371 -0.001795960 0.000618861 2 6 0.001554345 -0.003143850 -0.003200525 3 6 -0.003680653 0.006249141 0.001520242 4 6 -0.002520639 0.001402837 0.001547859 5 6 -0.005537173 -0.001650469 -0.003690814 6 6 0.000013617 -0.003557174 0.003770460 7 1 -0.000394608 -0.000267445 0.000589897 8 1 0.000805027 0.001122716 -0.000277603 9 1 0.000614801 -0.000382500 0.001160129 10 1 0.001417598 0.000502737 -0.001086147 11 1 -0.001171640 -0.000282795 0.000700865 12 1 0.000180519 -0.000451281 0.001023552 13 1 0.001821992 -0.000264484 -0.001753357 14 1 0.000508758 -0.000730513 0.000805395 15 1 0.000763428 0.001386770 -0.000473443 16 1 -0.000795744 0.001862270 -0.001255372 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420371 RMS 0.002209308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005285640 RMS 0.001609525 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08227 -0.00248 0.00376 0.00698 0.01159 Eigenvalues --- 0.01527 0.01635 0.01799 0.02129 0.02215 Eigenvalues --- 0.02472 0.02691 0.02769 0.03064 0.03599 Eigenvalues --- 0.04381 0.04679 0.05275 0.05749 0.06506 Eigenvalues --- 0.06703 0.06957 0.07994 0.08611 0.09387 Eigenvalues --- 0.10004 0.10190 0.10601 0.24183 0.24272 Eigenvalues --- 0.24356 0.24396 0.24504 0.24614 0.25259 Eigenvalues --- 0.25990 0.26235 0.26752 0.41374 0.44260 Eigenvalues --- 0.48024 0.52273 Eigenvectors required to have negative eigenvalues: R4 R10 D6 D43 D3 1 0.66991 0.56647 0.17057 -0.14301 0.14152 A8 D25 D27 D42 A24 1 -0.12877 0.12613 -0.12340 -0.09989 -0.09152 RFO step: Lambda0=2.063339104D-04 Lambda=-3.45582236D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08469313 RMS(Int)= 0.00435552 Iteration 2 RMS(Cart)= 0.00502751 RMS(Int)= 0.00190842 Iteration 3 RMS(Cart)= 0.00001818 RMS(Int)= 0.00190837 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00190837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62190 -0.00446 0.00000 -0.02301 -0.02477 2.59713 R2 2.65270 0.00529 0.00000 0.02713 0.02665 2.67935 R3 2.06097 -0.00075 0.00000 -0.00221 -0.00221 2.05876 R4 3.96144 -0.00381 0.00000 -0.01071 -0.00932 3.95212 R5 2.04389 0.00066 0.00000 0.00634 0.00634 2.05023 R6 2.05525 -0.00140 0.00000 0.00175 0.00175 2.05700 R7 2.61878 -0.00015 0.00000 -0.00485 -0.00478 2.61400 R8 2.04991 -0.00081 0.00000 0.00336 0.00336 2.05328 R9 2.04772 -0.00063 0.00000 0.00137 0.00137 2.04909 R10 4.03247 -0.00423 0.00000 0.01456 0.01379 4.04626 R11 2.04507 0.00012 0.00000 0.00098 0.00098 2.04605 R12 2.04387 0.00070 0.00000 0.00155 0.00155 2.04543 R13 2.61443 -0.00065 0.00000 -0.01310 -0.01184 2.60259 R14 2.04360 0.00113 0.00000 0.00125 0.00125 2.04485 R15 2.04957 -0.00089 0.00000 0.00036 0.00036 2.04993 R16 2.05890 -0.00104 0.00000 0.00407 0.00407 2.06297 A1 2.09987 -0.00036 0.00000 0.01201 0.01085 2.11072 A2 2.09088 0.00044 0.00000 0.01054 0.01111 2.10199 A3 2.07769 -0.00010 0.00000 -0.02261 -0.02223 2.05546 A4 1.76557 -0.00295 0.00000 -0.06160 -0.06192 1.70365 A5 2.10704 0.00040 0.00000 0.01344 0.01494 2.12198 A6 2.14380 -0.00118 0.00000 -0.03685 -0.03767 2.10612 A7 1.75093 0.00276 0.00000 0.07889 0.07998 1.83091 A8 1.54039 0.00074 0.00000 0.01562 0.01283 1.55322 A9 1.96128 0.00067 0.00000 0.01232 0.01100 1.97228 A10 1.86635 0.00505 0.00000 0.06365 0.05839 1.92474 A11 1.61437 -0.00260 0.00000 0.01273 0.01626 1.63063 A12 1.59981 -0.00243 0.00000 -0.06944 -0.06948 1.53033 A13 2.09475 -0.00013 0.00000 -0.00556 -0.00661 2.08813 A14 2.09980 0.00036 0.00000 0.02295 0.02470 2.12450 A15 2.00657 -0.00042 0.00000 -0.02365 -0.02392 1.98265 A16 1.93992 -0.00119 0.00000 -0.00997 -0.01635 1.92357 A17 2.12315 -0.00150 0.00000 -0.03063 -0.02883 2.09433 A18 2.11142 0.00054 0.00000 0.00263 0.00104 2.11246 A19 1.54665 0.00135 0.00000 -0.03132 -0.03181 1.51484 A20 1.56035 0.00029 0.00000 0.02872 0.03332 1.59367 A21 1.97495 0.00091 0.00000 0.03651 0.03664 2.01159 A22 1.74519 -0.00260 0.00000 0.00362 -0.00249 1.74271 A23 1.76389 0.00130 0.00000 0.03625 0.03920 1.80309 A24 1.55517 0.00001 0.00000 -0.08579 -0.08799 1.46718 A25 2.09243 0.00205 0.00000 0.04418 0.04212 2.13455 A26 2.15043 -0.00182 0.00000 -0.05861 -0.05768 2.09275 A27 1.96802 0.00028 0.00000 0.03027 0.03105 1.99907 A28 2.07168 0.00430 0.00000 0.08399 0.08623 2.15791 A29 2.08431 -0.00166 0.00000 -0.04619 -0.04766 2.03666 A30 2.11275 -0.00266 0.00000 -0.03692 -0.03793 2.07482 D1 1.07070 -0.00177 0.00000 -0.02467 -0.02671 1.04399 D2 2.97746 -0.00025 0.00000 0.03538 0.03442 3.01187 D3 -0.59063 -0.00040 0.00000 0.00678 0.00514 -0.58549 D4 -1.88546 -0.00169 0.00000 -0.02189 -0.02266 -1.90812 D5 0.02129 -0.00017 0.00000 0.03817 0.03847 0.05977 D6 2.73640 -0.00033 0.00000 0.00957 0.00920 2.74559 D7 0.03487 -0.00117 0.00000 -0.00507 -0.00529 0.02958 D8 -2.92691 -0.00081 0.00000 -0.00673 -0.00496 -2.93187 D9 2.99242 -0.00118 0.00000 -0.00438 -0.00583 2.98659 D10 0.03065 -0.00082 0.00000 -0.00603 -0.00551 0.02514 D11 -0.97691 0.00086 0.00000 -0.11156 -0.11224 -1.08914 D12 1.16047 0.00094 0.00000 -0.09697 -0.09606 1.06441 D13 -3.11411 0.00024 0.00000 -0.12429 -0.12352 3.04556 D14 3.13475 0.00047 0.00000 -0.13286 -0.13307 3.00168 D15 -1.01105 0.00056 0.00000 -0.11827 -0.11689 -1.12795 D16 0.99755 -0.00015 0.00000 -0.14559 -0.14435 0.85320 D17 1.17250 -0.00047 0.00000 -0.15161 -0.15288 1.01962 D18 -2.97330 -0.00038 0.00000 -0.13702 -0.13671 -3.11001 D19 -0.96470 -0.00109 0.00000 -0.16434 -0.16416 -1.12887 D20 0.05800 -0.00063 0.00000 0.17842 0.18186 0.23986 D21 1.83836 -0.00053 0.00000 0.11487 0.11651 1.95487 D22 -1.73374 -0.00045 0.00000 0.14722 0.15016 -1.58359 D23 -1.74336 -0.00071 0.00000 0.12282 0.12486 -1.61850 D24 0.03700 -0.00060 0.00000 0.05927 0.05952 0.09652 D25 2.74809 -0.00053 0.00000 0.09161 0.09316 2.84125 D26 1.84356 -0.00012 0.00000 0.14479 0.14577 1.98933 D27 -2.65927 -0.00001 0.00000 0.08124 0.08043 -2.57884 D28 0.05182 0.00006 0.00000 0.11359 0.11407 0.16589 D29 0.88892 -0.00229 0.00000 -0.22682 -0.22242 0.66650 D30 3.04208 -0.00055 0.00000 -0.16579 -0.16329 2.87879 D31 -1.26840 -0.00018 0.00000 -0.15014 -0.14881 -1.41720 D32 -1.26833 -0.00099 0.00000 -0.17693 -0.17460 -1.44293 D33 0.88483 0.00075 0.00000 -0.11589 -0.11547 0.76937 D34 2.85754 0.00113 0.00000 -0.10024 -0.10098 2.75656 D35 3.03948 -0.00185 0.00000 -0.21325 -0.21026 2.82922 D36 -1.09054 -0.00012 0.00000 -0.15221 -0.15113 -1.24167 D37 0.88216 0.00026 0.00000 -0.13656 -0.13665 0.74552 D38 -1.05075 0.00092 0.00000 0.06359 0.06719 -0.98356 D39 1.90799 0.00067 0.00000 0.06457 0.06621 1.97420 D40 -2.95362 0.00028 0.00000 0.00011 0.00276 -2.95085 D41 0.00512 0.00004 0.00000 0.00108 0.00177 0.00690 D42 0.61657 -0.00126 0.00000 -0.05264 -0.05057 0.56600 D43 -2.70788 -0.00150 0.00000 -0.05167 -0.05156 -2.75944 Item Value Threshold Converged? Maximum Force 0.005286 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.255680 0.001800 NO RMS Displacement 0.085880 0.001200 NO Predicted change in Energy=-2.559136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671806 0.923318 -0.312742 2 6 0 1.351239 0.020446 0.469568 3 6 0 0.538571 -1.723372 -0.350500 4 6 0 -0.828219 -1.760023 -0.140813 5 6 0 -1.532861 0.163408 0.482554 6 6 0 -0.745255 0.970453 -0.308093 7 1 0 1.196200 1.495653 -1.077164 8 1 0 2.425539 -0.107012 0.387594 9 1 0 0.924317 -1.513668 -1.344386 10 1 0 -1.507118 -1.669557 -0.979382 11 1 0 -2.604272 0.091478 0.349058 12 1 0 -1.218757 1.563334 -1.092981 13 1 0 -1.178642 -0.148294 1.459339 14 1 0 -1.244958 -2.226530 0.742520 15 1 0 1.226263 -2.284268 0.272593 16 1 0 0.960459 -0.277198 1.440945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374343 0.000000 3 C 2.650310 2.091374 0.000000 4 C 3.078953 2.879700 1.383267 0.000000 5 C 2.463841 2.887671 2.923141 2.141190 0.000000 6 C 1.417852 2.429518 2.984410 2.736853 1.377231 7 H 1.089448 2.143048 3.364913 3.946448 3.413996 8 H 2.151193 1.084936 2.591921 3.687628 3.968763 9 H 2.658374 2.413752 1.086547 2.140248 3.491134 10 H 3.451828 3.622951 2.140849 1.082722 2.344713 11 H 3.444216 3.957984 3.696015 2.611971 1.082089 12 H 2.143040 3.380376 3.800252 3.479058 2.130907 13 H 2.777190 2.721841 2.950460 2.298032 1.084776 14 H 3.835244 3.444364 2.151473 1.082394 2.421213 15 H 3.307362 2.316490 1.084329 2.160239 3.694316 16 H 2.144756 1.088519 2.340659 2.810711 2.707267 6 7 8 9 10 6 C 0.000000 7 H 2.153265 0.000000 8 H 3.420358 2.495061 0.000000 9 H 3.167370 3.033371 2.689257 0.000000 10 H 2.828553 4.163657 4.447018 2.463617 0.000000 11 H 2.158793 4.295277 5.033874 4.230270 2.463685 12 H 1.091678 2.415957 4.273530 3.758179 3.247713 13 H 2.136173 3.843994 3.760381 3.761324 2.893009 14 H 3.402086 4.808861 4.253337 3.093396 1.828632 15 H 3.849323 4.013795 2.488359 1.816485 3.068662 16 H 2.743215 3.088600 1.812449 3.047660 3.726337 11 12 13 14 15 11 H 0.000000 12 H 2.483040 0.000000 13 H 1.822810 3.073373 0.000000 14 H 2.715825 4.211035 2.199384 0.000000 15 H 4.508106 4.758882 3.428457 2.516167 0.000000 16 H 3.746392 3.815406 2.143061 3.025154 2.337526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311415 -0.608872 -0.251262 2 6 0 0.490665 -1.373805 0.542504 3 6 0 -1.328975 -0.824148 -0.329640 4 6 0 -1.547040 0.532393 -0.169423 5 6 0 0.256683 1.503022 0.454401 6 6 0 1.173576 0.801536 -0.296593 7 1 0 1.960893 -1.079358 -0.988634 8 1 0 0.505655 -2.457693 0.497234 9 1 0 -1.052876 -1.212386 -1.306177 10 1 0 -1.530559 1.188692 -1.030403 11 1 0 0.048311 2.550730 0.281756 12 1 0 1.713881 1.321808 -1.089782 13 1 0 -0.023886 1.144157 1.438899 14 1 0 -2.079746 0.914046 0.692054 15 1 0 -1.806758 -1.557912 0.309957 16 1 0 0.127142 -0.992834 1.495177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3147491 3.9273553 2.4466153 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9703584278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989086 -0.001317 0.000368 -0.147335 Ang= -16.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.114589577374 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.007273425 0.002350715 -0.001082285 2 6 0.000035130 0.000684866 0.005864098 3 6 -0.000958764 -0.005258195 -0.000476445 4 6 0.004255491 -0.001132900 -0.002790755 5 6 0.009343215 0.001098585 0.002558015 6 6 -0.001815069 0.003380246 -0.004659260 7 1 0.000097438 0.000060444 -0.000131942 8 1 -0.002015543 -0.001134674 -0.001470371 9 1 0.000257840 -0.000447660 0.000908546 10 1 -0.001105139 0.000477203 0.000821261 11 1 0.001807699 0.000477054 -0.000242874 12 1 -0.000200282 0.000539276 -0.000478681 13 1 -0.002144535 -0.000545792 0.001979349 14 1 -0.000083728 -0.000256908 -0.001168279 15 1 -0.001095117 0.000983884 0.000832955 16 1 0.000894790 -0.001276146 -0.000463331 ------------------------------------------------------------------- Cartesian Forces: Max 0.009343215 RMS 0.002551712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006148114 RMS 0.001741062 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08238 -0.00034 0.00376 0.00698 0.01153 Eigenvalues --- 0.01543 0.01639 0.01803 0.02130 0.02295 Eigenvalues --- 0.02496 0.02708 0.02794 0.03132 0.03707 Eigenvalues --- 0.04399 0.04787 0.05265 0.05752 0.06519 Eigenvalues --- 0.06682 0.06984 0.08035 0.08448 0.09440 Eigenvalues --- 0.10004 0.10209 0.11284 0.24184 0.24291 Eigenvalues --- 0.24356 0.24405 0.24503 0.24666 0.25258 Eigenvalues --- 0.25987 0.26276 0.26785 0.41563 0.44615 Eigenvalues --- 0.47903 0.52302 Eigenvectors required to have negative eigenvalues: R4 R10 D6 D43 D3 1 0.66740 0.56383 0.16909 -0.14517 0.13975 D25 A8 D27 D42 A24 1 0.13026 -0.12852 -0.11987 -0.10407 -0.09314 RFO step: Lambda0=8.307638607D-05 Lambda=-2.49913135D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10455273 RMS(Int)= 0.00820236 Iteration 2 RMS(Cart)= 0.00994970 RMS(Int)= 0.00228143 Iteration 3 RMS(Cart)= 0.00006735 RMS(Int)= 0.00228077 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00228077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59713 0.00502 0.00000 0.01238 0.01233 2.60946 R2 2.67935 -0.00615 0.00000 -0.01673 -0.01548 2.66387 R3 2.05876 0.00017 0.00000 0.00091 0.00091 2.05967 R4 3.95212 0.00159 0.00000 0.09977 0.09947 4.05159 R5 2.05023 -0.00175 0.00000 -0.00524 -0.00524 2.04499 R6 2.05700 -0.00039 0.00000 -0.00284 -0.00284 2.05416 R7 2.61400 -0.00418 0.00000 0.00450 0.00326 2.61725 R8 2.05328 -0.00083 0.00000 -0.00439 -0.00439 2.04888 R9 2.04909 -0.00072 0.00000 -0.00301 -0.00301 2.04607 R10 4.04626 0.00288 0.00000 -0.06058 -0.06114 3.98513 R11 2.04605 0.00010 0.00000 0.00185 0.00185 2.04790 R12 2.04543 -0.00081 0.00000 0.00080 0.00080 2.04623 R13 2.60259 -0.00160 0.00000 0.01226 0.01360 2.61619 R14 2.04485 -0.00179 0.00000 -0.00141 -0.00141 2.04344 R15 2.04993 0.00124 0.00000 0.00223 0.00223 2.05216 R16 2.06297 0.00072 0.00000 -0.00302 -0.00302 2.05995 A1 2.11072 -0.00038 0.00000 0.00492 0.00386 2.11457 A2 2.10199 0.00008 0.00000 -0.00874 -0.00817 2.09382 A3 2.05546 0.00031 0.00000 0.00570 0.00590 2.06136 A4 1.70365 0.00318 0.00000 0.02887 0.02545 1.72910 A5 2.12198 -0.00072 0.00000 -0.00637 -0.00544 2.11653 A6 2.10612 0.00092 0.00000 0.01291 0.01280 2.11893 A7 1.83091 -0.00303 0.00000 -0.01932 -0.01629 1.81461 A8 1.55322 -0.00097 0.00000 -0.03677 -0.03732 1.51589 A9 1.97228 0.00011 0.00000 0.00429 0.00354 1.97582 A10 1.92474 -0.00349 0.00000 0.00792 -0.00223 1.92252 A11 1.63063 0.00122 0.00000 -0.07304 -0.06777 1.56286 A12 1.53033 0.00140 0.00000 0.03396 0.03748 1.56781 A13 2.08813 0.00088 0.00000 0.01388 0.01364 2.10177 A14 2.12450 -0.00039 0.00000 -0.00814 -0.00759 2.11691 A15 1.98265 0.00000 0.00000 0.00753 0.00768 1.99033 A16 1.92357 -0.00048 0.00000 0.00900 -0.00158 1.92199 A17 2.09433 0.00179 0.00000 -0.00292 -0.00267 2.09165 A18 2.11246 -0.00105 0.00000 0.00191 0.00181 2.11427 A19 1.51484 -0.00038 0.00000 0.06356 0.06675 1.58159 A20 1.59367 0.00048 0.00000 -0.02435 -0.01885 1.57482 A21 2.01159 -0.00060 0.00000 -0.01793 -0.01836 1.99324 A22 1.74271 0.00440 0.00000 0.00876 0.00338 1.74609 A23 1.80309 -0.00182 0.00000 -0.01692 -0.01314 1.78995 A24 1.46718 -0.00075 0.00000 0.05840 0.05834 1.52552 A25 2.13455 -0.00295 0.00000 -0.01419 -0.01423 2.12032 A26 2.09275 0.00292 0.00000 0.00767 0.00744 2.10020 A27 1.99907 -0.00052 0.00000 -0.00958 -0.00985 1.98922 A28 2.15791 -0.00546 0.00000 -0.03602 -0.03583 2.12208 A29 2.03666 0.00255 0.00000 0.02140 0.02091 2.05757 A30 2.07482 0.00290 0.00000 0.01203 0.01187 2.08669 D1 1.04399 0.00129 0.00000 -0.00398 -0.00761 1.03638 D2 3.01187 -0.00046 0.00000 -0.00966 -0.01171 3.00017 D3 -0.58549 0.00036 0.00000 0.01966 0.01870 -0.56678 D4 -1.90812 0.00119 0.00000 -0.01638 -0.01840 -1.92651 D5 0.05977 -0.00056 0.00000 -0.02205 -0.02249 0.03728 D6 2.74559 0.00027 0.00000 0.00727 0.00792 2.75351 D7 0.02958 0.00050 0.00000 -0.04832 -0.04879 -0.01921 D8 -2.93187 0.00021 0.00000 -0.03327 -0.03182 -2.96369 D9 2.98659 0.00057 0.00000 -0.03778 -0.03969 2.94690 D10 0.02514 0.00028 0.00000 -0.02273 -0.02271 0.00243 D11 -1.08914 -0.00065 0.00000 0.19247 0.19300 -0.89614 D12 1.06441 -0.00018 0.00000 0.17520 0.17653 1.24094 D13 3.04556 -0.00014 0.00000 0.18568 0.18575 -3.05187 D14 3.00168 -0.00013 0.00000 0.19408 0.19417 -3.08733 D15 -1.12795 0.00034 0.00000 0.17681 0.17770 -0.95025 D16 0.85320 0.00038 0.00000 0.18729 0.18692 1.04012 D17 1.01962 0.00033 0.00000 0.20189 0.20155 1.22117 D18 -3.11001 0.00079 0.00000 0.18462 0.18508 -2.92493 D19 -1.12887 0.00084 0.00000 0.19510 0.19431 -0.93456 D20 0.23986 -0.00023 0.00000 -0.24627 -0.24442 -0.00456 D21 1.95487 -0.00019 0.00000 -0.16296 -0.16329 1.79158 D22 -1.58359 0.00006 0.00000 -0.22248 -0.22010 -1.80369 D23 -1.61850 0.00018 0.00000 -0.16626 -0.16403 -1.78253 D24 0.09652 0.00022 0.00000 -0.08296 -0.08291 0.01361 D25 2.84125 0.00047 0.00000 -0.14248 -0.13972 2.70152 D26 1.98933 -0.00106 0.00000 -0.20151 -0.20198 1.78735 D27 -2.57884 -0.00102 0.00000 -0.11820 -0.12085 -2.69969 D28 0.16589 -0.00077 0.00000 -0.17772 -0.17767 -0.01178 D29 0.66650 0.00323 0.00000 0.22958 0.23121 0.89771 D30 2.87879 0.00114 0.00000 0.21103 0.21195 3.09074 D31 -1.41720 0.00046 0.00000 0.21376 0.21430 -1.20290 D32 -1.44293 0.00153 0.00000 0.20620 0.20657 -1.23636 D33 0.76937 -0.00056 0.00000 0.18765 0.18730 0.95667 D34 2.75656 -0.00123 0.00000 0.19038 0.18965 2.94621 D35 2.82922 0.00216 0.00000 0.22298 0.22429 3.05351 D36 -1.24167 0.00007 0.00000 0.20444 0.20503 -1.03664 D37 0.74552 -0.00060 0.00000 0.20716 0.20738 0.95290 D38 -0.98356 -0.00094 0.00000 -0.05115 -0.04757 -1.03113 D39 1.97420 -0.00070 0.00000 -0.06574 -0.06406 1.91013 D40 -2.95085 -0.00063 0.00000 -0.02993 -0.02725 -2.97811 D41 0.00690 -0.00040 0.00000 -0.04453 -0.04375 -0.03685 D42 0.56600 0.00117 0.00000 0.02313 0.02407 0.59006 D43 -2.75944 0.00141 0.00000 0.00853 0.00757 -2.75186 Item Value Threshold Converged? Maximum Force 0.006148 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.366500 0.001800 NO RMS Displacement 0.109452 0.001200 NO Predicted change in Energy=-2.008034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639945 0.945187 -0.347447 2 6 0 1.363607 0.065600 0.433220 3 6 0 0.533315 -1.778925 -0.277502 4 6 0 -0.849888 -1.730608 -0.226388 5 6 0 -1.483133 0.131328 0.534789 6 6 0 -0.767920 0.984461 -0.288175 7 1 0 1.136307 1.504496 -1.140382 8 1 0 2.430077 -0.058729 0.298087 9 1 0 1.053110 -1.640193 -1.218833 10 1 0 -1.417660 -1.565673 -1.134593 11 1 0 -2.560084 0.057033 0.471892 12 1 0 -1.293804 1.571638 -1.041133 13 1 0 -1.074755 -0.177026 1.492622 14 1 0 -1.399553 -2.241581 0.554171 15 1 0 1.105005 -2.319194 0.466537 16 1 0 1.019744 -0.229649 1.421244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380869 0.000000 3 C 2.727095 2.144011 0.000000 4 C 3.064985 2.925920 1.384990 0.000000 5 C 2.438886 2.849309 2.893950 2.108838 0.000000 6 C 1.409659 2.430663 3.054444 2.717009 1.384426 7 H 1.089930 2.144366 3.448045 3.904645 3.399008 8 H 2.151542 1.082163 2.624516 3.718659 3.924966 9 H 2.759385 2.394873 1.084222 2.148144 3.556122 10 H 3.340322 3.585322 2.141584 1.083700 2.381373 11 H 3.420573 3.923891 3.674432 2.570608 1.081342 12 H 2.147795 3.391710 3.892014 3.430117 2.143332 13 H 2.754162 2.669608 2.878421 2.327913 1.085954 14 H 3.889467 3.601773 2.154463 1.082819 2.374459 15 H 3.396326 2.399006 1.082734 2.155964 3.564852 16 H 2.157024 1.087017 2.350023 2.909140 2.679645 6 7 8 9 10 6 C 0.000000 7 H 2.150063 0.000000 8 H 3.414547 2.487309 0.000000 9 H 3.327323 3.146767 2.588071 0.000000 10 H 2.764375 3.993585 4.373618 2.473328 0.000000 11 H 2.156311 4.284610 4.994529 4.335239 2.553253 12 H 1.090081 2.433063 4.280058 3.981889 3.141146 13 H 2.148124 3.827403 3.704693 3.744416 2.991351 14 H 3.393502 4.830651 4.415483 3.085574 1.819094 15 H 3.871895 4.147743 2.625622 1.817747 3.081436 16 H 2.755344 3.095605 1.811004 2.993452 3.776003 11 12 13 14 15 11 H 0.000000 12 H 2.487316 0.000000 13 H 1.817382 3.086376 0.000000 14 H 2.576282 4.134830 2.290976 0.000000 15 H 4.367993 4.813099 3.223831 2.507293 0.000000 16 H 3.714650 3.828895 2.096375 3.263845 2.298898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337158 -0.551905 -0.291344 2 6 0 0.564388 -1.373356 0.505427 3 6 0 -1.372988 -0.852805 -0.251135 4 6 0 -1.532850 0.522923 -0.247383 5 6 0 0.202102 1.452825 0.509201 6 6 0 1.164547 0.847103 -0.280379 7 1 0 1.975945 -0.984453 -1.061280 8 1 0 0.602956 -2.450255 0.406042 9 1 0 -1.144328 -1.376442 -1.172577 10 1 0 -1.441435 1.078976 -1.173047 11 1 0 -0.031508 2.503810 0.408425 12 1 0 1.677406 1.430173 -1.045416 13 1 0 -0.055669 1.034391 1.477584 14 1 0 -2.131641 1.014988 0.508805 15 1 0 -1.832488 -1.474394 0.507020 16 1 0 0.206620 -1.045511 1.478117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3595521 3.8490302 2.4348456 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7847646072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.003992 -0.002434 -0.011049 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113151981040 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003492618 -0.002677708 0.002317033 2 6 -0.003145765 0.003084294 0.000641412 3 6 -0.003574288 -0.001031817 -0.000420865 4 6 0.005260522 -0.001351480 -0.001430503 5 6 0.006551072 0.004094218 -0.001134317 6 6 -0.006183854 -0.003449261 0.000019408 7 1 0.000150634 0.000186606 0.000038377 8 1 -0.001180964 -0.001241975 -0.001086053 9 1 -0.000102635 0.000615504 0.000908610 10 1 -0.000698387 0.000708067 0.000456392 11 1 0.000656270 -0.000108671 -0.000517731 12 1 -0.000209974 0.000528101 0.000108697 13 1 -0.001151001 -0.000906426 0.000605451 14 1 0.000436991 0.000838422 0.000314424 15 1 -0.000508631 0.001360914 0.000302340 16 1 0.000207393 -0.000648787 -0.001122674 ------------------------------------------------------------------- Cartesian Forces: Max 0.006551072 RMS 0.002122743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005514502 RMS 0.001111444 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08239 0.00142 0.00392 0.00672 0.01110 Eigenvalues --- 0.01550 0.01665 0.01807 0.02145 0.02313 Eigenvalues --- 0.02499 0.02707 0.02831 0.03348 0.03822 Eigenvalues --- 0.04659 0.04890 0.05308 0.05934 0.06700 Eigenvalues --- 0.06719 0.07017 0.08066 0.08701 0.09554 Eigenvalues --- 0.10059 0.10204 0.11263 0.24184 0.24299 Eigenvalues --- 0.24357 0.24411 0.24506 0.24682 0.25288 Eigenvalues --- 0.25991 0.26319 0.26764 0.42036 0.44503 Eigenvalues --- 0.48126 0.53200 Eigenvectors required to have negative eigenvalues: R4 R10 D6 D3 D43 1 0.65828 0.55665 0.17776 0.14867 -0.14694 D25 A8 D27 D42 R7 1 0.13719 -0.13103 -0.12794 -0.10855 -0.10076 RFO step: Lambda0=8.056366435D-06 Lambda=-6.55944089D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01418482 RMS(Int)= 0.00012401 Iteration 2 RMS(Cart)= 0.00011338 RMS(Int)= 0.00005774 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60946 -0.00376 0.00000 -0.00511 -0.00513 2.60433 R2 2.66387 0.00081 0.00000 0.00478 0.00477 2.66864 R3 2.05967 0.00014 0.00000 0.00011 0.00011 2.05978 R4 4.05159 -0.00160 0.00000 -0.03740 -0.03734 4.01425 R5 2.04499 -0.00089 0.00000 -0.00193 -0.00193 2.04306 R6 2.05416 -0.00091 0.00000 -0.00330 -0.00330 2.05087 R7 2.61725 -0.00551 0.00000 -0.01151 -0.01150 2.60575 R8 2.04888 -0.00076 0.00000 -0.00219 -0.00219 2.04669 R9 2.04607 -0.00074 0.00000 -0.00110 -0.00110 2.04497 R10 3.98513 -0.00009 0.00000 0.00544 0.00539 3.99052 R11 2.04790 0.00009 0.00000 -0.00087 -0.00087 2.04702 R12 2.04623 -0.00039 0.00000 -0.00078 -0.00078 2.04545 R13 2.61619 -0.00539 0.00000 -0.01171 -0.01170 2.60449 R14 2.04344 -0.00062 0.00000 0.00034 0.00034 2.04378 R15 2.05216 0.00036 0.00000 -0.00032 -0.00032 2.05184 R16 2.05995 0.00031 0.00000 -0.00008 -0.00008 2.05987 A1 2.11457 -0.00055 0.00000 -0.00596 -0.00597 2.10861 A2 2.09382 0.00018 0.00000 0.00412 0.00411 2.09793 A3 2.06136 0.00036 0.00000 0.00154 0.00154 2.06290 A4 1.72910 0.00092 0.00000 0.00691 0.00686 1.73597 A5 2.11653 -0.00023 0.00000 -0.00363 -0.00374 2.11279 A6 2.11893 0.00058 0.00000 0.00772 0.00767 2.12659 A7 1.81461 -0.00154 0.00000 -0.02838 -0.02842 1.78620 A8 1.51589 -0.00062 0.00000 -0.00125 -0.00127 1.51463 A9 1.97582 0.00015 0.00000 0.00530 0.00516 1.98098 A10 1.92252 -0.00061 0.00000 -0.00410 -0.00412 1.91840 A11 1.56286 -0.00002 0.00000 -0.00270 -0.00265 1.56021 A12 1.56781 -0.00028 0.00000 -0.01250 -0.01254 1.55527 A13 2.10177 0.00052 0.00000 0.00882 0.00879 2.11056 A14 2.11691 -0.00020 0.00000 -0.00171 -0.00181 2.11510 A15 1.99033 0.00007 0.00000 0.00066 0.00058 1.99091 A16 1.92199 -0.00027 0.00000 -0.00406 -0.00413 1.91785 A17 2.09165 0.00098 0.00000 0.01534 0.01526 2.10691 A18 2.11427 -0.00052 0.00000 -0.00034 -0.00053 2.11374 A19 1.58159 -0.00049 0.00000 -0.01328 -0.01317 1.56842 A20 1.57482 -0.00008 0.00000 -0.01333 -0.01328 1.56154 A21 1.99324 -0.00010 0.00000 -0.00235 -0.00259 1.99065 A22 1.74609 0.00102 0.00000 -0.00510 -0.00520 1.74089 A23 1.78995 -0.00066 0.00000 -0.00969 -0.00968 1.78028 A24 1.52552 -0.00042 0.00000 0.00457 0.00455 1.53007 A25 2.12032 -0.00106 0.00000 -0.00726 -0.00738 2.11294 A26 2.10020 0.00144 0.00000 0.01940 0.01943 2.11963 A27 1.98922 -0.00031 0.00000 -0.00701 -0.00702 1.98220 A28 2.12208 -0.00190 0.00000 -0.01624 -0.01625 2.10583 A29 2.05757 0.00100 0.00000 0.00655 0.00648 2.06405 A30 2.08669 0.00096 0.00000 0.01278 0.01274 2.09943 D1 1.03638 0.00039 0.00000 0.00809 0.00809 1.04447 D2 3.00017 -0.00096 0.00000 -0.02378 -0.02379 2.97637 D3 -0.56678 0.00045 0.00000 0.00392 0.00392 -0.56287 D4 -1.92651 0.00043 0.00000 0.00997 0.01000 -1.91651 D5 0.03728 -0.00091 0.00000 -0.02189 -0.02188 0.01539 D6 2.75351 0.00050 0.00000 0.00580 0.00583 2.75934 D7 -0.01921 0.00046 0.00000 0.01121 0.01125 -0.00797 D8 -2.96369 -0.00001 0.00000 -0.00825 -0.00815 -2.97184 D9 2.94690 0.00039 0.00000 0.00964 0.00965 2.95655 D10 0.00243 -0.00007 0.00000 -0.00982 -0.00975 -0.00732 D11 -0.89614 -0.00071 0.00000 -0.00568 -0.00565 -0.90180 D12 1.24094 -0.00029 0.00000 0.00185 0.00186 1.24280 D13 -3.05187 -0.00022 0.00000 0.00264 0.00265 -3.04922 D14 -3.08733 -0.00026 0.00000 0.00601 0.00603 -3.08130 D15 -0.95025 0.00015 0.00000 0.01354 0.01354 -0.93671 D16 1.04012 0.00023 0.00000 0.01434 0.01434 1.05446 D17 1.22117 -0.00019 0.00000 0.00218 0.00216 1.22333 D18 -2.92493 0.00023 0.00000 0.00970 0.00967 -2.91526 D19 -0.93456 0.00030 0.00000 0.01050 0.01047 -0.92410 D20 -0.00456 0.00017 0.00000 -0.00652 -0.00647 -0.01103 D21 1.79158 -0.00013 0.00000 -0.01819 -0.01823 1.77335 D22 -1.80369 0.00074 0.00000 0.01355 0.01359 -1.79010 D23 -1.78253 0.00036 0.00000 -0.00473 -0.00468 -1.78721 D24 0.01361 0.00005 0.00000 -0.01640 -0.01644 -0.00283 D25 2.70152 0.00092 0.00000 0.01534 0.01538 2.71690 D26 1.78735 -0.00071 0.00000 -0.02626 -0.02623 1.76112 D27 -2.69969 -0.00102 0.00000 -0.03793 -0.03799 -2.73768 D28 -0.01178 -0.00015 0.00000 -0.00619 -0.00617 -0.01795 D29 0.89771 0.00147 0.00000 0.02358 0.02360 0.92131 D30 3.09074 0.00046 0.00000 0.00995 0.01000 3.10074 D31 -1.20290 0.00002 0.00000 0.00330 0.00332 -1.19958 D32 -1.23636 0.00068 0.00000 0.01365 0.01367 -1.22269 D33 0.95667 -0.00032 0.00000 0.00002 0.00006 0.95673 D34 2.94621 -0.00076 0.00000 -0.00663 -0.00661 2.93960 D35 3.05351 0.00079 0.00000 0.01631 0.01629 3.06980 D36 -1.03664 -0.00021 0.00000 0.00267 0.00269 -1.03396 D37 0.95290 -0.00065 0.00000 -0.00398 -0.00399 0.94891 D38 -1.03113 -0.00058 0.00000 -0.01363 -0.01350 -1.04463 D39 1.91013 -0.00011 0.00000 0.00539 0.00551 1.91565 D40 -2.97811 -0.00003 0.00000 0.00533 0.00536 -2.97275 D41 -0.03685 0.00044 0.00000 0.02435 0.02437 -0.01247 D42 0.59006 -0.00017 0.00000 -0.00728 -0.00727 0.58279 D43 -2.75186 0.00030 0.00000 0.01174 0.01175 -2.74011 Item Value Threshold Converged? Maximum Force 0.005515 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.052724 0.001800 NO RMS Displacement 0.014209 0.001200 NO Predicted change in Energy=-3.282406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635372 0.939483 -0.350850 2 6 0 1.346995 0.057632 0.433520 3 6 0 0.538336 -1.773388 -0.277728 4 6 0 -0.839088 -1.727069 -0.233786 5 6 0 -1.470875 0.133591 0.539534 6 6 0 -0.775081 0.981476 -0.295028 7 1 0 1.136211 1.495922 -1.143069 8 1 0 2.408558 -0.086629 0.288119 9 1 0 1.070530 -1.632804 -1.210483 10 1 0 -1.415602 -1.546234 -1.132859 11 1 0 -2.547312 0.049020 0.477729 12 1 0 -1.303762 1.573879 -1.041847 13 1 0 -1.065227 -0.177035 1.497600 14 1 0 -1.390779 -2.229033 0.550608 15 1 0 1.105790 -2.298596 0.479373 16 1 0 1.000249 -0.242047 1.417276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378152 0.000000 3 C 2.715591 2.124250 0.000000 4 C 3.049301 2.899899 1.378903 0.000000 5 C 2.424566 2.820886 2.888150 2.111690 0.000000 6 C 1.412181 2.426412 3.051989 2.709993 1.378235 7 H 1.089988 2.144467 3.434335 3.887965 3.388804 8 H 2.146014 1.081143 2.581293 3.675681 3.893804 9 H 2.746815 2.374185 1.083064 2.146966 3.555482 10 H 3.316146 3.557790 2.144929 1.083237 2.371026 11 H 3.407190 3.894567 3.662391 2.564912 1.081521 12 H 2.154106 3.391493 3.896331 3.430036 2.145488 13 H 2.748712 2.646913 2.876030 2.334832 1.085786 14 H 3.867481 3.569027 2.148310 1.082407 2.364007 15 H 3.375755 2.368986 1.082151 2.148904 3.543777 16 H 2.157642 1.085273 2.330538 2.883480 2.649148 6 7 8 9 10 6 C 0.000000 7 H 2.153338 0.000000 8 H 3.408294 2.484277 0.000000 9 H 3.328483 3.130141 2.535111 0.000000 10 H 2.738895 3.970713 4.332878 2.488850 0.000000 11 H 2.146492 4.276546 4.961351 4.332132 2.533691 12 H 1.090039 2.443316 4.278717 3.993560 3.123443 13 H 2.154030 3.823381 3.679429 3.743586 2.986098 14 H 3.376618 4.809314 4.369641 3.084635 1.816835 15 H 3.859565 4.126937 2.574215 1.816628 3.085897 16 H 2.753323 3.097481 1.811764 2.973931 3.747056 11 12 13 14 15 11 H 0.000000 12 H 2.486106 0.000000 13 H 1.813233 3.093766 0.000000 14 H 2.555857 4.123788 2.283304 0.000000 15 H 4.342402 4.807922 3.201737 2.498554 0.000000 16 H 3.681393 3.827968 2.068059 3.227420 2.262785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273375 -0.673878 -0.289638 2 6 0 0.420613 -1.404171 0.509596 3 6 0 -1.441523 -0.722233 -0.251882 4 6 0 -1.470283 0.656359 -0.257307 5 6 0 0.342787 1.415637 0.514383 6 6 0 1.238348 0.737859 -0.284439 7 1 0 1.866832 -1.171487 -1.056624 8 1 0 0.335908 -2.476511 0.401051 9 1 0 -1.259659 -1.278776 -1.163042 10 1 0 -1.308582 1.209566 -1.174486 11 1 0 0.201044 2.482993 0.412652 12 1 0 1.811481 1.271163 -1.042918 13 1 0 0.041460 1.027960 1.482803 14 1 0 -2.011991 1.207401 0.500656 15 1 0 -1.945611 -1.290203 0.519064 16 1 0 0.089222 -1.039538 1.476571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3964776 3.8730319 2.4600692 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1037813856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998867 0.000794 0.001212 0.047562 Ang= 5.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112874287451 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001249801 0.000309563 0.000244905 2 6 -0.000082500 0.001943906 0.000048016 3 6 0.000458808 -0.001433809 -0.000574342 4 6 -0.000228220 -0.001608683 -0.000705075 5 6 -0.000323085 0.002027118 0.000904129 6 6 -0.000773103 0.000567496 -0.000449767 7 1 0.000065375 0.000016593 0.000153793 8 1 0.000240652 -0.000177811 -0.000017570 9 1 -0.000168623 -0.000076600 -0.000249747 10 1 -0.000050476 -0.000253277 -0.000356018 11 1 -0.000190100 -0.000013240 0.000107943 12 1 0.000017947 -0.000290902 0.000033929 13 1 -0.000318188 -0.000559630 0.000090444 14 1 0.000024637 -0.000098608 0.000365186 15 1 -0.000098520 -0.000475388 0.000181778 16 1 0.000175594 0.000123272 0.000222395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027118 RMS 0.000626910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002190676 RMS 0.000389690 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08720 -0.00122 0.00474 0.00666 0.00979 Eigenvalues --- 0.01575 0.01687 0.01833 0.02060 0.02286 Eigenvalues --- 0.02456 0.02701 0.02795 0.03433 0.03785 Eigenvalues --- 0.04696 0.04979 0.05339 0.05870 0.06680 Eigenvalues --- 0.06978 0.07393 0.08571 0.08672 0.09547 Eigenvalues --- 0.10051 0.10218 0.11207 0.24177 0.24299 Eigenvalues --- 0.24357 0.24410 0.24508 0.24697 0.25283 Eigenvalues --- 0.25985 0.26354 0.26759 0.41882 0.44465 Eigenvalues --- 0.48058 0.53696 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D6 D25 1 -0.61022 -0.56590 0.20541 -0.17422 -0.14979 D3 D42 D43 A8 D26 1 -0.14897 0.12771 0.12726 0.12178 0.12129 RFO step: Lambda0=6.384261666D-05 Lambda=-1.22648119D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07542704 RMS(Int)= 0.00301763 Iteration 2 RMS(Cart)= 0.00364116 RMS(Int)= 0.00099714 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00099714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 -0.00022 0.00000 0.01219 0.01226 2.61660 R2 2.66864 0.00103 0.00000 -0.00921 -0.00855 2.66008 R3 2.05978 -0.00007 0.00000 -0.00127 -0.00127 2.05850 R4 4.01425 0.00219 0.00000 0.04205 0.04142 4.05568 R5 2.04306 0.00026 0.00000 0.00419 0.00419 2.04726 R6 2.05087 0.00011 0.00000 -0.00254 -0.00254 2.04833 R7 2.60575 0.00080 0.00000 0.02182 0.02120 2.62695 R8 2.04669 0.00012 0.00000 -0.00287 -0.00287 2.04382 R9 2.04497 0.00031 0.00000 0.00259 0.00259 2.04756 R10 3.99052 0.00212 0.00000 -0.06914 -0.06895 3.92156 R11 2.04702 0.00028 0.00000 0.00320 0.00320 2.05022 R12 2.04545 0.00030 0.00000 0.00449 0.00449 2.04994 R13 2.60449 0.00062 0.00000 0.01853 0.01911 2.62360 R14 2.04378 0.00018 0.00000 0.00202 0.00202 2.04580 R15 2.05184 0.00012 0.00000 0.00124 0.00124 2.05307 R16 2.05987 -0.00019 0.00000 -0.00492 -0.00492 2.05495 A1 2.10861 -0.00013 0.00000 -0.00017 -0.00162 2.10699 A2 2.09793 -0.00002 0.00000 -0.00878 -0.00803 2.08990 A3 2.06290 0.00015 0.00000 0.00530 0.00568 2.06857 A4 1.73597 0.00051 0.00000 0.04712 0.04500 1.78097 A5 2.11279 -0.00003 0.00000 -0.02195 -0.02077 2.09203 A6 2.12659 0.00000 0.00000 0.03182 0.03114 2.15773 A7 1.78620 -0.00026 0.00000 -0.05014 -0.04848 1.73772 A8 1.51463 -0.00008 0.00000 -0.00449 -0.00562 1.50901 A9 1.98098 -0.00005 0.00000 -0.00693 -0.00733 1.97365 A10 1.91840 -0.00021 0.00000 0.00275 -0.00180 1.91660 A11 1.56021 0.00017 0.00000 -0.03805 -0.03560 1.52461 A12 1.55527 0.00031 0.00000 0.03435 0.03604 1.59130 A13 2.11056 -0.00012 0.00000 0.00822 0.00792 2.11849 A14 2.11510 -0.00012 0.00000 -0.02602 -0.02553 2.08957 A15 1.99091 0.00016 0.00000 0.01958 0.01982 2.01073 A16 1.91785 -0.00015 0.00000 -0.01214 -0.01590 1.90195 A17 2.10691 -0.00016 0.00000 -0.01561 -0.01599 2.09092 A18 2.11374 0.00003 0.00000 -0.01005 -0.01024 2.10350 A19 1.56842 0.00031 0.00000 0.08125 0.08261 1.65103 A20 1.56154 -0.00002 0.00000 -0.01293 -0.01110 1.55044 A21 1.99065 0.00009 0.00000 0.00491 0.00419 1.99484 A22 1.74089 0.00027 0.00000 -0.00017 -0.00243 1.73846 A23 1.78028 -0.00008 0.00000 0.00982 0.01091 1.79119 A24 1.53007 -0.00034 0.00000 0.02790 0.02852 1.55858 A25 2.11294 -0.00003 0.00000 0.00287 0.00320 2.11614 A26 2.11963 0.00025 0.00000 -0.00177 -0.00202 2.11760 A27 1.98220 -0.00017 0.00000 -0.01575 -0.01624 1.96596 A28 2.10583 -0.00001 0.00000 -0.01051 -0.01144 2.09439 A29 2.06405 0.00011 0.00000 0.01731 0.01748 2.08154 A30 2.09943 -0.00011 0.00000 -0.00093 -0.00087 2.09856 D1 1.04447 -0.00005 0.00000 -0.09185 -0.09310 0.95137 D2 2.97637 -0.00002 0.00000 -0.12943 -0.13017 2.84620 D3 -0.56287 -0.00027 0.00000 -0.12210 -0.12266 -0.68553 D4 -1.91651 -0.00001 0.00000 -0.06865 -0.06957 -1.98608 D5 0.01539 0.00002 0.00000 -0.10622 -0.10664 -0.09125 D6 2.75934 -0.00023 0.00000 -0.09890 -0.09913 2.66021 D7 -0.00797 0.00001 0.00000 0.06537 0.06474 0.05678 D8 -2.97184 0.00007 0.00000 0.02816 0.02802 -2.94382 D9 2.95655 -0.00004 0.00000 0.04120 0.04012 2.99667 D10 -0.00732 0.00002 0.00000 0.00400 0.00340 -0.00392 D11 -0.90180 0.00006 0.00000 0.14249 0.14288 -0.75892 D12 1.24280 -0.00005 0.00000 0.13587 0.13646 1.37926 D13 -3.04922 0.00010 0.00000 0.15564 0.15557 -2.89365 D14 -3.08130 -0.00002 0.00000 0.16607 0.16650 -2.91480 D15 -0.93671 -0.00012 0.00000 0.15945 0.16008 -0.77662 D16 1.05446 0.00002 0.00000 0.17922 0.17919 1.23366 D17 1.22333 0.00006 0.00000 0.17579 0.17590 1.39923 D18 -2.91526 -0.00004 0.00000 0.16917 0.16948 -2.74578 D19 -0.92410 0.00011 0.00000 0.18894 0.18859 -0.73550 D20 -0.01103 -0.00016 0.00000 -0.14602 -0.14489 -0.15593 D21 1.77335 0.00004 0.00000 -0.05930 -0.05947 1.71388 D22 -1.79010 -0.00005 0.00000 -0.11620 -0.11529 -1.90539 D23 -1.78721 -0.00017 0.00000 -0.10379 -0.10250 -1.88971 D24 -0.00283 0.00003 0.00000 -0.01706 -0.01708 -0.01991 D25 2.71690 -0.00006 0.00000 -0.07397 -0.07289 2.64401 D26 1.76112 0.00003 0.00000 -0.11338 -0.11335 1.64777 D27 -2.73768 0.00023 0.00000 -0.02666 -0.02793 -2.76561 D28 -0.01795 0.00015 0.00000 -0.08356 -0.08375 -0.10169 D29 0.92131 -0.00006 0.00000 0.13155 0.13137 1.05268 D30 3.10074 -0.00001 0.00000 0.13810 0.13785 -3.04459 D31 -1.19958 -0.00027 0.00000 0.12843 0.12836 -1.07122 D32 -1.22269 0.00002 0.00000 0.11648 0.11636 -1.10633 D33 0.95673 0.00006 0.00000 0.12303 0.12284 1.07958 D34 2.93960 -0.00019 0.00000 0.11337 0.11335 3.05295 D35 3.06980 -0.00007 0.00000 0.11240 0.11246 -3.10093 D36 -1.03396 -0.00003 0.00000 0.11894 0.11894 -0.91502 D37 0.94891 -0.00028 0.00000 0.10928 0.10945 1.05836 D38 -1.04463 0.00003 0.00000 -0.07060 -0.06979 -1.11442 D39 1.91565 0.00000 0.00000 -0.03082 -0.03086 1.88479 D40 -2.97275 -0.00005 0.00000 -0.08379 -0.08291 -3.05566 D41 -0.01247 -0.00009 0.00000 -0.04401 -0.04397 -0.05645 D42 0.58279 -0.00015 0.00000 -0.03786 -0.03778 0.54502 D43 -2.74011 -0.00019 0.00000 0.00192 0.00116 -2.73896 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.251131 0.001800 NO RMS Displacement 0.075141 0.001200 NO Predicted change in Energy=-3.872041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619949 0.983348 -0.346345 2 6 0 1.356673 0.080175 0.401152 3 6 0 0.526436 -1.798525 -0.221137 4 6 0 -0.859313 -1.705087 -0.279470 5 6 0 -1.449252 0.102659 0.551490 6 6 0 -0.786936 0.976314 -0.300318 7 1 0 1.112195 1.576013 -1.116440 8 1 0 2.398545 -0.095271 0.161585 9 1 0 1.134496 -1.715221 -1.111677 10 1 0 -1.348113 -1.526798 -1.231501 11 1 0 -2.528984 0.024170 0.546726 12 1 0 -1.345490 1.561434 -1.027066 13 1 0 -1.011751 -0.204560 1.497303 14 1 0 -1.477217 -2.216957 0.450555 15 1 0 0.995962 -2.307453 0.612266 16 1 0 1.097113 -0.216074 1.410985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384643 0.000000 3 C 2.786259 2.146171 0.000000 4 C 3.069262 2.925918 1.390120 0.000000 5 C 2.421428 2.810039 2.848648 2.075203 0.000000 6 C 1.407656 2.426970 3.070985 2.682458 1.388348 7 H 1.089313 2.144851 3.540083 3.918287 3.393195 8 H 2.141218 1.083361 2.559755 3.660557 3.872563 9 H 2.851801 2.358274 1.081545 2.160543 3.570233 10 H 3.310227 3.544542 2.146766 1.084930 2.417522 11 H 3.410774 3.888786 3.639701 2.541797 1.082592 12 H 2.158823 3.396413 3.929753 3.386063 2.151890 13 H 2.733607 2.625271 2.803530 2.330610 1.086440 14 H 3.908338 3.648312 2.154270 1.084783 2.321980 15 H 3.448143 2.423932 1.083523 2.144781 3.433861 16 H 2.180484 1.083928 2.343853 2.983689 2.706343 6 7 8 9 10 6 C 0.000000 7 H 2.152300 0.000000 8 H 3.392483 2.466016 0.000000 9 H 3.405080 3.291313 2.417282 0.000000 10 H 2.729028 3.961539 4.245869 2.492631 0.000000 11 H 2.158424 4.293312 4.944001 4.381423 2.638569 12 H 1.087433 2.459353 4.263258 4.110227 3.094993 13 H 2.162509 3.809624 3.664178 3.700710 3.050873 14 H 3.352205 4.852541 4.427932 3.084372 1.822718 15 H 3.846383 4.252439 2.657838 1.828089 3.082788 16 H 2.810692 3.098335 1.808126 2.934734 3.831430 11 12 13 14 15 11 H 0.000000 12 H 2.498131 0.000000 13 H 1.804969 3.098799 0.000000 14 H 2.477522 4.059182 2.315617 0.000000 15 H 4.226820 4.810207 3.039138 2.480111 0.000000 16 H 3.735404 3.882002 2.110661 3.398990 2.240993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379872 -0.506156 -0.282949 2 6 0 0.594205 -1.363521 0.468641 3 6 0 -1.381512 -0.870211 -0.209029 4 6 0 -1.516181 0.510118 -0.303852 5 6 0 0.151272 1.410418 0.542036 6 6 0 1.140372 0.880958 -0.275805 7 1 0 2.062109 -0.912341 -1.028716 8 1 0 0.597896 -2.425566 0.254820 9 1 0 -1.179880 -1.477607 -1.080897 10 1 0 -1.400076 0.998391 -1.265717 11 1 0 -0.103738 2.461936 0.506173 12 1 0 1.641273 1.510644 -1.007313 13 1 0 -0.100281 0.951287 1.494019 14 1 0 -2.138554 1.052566 0.399821 15 1 0 -1.824255 -1.396949 0.627958 16 1 0 0.237344 -1.132001 1.465610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4258644 3.8270230 2.4451532 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8968857676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998370 -0.005214 0.002053 -0.056804 Ang= -6.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.114019299030 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002299838 -0.005275860 -0.001494497 2 6 0.000605579 -0.004786146 -0.002762899 3 6 -0.002726271 0.006160661 0.002479558 4 6 0.002859897 0.003061449 0.002042215 5 6 0.001460575 -0.003054772 -0.004529151 6 6 0.000824825 0.000748438 0.007127356 7 1 0.000021208 -0.000383511 -0.000626528 8 1 0.000793064 0.001973675 0.001918375 9 1 -0.000803862 -0.000694931 -0.000028182 10 1 -0.000411647 0.000596689 0.001061860 11 1 0.000505513 -0.000274243 -0.001634108 12 1 0.000177158 0.000159152 -0.000322133 13 1 -0.000088723 0.000855442 0.000353294 14 1 0.000314421 -0.000279903 -0.000716952 15 1 0.000908103 0.000268855 -0.001512753 16 1 -0.002140003 0.000925005 -0.001355457 ------------------------------------------------------------------- Cartesian Forces: Max 0.007127356 RMS 0.002283282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004886171 RMS 0.001199819 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08637 0.00127 0.00706 0.00871 0.00928 Eigenvalues --- 0.01586 0.01766 0.01874 0.02265 0.02283 Eigenvalues --- 0.02454 0.02726 0.02787 0.03414 0.03747 Eigenvalues --- 0.04796 0.05016 0.05356 0.05932 0.06692 Eigenvalues --- 0.07005 0.07464 0.08716 0.08854 0.09779 Eigenvalues --- 0.10086 0.10318 0.11008 0.24189 0.24299 Eigenvalues --- 0.24363 0.24416 0.24514 0.24704 0.25339 Eigenvalues --- 0.25996 0.26354 0.26754 0.42109 0.44560 Eigenvalues --- 0.48379 0.54374 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D6 D25 1 0.59404 0.58069 -0.19600 0.17527 0.16650 D3 D42 D43 A12 R7 1 0.14762 -0.13147 -0.12957 -0.12235 -0.11594 RFO step: Lambda0=2.971237879D-04 Lambda=-1.95669070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03768203 RMS(Int)= 0.00087481 Iteration 2 RMS(Cart)= 0.00098520 RMS(Int)= 0.00031350 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00031350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61660 -0.00226 0.00000 -0.00995 -0.01000 2.60660 R2 2.66008 -0.00199 0.00000 0.00545 0.00557 2.66565 R3 2.05850 0.00024 0.00000 0.00135 0.00135 2.05986 R4 4.05568 -0.00489 0.00000 -0.01537 -0.01564 4.04003 R5 2.04726 0.00002 0.00000 -0.00332 -0.00332 2.04393 R6 2.04833 -0.00100 0.00000 0.00148 0.00148 2.04981 R7 2.62695 -0.00363 0.00000 -0.01669 -0.01680 2.61014 R8 2.04382 -0.00048 0.00000 0.00188 0.00188 2.04571 R9 2.04756 -0.00090 0.00000 -0.00276 -0.00276 2.04480 R10 3.92156 -0.00486 0.00000 0.04059 0.04079 3.96236 R11 2.05022 -0.00065 0.00000 -0.00177 -0.00177 2.04845 R12 2.04994 -0.00053 0.00000 -0.00279 -0.00279 2.04715 R13 2.62360 -0.00401 0.00000 -0.01284 -0.01267 2.61093 R14 2.04580 -0.00048 0.00000 -0.00133 -0.00133 2.04448 R15 2.05307 0.00003 0.00000 -0.00090 -0.00090 2.05217 R16 2.05495 0.00021 0.00000 0.00305 0.00305 2.05800 A1 2.10699 0.00100 0.00000 0.00625 0.00533 2.11231 A2 2.08990 -0.00048 0.00000 0.00393 0.00423 2.09413 A3 2.06857 -0.00036 0.00000 -0.00441 -0.00427 2.06430 A4 1.78097 -0.00198 0.00000 -0.03142 -0.03188 1.74909 A5 2.09203 0.00042 0.00000 0.01862 0.01917 2.11120 A6 2.15773 -0.00116 0.00000 -0.02843 -0.02892 2.12881 A7 1.73772 0.00212 0.00000 0.03978 0.04017 1.77789 A8 1.50901 0.00079 0.00000 0.00041 -0.00046 1.50855 A9 1.97365 0.00047 0.00000 0.00695 0.00682 1.98047 A10 1.91660 0.00088 0.00000 0.00535 0.00437 1.92098 A11 1.52461 -0.00013 0.00000 0.01214 0.01279 1.53740 A12 1.59130 -0.00036 0.00000 -0.01828 -0.01807 1.57324 A13 2.11849 -0.00039 0.00000 -0.00686 -0.00707 2.11142 A14 2.08957 0.00052 0.00000 0.02095 0.02124 2.11082 A15 2.01073 -0.00033 0.00000 -0.01534 -0.01531 1.99542 A16 1.90195 0.00059 0.00000 0.01037 0.00989 1.91184 A17 2.09092 0.00012 0.00000 0.01017 0.00995 2.10087 A18 2.10350 0.00015 0.00000 0.00910 0.00902 2.11252 A19 1.65103 -0.00073 0.00000 -0.04897 -0.04888 1.60214 A20 1.55044 -0.00001 0.00000 0.00459 0.00489 1.55533 A21 1.99484 -0.00023 0.00000 -0.00500 -0.00529 1.98955 A22 1.73846 -0.00089 0.00000 0.00228 0.00150 1.73996 A23 1.79119 0.00014 0.00000 -0.01217 -0.01205 1.77913 A24 1.55858 0.00059 0.00000 -0.01335 -0.01289 1.54569 A25 2.11614 0.00008 0.00000 -0.00530 -0.00515 2.11099 A26 2.11760 -0.00036 0.00000 0.00395 0.00384 2.12144 A27 1.96596 0.00038 0.00000 0.01150 0.01129 1.97725 A28 2.09439 0.00068 0.00000 0.00992 0.00912 2.10352 A29 2.08154 -0.00077 0.00000 -0.01387 -0.01377 2.06777 A30 2.09856 -0.00005 0.00000 -0.00119 -0.00127 2.09729 D1 0.95137 0.00057 0.00000 0.07022 0.07003 1.02140 D2 2.84620 0.00200 0.00000 0.10551 0.10546 2.95166 D3 -0.68553 0.00125 0.00000 0.09843 0.09816 -0.58737 D4 -1.98608 -0.00029 0.00000 0.03792 0.03763 -1.94845 D5 -0.09125 0.00114 0.00000 0.07321 0.07306 -0.01819 D6 2.66021 0.00039 0.00000 0.06613 0.06575 2.72596 D7 0.05678 -0.00135 0.00000 -0.07361 -0.07399 -0.01721 D8 -2.94382 -0.00025 0.00000 -0.03205 -0.03246 -2.97628 D9 2.99667 -0.00052 0.00000 -0.04075 -0.04118 2.95550 D10 -0.00392 0.00059 0.00000 0.00080 0.00036 -0.00357 D11 -0.75892 0.00047 0.00000 -0.05933 -0.05908 -0.81799 D12 1.37926 0.00015 0.00000 -0.06095 -0.06073 1.31853 D13 -2.89365 -0.00017 0.00000 -0.07554 -0.07543 -2.96908 D14 -2.91480 -0.00008 0.00000 -0.08324 -0.08299 -2.99779 D15 -0.77662 -0.00040 0.00000 -0.08486 -0.08464 -0.86127 D16 1.23366 -0.00071 0.00000 -0.09945 -0.09934 1.13431 D17 1.39923 -0.00069 0.00000 -0.09050 -0.09037 1.30886 D18 -2.74578 -0.00101 0.00000 -0.09212 -0.09202 -2.83781 D19 -0.73550 -0.00132 0.00000 -0.10671 -0.10673 -0.84223 D20 -0.15593 -0.00001 0.00000 0.05432 0.05480 -0.10113 D21 1.71388 -0.00047 0.00000 0.00485 0.00489 1.71877 D22 -1.90539 -0.00045 0.00000 0.03760 0.03779 -1.86760 D23 -1.88971 -0.00026 0.00000 0.03859 0.03905 -1.85066 D24 -0.01991 -0.00072 0.00000 -0.01088 -0.01086 -0.03076 D25 2.64401 -0.00070 0.00000 0.02186 0.02205 2.66606 D26 1.64777 0.00040 0.00000 0.04553 0.04574 1.69351 D27 -2.76561 -0.00006 0.00000 -0.00394 -0.00417 -2.76978 D28 -0.10169 -0.00004 0.00000 0.02880 0.02873 -0.07296 D29 1.05268 -0.00046 0.00000 -0.05765 -0.05781 0.99487 D30 -3.04459 -0.00067 0.00000 -0.06696 -0.06716 -3.11175 D31 -1.07122 -0.00013 0.00000 -0.05932 -0.05941 -1.13063 D32 -1.10633 -0.00044 0.00000 -0.04942 -0.04943 -1.15576 D33 1.07958 -0.00065 0.00000 -0.05874 -0.05878 1.02080 D34 3.05295 -0.00011 0.00000 -0.05110 -0.05103 3.00192 D35 -3.10093 -0.00020 0.00000 -0.04409 -0.04413 3.13813 D36 -0.91502 -0.00041 0.00000 -0.05340 -0.05348 -0.96849 D37 1.05836 0.00013 0.00000 -0.04576 -0.04573 1.01263 D38 -1.11442 0.00108 0.00000 0.06000 0.05988 -1.05454 D39 1.88479 -0.00010 0.00000 0.01702 0.01665 1.90144 D40 -3.05566 0.00151 0.00000 0.07569 0.07585 -2.97981 D41 -0.05645 0.00034 0.00000 0.03271 0.03262 -0.02383 D42 0.54502 0.00115 0.00000 0.04640 0.04630 0.59132 D43 -2.73896 -0.00002 0.00000 0.00342 0.00306 -2.73589 Item Value Threshold Converged? Maximum Force 0.004886 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.134340 0.001800 NO RMS Displacement 0.037770 0.001200 NO Predicted change in Energy=-9.919724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626488 0.949292 -0.359111 2 6 0 1.358741 0.070559 0.411764 3 6 0 0.532031 -1.788774 -0.243994 4 6 0 -0.847094 -1.714464 -0.260899 5 6 0 -1.460708 0.118103 0.552548 6 6 0 -0.781713 0.982964 -0.284062 7 1 0 1.115071 1.516521 -1.151387 8 1 0 2.414723 -0.080078 0.232675 9 1 0 1.106973 -1.681571 -1.154953 10 1 0 -1.374075 -1.518413 -1.187666 11 1 0 -2.538337 0.032787 0.508661 12 1 0 -1.326700 1.576024 -1.017061 13 1 0 -1.043580 -0.196064 1.504713 14 1 0 -1.443222 -2.226030 0.485080 15 1 0 1.051696 -2.303992 0.553101 16 1 0 1.044018 -0.218699 1.408700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379353 0.000000 3 C 2.742113 2.137893 0.000000 4 C 3.045765 2.916246 1.381229 0.000000 5 C 2.424538 2.823362 2.870831 2.096788 0.000000 6 C 1.410601 2.428621 3.067582 2.698320 1.381642 7 H 1.090029 2.143273 3.476819 3.883596 3.390222 8 H 2.146532 1.081602 2.586771 3.681614 3.893656 9 H 2.790282 2.363884 1.082542 2.149138 3.570346 10 H 3.283035 3.542780 2.144027 1.083994 2.390405 11 H 3.407216 3.898465 3.648525 2.550571 1.081891 12 H 2.154212 3.394047 3.921017 3.410148 2.146430 13 H 2.752237 2.652691 2.842051 2.336992 1.085963 14 H 3.883172 3.623629 2.150434 1.083306 2.345169 15 H 3.405406 2.398488 1.082064 2.148382 3.489802 16 H 2.159558 1.084713 2.336379 2.932777 2.668348 6 7 8 9 10 6 C 0.000000 7 H 2.152841 0.000000 8 H 3.407973 2.480696 0.000000 9 H 3.380138 3.198104 2.490081 0.000000 10 H 2.724753 3.925300 4.294318 2.486622 0.000000 11 H 2.148714 4.278388 4.962026 4.358316 2.576674 12 H 1.089045 2.446186 4.278172 4.068624 3.099498 13 H 2.158332 3.827216 3.686650 3.728999 3.017737 14 H 3.365534 4.819706 4.421827 3.080525 1.817576 15 H 3.855685 4.183971 2.627985 1.818767 3.087357 16 H 2.764549 3.093555 1.811376 2.952334 3.778564 11 12 13 14 15 11 H 0.000000 12 H 2.485451 0.000000 13 H 1.810743 3.095125 0.000000 14 H 2.510396 4.089697 2.306540 0.000000 15 H 4.283789 4.814218 3.120754 2.497062 0.000000 16 H 3.702240 3.837401 2.089927 3.326983 2.254009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313809 -0.601619 -0.296659 2 6 0 0.502112 -1.394341 0.487786 3 6 0 -1.421004 -0.786984 -0.221672 4 6 0 -1.488704 0.591068 -0.286353 5 6 0 0.256924 1.418047 0.529373 6 6 0 1.201139 0.804241 -0.271026 7 1 0 1.941669 -1.055423 -1.063481 8 1 0 0.463983 -2.465686 0.344160 9 1 0 -1.239760 -1.378218 -1.110204 10 1 0 -1.332200 1.103869 -1.228470 11 1 0 0.061946 2.478972 0.446253 12 1 0 1.747343 1.382547 -1.014828 13 1 0 -0.028785 1.003091 1.491400 14 1 0 -2.071484 1.155970 0.431147 15 1 0 -1.893484 -1.329901 0.586329 16 1 0 0.165119 -1.077701 1.468998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993417 3.8588700 2.4521736 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0121098385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 0.003415 -0.001478 0.031915 Ang= 3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113030828115 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001278090 0.000041164 0.000437211 2 6 -0.000666885 0.000202687 -0.000250127 3 6 0.000139272 0.000609914 -0.000329528 4 6 0.000108500 -0.000620691 0.000248441 5 6 0.000317916 0.001178941 -0.000621111 6 6 -0.000598176 -0.001011142 0.001009014 7 1 -0.000100671 -0.000286420 -0.000304837 8 1 0.000056120 0.000212440 0.000269219 9 1 -0.000132423 0.000080415 -0.000175487 10 1 -0.000149316 -0.000107013 0.000027243 11 1 -0.000139452 0.000097160 -0.000142228 12 1 -0.000038789 0.000075465 -0.000113450 13 1 -0.000049295 -0.000245028 -0.000087691 14 1 0.000186632 0.000161444 0.000297406 15 1 0.000062475 -0.000206999 -0.000127614 16 1 -0.000273998 -0.000182337 -0.000136462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278090 RMS 0.000420376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050790 RMS 0.000186543 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08850 0.00101 0.00684 0.00920 0.01058 Eigenvalues --- 0.01661 0.01775 0.01848 0.02272 0.02336 Eigenvalues --- 0.02449 0.02714 0.02788 0.03419 0.03791 Eigenvalues --- 0.04785 0.05013 0.05369 0.05925 0.06687 Eigenvalues --- 0.06999 0.07437 0.08700 0.08875 0.09613 Eigenvalues --- 0.10138 0.10240 0.11169 0.24188 0.24299 Eigenvalues --- 0.24362 0.24415 0.24511 0.24699 0.25344 Eigenvalues --- 0.25996 0.26357 0.26757 0.42240 0.44521 Eigenvalues --- 0.48347 0.54560 Eigenvectors required to have negative eigenvalues: R10 R4 D27 D25 D6 1 0.59049 0.58972 -0.20049 0.16617 0.16459 D3 D42 D43 R7 A12 1 0.14097 -0.13094 -0.12462 -0.11801 -0.11489 RFO step: Lambda0=1.748547852D-06 Lambda=-4.33717080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05869594 RMS(Int)= 0.00184512 Iteration 2 RMS(Cart)= 0.00230373 RMS(Int)= 0.00064446 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00064446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 -0.00080 0.00000 -0.00209 -0.00195 2.60465 R2 2.66565 0.00043 0.00000 0.00264 0.00315 2.66880 R3 2.05986 0.00003 0.00000 -0.00077 -0.00077 2.05908 R4 4.04003 -0.00013 0.00000 -0.05848 -0.05863 3.98140 R5 2.04393 -0.00002 0.00000 0.00139 0.00139 2.04533 R6 2.04981 0.00000 0.00000 0.00192 0.00192 2.05173 R7 2.61014 -0.00009 0.00000 0.00311 0.00259 2.61274 R8 2.04571 0.00009 0.00000 0.00220 0.00220 2.04791 R9 2.04480 0.00003 0.00000 0.00201 0.00201 2.04681 R10 3.96236 0.00018 0.00000 0.03214 0.03194 3.99430 R11 2.04845 0.00003 0.00000 -0.00108 -0.00108 2.04737 R12 2.04715 0.00003 0.00000 -0.00107 -0.00107 2.04609 R13 2.61093 -0.00105 0.00000 -0.00740 -0.00701 2.60391 R14 2.04448 0.00014 0.00000 0.00061 0.00061 2.04509 R15 2.05217 -0.00002 0.00000 0.00009 0.00009 2.05226 R16 2.05800 0.00014 0.00000 0.00238 0.00238 2.06037 A1 2.11231 -0.00018 0.00000 -0.00859 -0.00914 2.10317 A2 2.09413 0.00012 0.00000 0.00479 0.00496 2.09909 A3 2.06430 0.00004 0.00000 0.00085 0.00098 2.06528 A4 1.74909 0.00007 0.00000 -0.00163 -0.00289 1.74620 A5 2.11120 -0.00012 0.00000 -0.00234 -0.00201 2.10919 A6 2.12881 0.00008 0.00000 0.00093 0.00073 2.12954 A7 1.77789 0.00008 0.00000 -0.00213 -0.00133 1.77656 A8 1.50855 -0.00013 0.00000 0.01803 0.01818 1.52673 A9 1.98047 0.00003 0.00000 -0.00359 -0.00368 1.97679 A10 1.92098 -0.00005 0.00000 -0.00611 -0.00919 1.91179 A11 1.53740 0.00015 0.00000 0.04543 0.04686 1.58426 A12 1.57324 0.00001 0.00000 -0.01085 -0.00968 1.56356 A13 2.11142 0.00000 0.00000 -0.00750 -0.00765 2.10377 A14 2.11082 -0.00008 0.00000 -0.00302 -0.00283 2.10799 A15 1.99542 0.00004 0.00000 0.00031 0.00012 1.99554 A16 1.91184 -0.00006 0.00000 0.01532 0.01219 1.92403 A17 2.10087 -0.00001 0.00000 0.00296 0.00319 2.10406 A18 2.11252 0.00001 0.00000 -0.00092 -0.00082 2.11170 A19 1.60214 -0.00004 0.00000 -0.03913 -0.03787 1.56427 A20 1.55533 0.00003 0.00000 0.00488 0.00625 1.56158 A21 1.98955 0.00003 0.00000 0.00554 0.00532 1.99487 A22 1.73996 0.00000 0.00000 0.00244 0.00125 1.74121 A23 1.77913 0.00002 0.00000 0.00691 0.00773 1.78687 A24 1.54569 -0.00013 0.00000 -0.02466 -0.02465 1.52104 A25 2.11099 0.00005 0.00000 0.00588 0.00603 2.11702 A26 2.12144 -0.00004 0.00000 -0.00239 -0.00249 2.11896 A27 1.97725 0.00003 0.00000 0.00201 0.00197 1.97922 A28 2.10352 0.00019 0.00000 0.00629 0.00605 2.10957 A29 2.06777 -0.00011 0.00000 -0.00390 -0.00392 2.06385 A30 2.09729 -0.00006 0.00000 0.00036 0.00043 2.09772 D1 1.02140 0.00007 0.00000 0.01589 0.01514 1.03654 D2 2.95166 0.00018 0.00000 0.01113 0.01062 2.96228 D3 -0.58737 0.00016 0.00000 -0.00484 -0.00494 -0.59232 D4 -1.94845 0.00017 0.00000 0.03598 0.03562 -1.91283 D5 -0.01819 0.00027 0.00000 0.03121 0.03110 0.01291 D6 2.72596 0.00026 0.00000 0.01525 0.01553 2.74149 D7 -0.01721 0.00008 0.00000 0.03757 0.03761 0.02039 D8 -2.97628 0.00001 0.00000 0.02052 0.02093 -2.95534 D9 2.95550 0.00000 0.00000 0.01822 0.01793 2.97343 D10 -0.00357 -0.00008 0.00000 0.00117 0.00125 -0.00231 D11 -0.81799 -0.00023 0.00000 -0.11628 -0.11599 -0.93398 D12 1.31853 -0.00017 0.00000 -0.10688 -0.10656 1.21196 D13 -2.96908 -0.00013 0.00000 -0.10674 -0.10666 -3.07574 D14 -2.99779 -0.00016 0.00000 -0.11234 -0.11224 -3.11002 D15 -0.86127 -0.00010 0.00000 -0.10294 -0.10281 -0.96407 D16 1.13431 -0.00006 0.00000 -0.10281 -0.10290 1.03141 D17 1.30886 -0.00016 0.00000 -0.11226 -0.11216 1.19670 D18 -2.83781 -0.00011 0.00000 -0.10287 -0.10273 -2.94054 D19 -0.84223 -0.00007 0.00000 -0.10273 -0.10282 -0.94505 D20 -0.10113 0.00021 0.00000 0.13008 0.13020 0.02907 D21 1.71877 0.00011 0.00000 0.09261 0.09224 1.81101 D22 -1.86760 0.00021 0.00000 0.11388 0.11428 -1.75331 D23 -1.85066 0.00006 0.00000 0.08051 0.08105 -1.76961 D24 -0.03076 -0.00005 0.00000 0.04304 0.04308 0.01232 D25 2.66606 0.00005 0.00000 0.06431 0.06513 2.73119 D26 1.69351 0.00015 0.00000 0.11046 0.11019 1.80369 D27 -2.76978 0.00005 0.00000 0.07299 0.07223 -2.69756 D28 -0.07296 0.00014 0.00000 0.09426 0.09427 0.02131 D29 0.99487 -0.00021 0.00000 -0.11012 -0.11025 0.88463 D30 -3.11175 -0.00015 0.00000 -0.10039 -0.10044 3.07099 D31 -1.13063 -0.00015 0.00000 -0.10330 -0.10340 -1.23403 D32 -1.15576 -0.00016 0.00000 -0.10008 -0.10014 -1.25590 D33 1.02080 -0.00010 0.00000 -0.09035 -0.09033 0.93046 D34 3.00192 -0.00010 0.00000 -0.09326 -0.09330 2.90862 D35 3.13813 -0.00020 0.00000 -0.10587 -0.10582 3.03231 D36 -0.96849 -0.00014 0.00000 -0.09614 -0.09601 -1.06450 D37 1.01263 -0.00013 0.00000 -0.09905 -0.09897 0.91366 D38 -1.05454 -0.00003 0.00000 0.00847 0.00933 -1.04521 D39 1.90144 0.00004 0.00000 0.02539 0.02589 1.92732 D40 -2.97981 -0.00007 0.00000 -0.00415 -0.00362 -2.98342 D41 -0.02383 0.00000 0.00000 0.01277 0.01294 -0.01089 D42 0.59132 -0.00019 0.00000 -0.01994 -0.01977 0.57154 D43 -2.73589 -0.00012 0.00000 -0.00303 -0.00322 -2.73911 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.196168 0.001800 NO RMS Displacement 0.058637 0.001200 NO Predicted change in Energy=-2.788260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638675 0.944721 -0.341834 2 6 0 1.337180 0.047900 0.437636 3 6 0 0.546791 -1.764701 -0.289452 4 6 0 -0.833493 -1.728991 -0.217835 5 6 0 -1.478806 0.139994 0.529263 6 6 0 -0.772603 0.980857 -0.303154 7 1 0 1.149174 1.507925 -1.122515 8 1 0 2.399694 -0.101251 0.295240 9 1 0 1.052858 -1.622208 -1.237088 10 1 0 -1.427331 -1.569460 -1.109858 11 1 0 -2.555786 0.057208 0.462543 12 1 0 -1.294473 1.573076 -1.055276 13 1 0 -1.081292 -0.168541 1.491659 14 1 0 -1.362927 -2.222428 0.587491 15 1 0 1.126346 -2.304637 0.449293 16 1 0 0.990309 -0.251300 1.421997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378321 0.000000 3 C 2.711485 2.106869 0.000000 4 C 3.054732 2.880765 1.382602 0.000000 5 C 2.426957 2.818981 2.898483 2.113691 0.000000 6 C 1.412270 2.422883 3.046158 2.711874 1.377930 7 H 1.089620 2.145015 3.430297 3.902183 3.392033 8 H 2.145020 1.082340 2.557769 3.655993 3.893036 9 H 2.749937 2.382184 1.083708 2.146765 3.554529 10 H 3.343553 3.557121 2.146705 1.083420 2.368882 11 H 3.411639 3.893057 3.675709 2.572881 1.082216 12 H 2.154273 3.388296 3.888122 3.437653 2.144404 13 H 2.749424 2.647039 2.893222 2.327827 1.086010 14 H 3.860167 3.530924 2.150713 1.082743 2.365979 15 H 3.379650 2.361995 1.083125 2.148813 3.573435 16 H 2.159910 1.085728 2.327262 2.863367 2.654546 6 7 8 9 10 6 C 0.000000 7 H 2.154618 0.000000 8 H 3.404777 2.482595 0.000000 9 H 3.313682 3.133709 2.544662 0.000000 10 H 2.753826 4.013581 4.333135 2.484011 0.000000 11 H 2.149224 4.282957 4.960835 4.327991 2.528222 12 H 1.090302 2.445440 4.274826 3.968988 3.145817 13 H 2.153546 3.823535 3.681469 3.756835 2.974930 14 H 3.376799 4.811476 4.329217 3.086320 1.819756 15 H 3.868677 4.123922 2.549521 1.820712 3.081023 16 H 2.757211 3.097523 1.810653 2.992329 3.740697 11 12 13 14 15 11 H 0.000000 12 H 2.488482 0.000000 13 H 1.812229 3.092823 0.000000 14 H 2.575901 4.136330 2.261700 0.000000 15 H 4.374539 4.812563 3.243933 2.494462 0.000000 16 H 3.686532 3.832161 2.074423 3.181111 2.276149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243872 -0.737956 -0.277489 2 6 0 0.340433 -1.412179 0.515600 3 6 0 -1.466471 -0.660327 -0.264601 4 6 0 -1.439266 0.721857 -0.244248 5 6 0 0.415909 1.405763 0.502939 6 6 0 1.271780 0.673972 -0.291202 7 1 0 1.820346 -1.273904 -1.030953 8 1 0 0.199019 -2.480142 0.411117 9 1 0 -1.308433 -1.200593 -1.190646 10 1 0 -1.270946 1.282889 -1.155682 11 1 0 0.328155 2.478985 0.394847 12 1 0 1.871245 1.170894 -1.054399 13 1 0 0.096579 1.042656 1.475359 14 1 0 -1.946416 1.278064 0.534060 15 1 0 -2.013164 -1.215081 0.488084 16 1 0 0.026077 -1.030557 1.482218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4014566 3.8790487 2.4612368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1162330434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998793 0.003294 0.000148 0.049016 Ang= 5.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112908720339 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002742089 0.000415379 -0.001534962 2 6 0.001710036 -0.001918249 0.000720436 3 6 -0.000305165 0.000292309 0.000564937 4 6 -0.000389647 0.000171224 -0.000382707 5 6 -0.000027100 -0.001530316 0.001305245 6 6 0.001385033 0.002972373 -0.001021079 7 1 0.000014047 0.000072355 0.000159032 8 1 0.000175821 0.000239815 0.000232008 9 1 0.000016955 -0.000196576 0.000213209 10 1 -0.000069401 -0.000184055 -0.000008814 11 1 0.000376380 -0.000012352 -0.000275060 12 1 0.000114230 -0.000287302 0.000021080 13 1 -0.000417944 -0.000026418 0.000336105 14 1 0.000162505 -0.000440437 -0.000229683 15 1 0.000093376 0.000030520 -0.000192845 16 1 -0.000097037 0.000401729 0.000093098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972373 RMS 0.000856782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238822 RMS 0.000400058 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08714 0.00160 0.00625 0.01013 0.01138 Eigenvalues --- 0.01648 0.01730 0.01857 0.02188 0.02383 Eigenvalues --- 0.02466 0.02752 0.02818 0.03393 0.03824 Eigenvalues --- 0.04768 0.05076 0.05392 0.05927 0.06677 Eigenvalues --- 0.06996 0.07510 0.08720 0.08963 0.09593 Eigenvalues --- 0.10051 0.10237 0.11540 0.24184 0.24306 Eigenvalues --- 0.24362 0.24422 0.24520 0.24696 0.25344 Eigenvalues --- 0.25993 0.26354 0.26764 0.42250 0.44464 Eigenvalues --- 0.48423 0.54693 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D25 D6 1 0.58491 0.58316 -0.21025 0.16925 0.15995 D42 D3 D43 R7 A12 1 -0.14547 0.13154 -0.12750 -0.11878 -0.11770 RFO step: Lambda0=3.275879154D-06 Lambda=-1.14870579D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01037825 RMS(Int)= 0.00006375 Iteration 2 RMS(Cart)= 0.00007686 RMS(Int)= 0.00002808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60465 0.00224 0.00000 0.00452 0.00452 2.60917 R2 2.66880 -0.00119 0.00000 -0.00328 -0.00326 2.66555 R3 2.05908 -0.00007 0.00000 0.00011 0.00011 2.05920 R4 3.98140 0.00004 0.00000 0.01506 0.01506 3.99646 R5 2.04533 0.00011 0.00000 -0.00047 -0.00047 2.04485 R6 2.05173 0.00000 0.00000 -0.00013 -0.00013 2.05160 R7 2.61274 0.00006 0.00000 -0.00042 -0.00045 2.61229 R8 2.04791 -0.00020 0.00000 -0.00064 -0.00064 2.04727 R9 2.04681 -0.00010 0.00000 -0.00035 -0.00035 2.04646 R10 3.99430 0.00030 0.00000 0.00015 0.00013 3.99443 R11 2.04737 0.00002 0.00000 -0.00035 -0.00035 2.04702 R12 2.04609 -0.00005 0.00000 0.00026 0.00026 2.04634 R13 2.60391 0.00205 0.00000 0.00403 0.00406 2.60797 R14 2.04509 -0.00036 0.00000 -0.00025 -0.00025 2.04484 R15 2.05226 0.00015 0.00000 -0.00113 -0.00113 2.05114 R16 2.06037 -0.00023 0.00000 -0.00131 -0.00131 2.05907 A1 2.10317 0.00027 0.00000 0.00310 0.00304 2.10621 A2 2.09909 -0.00013 0.00000 -0.00221 -0.00220 2.09689 A3 2.06528 -0.00011 0.00000 0.00059 0.00061 2.06589 A4 1.74620 -0.00019 0.00000 -0.00399 -0.00403 1.74217 A5 2.10919 0.00012 0.00000 0.00028 0.00032 2.10951 A6 2.12954 -0.00028 0.00000 -0.00343 -0.00345 2.12609 A7 1.77656 0.00029 0.00000 0.00660 0.00660 1.78316 A8 1.52673 0.00024 0.00000 0.00115 0.00117 1.52789 A9 1.97679 0.00003 0.00000 0.00178 0.00177 1.97856 A10 1.91179 0.00045 0.00000 0.00843 0.00836 1.92015 A11 1.58426 -0.00024 0.00000 -0.01094 -0.01091 1.57335 A12 1.56356 -0.00013 0.00000 -0.00439 -0.00439 1.55917 A13 2.10377 -0.00003 0.00000 0.00361 0.00361 2.10737 A14 2.10799 0.00007 0.00000 0.00210 0.00213 2.11012 A15 1.99554 -0.00010 0.00000 -0.00355 -0.00359 1.99195 A16 1.92403 -0.00037 0.00000 -0.00981 -0.00989 1.91414 A17 2.10406 0.00012 0.00000 0.00084 0.00086 2.10492 A18 2.11170 -0.00019 0.00000 -0.00466 -0.00463 2.10707 A19 1.56427 0.00023 0.00000 0.01033 0.01036 1.57463 A20 1.56158 0.00038 0.00000 0.00707 0.00709 1.56867 A21 1.99487 -0.00001 0.00000 0.00132 0.00125 1.99612 A22 1.74121 0.00035 0.00000 0.00582 0.00578 1.74699 A23 1.78687 -0.00021 0.00000 -0.00973 -0.00973 1.77713 A24 1.52104 -0.00001 0.00000 0.00760 0.00753 1.52858 A25 2.11702 -0.00035 0.00000 -0.00833 -0.00831 2.10872 A26 2.11896 0.00037 0.00000 0.00933 0.00927 2.12823 A27 1.97922 -0.00007 0.00000 -0.00192 -0.00189 1.97733 A28 2.10957 -0.00050 0.00000 -0.00434 -0.00439 2.10518 A29 2.06385 0.00023 0.00000 0.00308 0.00307 2.06691 A30 2.09772 0.00021 0.00000 -0.00052 -0.00053 2.09720 D1 1.03654 0.00003 0.00000 0.00307 0.00310 1.03965 D2 2.96228 0.00030 0.00000 0.00854 0.00855 2.97083 D3 -0.59232 -0.00008 0.00000 0.00498 0.00499 -0.58733 D4 -1.91283 -0.00018 0.00000 -0.00599 -0.00596 -1.91879 D5 0.01291 0.00010 0.00000 -0.00053 -0.00052 0.01239 D6 2.74149 -0.00028 0.00000 -0.00409 -0.00408 2.73742 D7 0.02039 -0.00042 0.00000 -0.01742 -0.01741 0.00298 D8 -2.95534 -0.00004 0.00000 -0.00522 -0.00521 -2.96055 D9 2.97343 -0.00022 0.00000 -0.00883 -0.00881 2.96461 D10 -0.00231 0.00016 0.00000 0.00337 0.00339 0.00108 D11 -0.93398 0.00020 0.00000 0.01711 0.01716 -0.91683 D12 1.21196 0.00018 0.00000 0.01839 0.01839 1.23035 D13 -3.07574 0.00008 0.00000 0.01481 0.01485 -3.06089 D14 -3.11002 0.00004 0.00000 0.01593 0.01597 -3.09405 D15 -0.96407 0.00002 0.00000 0.01721 0.01720 -0.94688 D16 1.03141 -0.00008 0.00000 0.01363 0.01366 1.04507 D17 1.19670 -0.00005 0.00000 0.01359 0.01362 1.21032 D18 -2.94054 -0.00007 0.00000 0.01488 0.01485 -2.92569 D19 -0.94505 -0.00017 0.00000 0.01130 0.01131 -0.93374 D20 0.02907 -0.00012 0.00000 -0.02024 -0.02022 0.00885 D21 1.81101 -0.00002 0.00000 -0.01344 -0.01345 1.79755 D22 -1.75331 -0.00025 0.00000 -0.02008 -0.02008 -1.77339 D23 -1.76961 -0.00012 0.00000 -0.01401 -0.01398 -1.78360 D24 0.01232 -0.00002 0.00000 -0.00721 -0.00722 0.00511 D25 2.73119 -0.00025 0.00000 -0.01385 -0.01384 2.71735 D26 1.80369 0.00006 0.00000 -0.01902 -0.01900 1.78470 D27 -2.69756 0.00016 0.00000 -0.01222 -0.01223 -2.70978 D28 0.02131 -0.00007 0.00000 -0.01885 -0.01885 0.00246 D29 0.88463 0.00034 0.00000 0.01899 0.01897 0.90360 D30 3.07099 0.00003 0.00000 0.00864 0.00863 3.07962 D31 -1.23403 -0.00005 0.00000 0.00793 0.00789 -1.22614 D32 -1.25590 0.00020 0.00000 0.01583 0.01586 -1.24004 D33 0.93046 -0.00011 0.00000 0.00549 0.00553 0.93599 D34 2.90862 -0.00019 0.00000 0.00478 0.00479 2.91341 D35 3.03231 0.00022 0.00000 0.01473 0.01471 3.04703 D36 -1.06450 -0.00010 0.00000 0.00439 0.00437 -1.06013 D37 0.91366 -0.00018 0.00000 0.00368 0.00363 0.91729 D38 -1.04521 0.00014 0.00000 0.00126 0.00123 -1.04398 D39 1.92732 -0.00024 0.00000 -0.01085 -0.01085 1.91647 D40 -2.98342 0.00029 0.00000 0.01266 0.01264 -2.97079 D41 -0.01089 -0.00009 0.00000 0.00055 0.00055 -0.01034 D42 0.57154 0.00042 0.00000 0.01576 0.01578 0.58732 D43 -2.73911 0.00004 0.00000 0.00366 0.00369 -2.73541 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.032926 0.001800 NO RMS Displacement 0.010381 0.001200 NO Predicted change in Energy=-5.619056D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637385 0.945054 -0.346950 2 6 0 1.343373 0.052007 0.434343 3 6 0 0.540219 -1.768115 -0.283039 4 6 0 -0.840483 -1.731003 -0.226315 5 6 0 -1.471418 0.137283 0.534877 6 6 0 -0.771699 0.986603 -0.297986 7 1 0 1.144953 1.506421 -1.130941 8 1 0 2.405569 -0.094206 0.288465 9 1 0 1.059778 -1.629884 -1.223594 10 1 0 -1.425080 -1.567589 -1.123502 11 1 0 -2.547908 0.053542 0.463750 12 1 0 -1.299490 1.577317 -1.046149 13 1 0 -1.079361 -0.174471 1.497802 14 1 0 -1.375218 -2.233456 0.570068 15 1 0 1.113450 -2.301340 0.465186 16 1 0 1.000243 -0.239996 1.422094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380714 0.000000 3 C 2.715661 2.114838 0.000000 4 C 3.059400 2.895655 1.382365 0.000000 5 C 2.424286 2.817877 2.888982 2.113761 0.000000 6 C 1.410547 2.425553 3.051201 2.719421 1.380077 7 H 1.089679 2.145880 3.436165 3.904000 3.390412 8 H 2.147159 1.082090 2.570626 3.671642 3.891701 9 H 2.752676 2.378641 1.083371 2.148437 3.552752 10 H 3.342180 3.565712 2.146856 1.083237 2.378857 11 H 3.405602 3.891393 3.662330 2.564390 1.082083 12 H 2.154094 3.391629 3.893428 3.439156 2.145437 13 H 2.757474 2.655538 2.886891 2.335045 1.085414 14 H 3.872262 3.554222 2.147843 1.082878 2.372951 15 H 3.380129 2.364753 1.082941 2.149723 3.554332 16 H 2.159983 1.085660 2.335433 2.885936 2.653036 6 7 8 9 10 6 C 0.000000 7 H 2.153505 0.000000 8 H 3.406921 2.483118 0.000000 9 H 3.325216 3.138829 2.540823 0.000000 10 H 2.762658 4.006827 4.340321 2.487653 0.000000 11 H 2.146104 4.276813 4.958780 4.323939 2.531439 12 H 1.089612 2.446940 4.278159 3.985444 3.148363 13 H 2.160464 3.831875 3.689672 3.755015 2.988568 14 H 3.389179 4.819893 4.353164 3.083946 1.820452 15 H 3.866107 4.128880 2.563638 1.818161 3.083253 16 H 2.757354 3.096595 1.811439 2.989146 3.758291 11 12 13 14 15 11 H 0.000000 12 H 2.481982 0.000000 13 H 1.810493 3.096596 0.000000 14 H 2.572327 4.140034 2.277640 0.000000 15 H 4.353276 4.811485 3.224638 2.491801 0.000000 16 H 3.686999 3.831921 2.082013 3.215998 2.275440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276732 -0.677887 -0.284606 2 6 0 0.410614 -1.401403 0.510840 3 6 0 -1.438452 -0.721116 -0.257732 4 6 0 -1.474046 0.660773 -0.250934 5 6 0 0.347866 1.415774 0.509720 6 6 0 1.244201 0.732284 -0.286543 7 1 0 1.874840 -1.182990 -1.042589 8 1 0 0.321961 -2.474350 0.401997 9 1 0 -1.260013 -1.266007 -1.176942 10 1 0 -1.328535 1.220681 -1.166758 11 1 0 0.209241 2.483148 0.398364 12 1 0 1.817228 1.263270 -1.046114 13 1 0 0.043276 1.042578 1.482384 14 1 0 -2.014916 1.196525 0.519167 15 1 0 -1.951708 -1.294430 0.504266 16 1 0 0.087138 -1.038973 1.481749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015008 3.8637598 2.4563288 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0408324734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.001149 -0.000356 -0.022914 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112868124626 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000235800 -0.000395449 0.000224830 2 6 -0.000288959 0.000155525 -0.000517174 3 6 0.000416827 0.000259274 0.000308135 4 6 0.000584151 0.000647576 0.000252026 5 6 -0.000683240 -0.000639708 -0.000315955 6 6 0.000258680 -0.000030824 0.000242567 7 1 0.000033984 -0.000032713 0.000047775 8 1 -0.000092691 -0.000061267 0.000030233 9 1 -0.000190209 -0.000035545 -0.000024820 10 1 -0.000102508 0.000051595 0.000118065 11 1 -0.000077897 0.000029301 0.000106789 12 1 0.000033627 -0.000024025 0.000016783 13 1 0.000216693 0.000055349 -0.000130283 14 1 -0.000203663 0.000104258 -0.000138429 15 1 -0.000109609 -0.000127540 -0.000048163 16 1 -0.000030987 0.000044192 -0.000172380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683240 RMS 0.000258411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593723 RMS 0.000143081 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08723 -0.00228 0.00530 0.00973 0.01125 Eigenvalues --- 0.01655 0.01716 0.01859 0.02366 0.02404 Eigenvalues --- 0.02615 0.02767 0.03154 0.03415 0.03876 Eigenvalues --- 0.04837 0.05145 0.05442 0.05968 0.06669 Eigenvalues --- 0.07003 0.07498 0.08753 0.09159 0.09611 Eigenvalues --- 0.10061 0.10240 0.11658 0.24180 0.24308 Eigenvalues --- 0.24363 0.24428 0.24527 0.24701 0.25347 Eigenvalues --- 0.25995 0.26358 0.26766 0.42297 0.44547 Eigenvalues --- 0.48480 0.54819 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D25 D6 1 0.58914 0.57353 -0.19690 0.17879 0.17030 D42 D3 D43 D22 R7 1 -0.15408 0.13842 -0.13362 0.12096 -0.11922 RFO step: Lambda0=3.423615585D-06 Lambda=-2.29241047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08413533 RMS(Int)= 0.00386010 Iteration 2 RMS(Cart)= 0.00477564 RMS(Int)= 0.00141534 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00141533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60917 -0.00058 0.00000 -0.01929 -0.01902 2.59015 R2 2.66555 0.00011 0.00000 0.00752 0.00760 2.67315 R3 2.05920 -0.00004 0.00000 0.00093 0.00093 2.06013 R4 3.99646 -0.00041 0.00000 0.03023 0.02953 4.02600 R5 2.04485 -0.00009 0.00000 -0.00423 -0.00423 2.04063 R6 2.05160 -0.00016 0.00000 -0.00492 -0.00492 2.04668 R7 2.61229 -0.00012 0.00000 -0.01351 -0.01368 2.59861 R8 2.04727 -0.00007 0.00000 -0.00319 -0.00319 2.04409 R9 2.04646 -0.00003 0.00000 -0.00257 -0.00257 2.04390 R10 3.99443 -0.00059 0.00000 -0.00390 -0.00324 3.99119 R11 2.04702 -0.00003 0.00000 0.00070 0.00070 2.04772 R12 2.04634 -0.00005 0.00000 -0.00041 -0.00041 2.04594 R13 2.60797 0.00008 0.00000 0.00263 0.00249 2.61046 R14 2.04484 0.00007 0.00000 -0.00123 -0.00123 2.04361 R15 2.05114 -0.00005 0.00000 -0.00251 -0.00251 2.04863 R16 2.05907 -0.00004 0.00000 -0.00092 -0.00092 2.05815 A1 2.10621 0.00007 0.00000 0.02012 0.02025 2.12646 A2 2.09689 -0.00009 0.00000 -0.00828 -0.00851 2.08838 A3 2.06589 0.00002 0.00000 -0.00665 -0.00724 2.05865 A4 1.74217 0.00002 0.00000 0.03556 0.03195 1.77412 A5 2.10951 0.00006 0.00000 0.01230 0.01209 2.12160 A6 2.12609 -0.00006 0.00000 -0.00168 -0.00053 2.12556 A7 1.78316 -0.00005 0.00000 -0.03827 -0.03519 1.74797 A8 1.52789 -0.00003 0.00000 -0.04761 -0.04802 1.47987 A9 1.97856 0.00001 0.00000 0.00688 0.00523 1.98379 A10 1.92015 -0.00018 0.00000 -0.01496 -0.02116 1.89898 A11 1.57335 0.00008 0.00000 -0.04450 -0.04276 1.53059 A12 1.55917 0.00021 0.00000 0.03515 0.03816 1.59733 A13 2.10737 -0.00009 0.00000 -0.00347 -0.00327 2.10410 A14 2.11012 -0.00002 0.00000 -0.00153 -0.00187 2.10826 A15 1.99195 0.00008 0.00000 0.01635 0.01657 2.00852 A16 1.91414 0.00040 0.00000 0.04003 0.03468 1.94882 A17 2.10492 0.00000 0.00000 0.01292 0.01314 2.11806 A18 2.10707 0.00012 0.00000 0.02635 0.02694 2.13400 A19 1.57463 -0.00019 0.00000 -0.00427 -0.00229 1.57234 A20 1.56867 -0.00027 0.00000 -0.06875 -0.06683 1.50185 A21 1.99612 -0.00012 0.00000 -0.03001 -0.03085 1.96528 A22 1.74699 -0.00028 0.00000 -0.02062 -0.02260 1.72439 A23 1.77713 0.00024 0.00000 0.01833 0.02011 1.79724 A24 1.52858 -0.00001 0.00000 -0.00420 -0.00494 1.52363 A25 2.10872 0.00015 0.00000 0.01000 0.01021 2.11893 A26 2.12823 -0.00018 0.00000 -0.02309 -0.02308 2.10515 A27 1.97733 0.00005 0.00000 0.01558 0.01554 1.99287 A28 2.10518 0.00016 0.00000 0.01847 0.01793 2.12311 A29 2.06691 -0.00010 0.00000 -0.01350 -0.01349 2.05342 A30 2.09720 -0.00006 0.00000 -0.00806 -0.00792 2.08927 D1 1.03965 0.00000 0.00000 -0.01159 -0.01518 1.02447 D2 2.97083 -0.00002 0.00000 -0.02879 -0.03097 2.93986 D3 -0.58733 0.00003 0.00000 0.02323 0.02231 -0.56502 D4 -1.91879 -0.00001 0.00000 -0.04401 -0.04608 -1.96488 D5 0.01239 -0.00003 0.00000 -0.06121 -0.06187 -0.04948 D6 2.73742 0.00002 0.00000 -0.00919 -0.00859 2.72882 D7 0.00298 -0.00001 0.00000 -0.06247 -0.06275 -0.05976 D8 -2.96055 0.00003 0.00000 -0.04190 -0.04089 -3.00145 D9 2.96461 -0.00002 0.00000 -0.03085 -0.03255 2.93207 D10 0.00108 0.00003 0.00000 -0.01028 -0.01070 -0.00962 D11 -0.91683 0.00008 0.00000 0.18060 0.17874 -0.73808 D12 1.23035 -0.00002 0.00000 0.15382 0.15364 1.38400 D13 -3.06089 0.00005 0.00000 0.17060 0.16958 -2.89130 D14 -3.09405 0.00002 0.00000 0.16745 0.16670 -2.92736 D15 -0.94688 -0.00008 0.00000 0.14067 0.14160 -0.80527 D16 1.04507 0.00000 0.00000 0.15745 0.15754 1.20261 D17 1.21032 0.00002 0.00000 0.17249 0.17071 1.38103 D18 -2.92569 -0.00008 0.00000 0.14571 0.14561 -2.78008 D19 -0.93374 -0.00001 0.00000 0.16249 0.16155 -0.77219 D20 0.00885 -0.00011 0.00000 -0.18398 -0.18463 -0.17578 D21 1.79755 -0.00008 0.00000 -0.15554 -0.15612 1.64143 D22 -1.77339 -0.00010 0.00000 -0.13751 -0.13700 -1.91039 D23 -1.78360 -0.00005 0.00000 -0.11538 -0.11528 -1.89887 D24 0.00511 -0.00002 0.00000 -0.08694 -0.08677 -0.08166 D25 2.71735 -0.00004 0.00000 -0.06891 -0.06765 2.64970 D26 1.78470 0.00002 0.00000 -0.15050 -0.15188 1.63281 D27 -2.70978 0.00005 0.00000 -0.12205 -0.12337 -2.83316 D28 0.00246 0.00004 0.00000 -0.10403 -0.10426 -0.10180 D29 0.90360 -0.00014 0.00000 0.11406 0.11471 1.01831 D30 3.07962 0.00000 0.00000 0.12373 0.12427 -3.07929 D31 -1.22614 0.00006 0.00000 0.13959 0.14007 -1.08607 D32 -1.24004 -0.00016 0.00000 0.09242 0.09257 -1.14747 D33 0.93599 -0.00001 0.00000 0.10209 0.10212 1.03811 D34 2.91341 0.00004 0.00000 0.11795 0.11793 3.03134 D35 3.04703 -0.00004 0.00000 0.12265 0.12253 -3.11363 D36 -1.06013 0.00010 0.00000 0.13232 0.13209 -0.92804 D37 0.91729 0.00016 0.00000 0.14819 0.14789 1.06518 D38 -1.04398 0.00020 0.00000 0.05135 0.05356 -0.99042 D39 1.91647 0.00015 0.00000 0.02994 0.03077 1.94725 D40 -2.97079 0.00004 0.00000 0.03908 0.04054 -2.93025 D41 -0.01034 -0.00001 0.00000 0.01767 0.01776 0.00742 D42 0.58732 -0.00004 0.00000 0.02824 0.02924 0.61656 D43 -2.73541 -0.00009 0.00000 0.00682 0.00646 -2.72895 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.289277 0.001800 NO RMS Displacement 0.083847 0.001200 NO Predicted change in Energy=-7.835889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612778 0.941577 -0.365164 2 6 0 1.366339 0.070254 0.377549 3 6 0 0.555897 -1.809810 -0.211881 4 6 0 -0.813736 -1.702811 -0.272055 5 6 0 -1.490747 0.116850 0.559354 6 6 0 -0.796479 0.991831 -0.253451 7 1 0 1.082924 1.516296 -1.163372 8 1 0 2.411389 -0.097456 0.163477 9 1 0 1.153245 -1.736257 -1.110661 10 1 0 -1.320795 -1.469085 -1.200747 11 1 0 -2.566674 0.025568 0.499809 12 1 0 -1.338344 1.611004 -0.967036 13 1 0 -1.068288 -0.215452 1.500815 14 1 0 -1.463428 -2.186269 0.446505 15 1 0 1.036316 -2.309689 0.618264 16 1 0 1.073918 -0.228384 1.376705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370650 0.000000 3 C 2.756240 2.130466 0.000000 4 C 3.006060 2.884177 1.375123 0.000000 5 C 2.441255 2.863244 2.914717 2.112049 0.000000 6 C 1.414571 2.434183 3.111245 2.694762 1.381395 7 H 1.090172 2.132088 3.499439 3.841147 3.398531 8 H 2.143374 1.079853 2.552627 3.628813 3.928017 9 H 2.831725 2.350247 1.081684 2.138549 3.635059 10 H 3.201279 3.475812 2.148469 1.083607 2.375295 11 H 3.419966 3.935167 3.691282 2.579895 1.081433 12 H 2.148781 3.390742 3.982509 3.426307 2.141399 13 H 2.765244 2.696435 2.848382 2.328111 1.084087 14 H 3.840944 3.619977 2.157050 1.082663 2.306044 15 H 3.423046 2.414744 1.081583 2.140949 3.503942 16 H 2.148387 1.083054 2.300622 2.907849 2.713809 6 7 8 9 10 6 C 0.000000 7 H 2.152946 0.000000 8 H 3.413326 2.475792 0.000000 9 H 3.461026 3.253740 2.427349 0.000000 10 H 2.688565 3.832982 4.203768 2.490054 0.000000 11 H 2.152825 4.278786 4.990929 4.419891 2.584200 12 H 1.089126 2.431060 4.272867 4.175260 3.088992 13 H 2.146825 3.837259 3.729684 3.750715 2.988944 14 H 3.321909 4.773321 4.411060 3.078027 1.802258 15 H 3.875443 4.220729 2.644169 1.825289 3.093766 16 H 2.764908 3.081555 1.810495 2.909805 3.730582 11 12 13 14 15 11 H 0.000000 12 H 2.484761 0.000000 13 H 1.818039 3.082071 0.000000 14 H 2.472290 4.053767 2.269763 0.000000 15 H 4.295229 4.850156 3.097431 2.508675 0.000000 16 H 3.753312 3.833468 2.145837 3.337171 2.215508 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104734 -0.916341 -0.290471 2 6 0 0.114786 -1.479512 0.472105 3 6 0 -1.601705 -0.404688 -0.189180 4 6 0 -1.271685 0.924447 -0.313486 5 6 0 0.626009 1.337373 0.516574 6 6 0 1.383584 0.469761 -0.246041 7 1 0 1.602593 -1.513497 -1.054681 8 1 0 -0.219408 -2.492791 0.305777 9 1 0 -1.618064 -1.050690 -1.056622 10 1 0 -0.949215 1.339108 -1.261259 11 1 0 0.712408 2.409406 0.403540 12 1 0 2.089899 0.866849 -0.973803 13 1 0 0.219999 1.022764 1.471258 14 1 0 -1.649393 1.679641 0.364140 15 1 0 -2.181424 -0.754757 0.654147 16 1 0 -0.141720 -1.092265 1.450497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787713 3.8700680 2.4316502 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9870216452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994423 0.003206 0.001916 0.105395 Ang= 12.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113930640414 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000901379 0.005315139 -0.000805467 2 6 0.001698031 -0.001969232 0.004050149 3 6 -0.003195452 -0.001118870 -0.002169104 4 6 -0.005169484 -0.005296811 -0.001587243 5 6 0.006316533 0.008526162 -0.000230882 6 6 -0.003609447 -0.003460279 0.000059499 7 1 -0.000593415 -0.000136341 -0.001210645 8 1 0.001489167 0.001325710 0.000502431 9 1 0.001217720 0.000267466 -0.000181744 10 1 0.001283870 -0.000898852 -0.001623801 11 1 0.000424129 0.000495350 0.000164019 12 1 -0.000447327 0.000190680 -0.000797432 13 1 -0.000788578 -0.001398130 0.001066855 14 1 0.001444860 -0.001349993 0.001423722 15 1 0.000866789 -0.000460546 -0.000363899 16 1 -0.000036016 -0.000031453 0.001703543 ------------------------------------------------------------------- Cartesian Forces: Max 0.008526162 RMS 0.002465247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005200831 RMS 0.001390202 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09132 0.00146 0.00571 0.00956 0.01044 Eigenvalues --- 0.01673 0.01740 0.01840 0.02370 0.02434 Eigenvalues --- 0.02654 0.02743 0.03388 0.03526 0.03876 Eigenvalues --- 0.04890 0.05106 0.05528 0.06189 0.06623 Eigenvalues --- 0.07008 0.07478 0.08850 0.09482 0.09616 Eigenvalues --- 0.10213 0.10244 0.11496 0.24182 0.24308 Eigenvalues --- 0.24364 0.24432 0.24530 0.24724 0.25434 Eigenvalues --- 0.26001 0.26356 0.26777 0.42311 0.45037 Eigenvalues --- 0.48605 0.54821 Eigenvectors required to have negative eigenvalues: R10 R4 D27 D25 D6 1 0.59041 0.57167 -0.21446 0.16879 0.16133 D3 D42 A24 D43 R7 1 0.14302 -0.14060 -0.12211 -0.12083 -0.12038 RFO step: Lambda0=2.776195358D-04 Lambda=-1.93217661D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04298970 RMS(Int)= 0.00104370 Iteration 2 RMS(Cart)= 0.00119234 RMS(Int)= 0.00046514 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00046514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59015 0.00485 0.00000 0.01571 0.01575 2.60591 R2 2.67315 -0.00069 0.00000 -0.00713 -0.00730 2.66585 R3 2.06013 0.00056 0.00000 -0.00090 -0.00090 2.05923 R4 4.02600 0.00433 0.00000 -0.00261 -0.00298 4.02302 R5 2.04063 0.00114 0.00000 0.00349 0.00349 2.04411 R6 2.04668 0.00159 0.00000 0.00380 0.00380 2.05048 R7 2.59861 0.00092 0.00000 0.01271 0.01286 2.61147 R8 2.04409 0.00084 0.00000 0.00237 0.00237 2.04646 R9 2.04390 0.00032 0.00000 0.00131 0.00131 2.04520 R10 3.99119 0.00520 0.00000 -0.02022 -0.01972 3.97148 R11 2.04772 0.00060 0.00000 0.00079 0.00079 2.04851 R12 2.04594 0.00068 0.00000 0.00087 0.00087 2.04681 R13 2.61046 -0.00394 0.00000 -0.00336 -0.00357 2.60689 R14 2.04361 -0.00047 0.00000 0.00140 0.00140 2.04501 R15 2.04863 0.00105 0.00000 0.00379 0.00379 2.05242 R16 2.05815 0.00085 0.00000 0.00122 0.00122 2.05937 A1 2.12646 -0.00136 0.00000 -0.01940 -0.01928 2.10718 A2 2.08838 0.00143 0.00000 0.00967 0.00962 2.09800 A3 2.05865 -0.00009 0.00000 0.00749 0.00722 2.06587 A4 1.77412 -0.00047 0.00000 -0.02509 -0.02594 1.74818 A5 2.12160 -0.00061 0.00000 -0.00942 -0.00962 2.11198 A6 2.12556 0.00032 0.00000 -0.00030 0.00023 2.12579 A7 1.74797 0.00100 0.00000 0.02636 0.02736 1.77533 A8 1.47987 0.00069 0.00000 0.03933 0.03887 1.51874 A9 1.98379 -0.00008 0.00000 -0.00263 -0.00357 1.98022 A10 1.89898 0.00145 0.00000 0.02343 0.02187 1.92086 A11 1.53059 -0.00022 0.00000 0.01462 0.01482 1.54541 A12 1.59733 -0.00130 0.00000 -0.02111 -0.02029 1.57704 A13 2.10410 0.00053 0.00000 0.00485 0.00489 2.10900 A14 2.10826 -0.00003 0.00000 0.00232 0.00218 2.11044 A15 2.00852 -0.00054 0.00000 -0.01483 -0.01482 1.99370 A16 1.94882 -0.00365 0.00000 -0.03696 -0.03790 1.91092 A17 2.11806 -0.00020 0.00000 -0.01857 -0.01840 2.09966 A18 2.13400 -0.00122 0.00000 -0.02107 -0.02072 2.11329 A19 1.57234 0.00178 0.00000 0.02470 0.02478 1.59712 A20 1.50185 0.00298 0.00000 0.05406 0.05417 1.55601 A21 1.96528 0.00126 0.00000 0.02828 0.02711 1.99238 A22 1.72439 0.00245 0.00000 0.01539 0.01477 1.73916 A23 1.79724 -0.00167 0.00000 -0.01825 -0.01788 1.77936 A24 1.52363 -0.00017 0.00000 0.01697 0.01670 1.54034 A25 2.11893 -0.00126 0.00000 -0.00717 -0.00710 2.11182 A26 2.10515 0.00141 0.00000 0.01734 0.01716 2.12231 A27 1.99287 -0.00036 0.00000 -0.01508 -0.01501 1.97786 A28 2.12311 -0.00053 0.00000 -0.01687 -0.01707 2.10604 A29 2.05342 0.00053 0.00000 0.01331 0.01332 2.06674 A30 2.08927 0.00015 0.00000 0.00722 0.00716 2.09643 D1 1.02447 0.00026 0.00000 0.01274 0.01130 1.03577 D2 2.93986 0.00092 0.00000 0.02339 0.02267 2.96253 D3 -0.56502 -0.00034 0.00000 -0.01860 -0.01898 -0.58400 D4 -1.96488 0.00049 0.00000 0.02953 0.02854 -1.93633 D5 -0.04948 0.00114 0.00000 0.04018 0.03991 -0.00957 D6 2.72882 -0.00012 0.00000 -0.00181 -0.00174 2.72708 D7 -0.05976 0.00037 0.00000 0.03234 0.03193 -0.02784 D8 -3.00145 -0.00048 0.00000 0.01060 0.01063 -2.99082 D9 2.93207 0.00028 0.00000 0.01606 0.01525 2.94732 D10 -0.00962 -0.00057 0.00000 -0.00568 -0.00605 -0.01566 D11 -0.73808 -0.00078 0.00000 -0.09197 -0.09273 -0.83082 D12 1.38400 -0.00006 0.00000 -0.07750 -0.07763 1.30637 D13 -2.89130 -0.00056 0.00000 -0.09152 -0.09183 -2.98314 D14 -2.92736 -0.00033 0.00000 -0.08258 -0.08282 -3.01018 D15 -0.80527 0.00039 0.00000 -0.06811 -0.06772 -0.87299 D16 1.20261 -0.00011 0.00000 -0.08213 -0.08192 1.12069 D17 1.38103 -0.00033 0.00000 -0.08544 -0.08631 1.29472 D18 -2.78008 0.00039 0.00000 -0.07097 -0.07120 -2.85128 D19 -0.77219 -0.00012 0.00000 -0.08499 -0.08541 -0.85760 D20 -0.17578 0.00152 0.00000 0.08364 0.08328 -0.09250 D21 1.64143 0.00108 0.00000 0.07836 0.07835 1.71978 D22 -1.91039 0.00089 0.00000 0.05084 0.05082 -1.85957 D23 -1.89887 0.00062 0.00000 0.04817 0.04800 -1.85087 D24 -0.08166 0.00018 0.00000 0.04290 0.04307 -0.03860 D25 2.64970 -0.00001 0.00000 0.01537 0.01554 2.66524 D26 1.63281 0.00087 0.00000 0.07439 0.07389 1.70670 D27 -2.83316 0.00043 0.00000 0.06911 0.06895 -2.76420 D28 -0.10180 0.00024 0.00000 0.04159 0.04143 -0.06037 D29 1.01831 0.00110 0.00000 -0.03177 -0.03138 0.98693 D30 -3.07929 0.00010 0.00000 -0.03995 -0.03972 -3.11902 D31 -1.08607 -0.00039 0.00000 -0.05247 -0.05235 -1.13842 D32 -1.14747 0.00145 0.00000 -0.01304 -0.01245 -1.15992 D33 1.03811 0.00045 0.00000 -0.02122 -0.02079 1.01732 D34 3.03134 -0.00004 0.00000 -0.03373 -0.03342 2.99792 D35 -3.11363 0.00040 0.00000 -0.03810 -0.03846 3.13110 D36 -0.92804 -0.00060 0.00000 -0.04628 -0.04680 -0.97484 D37 1.06518 -0.00109 0.00000 -0.05880 -0.05943 1.00575 D38 -0.99042 -0.00227 0.00000 -0.05544 -0.05506 -1.04548 D39 1.94725 -0.00137 0.00000 -0.03266 -0.03277 1.91447 D40 -2.93025 -0.00145 0.00000 -0.04095 -0.04055 -2.97080 D41 0.00742 -0.00055 0.00000 -0.01817 -0.01827 -0.01084 D42 0.61656 -0.00075 0.00000 -0.02325 -0.02289 0.59367 D43 -2.72895 0.00015 0.00000 -0.00047 -0.00061 -2.72956 Item Value Threshold Converged? Maximum Force 0.005201 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.147814 0.001800 NO RMS Displacement 0.043116 0.001200 NO Predicted change in Energy=-9.511221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626936 0.944483 -0.363329 2 6 0 1.353530 0.066961 0.413599 3 6 0 0.536192 -1.784611 -0.246566 4 6 0 -0.843970 -1.715881 -0.258936 5 6 0 -1.461737 0.121696 0.552523 6 6 0 -0.780891 0.983554 -0.282152 7 1 0 1.115328 1.505120 -1.159944 8 1 0 2.410511 -0.085725 0.241697 9 1 0 1.105514 -1.678068 -1.161596 10 1 0 -1.373478 -1.518059 -1.183922 11 1 0 -2.539522 0.036110 0.506133 12 1 0 -1.325809 1.584596 -1.009761 13 1 0 -1.045675 -0.196421 1.503992 14 1 0 -1.436057 -2.227366 0.490046 15 1 0 1.059977 -2.305592 0.544349 16 1 0 1.033464 -0.212630 1.411976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378987 0.000000 3 C 2.733098 2.128891 0.000000 4 C 3.041710 2.908580 1.381928 0.000000 5 C 2.424524 2.819224 2.874765 2.101616 0.000000 6 C 1.410706 2.424864 3.065732 2.700272 1.379505 7 H 1.089695 2.145013 3.462945 3.876275 3.389347 8 H 2.146748 1.081698 2.576371 3.674193 3.890237 9 H 2.782812 2.363869 1.082940 2.148654 3.573252 10 H 3.277063 3.535666 2.143951 1.084025 2.389943 11 H 3.406987 3.894274 3.652616 2.555328 1.082173 12 H 2.154259 3.392349 3.924420 3.418926 2.144594 13 H 2.754302 2.648492 2.844135 2.336099 1.086093 14 H 3.878765 3.612697 2.151371 1.083125 2.350033 15 H 3.402117 2.394217 1.082274 2.148963 3.500119 16 H 2.157750 1.085067 2.338626 2.928561 2.660162 6 7 8 9 10 6 C 0.000000 7 H 2.153647 0.000000 8 H 3.406291 2.484529 0.000000 9 H 3.378783 3.183203 2.491546 0.000000 10 H 2.724411 3.915908 4.289818 2.484251 0.000000 11 H 2.147517 4.276883 4.958588 4.359589 2.575148 12 H 1.089772 2.447043 4.279744 4.071776 3.107905 13 H 2.157026 3.829064 3.681150 3.732057 3.013148 14 H 3.366830 4.812846 4.409580 3.080461 1.819121 15 H 3.858806 4.174830 2.615980 1.818270 3.086880 16 H 2.755505 3.093888 1.811607 2.962427 3.773089 11 12 13 14 15 11 H 0.000000 12 H 2.483715 0.000000 13 H 1.811456 3.093453 0.000000 14 H 2.518178 4.097881 2.303307 0.000000 15 H 4.294348 4.820871 3.131021 2.497850 0.000000 16 H 3.694408 3.828969 2.081237 3.317778 2.265828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286769 -0.649690 -0.299573 2 6 0 0.447955 -1.405144 0.492440 3 6 0 -1.443753 -0.739622 -0.222192 4 6 0 -1.467648 0.640654 -0.285385 5 6 0 0.311387 1.410565 0.526441 6 6 0 1.229963 0.759577 -0.270720 7 1 0 1.891324 -1.127787 -1.069879 8 1 0 0.369282 -2.475604 0.358287 9 1 0 -1.284924 -1.333461 -1.113756 10 1 0 -1.291371 1.148205 -1.226888 11 1 0 0.154375 2.477674 0.438560 12 1 0 1.804379 1.316985 -1.010278 13 1 0 0.007071 1.008950 1.488571 14 1 0 -2.029386 1.223726 0.434085 15 1 0 -1.940707 -1.268230 0.580882 16 1 0 0.131921 -1.068490 1.474354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027204 3.8654073 2.4570165 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0581478376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993522 -0.004289 -0.001722 -0.113546 Ang= -13.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113003237372 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000250409 0.000812351 0.000583634 2 6 0.000206877 -0.000780969 -0.000108751 3 6 0.000075241 0.000428472 -0.000287081 4 6 0.000245872 -0.000059536 0.000302642 5 6 -0.000595639 -0.000683516 0.000670297 6 6 0.000167278 0.000992532 -0.000994059 7 1 -0.000036268 -0.000247835 -0.000185320 8 1 0.000078794 0.000167419 0.000209736 9 1 -0.000123837 0.000165289 -0.000076684 10 1 -0.000231342 -0.000296486 0.000133108 11 1 -0.000026683 0.000217626 0.000011874 12 1 0.000090733 -0.000236205 -0.000222732 13 1 -0.000144757 -0.000252542 -0.000057860 14 1 0.000197122 0.000171277 0.000168494 15 1 0.000004843 -0.000081180 -0.000046270 16 1 -0.000158641 -0.000316696 -0.000101029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994059 RMS 0.000362327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267587 RMS 0.000201179 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08962 0.00028 0.00820 0.00897 0.01101 Eigenvalues --- 0.01656 0.01814 0.01954 0.02373 0.02444 Eigenvalues --- 0.02685 0.02742 0.03390 0.03603 0.03975 Eigenvalues --- 0.04956 0.05101 0.05536 0.06147 0.06656 Eigenvalues --- 0.07037 0.07564 0.08874 0.09558 0.09678 Eigenvalues --- 0.10168 0.10277 0.11535 0.24181 0.24308 Eigenvalues --- 0.24364 0.24433 0.24536 0.24726 0.25459 Eigenvalues --- 0.26002 0.26368 0.26774 0.42343 0.44998 Eigenvalues --- 0.48765 0.54946 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D25 D6 1 0.57882 0.57615 -0.21171 0.17146 0.17141 D3 D42 D43 A24 R7 1 0.14843 -0.14158 -0.12917 -0.12297 -0.12139 RFO step: Lambda0=4.469666627D-07 Lambda=-6.32885339D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09027779 RMS(Int)= 0.00424396 Iteration 2 RMS(Cart)= 0.00523991 RMS(Int)= 0.00146034 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00146033 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60591 0.00044 0.00000 0.00960 0.01007 2.61597 R2 2.66585 0.00033 0.00000 0.00043 0.00149 2.66734 R3 2.05923 -0.00001 0.00000 -0.00087 -0.00087 2.05836 R4 4.02302 -0.00033 0.00000 -0.11225 -0.11256 3.91046 R5 2.04411 0.00002 0.00000 0.00139 0.00139 2.04551 R6 2.05048 0.00004 0.00000 0.00273 0.00273 2.05320 R7 2.61147 -0.00007 0.00000 -0.00120 -0.00227 2.60920 R8 2.04646 0.00002 0.00000 0.00255 0.00255 2.04901 R9 2.04520 0.00001 0.00000 0.00349 0.00349 2.04869 R10 3.97148 0.00001 0.00000 0.09838 0.09797 4.06945 R11 2.04851 -0.00005 0.00000 -0.00481 -0.00481 2.04370 R12 2.04681 -0.00007 0.00000 -0.00371 -0.00371 2.04310 R13 2.60689 0.00127 0.00000 0.00544 0.00607 2.61295 R14 2.04501 0.00001 0.00000 -0.00319 -0.00319 2.04182 R15 2.05242 -0.00003 0.00000 -0.00533 -0.00533 2.04709 R16 2.05937 -0.00003 0.00000 -0.00263 -0.00263 2.05674 A1 2.10718 0.00021 0.00000 0.00689 0.00594 2.11312 A2 2.09800 -0.00016 0.00000 -0.00930 -0.00919 2.08881 A3 2.06587 -0.00008 0.00000 -0.00406 -0.00424 2.06163 A4 1.74818 0.00007 0.00000 0.01102 0.00875 1.75693 A5 2.11198 -0.00012 0.00000 -0.00224 -0.00186 2.11013 A6 2.12579 0.00015 0.00000 -0.01025 -0.01064 2.11515 A7 1.77533 0.00018 0.00000 0.00343 0.00528 1.78061 A8 1.51874 -0.00031 0.00000 0.01540 0.01539 1.53413 A9 1.98022 -0.00001 0.00000 0.00088 0.00062 1.98085 A10 1.92086 0.00012 0.00000 -0.00478 -0.01174 1.90912 A11 1.54541 0.00005 0.00000 0.07589 0.07899 1.62439 A12 1.57704 -0.00013 0.00000 -0.02814 -0.02541 1.55164 A13 2.10900 0.00000 0.00000 -0.01247 -0.01279 2.09620 A14 2.11044 -0.00007 0.00000 -0.00362 -0.00350 2.10694 A15 1.99370 0.00006 0.00000 0.00006 -0.00005 1.99365 A16 1.91092 0.00017 0.00000 0.02395 0.01706 1.92798 A17 2.09966 0.00004 0.00000 0.01994 0.02018 2.11984 A18 2.11329 -0.00002 0.00000 0.00037 0.00042 2.11371 A19 1.59712 -0.00011 0.00000 -0.07477 -0.07166 1.52546 A20 1.55601 -0.00005 0.00000 -0.00358 -0.00053 1.55549 A21 1.99238 -0.00003 0.00000 0.00057 -0.00063 1.99175 A22 1.73916 -0.00004 0.00000 0.00534 0.00226 1.74143 A23 1.77936 0.00014 0.00000 0.00539 0.00747 1.78683 A24 1.54034 -0.00012 0.00000 -0.04519 -0.04482 1.49552 A25 2.11182 0.00004 0.00000 0.00077 0.00107 2.11289 A26 2.12231 0.00000 0.00000 0.00790 0.00764 2.12996 A27 1.97786 -0.00003 0.00000 0.00444 0.00413 1.98199 A28 2.10604 -0.00035 0.00000 -0.00249 -0.00285 2.10319 A29 2.06674 0.00008 0.00000 0.00073 0.00074 2.06748 A30 2.09643 0.00026 0.00000 0.00347 0.00361 2.10005 D1 1.03577 -0.00025 0.00000 0.01289 0.01084 1.04660 D2 2.96253 -0.00002 0.00000 0.02401 0.02283 2.98536 D3 -0.58400 0.00004 0.00000 -0.01030 -0.01065 -0.59465 D4 -1.93633 0.00003 0.00000 0.05814 0.05688 -1.87945 D5 -0.00957 0.00026 0.00000 0.06927 0.06887 0.05930 D6 2.72708 0.00032 0.00000 0.03495 0.03540 2.76248 D7 -0.02784 0.00031 0.00000 0.06689 0.06666 0.03883 D8 -2.99082 0.00031 0.00000 0.05570 0.05647 -2.93435 D9 2.94732 0.00003 0.00000 0.02193 0.02082 2.96814 D10 -0.01566 0.00004 0.00000 0.01074 0.01063 -0.00503 D11 -0.83082 -0.00019 0.00000 -0.15528 -0.15497 -0.98578 D12 1.30637 -0.00014 0.00000 -0.13814 -0.13738 1.16899 D13 -2.98314 -0.00008 0.00000 -0.13772 -0.13781 -3.12095 D14 -3.01018 -0.00015 0.00000 -0.15826 -0.15828 3.11473 D15 -0.87299 -0.00010 0.00000 -0.14112 -0.14069 -1.01369 D16 1.12069 -0.00004 0.00000 -0.14070 -0.14112 0.97956 D17 1.29472 -0.00009 0.00000 -0.16240 -0.16237 1.13235 D18 -2.85128 -0.00004 0.00000 -0.14526 -0.14478 -2.99606 D19 -0.85760 0.00002 0.00000 -0.14485 -0.14521 -1.00281 D20 -0.09250 0.00023 0.00000 0.19250 0.19261 0.10011 D21 1.71978 0.00022 0.00000 0.12457 0.12358 1.84336 D22 -1.85957 0.00018 0.00000 0.18045 0.18130 -1.67827 D23 -1.85087 0.00008 0.00000 0.10604 0.10718 -1.74370 D24 -0.03860 0.00007 0.00000 0.03810 0.03815 -0.00045 D25 2.66524 0.00003 0.00000 0.09398 0.09586 2.76111 D26 1.70670 0.00010 0.00000 0.15145 0.15073 1.85743 D27 -2.76420 0.00010 0.00000 0.08351 0.08170 -2.68250 D28 -0.06037 0.00005 0.00000 0.13939 0.13942 0.07905 D29 0.98693 -0.00017 0.00000 -0.16809 -0.16801 0.81891 D30 -3.11902 -0.00009 0.00000 -0.16335 -0.16331 3.00086 D31 -1.13842 -0.00014 0.00000 -0.16831 -0.16832 -1.30674 D32 -1.15992 -0.00021 0.00000 -0.16330 -0.16319 -1.32311 D33 1.01732 -0.00013 0.00000 -0.15856 -0.15849 0.85883 D34 2.99792 -0.00018 0.00000 -0.16352 -0.16350 2.83441 D35 3.13110 -0.00018 0.00000 -0.16412 -0.16406 2.96704 D36 -0.97484 -0.00010 0.00000 -0.15937 -0.15936 -1.13420 D37 1.00575 -0.00015 0.00000 -0.16434 -0.16437 0.84138 D38 -1.04548 0.00004 0.00000 0.02737 0.02935 -1.01613 D39 1.91447 0.00002 0.00000 0.03846 0.03942 1.95390 D40 -2.97080 -0.00012 0.00000 0.01666 0.01807 -2.95272 D41 -0.01084 -0.00014 0.00000 0.02775 0.02815 0.01730 D42 0.59367 -0.00012 0.00000 -0.02151 -0.02120 0.57247 D43 -2.72956 -0.00014 0.00000 -0.01042 -0.01113 -2.74069 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.290865 0.001800 NO RMS Displacement 0.089940 0.001200 NO Predicted change in Energy=-5.195348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636940 0.941576 -0.328447 2 6 0 1.324598 0.019425 0.441675 3 6 0 0.564636 -1.751601 -0.312013 4 6 0 -0.811144 -1.746361 -0.195331 5 6 0 -1.498793 0.164697 0.520481 6 6 0 -0.773167 1.000704 -0.308050 7 1 0 1.162766 1.493696 -1.106332 8 1 0 2.390672 -0.122455 0.319104 9 1 0 1.028797 -1.606242 -1.281086 10 1 0 -1.449953 -1.598826 -1.055422 11 1 0 -2.571210 0.076477 0.422567 12 1 0 -1.278228 1.597651 -1.065109 13 1 0 -1.124467 -0.153980 1.485781 14 1 0 -1.302337 -2.218823 0.643965 15 1 0 1.178631 -2.293217 0.398609 16 1 0 0.956573 -0.284554 1.417716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384314 0.000000 3 C 2.694198 2.069329 0.000000 4 C 3.056088 2.843444 1.380730 0.000000 5 C 2.426020 2.828224 2.936492 2.153460 0.000000 6 C 1.411494 2.434259 3.060215 2.749639 1.382716 7 H 1.089236 2.143826 3.394209 3.901822 3.390672 8 H 2.151061 1.082436 2.527218 3.626753 3.905246 9 H 2.748173 2.387090 1.084287 2.141000 3.573595 10 H 3.367085 3.543751 2.152804 1.081481 2.365560 11 H 3.406559 3.896272 3.703378 2.608135 1.080485 12 H 2.154291 3.396454 3.896253 3.486703 2.148511 13 H 2.755761 2.667985 2.938967 2.336661 1.083273 14 H 3.833341 3.457089 2.148902 1.081161 2.394788 15 H 3.359454 2.317645 1.084122 2.147329 3.636591 16 H 2.157463 1.086509 2.301696 2.804215 2.652485 6 7 8 9 10 6 C 0.000000 7 H 2.151310 0.000000 8 H 3.415361 2.480235 0.000000 9 H 3.315123 3.107749 2.572341 0.000000 10 H 2.788218 4.048776 4.338132 2.489011 0.000000 11 H 2.149640 4.276519 4.966945 4.323659 2.499663 12 H 1.088379 2.443555 4.282013 3.953978 3.201101 13 H 2.162068 3.829533 3.703826 3.794887 2.941299 14 H 3.398780 4.787804 4.258944 3.084682 1.814967 15 H 3.893430 4.075022 2.487483 1.820923 3.083153 16 H 2.760826 3.094432 1.813798 3.005930 3.692573 11 12 13 14 15 11 H 0.000000 12 H 2.489769 0.000000 13 H 1.810138 3.098208 0.000000 14 H 2.632006 4.181744 2.236933 0.000000 15 H 4.435914 4.828818 3.326040 2.494181 0.000000 16 H 3.683193 3.834247 2.086242 3.072908 2.263321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068692 -0.968523 -0.258846 2 6 0 0.026584 -1.429784 0.527014 3 6 0 -1.559761 -0.377520 -0.284385 4 6 0 -1.289347 0.975272 -0.227439 5 6 0 0.714436 1.313202 0.485336 6 6 0 1.399166 0.403156 -0.298797 7 1 0 1.513225 -1.625685 -1.005145 8 1 0 -0.317989 -2.452924 0.448780 9 1 0 -1.501288 -0.904464 -1.230212 10 1 0 -1.016158 1.533958 -1.112220 11 1 0 0.835749 2.376935 0.339725 12 1 0 2.086836 0.748748 -1.068372 13 1 0 0.323854 1.051533 1.461274 14 1 0 -1.662775 1.585910 0.582858 15 1 0 -2.213935 -0.842663 0.444325 16 1 0 -0.206138 -0.966163 1.481686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4082830 3.8572837 2.4507194 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0394531832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991402 0.006153 0.000701 0.130704 Ang= 15.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113215059732 A.U. after 16 cycles NFock= 15 Conv=0.16D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000155909 -0.002227225 -0.001565497 2 6 -0.002484681 0.001663168 -0.000609340 3 6 0.000819203 -0.000008539 0.000063637 4 6 -0.003166446 0.001625274 0.000529689 5 6 0.002837223 0.001769763 -0.003418245 6 6 -0.000007339 -0.003555038 0.004541612 7 1 0.000260605 0.001049901 0.000405776 8 1 -0.000115960 0.000300086 -0.000151395 9 1 0.000543496 0.000129103 0.000112591 10 1 0.000462330 -0.000351063 -0.000899974 11 1 -0.000187718 0.000086877 0.000043559 12 1 -0.000258682 0.000034412 -0.000222620 13 1 0.000329679 0.000197145 0.000405957 14 1 -0.000028111 -0.000880150 0.000126897 15 1 0.000014811 -0.000873840 -0.000345992 16 1 0.000825682 0.001040125 0.000983344 ------------------------------------------------------------------- Cartesian Forces: Max 0.004541612 RMS 0.001401744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004375351 RMS 0.000758136 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08739 0.00158 0.00837 0.00923 0.01105 Eigenvalues --- 0.01689 0.01807 0.02000 0.02390 0.02438 Eigenvalues --- 0.02699 0.02741 0.03398 0.03626 0.03937 Eigenvalues --- 0.04953 0.05029 0.05571 0.06144 0.06644 Eigenvalues --- 0.07049 0.07643 0.08790 0.09514 0.09679 Eigenvalues --- 0.10021 0.10279 0.11590 0.24184 0.24310 Eigenvalues --- 0.24368 0.24436 0.24536 0.24725 0.25483 Eigenvalues --- 0.26000 0.26367 0.26787 0.42356 0.45072 Eigenvalues --- 0.48897 0.54964 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D25 D6 1 0.58899 0.57346 -0.20827 0.17338 0.16544 D3 D42 D43 A8 R7 1 0.14531 -0.14229 -0.13102 -0.12065 -0.11906 RFO step: Lambda0=1.429670742D-06 Lambda=-6.46854212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03589100 RMS(Int)= 0.00064011 Iteration 2 RMS(Cart)= 0.00077210 RMS(Int)= 0.00021982 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00021982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61597 -0.00232 0.00000 -0.01023 -0.01010 2.60587 R2 2.66734 -0.00148 0.00000 -0.00181 -0.00162 2.66571 R3 2.05836 0.00037 0.00000 0.00133 0.00133 2.05969 R4 3.91046 0.00101 0.00000 0.07482 0.07472 3.98518 R5 2.04551 -0.00014 0.00000 -0.00030 -0.00030 2.04521 R6 2.05320 0.00031 0.00000 -0.00121 -0.00121 2.05200 R7 2.60920 0.00147 0.00000 0.00222 0.00204 2.61124 R8 2.04901 0.00015 0.00000 -0.00137 -0.00137 2.04764 R9 2.04869 0.00022 0.00000 -0.00162 -0.00162 2.04707 R10 4.06945 -0.00093 0.00000 -0.05385 -0.05388 4.01557 R11 2.04370 0.00039 0.00000 0.00285 0.00285 2.04655 R12 2.04310 0.00050 0.00000 0.00268 0.00268 2.04578 R13 2.61295 -0.00438 0.00000 -0.00724 -0.00718 2.60578 R14 2.04182 0.00018 0.00000 0.00258 0.00258 2.04440 R15 2.04709 0.00042 0.00000 0.00390 0.00390 2.05099 R16 2.05674 0.00029 0.00000 0.00337 0.00337 2.06011 A1 2.11312 -0.00103 0.00000 -0.00768 -0.00781 2.10531 A2 2.08881 0.00075 0.00000 0.00965 0.00953 2.09833 A3 2.06163 0.00043 0.00000 0.00394 0.00375 2.06538 A4 1.75693 -0.00038 0.00000 -0.01471 -0.01497 1.74197 A5 2.11013 -0.00014 0.00000 -0.00212 -0.00214 2.10799 A6 2.11515 -0.00004 0.00000 0.01157 0.01156 2.12671 A7 1.78061 0.00006 0.00000 0.00091 0.00114 1.78175 A8 1.53413 0.00124 0.00000 0.00266 0.00268 1.53681 A9 1.98085 -0.00017 0.00000 -0.00407 -0.00410 1.97674 A10 1.90912 -0.00005 0.00000 0.00975 0.00869 1.91782 A11 1.62439 -0.00047 0.00000 -0.04484 -0.04435 1.58004 A12 1.55164 0.00069 0.00000 0.01038 0.01076 1.56239 A13 2.09620 0.00024 0.00000 0.00819 0.00814 2.10434 A14 2.10694 -0.00011 0.00000 0.00366 0.00357 2.11051 A15 1.99365 -0.00021 0.00000 -0.00188 -0.00197 1.99168 A16 1.92798 -0.00123 0.00000 -0.00946 -0.01040 1.91758 A17 2.11984 -0.00039 0.00000 -0.01232 -0.01237 2.10747 A18 2.11371 -0.00005 0.00000 -0.00316 -0.00316 2.11055 A19 1.52546 0.00095 0.00000 0.03450 0.03498 1.56044 A20 1.55549 0.00083 0.00000 0.00886 0.00927 1.56475 A21 1.99175 0.00030 0.00000 0.00430 0.00385 1.99561 A22 1.74143 0.00018 0.00000 0.00324 0.00281 1.74424 A23 1.78683 -0.00041 0.00000 -0.00524 -0.00499 1.78184 A24 1.49552 0.00049 0.00000 0.02020 0.02032 1.51584 A25 2.11289 -0.00010 0.00000 -0.00168 -0.00161 2.11127 A26 2.12996 -0.00005 0.00000 -0.00475 -0.00491 2.12505 A27 1.98199 0.00006 0.00000 -0.00002 -0.00007 1.98192 A28 2.10319 0.00165 0.00000 0.00755 0.00749 2.11068 A29 2.06748 -0.00059 0.00000 -0.00437 -0.00437 2.06312 A30 2.10005 -0.00104 0.00000 -0.00467 -0.00468 2.09537 D1 1.04660 0.00083 0.00000 0.00166 0.00132 1.04792 D2 2.98536 0.00057 0.00000 -0.00862 -0.00876 2.97660 D3 -0.59465 -0.00040 0.00000 0.00494 0.00493 -0.58972 D4 -1.87945 -0.00006 0.00000 -0.03092 -0.03121 -1.91066 D5 0.05930 -0.00032 0.00000 -0.04120 -0.04128 0.01802 D6 2.76248 -0.00128 0.00000 -0.02764 -0.02760 2.73488 D7 0.03883 -0.00079 0.00000 -0.03623 -0.03631 0.00252 D8 -2.93435 -0.00084 0.00000 -0.02572 -0.02567 -2.96001 D9 2.96814 0.00013 0.00000 -0.00343 -0.00366 2.96449 D10 -0.00503 0.00008 0.00000 0.00708 0.00699 0.00196 D11 -0.98578 -0.00002 0.00000 0.04998 0.05001 -0.93577 D12 1.16899 0.00002 0.00000 0.04138 0.04147 1.21046 D13 -3.12095 -0.00016 0.00000 0.03988 0.03985 -3.08110 D14 3.11473 0.00026 0.00000 0.05771 0.05769 -3.11076 D15 -1.01369 0.00029 0.00000 0.04911 0.04915 -0.96454 D16 0.97956 0.00012 0.00000 0.04761 0.04753 1.02709 D17 1.13235 0.00016 0.00000 0.06125 0.06125 1.19360 D18 -2.99606 0.00020 0.00000 0.05265 0.05271 -2.94336 D19 -1.00281 0.00002 0.00000 0.05115 0.05109 -0.95172 D20 0.10011 -0.00045 0.00000 -0.06960 -0.06962 0.03050 D21 1.84336 -0.00028 0.00000 -0.03830 -0.03849 1.80487 D22 -1.67827 -0.00063 0.00000 -0.07269 -0.07260 -1.75087 D23 -1.74370 0.00006 0.00000 -0.02377 -0.02359 -1.76729 D24 -0.00045 0.00023 0.00000 0.00753 0.00754 0.00709 D25 2.76111 -0.00012 0.00000 -0.02686 -0.02657 2.73453 D26 1.85743 0.00033 0.00000 -0.04831 -0.04842 1.80901 D27 -2.68250 0.00050 0.00000 -0.01701 -0.01730 -2.69980 D28 0.07905 0.00015 0.00000 -0.05141 -0.05141 0.02765 D29 0.81891 0.00009 0.00000 0.06130 0.06129 0.88021 D30 3.00086 -0.00010 0.00000 0.05882 0.05881 3.05967 D31 -1.30674 0.00006 0.00000 0.06291 0.06286 -1.24389 D32 -1.32311 0.00034 0.00000 0.06210 0.06218 -1.26093 D33 0.85883 0.00015 0.00000 0.05963 0.05970 0.91852 D34 2.83441 0.00032 0.00000 0.06371 0.06374 2.89816 D35 2.96704 0.00012 0.00000 0.05957 0.05950 3.02654 D36 -1.13420 -0.00007 0.00000 0.05710 0.05702 -1.07719 D37 0.84138 0.00009 0.00000 0.06118 0.06106 0.90245 D38 -1.01613 -0.00074 0.00000 -0.01754 -0.01734 -1.03347 D39 1.95390 -0.00064 0.00000 -0.02819 -0.02812 1.92577 D40 -2.95272 -0.00033 0.00000 -0.01265 -0.01248 -2.96521 D41 0.01730 -0.00023 0.00000 -0.02330 -0.02327 -0.00596 D42 0.57247 -0.00005 0.00000 0.00773 0.00773 0.58020 D43 -2.74069 0.00005 0.00000 -0.00291 -0.00305 -2.74374 Item Value Threshold Converged? Maximum Force 0.004375 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.111241 0.001800 NO RMS Displacement 0.035936 0.001200 NO Predicted change in Energy=-3.536596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638783 0.941332 -0.344328 2 6 0 1.339006 0.047322 0.437967 3 6 0 0.544964 -1.765660 -0.289986 4 6 0 -0.834728 -1.736385 -0.219373 5 6 0 -1.479716 0.143917 0.531538 6 6 0 -0.770322 0.987202 -0.297343 7 1 0 1.148790 1.501238 -1.128144 8 1 0 2.402133 -0.097941 0.296608 9 1 0 1.051564 -1.619123 -1.236554 10 1 0 -1.431323 -1.573322 -1.108389 11 1 0 -2.555642 0.062110 0.453536 12 1 0 -1.291935 1.580005 -1.048983 13 1 0 -1.089161 -0.173507 1.493133 14 1 0 -1.361203 -2.231480 0.586657 15 1 0 1.128665 -2.305994 0.445402 16 1 0 0.994437 -0.241548 1.426370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378967 0.000000 3 C 2.709162 2.108868 0.000000 4 C 3.058924 2.887703 1.381808 0.000000 5 C 2.427148 2.821929 2.901847 2.124950 0.000000 6 C 1.410634 2.423494 3.050948 2.725464 1.378917 7 H 1.089940 2.145404 3.426330 3.904153 3.392036 8 H 2.144829 1.082277 2.564070 3.664424 3.896465 9 H 2.742696 2.379849 1.083563 2.146277 3.555536 10 H 3.345536 3.562643 2.147670 1.082988 2.374997 11 H 3.407928 3.894708 3.675231 2.578553 1.081848 12 H 2.152235 3.388509 3.891497 3.449019 2.143748 13 H 2.757702 2.656716 2.895657 2.332381 1.085337 14 H 3.864378 3.536408 2.149178 1.082581 2.378990 15 H 3.377689 2.362710 1.083265 2.149719 3.579544 16 H 2.158950 1.085871 2.338979 2.879037 2.659086 6 7 8 9 10 6 C 0.000000 7 H 2.153475 0.000000 8 H 3.405112 2.481565 0.000000 9 H 3.315768 3.123756 2.547276 0.000000 10 H 2.766044 4.013763 4.341215 2.486614 0.000000 11 H 2.146389 4.277338 4.962840 4.323758 2.525537 12 H 1.090164 2.443279 4.274607 3.970087 3.156965 13 H 2.157477 3.832009 3.691412 3.758151 2.973966 14 H 3.389766 4.813917 4.335761 3.085535 1.819689 15 H 3.873366 4.119644 2.553303 1.818437 3.082955 16 H 2.755973 3.096235 1.810689 2.998690 3.752724 11 12 13 14 15 11 H 0.000000 12 H 2.481638 0.000000 13 H 1.812965 3.094879 0.000000 14 H 2.589393 4.148197 2.265162 0.000000 15 H 4.379738 4.815961 3.250230 2.494985 0.000000 16 H 3.693464 3.830526 2.085778 3.195934 2.289597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241673 -0.736018 -0.281974 2 6 0 0.343622 -1.412965 0.516022 3 6 0 -1.466395 -0.661481 -0.262717 4 6 0 -1.448191 0.720086 -0.244457 5 6 0 0.418199 1.407948 0.503105 6 6 0 1.276535 0.674171 -0.288251 7 1 0 1.814643 -1.271071 -1.039202 8 1 0 0.207937 -2.481811 0.413646 9 1 0 -1.304839 -1.202573 -1.187502 10 1 0 -1.278974 1.283676 -1.153630 11 1 0 0.329354 2.479450 0.383167 12 1 0 1.874368 1.171443 -1.052303 13 1 0 0.092245 1.051793 1.475146 14 1 0 -1.956742 1.272950 0.535093 15 1 0 -2.011110 -1.220999 0.488075 16 1 0 0.040451 -1.033308 1.487136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3972219 3.8645460 2.4544313 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0338354482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994936 -0.003889 -0.001241 -0.100423 Ang= -11.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112881966643 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000149347 0.000388236 -0.000127249 2 6 0.001205787 0.000320262 0.000575198 3 6 -0.000775863 -0.000797340 0.000066434 4 6 0.000927439 -0.000034897 -0.000184654 5 6 0.000287302 0.000344683 0.000185711 6 6 -0.001353737 0.000307041 -0.000482636 7 1 -0.000018492 -0.000123264 0.000092416 8 1 0.000040702 -0.000240279 0.000025756 9 1 0.000006252 -0.000032760 0.000017311 10 1 -0.000002558 0.000026542 0.000018357 11 1 0.000082519 -0.000025760 0.000175236 12 1 -0.000025218 -0.000036677 0.000032799 13 1 -0.000161434 -0.000038032 0.000046201 14 1 -0.000024006 -0.000060558 -0.000155003 15 1 -0.000124638 0.000272273 0.000059254 16 1 -0.000213402 -0.000269469 -0.000345131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353737 RMS 0.000385303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928097 RMS 0.000199503 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08707 0.00063 0.00862 0.00960 0.01101 Eigenvalues --- 0.01692 0.01780 0.02007 0.02355 0.02475 Eigenvalues --- 0.02743 0.02765 0.03405 0.03768 0.03940 Eigenvalues --- 0.04937 0.05066 0.05617 0.06161 0.06639 Eigenvalues --- 0.07046 0.07609 0.08884 0.09611 0.09694 Eigenvalues --- 0.10113 0.10311 0.11775 0.24181 0.24311 Eigenvalues --- 0.24372 0.24444 0.24548 0.24733 0.25493 Eigenvalues --- 0.25999 0.26385 0.26783 0.42664 0.45057 Eigenvalues --- 0.49120 0.55140 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D25 D6 1 0.59242 0.56738 -0.20840 0.17263 0.16176 D42 D3 D43 A8 R7 1 -0.14758 0.14522 -0.13087 -0.12097 -0.12030 RFO step: Lambda0=4.474706160D-06 Lambda=-1.31971557D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04007356 RMS(Int)= 0.00089091 Iteration 2 RMS(Cart)= 0.00109576 RMS(Int)= 0.00030754 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00030754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60587 0.00082 0.00000 0.00752 0.00763 2.61350 R2 2.66571 0.00093 0.00000 0.00244 0.00260 2.66831 R3 2.05969 -0.00014 0.00000 -0.00176 -0.00176 2.05793 R4 3.98518 0.00034 0.00000 0.01653 0.01645 4.00163 R5 2.04521 0.00007 0.00000 -0.00183 -0.00183 2.04338 R6 2.05200 -0.00017 0.00000 -0.00200 -0.00200 2.05000 R7 2.61124 -0.00066 0.00000 0.00028 0.00012 2.61136 R8 2.04764 -0.00002 0.00000 -0.00079 -0.00079 2.04685 R9 2.04707 -0.00016 0.00000 -0.00182 -0.00182 2.04526 R10 4.01557 0.00044 0.00000 -0.04102 -0.04105 3.97453 R11 2.04655 -0.00001 0.00000 0.00136 0.00136 2.04792 R12 2.04578 -0.00008 0.00000 0.00099 0.00099 2.04677 R13 2.60578 -0.00002 0.00000 0.00308 0.00313 2.60890 R14 2.04440 -0.00009 0.00000 0.00042 0.00042 2.04481 R15 2.05099 -0.00001 0.00000 0.00077 0.00077 2.05176 R16 2.06011 -0.00003 0.00000 -0.00267 -0.00267 2.05744 A1 2.10531 0.00011 0.00000 0.00767 0.00760 2.11291 A2 2.09833 -0.00013 0.00000 -0.00677 -0.00673 2.09160 A3 2.06538 0.00001 0.00000 -0.00095 -0.00096 2.06441 A4 1.74197 -0.00006 0.00000 0.01235 0.01165 1.75362 A5 2.10799 0.00022 0.00000 0.00688 0.00688 2.11487 A6 2.12671 -0.00009 0.00000 -0.00788 -0.00780 2.11892 A7 1.78175 -0.00004 0.00000 -0.00255 -0.00211 1.77963 A8 1.53681 -0.00029 0.00000 -0.03222 -0.03226 1.50455 A9 1.97674 0.00002 0.00000 0.00880 0.00860 1.98534 A10 1.91782 0.00003 0.00000 0.00327 0.00183 1.91964 A11 1.58004 0.00002 0.00000 -0.01864 -0.01806 1.56198 A12 1.56239 -0.00013 0.00000 0.00649 0.00714 1.56954 A13 2.10434 0.00000 0.00000 0.00380 0.00391 2.10826 A14 2.11051 0.00000 0.00000 -0.00315 -0.00313 2.10738 A15 1.99168 0.00003 0.00000 0.00299 0.00295 1.99463 A16 1.91758 0.00028 0.00000 0.00110 -0.00030 1.91728 A17 2.10747 0.00010 0.00000 -0.00261 -0.00269 2.10477 A18 2.11055 -0.00012 0.00000 -0.00158 -0.00154 2.10902 A19 1.56044 -0.00014 0.00000 0.02726 0.02787 1.58831 A20 1.56475 -0.00007 0.00000 -0.00661 -0.00605 1.55871 A21 1.99561 -0.00002 0.00000 -0.00442 -0.00452 1.99108 A22 1.74424 0.00007 0.00000 -0.00041 -0.00097 1.74327 A23 1.78184 0.00005 0.00000 0.00004 0.00047 1.78231 A24 1.51584 -0.00008 0.00000 0.02193 0.02188 1.53772 A25 2.11127 -0.00011 0.00000 -0.00068 -0.00062 2.11066 A26 2.12505 0.00020 0.00000 0.00378 0.00368 2.12873 A27 1.98192 -0.00010 0.00000 -0.01107 -0.01117 1.97075 A28 2.11068 -0.00036 0.00000 -0.01077 -0.01091 2.09977 A29 2.06312 0.00021 0.00000 0.00673 0.00675 2.06987 A30 2.09537 0.00015 0.00000 0.00501 0.00507 2.10044 D1 1.04792 -0.00018 0.00000 -0.02533 -0.02589 1.02204 D2 2.97660 -0.00018 0.00000 -0.01703 -0.01736 2.95924 D3 -0.58972 0.00022 0.00000 0.00709 0.00695 -0.58277 D4 -1.91066 -0.00010 0.00000 -0.02486 -0.02517 -1.93582 D5 0.01802 -0.00009 0.00000 -0.01656 -0.01664 0.00138 D6 2.73488 0.00031 0.00000 0.00756 0.00768 2.74256 D7 0.00252 0.00012 0.00000 -0.00222 -0.00223 0.00029 D8 -2.96001 0.00014 0.00000 -0.00887 -0.00865 -2.96867 D9 2.96449 0.00002 0.00000 -0.00330 -0.00355 2.96094 D10 0.00196 0.00004 0.00000 -0.00996 -0.00998 -0.00802 D11 -0.93577 0.00012 0.00000 0.08377 0.08371 -0.85206 D12 1.21046 0.00014 0.00000 0.08057 0.08060 1.29106 D13 -3.08110 0.00017 0.00000 0.08370 0.08363 -2.99747 D14 -3.11076 -0.00008 0.00000 0.07254 0.07252 -3.03824 D15 -0.96454 -0.00006 0.00000 0.06934 0.06942 -0.89512 D16 1.02709 -0.00003 0.00000 0.07247 0.07245 1.09954 D17 1.19360 -0.00003 0.00000 0.07071 0.07059 1.26420 D18 -2.94336 -0.00001 0.00000 0.06751 0.06748 -2.87587 D19 -0.95172 0.00002 0.00000 0.07064 0.07051 -0.88121 D20 0.03050 0.00004 0.00000 -0.08829 -0.08834 -0.05785 D21 1.80487 0.00010 0.00000 -0.05439 -0.05460 1.75027 D22 -1.75087 -0.00001 0.00000 -0.07988 -0.07973 -1.83060 D23 -1.76729 -0.00001 0.00000 -0.06884 -0.06869 -1.83598 D24 0.00709 0.00005 0.00000 -0.03494 -0.03495 -0.02786 D25 2.73453 -0.00006 0.00000 -0.06043 -0.06007 2.67446 D26 1.80901 -0.00010 0.00000 -0.07938 -0.07960 1.72941 D27 -2.69980 -0.00004 0.00000 -0.04547 -0.04585 -2.74565 D28 0.02765 -0.00015 0.00000 -0.07097 -0.07098 -0.04333 D29 0.88021 0.00025 0.00000 0.07958 0.07962 0.95983 D30 3.05967 0.00018 0.00000 0.07871 0.07875 3.13842 D31 -1.24389 0.00006 0.00000 0.07199 0.07203 -1.17186 D32 -1.26093 0.00014 0.00000 0.07065 0.07056 -1.19037 D33 0.91852 0.00007 0.00000 0.06978 0.06970 0.98822 D34 2.89816 -0.00005 0.00000 0.06306 0.06297 2.96113 D35 3.02654 0.00016 0.00000 0.07529 0.07532 3.10186 D36 -1.07719 0.00009 0.00000 0.07442 0.07445 -1.00273 D37 0.90245 -0.00003 0.00000 0.06769 0.06773 0.97018 D38 -1.03347 0.00008 0.00000 -0.01590 -0.01543 -1.04890 D39 1.92577 0.00007 0.00000 -0.00899 -0.00876 1.91701 D40 -2.96521 0.00002 0.00000 -0.01539 -0.01508 -2.98029 D41 -0.00596 0.00000 0.00000 -0.00848 -0.00841 -0.01437 D42 0.58020 0.00007 0.00000 0.01078 0.01090 0.59110 D43 -2.74374 0.00006 0.00000 0.01769 0.01757 -2.72617 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.145530 0.001800 NO RMS Displacement 0.040043 0.001200 NO Predicted change in Energy=-7.341589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628407 0.950003 -0.353009 2 6 0 1.352470 0.057613 0.416459 3 6 0 0.541452 -1.778563 -0.257939 4 6 0 -0.839040 -1.718063 -0.245642 5 6 0 -1.466070 0.127770 0.543857 6 6 0 -0.781775 0.987632 -0.291821 7 1 0 1.126011 1.515178 -1.139716 8 1 0 2.410970 -0.091517 0.253468 9 1 0 1.092994 -1.671061 -1.183924 10 1 0 -1.391331 -1.536148 -1.160140 11 1 0 -2.543558 0.042489 0.492675 12 1 0 -1.319483 1.584689 -1.026511 13 1 0 -1.062204 -0.185643 1.501719 14 1 0 -1.410205 -2.225528 0.522058 15 1 0 1.079327 -2.301175 0.522413 16 1 0 1.016348 -0.239510 1.404162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383007 0.000000 3 C 2.731606 2.117571 0.000000 4 C 3.046884 2.897260 1.381871 0.000000 5 C 2.422245 2.822290 2.882209 2.103229 0.000000 6 C 1.412011 2.433434 3.066581 2.706695 1.380573 7 H 1.089009 2.144170 3.459476 3.887755 3.387950 8 H 2.151769 1.081309 2.569584 3.668423 3.894079 9 H 2.788591 2.369993 1.083145 2.148333 3.573489 10 H 3.303294 3.543189 2.146715 1.083710 2.382816 11 H 3.405895 3.896802 3.660182 2.559304 1.082069 12 H 2.156550 3.399038 3.919853 3.427645 2.147128 13 H 2.754610 2.658498 2.864525 2.334820 1.085742 14 H 3.873716 3.585562 2.148753 1.083104 2.354061 15 H 3.397035 2.376912 1.082304 2.147104 3.518419 16 H 2.157102 1.084812 2.314475 2.889712 2.652813 6 7 8 9 10 6 C 0.000000 7 H 2.153341 0.000000 8 H 3.414019 2.484664 0.000000 9 H 3.373315 3.186717 2.509605 0.000000 10 H 2.737700 3.955758 4.306128 2.488099 0.000000 11 H 2.147698 4.277762 4.962109 4.355656 2.559593 12 H 1.088749 2.449099 4.285358 4.055210 3.124523 13 H 2.161482 3.828611 3.691873 3.750203 3.002946 14 H 3.373681 4.815264 4.384920 3.079580 1.818074 15 H 3.865609 4.162860 2.593875 1.819015 3.085515 16 H 2.759617 3.092293 1.814103 2.958615 3.748845 11 12 13 14 15 11 H 0.000000 12 H 2.486899 0.000000 13 H 1.806827 3.097130 0.000000 14 H 2.535596 4.113885 2.289535 0.000000 15 H 4.314966 4.822177 3.165544 2.490681 0.000000 16 H 3.685548 3.833012 2.081537 3.257382 2.243192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261608 -0.706167 -0.286852 2 6 0 0.374058 -1.422213 0.495607 3 6 0 -1.469396 -0.680021 -0.235783 4 6 0 -1.440824 0.701028 -0.273914 5 6 0 0.377435 1.399976 0.519169 6 6 0 1.265864 0.705807 -0.277577 7 1 0 1.850404 -1.218957 -1.046001 8 1 0 0.251872 -2.489214 0.369872 9 1 0 -1.334660 -1.262599 -1.138918 10 1 0 -1.257240 1.223404 -1.205497 11 1 0 0.268244 2.472543 0.426700 12 1 0 1.861927 1.230005 -1.022762 13 1 0 0.058311 1.024385 1.486602 14 1 0 -1.973321 1.287969 0.464369 15 1 0 -1.991758 -1.200953 0.556144 16 1 0 0.053750 -1.057041 1.465591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015859 3.8664253 2.4533427 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0411759891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.001851 0.001349 -0.008397 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112955614954 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000232247 -0.001495955 0.000316997 2 6 -0.003562789 0.000196244 -0.001652605 3 6 0.001461123 0.001286406 -0.000308657 4 6 -0.001783328 0.000804434 0.000633933 5 6 -0.000935533 -0.001285691 -0.000043221 6 6 0.003478775 -0.000255810 0.001157847 7 1 0.000081650 0.000312961 -0.000249621 8 1 -0.000090450 0.000470862 0.000107081 9 1 -0.000092195 0.000199089 -0.000021269 10 1 0.000077987 -0.000260725 -0.000075852 11 1 -0.000177964 0.000028288 -0.000343705 12 1 0.000047264 -0.000096774 -0.000207718 13 1 0.000490241 0.000140594 -0.000177472 14 1 -0.000019299 -0.000002796 0.000127852 15 1 0.000222472 -0.000547400 -0.000114978 16 1 0.000569797 0.000506273 0.000851389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562789 RMS 0.000965296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700440 RMS 0.000511186 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 23 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08801 0.00150 0.00875 0.00902 0.01130 Eigenvalues --- 0.01633 0.01813 0.02033 0.02385 0.02565 Eigenvalues --- 0.02758 0.02824 0.03428 0.03917 0.03996 Eigenvalues --- 0.04942 0.05045 0.05666 0.06159 0.06643 Eigenvalues --- 0.07045 0.07643 0.08967 0.09617 0.09742 Eigenvalues --- 0.10216 0.10321 0.11848 0.24188 0.24311 Eigenvalues --- 0.24376 0.24456 0.24557 0.24806 0.25509 Eigenvalues --- 0.26011 0.26401 0.26797 0.42740 0.45496 Eigenvalues --- 0.49190 0.55349 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D25 D6 1 0.59151 0.56780 -0.20245 0.18349 0.16056 D3 D42 D43 R7 A24 1 0.14678 -0.14292 -0.12980 -0.12121 -0.11803 RFO step: Lambda0=2.136545248D-05 Lambda=-2.00681929D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02270511 RMS(Int)= 0.00028546 Iteration 2 RMS(Cart)= 0.00035288 RMS(Int)= 0.00010061 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00270 0.00000 -0.00662 -0.00659 2.60692 R2 2.66831 -0.00221 0.00000 -0.00192 -0.00188 2.66644 R3 2.05793 0.00038 0.00000 0.00129 0.00129 2.05922 R4 4.00163 -0.00061 0.00000 -0.00426 -0.00430 3.99733 R5 2.04338 -0.00017 0.00000 0.00125 0.00125 2.04463 R6 2.05000 0.00046 0.00000 0.00142 0.00142 2.05141 R7 2.61136 0.00102 0.00000 -0.00012 -0.00016 2.61120 R8 2.04685 -0.00001 0.00000 0.00026 0.00026 2.04710 R9 2.04526 0.00029 0.00000 0.00097 0.00097 2.04623 R10 3.97453 -0.00119 0.00000 0.02148 0.02149 3.99601 R11 2.04792 -0.00002 0.00000 -0.00065 -0.00065 2.04727 R12 2.04677 0.00010 0.00000 -0.00057 -0.00057 2.04619 R13 2.60890 0.00044 0.00000 -0.00106 -0.00104 2.60786 R14 2.04481 0.00019 0.00000 -0.00036 -0.00036 2.04446 R15 2.05176 -0.00001 0.00000 -0.00041 -0.00041 2.05135 R16 2.05744 0.00006 0.00000 0.00169 0.00169 2.05913 A1 2.11291 -0.00041 0.00000 -0.00632 -0.00636 2.10656 A2 2.09160 0.00036 0.00000 0.00548 0.00550 2.09710 A3 2.06441 0.00008 0.00000 0.00106 0.00106 2.06547 A4 1.75362 0.00020 0.00000 -0.00829 -0.00856 1.74506 A5 2.11487 -0.00054 0.00000 -0.00442 -0.00442 2.11045 A6 2.11892 0.00038 0.00000 0.00717 0.00722 2.12613 A7 1.77963 0.00001 0.00000 0.00130 0.00145 1.78108 A8 1.50455 0.00066 0.00000 0.02026 0.02025 1.52480 A9 1.98534 -0.00014 0.00000 -0.00698 -0.00705 1.97829 A10 1.91964 -0.00011 0.00000 -0.00092 -0.00140 1.91825 A11 1.56198 -0.00014 0.00000 0.00862 0.00880 1.57078 A12 1.56954 0.00037 0.00000 -0.00503 -0.00481 1.56472 A13 2.10826 0.00007 0.00000 -0.00182 -0.00177 2.10648 A14 2.10738 -0.00008 0.00000 0.00209 0.00209 2.10947 A15 1.99463 -0.00002 0.00000 -0.00139 -0.00139 1.99324 A16 1.91728 -0.00063 0.00000 0.00035 -0.00009 1.91719 A17 2.10477 -0.00027 0.00000 0.00052 0.00050 2.10527 A18 2.10902 0.00028 0.00000 0.00155 0.00157 2.11058 A19 1.58831 0.00049 0.00000 -0.01473 -0.01454 1.57377 A20 1.55871 0.00015 0.00000 0.00437 0.00453 1.56324 A21 1.99108 0.00000 0.00000 0.00213 0.00211 1.99320 A22 1.74327 -0.00033 0.00000 -0.00004 -0.00021 1.74306 A23 1.78231 -0.00013 0.00000 -0.00068 -0.00054 1.78177 A24 1.53772 0.00032 0.00000 -0.01168 -0.01171 1.52601 A25 2.11066 0.00031 0.00000 0.00060 0.00062 2.11127 A26 2.12873 -0.00051 0.00000 -0.00408 -0.00412 2.12461 A27 1.97075 0.00025 0.00000 0.00833 0.00830 1.97905 A28 2.09977 0.00087 0.00000 0.00707 0.00701 2.10678 A29 2.06987 -0.00047 0.00000 -0.00426 -0.00425 2.06562 A30 2.10044 -0.00040 0.00000 -0.00370 -0.00367 2.09676 D1 1.02204 0.00054 0.00000 0.01850 0.01830 1.04034 D2 2.95924 0.00046 0.00000 0.01225 0.01214 2.97138 D3 -0.58277 -0.00045 0.00000 -0.00196 -0.00200 -0.58477 D4 -1.93582 0.00028 0.00000 0.01699 0.01688 -1.91894 D5 0.00138 0.00020 0.00000 0.01074 0.01072 0.01210 D6 2.74256 -0.00071 0.00000 -0.00346 -0.00342 2.73913 D7 0.00029 -0.00037 0.00000 -0.00171 -0.00171 -0.00142 D8 -2.96867 -0.00032 0.00000 0.00447 0.00454 -2.96412 D9 2.96094 -0.00008 0.00000 0.00024 0.00016 2.96109 D10 -0.00802 -0.00003 0.00000 0.00642 0.00641 -0.00161 D11 -0.85206 -0.00046 0.00000 -0.05036 -0.05038 -0.90244 D12 1.29106 -0.00047 0.00000 -0.04887 -0.04885 1.24220 D13 -2.99747 -0.00050 0.00000 -0.05025 -0.05027 -3.04774 D14 -3.03824 0.00004 0.00000 -0.04280 -0.04280 -3.08104 D15 -0.89512 0.00003 0.00000 -0.04130 -0.04127 -0.93640 D16 1.09954 0.00000 0.00000 -0.04268 -0.04269 1.05685 D17 1.26420 0.00005 0.00000 -0.03979 -0.03983 1.22436 D18 -2.87587 0.00004 0.00000 -0.03829 -0.03831 -2.91418 D19 -0.88121 0.00001 0.00000 -0.03967 -0.03972 -0.92093 D20 -0.05785 -0.00025 0.00000 0.04984 0.04980 -0.00804 D21 1.75027 -0.00020 0.00000 0.03163 0.03156 1.78184 D22 -1.83060 -0.00015 0.00000 0.04332 0.04336 -1.78724 D23 -1.83598 -0.00002 0.00000 0.04047 0.04050 -1.79548 D24 -0.02786 0.00003 0.00000 0.02226 0.02226 -0.00560 D25 2.67446 0.00008 0.00000 0.03395 0.03406 2.70852 D26 1.72941 0.00010 0.00000 0.04388 0.04379 1.77321 D27 -2.74565 0.00015 0.00000 0.02567 0.02555 -2.72010 D28 -0.04333 0.00020 0.00000 0.03736 0.03735 -0.00598 D29 0.95983 -0.00056 0.00000 -0.04413 -0.04412 0.91570 D30 3.13842 -0.00040 0.00000 -0.04375 -0.04373 3.09468 D31 -1.17186 -0.00008 0.00000 -0.03781 -0.03780 -1.20966 D32 -1.19037 -0.00032 0.00000 -0.03826 -0.03829 -1.22866 D33 0.98822 -0.00016 0.00000 -0.03787 -0.03790 0.95032 D34 2.96113 0.00016 0.00000 -0.03194 -0.03197 2.92916 D35 3.10186 -0.00032 0.00000 -0.04053 -0.04053 3.06133 D36 -1.00273 -0.00016 0.00000 -0.04015 -0.04014 -1.04287 D37 0.97018 0.00016 0.00000 -0.03422 -0.03420 0.93597 D38 -1.04890 -0.00027 0.00000 0.00718 0.00733 -1.04156 D39 1.91701 -0.00033 0.00000 0.00087 0.00094 1.91795 D40 -2.98029 0.00000 0.00000 0.00781 0.00790 -2.97238 D41 -0.01437 -0.00006 0.00000 0.00149 0.00151 -0.01286 D42 0.59110 -0.00021 0.00000 -0.00773 -0.00769 0.58342 D43 -2.72617 -0.00026 0.00000 -0.01405 -0.01408 -2.74025 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.084148 0.001800 NO RMS Displacement 0.022722 0.001200 NO Predicted change in Energy=-9.438513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635187 0.944403 -0.349134 2 6 0 1.343926 0.053784 0.430331 3 6 0 0.542308 -1.771410 -0.277162 4 6 0 -0.838046 -1.728125 -0.231560 5 6 0 -1.472819 0.136261 0.538282 6 6 0 -0.774152 0.986344 -0.294593 7 1 0 1.139357 1.504861 -1.135981 8 1 0 2.405498 -0.092963 0.281355 9 1 0 1.068998 -1.639363 -1.214530 10 1 0 -1.414844 -1.556207 -1.132355 11 1 0 -2.549558 0.053568 0.473023 12 1 0 -1.303449 1.578719 -1.040420 13 1 0 -1.073716 -0.178973 1.497300 14 1 0 -1.384846 -2.230445 0.556564 15 1 0 1.106603 -2.304302 0.477884 16 1 0 1.003866 -0.237986 1.419104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379522 0.000000 3 C 2.718354 2.115295 0.000000 4 C 3.053956 2.893839 1.381785 0.000000 5 C 2.425756 2.820020 2.892214 2.114600 0.000000 6 C 1.411018 2.425168 3.055909 2.715953 1.380021 7 H 1.089692 2.144949 3.439185 3.896191 3.391119 8 H 2.146543 1.081972 2.569164 3.668435 3.893572 9 H 2.759157 2.376531 1.083281 2.147306 3.561745 10 H 3.327026 3.555962 2.146651 1.083367 2.378831 11 H 3.407657 3.893718 3.667828 2.569075 1.081879 12 H 2.153728 3.390743 3.900353 3.435997 2.145151 13 H 2.755293 2.652846 2.880296 2.333317 1.085528 14 H 3.870463 3.560876 2.149357 1.082800 2.368411 15 H 3.385303 2.370475 1.082818 2.148708 3.551537 16 H 2.158850 1.085561 2.332755 2.887533 2.655161 6 7 8 9 10 6 C 0.000000 7 H 2.153674 0.000000 8 H 3.406875 2.482941 0.000000 9 H 3.337338 3.145992 2.532836 0.000000 10 H 2.752616 3.986739 4.328356 2.486591 0.000000 11 H 2.147410 4.278229 4.960926 4.336796 2.540904 12 H 1.089643 2.445791 4.277605 4.001858 3.138251 13 H 2.158375 3.829773 3.686577 3.752063 2.988013 14 H 3.383067 4.815478 4.360192 3.083424 1.818776 15 H 3.868115 4.137071 2.572114 1.818742 3.083862 16 H 2.756282 3.095858 1.811098 2.983979 3.754704 11 12 13 14 15 11 H 0.000000 12 H 2.483824 0.000000 13 H 1.811443 3.095526 0.000000 14 H 2.565199 4.131188 2.278227 0.000000 15 H 4.350527 4.815750 3.210922 2.493785 0.000000 16 H 3.688753 3.830585 2.079891 3.227974 2.272908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260860 -0.704191 -0.286228 2 6 0 0.381565 -1.410279 0.508354 3 6 0 -1.457238 -0.691623 -0.251125 4 6 0 -1.456050 0.690149 -0.256938 5 6 0 0.377943 1.409737 0.511304 6 6 0 1.259715 0.706825 -0.284215 7 1 0 1.846705 -1.219957 -1.046622 8 1 0 0.268782 -2.480644 0.397616 9 1 0 -1.296878 -1.248559 -1.166333 10 1 0 -1.289477 1.238000 -1.176610 11 1 0 0.263826 2.480275 0.404589 12 1 0 1.845866 1.225829 -1.042096 13 1 0 0.062014 1.037168 1.480712 14 1 0 -1.985085 1.250319 0.503843 15 1 0 -1.983010 -1.243426 0.518013 16 1 0 0.066487 -1.042717 1.479984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996874 3.8653941 2.4556641 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0459139728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000978 -0.001076 -0.003124 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112861674694 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000093728 0.000055670 -0.000074459 2 6 0.000283999 -0.000102883 0.000104579 3 6 -0.000072853 -0.000055690 0.000054473 4 6 0.000070602 0.000020377 -0.000043515 5 6 0.000171397 0.000183940 -0.000182654 6 6 -0.000279429 -0.000104833 0.000124518 7 1 0.000003607 0.000002936 0.000015268 8 1 0.000016984 -0.000034059 0.000026556 9 1 -0.000035069 0.000072882 0.000005883 10 1 -0.000022402 -0.000039209 0.000008907 11 1 0.000009906 -0.000009348 -0.000012170 12 1 -0.000005891 -0.000003374 -0.000007490 13 1 -0.000041184 -0.000026525 0.000028981 14 1 0.000023382 0.000053201 0.000026799 15 1 0.000024080 -0.000032584 -0.000034570 16 1 -0.000053402 0.000019498 -0.000041105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283999 RMS 0.000087328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243081 RMS 0.000044175 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08748 0.00121 0.00843 0.00960 0.00972 Eigenvalues --- 0.01643 0.01730 0.02034 0.02384 0.02574 Eigenvalues --- 0.02770 0.02833 0.03418 0.03901 0.04003 Eigenvalues --- 0.04921 0.05177 0.05603 0.06086 0.06627 Eigenvalues --- 0.07036 0.07479 0.08814 0.09522 0.09713 Eigenvalues --- 0.10138 0.10303 0.11904 0.24187 0.24310 Eigenvalues --- 0.24376 0.24453 0.24557 0.24807 0.25490 Eigenvalues --- 0.26010 0.26406 0.26803 0.42709 0.45519 Eigenvalues --- 0.49187 0.55446 Eigenvectors required to have negative eigenvalues: R4 R10 D27 D25 D6 1 0.59740 0.55910 -0.20423 0.18762 0.15761 D3 D42 D43 R7 A8 1 0.14689 -0.13681 -0.12521 -0.12119 -0.11754 RFO step: Lambda0=8.038438755D-09 Lambda=-5.87937711D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00660084 RMS(Int)= 0.00002444 Iteration 2 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60692 0.00021 0.00000 0.00135 0.00135 2.60827 R2 2.66644 0.00013 0.00000 0.00053 0.00053 2.66697 R3 2.05922 -0.00001 0.00000 -0.00003 -0.00003 2.05919 R4 3.99733 0.00000 0.00000 -0.00392 -0.00392 3.99341 R5 2.04463 0.00002 0.00000 -0.00013 -0.00013 2.04450 R6 2.05141 -0.00003 0.00000 -0.00001 -0.00001 2.05140 R7 2.61120 -0.00005 0.00000 -0.00027 -0.00028 2.61092 R8 2.04710 -0.00001 0.00000 0.00031 0.00031 2.04742 R9 2.04623 0.00000 0.00000 -0.00005 -0.00005 2.04618 R10 3.99601 0.00000 0.00000 0.00335 0.00335 3.99936 R11 2.04727 0.00000 0.00000 -0.00018 -0.00018 2.04709 R12 2.04619 -0.00002 0.00000 -0.00010 -0.00010 2.04610 R13 2.60786 -0.00024 0.00000 -0.00170 -0.00169 2.60617 R14 2.04446 -0.00001 0.00000 0.00009 0.00009 2.04455 R15 2.05135 0.00002 0.00000 0.00011 0.00011 2.05146 R16 2.05913 0.00001 0.00000 0.00016 0.00016 2.05929 A1 2.10656 0.00004 0.00000 0.00158 0.00157 2.10813 A2 2.09710 -0.00003 0.00000 -0.00098 -0.00097 2.09613 A3 2.06547 -0.00001 0.00000 -0.00054 -0.00054 2.06494 A4 1.74506 -0.00008 0.00000 -0.00154 -0.00155 1.74351 A5 2.11045 0.00006 0.00000 0.00071 0.00071 2.11116 A6 2.12613 -0.00005 0.00000 -0.00231 -0.00231 2.12383 A7 1.78108 0.00003 0.00000 0.00141 0.00142 1.78250 A8 1.52480 0.00001 0.00000 0.00158 0.00158 1.52638 A9 1.97829 0.00000 0.00000 0.00103 0.00103 1.97932 A10 1.91825 0.00001 0.00000 -0.00011 -0.00014 1.91811 A11 1.57078 0.00000 0.00000 0.00150 0.00151 1.57230 A12 1.56472 -0.00002 0.00000 0.00023 0.00024 1.56496 A13 2.10648 -0.00003 0.00000 -0.00199 -0.00199 2.10450 A14 2.10947 0.00003 0.00000 0.00143 0.00144 2.11091 A15 1.99324 0.00000 0.00000 -0.00008 -0.00008 1.99316 A16 1.91719 0.00005 0.00000 0.00135 0.00132 1.91851 A17 2.10527 0.00002 0.00000 0.00122 0.00123 2.10650 A18 2.11058 -0.00002 0.00000 -0.00032 -0.00032 2.11027 A19 1.57377 -0.00004 0.00000 -0.00412 -0.00411 1.56966 A20 1.56324 -0.00001 0.00000 0.00040 0.00041 1.56365 A21 1.99320 0.00000 0.00000 -0.00003 -0.00004 1.99316 A22 1.74306 0.00001 0.00000 0.00077 0.00076 1.74381 A23 1.78177 0.00000 0.00000 -0.00029 -0.00028 1.78149 A24 1.52601 -0.00001 0.00000 -0.00183 -0.00182 1.52419 A25 2.11127 -0.00002 0.00000 -0.00011 -0.00011 2.11116 A26 2.12461 0.00004 0.00000 0.00140 0.00140 2.12601 A27 1.97905 -0.00001 0.00000 -0.00079 -0.00079 1.97826 A28 2.10678 -0.00001 0.00000 0.00002 0.00001 2.10680 A29 2.06562 0.00001 0.00000 -0.00053 -0.00053 2.06509 A30 2.09676 0.00000 0.00000 0.00047 0.00047 2.09723 D1 1.04034 -0.00002 0.00000 -0.00018 -0.00019 1.04015 D2 2.97138 -0.00002 0.00000 0.00077 0.00077 2.97215 D3 -0.58477 0.00002 0.00000 -0.00062 -0.00062 -0.58539 D4 -1.91894 -0.00002 0.00000 -0.00053 -0.00054 -1.91948 D5 0.01210 -0.00002 0.00000 0.00042 0.00042 0.01252 D6 2.73913 0.00003 0.00000 -0.00097 -0.00097 2.73817 D7 -0.00142 0.00001 0.00000 0.00380 0.00379 0.00237 D8 -2.96412 0.00002 0.00000 0.00407 0.00408 -2.96005 D9 2.96109 0.00000 0.00000 0.00409 0.00409 2.96518 D10 -0.00161 0.00001 0.00000 0.00437 0.00437 0.00276 D11 -0.90244 0.00005 0.00000 -0.00948 -0.00947 -0.91191 D12 1.24220 0.00002 0.00000 -0.01102 -0.01102 1.23119 D13 -3.04774 0.00003 0.00000 -0.01111 -0.01110 -3.05884 D14 -3.08104 0.00001 0.00000 -0.01017 -0.01017 -3.09121 D15 -0.93640 -0.00003 0.00000 -0.01171 -0.01171 -0.94811 D16 1.05685 -0.00002 0.00000 -0.01180 -0.01180 1.04505 D17 1.22436 0.00000 0.00000 -0.01162 -0.01162 1.21274 D18 -2.91418 -0.00003 0.00000 -0.01317 -0.01317 -2.92734 D19 -0.92093 -0.00003 0.00000 -0.01325 -0.01325 -0.93418 D20 -0.00804 0.00004 0.00000 0.01331 0.01332 0.00527 D21 1.78184 0.00003 0.00000 0.00964 0.00964 1.79148 D22 -1.78724 0.00003 0.00000 0.01203 0.01204 -1.77520 D23 -1.79548 0.00004 0.00000 0.01249 0.01249 -1.78298 D24 -0.00560 0.00004 0.00000 0.00882 0.00882 0.00322 D25 2.70852 0.00003 0.00000 0.01121 0.01121 2.71973 D26 1.77321 0.00004 0.00000 0.01424 0.01424 1.78744 D27 -2.72010 0.00003 0.00000 0.01057 0.01056 -2.70954 D28 -0.00598 0.00003 0.00000 0.01296 0.01296 0.00697 D29 0.91570 0.00003 0.00000 -0.01145 -0.01145 0.90426 D30 3.09468 0.00001 0.00000 -0.01138 -0.01138 3.08330 D31 -1.20966 -0.00001 0.00000 -0.01259 -0.01259 -1.22225 D32 -1.22866 0.00001 0.00000 -0.01132 -0.01132 -1.23998 D33 0.95032 -0.00001 0.00000 -0.01126 -0.01126 0.93906 D34 2.92916 -0.00002 0.00000 -0.01247 -0.01247 2.91670 D35 3.06133 0.00001 0.00000 -0.01132 -0.01132 3.05002 D36 -1.04287 -0.00001 0.00000 -0.01125 -0.01125 -1.05412 D37 0.93597 -0.00002 0.00000 -0.01246 -0.01246 0.92351 D38 -1.04156 0.00002 0.00000 0.00154 0.00155 -1.04001 D39 1.91795 0.00000 0.00000 0.00116 0.00116 1.91911 D40 -2.97238 0.00002 0.00000 0.00141 0.00141 -2.97097 D41 -0.01286 0.00001 0.00000 0.00102 0.00102 -0.01184 D42 0.58342 0.00001 0.00000 0.00014 0.00014 0.58355 D43 -2.74025 0.00000 0.00000 -0.00025 -0.00025 -2.74050 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.023059 0.001800 NO RMS Displacement 0.006600 0.001200 NO Predicted change in Energy=-2.952667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636097 0.943383 -0.346780 2 6 0 1.343996 0.051051 0.432757 3 6 0 0.543180 -1.769612 -0.281093 4 6 0 -0.836810 -1.729820 -0.226609 5 6 0 -1.474868 0.138707 0.535310 6 6 0 -0.773654 0.986259 -0.296520 7 1 0 1.142602 1.505372 -1.131006 8 1 0 2.406007 -0.094940 0.286699 9 1 0 1.061865 -1.630684 -1.222113 10 1 0 -1.420996 -1.562261 -1.123342 11 1 0 -2.551376 0.055643 0.466010 12 1 0 -1.299916 1.577522 -1.045494 13 1 0 -1.080118 -0.175708 1.496461 14 1 0 -1.376698 -2.229400 0.567926 15 1 0 1.114656 -2.306441 0.465682 16 1 0 1.000345 -0.240906 1.420224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380237 0.000000 3 C 2.715380 2.113221 0.000000 4 C 3.054490 2.891744 1.381638 0.000000 5 C 2.425234 2.822091 2.894946 2.116372 0.000000 6 C 1.411299 2.427118 3.054360 2.717713 1.379125 7 H 1.089674 2.144986 3.436158 3.899036 3.390507 8 H 2.147554 1.081903 2.568471 3.667722 3.895843 9 H 2.751964 2.376221 1.083446 2.146118 3.557287 10 H 3.333606 3.559410 2.147176 1.083273 2.376409 11 H 3.407154 3.895517 3.669604 2.570474 1.081929 12 H 2.153713 3.391992 3.896744 3.438539 2.144700 13 H 2.755957 2.656919 2.887096 2.333117 1.085586 14 H 3.867116 3.552592 2.148993 1.082748 2.370365 15 H 3.383854 2.368850 1.082794 2.149413 3.562195 16 H 2.158129 1.085554 2.332471 2.881677 2.655911 6 7 8 9 10 6 C 0.000000 7 H 2.153575 0.000000 8 H 3.408721 2.483360 0.000000 9 H 3.327798 3.138418 2.538059 0.000000 10 H 2.756381 3.997808 4.334420 2.485766 0.000000 11 H 2.146577 4.277575 4.962910 4.330008 2.534051 12 H 1.089727 2.445079 4.278520 3.987704 3.143081 13 H 2.158441 3.830157 3.690951 3.754423 2.983638 14 H 3.383990 4.814745 4.352456 3.083714 1.818632 15 H 3.871503 4.132809 2.567170 1.818814 3.083558 16 H 2.756849 3.094916 1.811649 2.986170 3.752146 11 12 13 14 15 11 H 0.000000 12 H 2.483327 0.000000 13 H 1.811063 3.095749 0.000000 14 H 2.571318 4.135417 2.273277 0.000000 15 H 4.361104 4.816532 3.227935 2.494642 0.000000 16 H 3.689605 3.831142 2.082881 3.214165 2.278300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253414 -0.716497 -0.283900 2 6 0 0.365688 -1.413786 0.510319 3 6 0 -1.461556 -0.678766 -0.255596 4 6 0 -1.451104 0.702828 -0.252169 5 6 0 0.393526 1.408167 0.508665 6 6 0 1.266388 0.694742 -0.285766 7 1 0 1.836134 -1.239682 -1.041596 8 1 0 0.243693 -2.483337 0.402194 9 1 0 -1.299438 -1.228903 -1.174792 10 1 0 -1.283812 1.256804 -1.167923 11 1 0 0.289091 2.479363 0.398199 12 1 0 1.856497 1.205307 -1.046423 13 1 0 0.074641 1.042727 1.479882 14 1 0 -1.972262 1.261073 0.515361 15 1 0 -1.996281 -1.233432 0.505230 16 1 0 0.053599 -1.040047 1.480549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971822 3.8673700 2.4551729 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0438612283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000075 0.000060 0.004728 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112862338989 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000285452 -0.000122201 0.000108659 2 6 -0.000501483 0.000457315 -0.000133266 3 6 0.000007872 -0.000040736 -0.000197574 4 6 -0.000070807 -0.000073818 0.000077400 5 6 -0.000290608 -0.000238662 0.000351947 6 6 0.000474429 0.000181693 -0.000194569 7 1 0.000001570 -0.000026995 -0.000037396 8 1 -0.000038737 -0.000022446 -0.000015732 9 1 0.000054753 -0.000092346 -0.000007843 10 1 0.000036461 0.000020659 -0.000016932 11 1 -0.000022167 -0.000020274 0.000011561 12 1 0.000007667 0.000016726 0.000024803 13 1 0.000030640 0.000013366 -0.000036934 14 1 0.000001856 -0.000063093 -0.000015196 15 1 -0.000030611 0.000084964 0.000058753 16 1 0.000053711 -0.000074152 0.000022318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501483 RMS 0.000161519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462332 RMS 0.000087134 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 25 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09040 0.00092 0.00745 0.00907 0.01016 Eigenvalues --- 0.01666 0.01884 0.02104 0.02451 0.02598 Eigenvalues --- 0.02774 0.02826 0.03376 0.03760 0.03995 Eigenvalues --- 0.04874 0.05176 0.05496 0.06268 0.06602 Eigenvalues --- 0.07041 0.07430 0.08765 0.09704 0.09823 Eigenvalues --- 0.10286 0.10407 0.12006 0.24200 0.24311 Eigenvalues --- 0.24379 0.24460 0.24562 0.24841 0.25508 Eigenvalues --- 0.26013 0.26409 0.26809 0.42661 0.45712 Eigenvalues --- 0.49212 0.55492 Eigenvectors required to have negative eigenvalues: R10 R4 D25 D27 D6 1 0.57725 0.57529 0.19421 -0.19265 0.15047 D42 D3 D43 A24 R7 1 -0.14816 0.14623 -0.14008 -0.12952 -0.12215 RFO step: Lambda0=8.778857799D-08 Lambda=-4.64843172D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187444 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60827 -0.00045 0.00000 -0.00101 -0.00101 2.60726 R2 2.66697 -0.00017 0.00000 -0.00034 -0.00034 2.66663 R3 2.05919 0.00001 0.00000 -0.00009 -0.00009 2.05910 R4 3.99341 0.00010 0.00000 0.00053 0.00053 3.99394 R5 2.04450 -0.00003 0.00000 0.00003 0.00003 2.04453 R6 2.05140 0.00002 0.00000 0.00007 0.00007 2.05147 R7 2.61092 0.00000 0.00000 0.00031 0.00031 2.61123 R8 2.04742 0.00002 0.00000 -0.00013 -0.00013 2.04729 R9 2.04618 -0.00002 0.00000 0.00007 0.00007 2.04626 R10 3.99936 0.00006 0.00000 -0.00120 -0.00121 3.99816 R11 2.04709 0.00000 0.00000 0.00007 0.00007 2.04716 R12 2.04610 0.00002 0.00000 0.00004 0.00004 2.04614 R13 2.60617 0.00046 0.00000 0.00146 0.00146 2.60763 R14 2.04455 0.00002 0.00000 -0.00007 -0.00007 2.04448 R15 2.05146 -0.00003 0.00000 -0.00012 -0.00012 2.05134 R16 2.05929 -0.00001 0.00000 -0.00013 -0.00013 2.05916 A1 2.10813 -0.00013 0.00000 -0.00194 -0.00194 2.10619 A2 2.09613 0.00007 0.00000 0.00102 0.00102 2.09715 A3 2.06494 0.00006 0.00000 0.00090 0.00090 2.06584 A4 1.74351 0.00018 0.00000 0.00090 0.00090 1.74441 A5 2.11116 -0.00009 0.00000 -0.00010 -0.00010 2.11106 A6 2.12383 0.00010 0.00000 0.00142 0.00142 2.12524 A7 1.78250 -0.00010 0.00000 -0.00158 -0.00158 1.78092 A8 1.52638 -0.00007 0.00000 -0.00040 -0.00040 1.52598 A9 1.97932 -0.00001 0.00000 -0.00090 -0.00090 1.97842 A10 1.91811 -0.00002 0.00000 -0.00042 -0.00042 1.91768 A11 1.57230 -0.00002 0.00000 0.00128 0.00128 1.57358 A12 1.56496 0.00002 0.00000 -0.00078 -0.00078 1.56418 A13 2.10450 0.00009 0.00000 0.00118 0.00118 2.10568 A14 2.11091 -0.00007 0.00000 -0.00107 -0.00107 2.10984 A15 1.99316 -0.00001 0.00000 -0.00014 -0.00014 1.99302 A16 1.91851 -0.00010 0.00000 -0.00068 -0.00068 1.91783 A17 2.10650 -0.00004 0.00000 -0.00072 -0.00072 2.10578 A18 2.11027 0.00002 0.00000 -0.00014 -0.00014 2.11013 A19 1.56966 0.00011 0.00000 0.00153 0.00153 1.57120 A20 1.56365 0.00001 0.00000 0.00052 0.00052 1.56417 A21 1.99316 0.00001 0.00000 0.00038 0.00038 1.99354 A22 1.74381 0.00000 0.00000 0.00024 0.00024 1.74406 A23 1.78149 -0.00003 0.00000 0.00013 0.00013 1.78162 A24 1.52419 0.00001 0.00000 0.00034 0.00034 1.52452 A25 2.11116 0.00005 0.00000 0.00010 0.00010 2.11126 A26 2.12601 -0.00005 0.00000 -0.00085 -0.00085 2.12517 A27 1.97826 0.00001 0.00000 0.00045 0.00045 1.97871 A28 2.10680 0.00002 0.00000 0.00016 0.00016 2.10696 A29 2.06509 -0.00001 0.00000 0.00040 0.00040 2.06548 A30 2.09723 -0.00001 0.00000 -0.00050 -0.00050 2.09673 D1 1.04015 0.00004 0.00000 0.00156 0.00156 1.04172 D2 2.97215 0.00000 0.00000 0.00020 0.00020 2.97235 D3 -0.58539 -0.00001 0.00000 0.00118 0.00118 -0.58421 D4 -1.91948 0.00004 0.00000 0.00156 0.00156 -1.91791 D5 0.01252 0.00000 0.00000 0.00020 0.00020 0.01272 D6 2.73817 -0.00001 0.00000 0.00118 0.00118 2.73935 D7 0.00237 -0.00002 0.00000 -0.00212 -0.00212 0.00025 D8 -2.96005 -0.00004 0.00000 -0.00245 -0.00245 -2.96249 D9 2.96518 -0.00002 0.00000 -0.00210 -0.00210 2.96308 D10 0.00276 -0.00004 0.00000 -0.00243 -0.00243 0.00033 D11 -0.91191 -0.00013 0.00000 0.00030 0.00030 -0.91162 D12 1.23119 -0.00005 0.00000 0.00204 0.00204 1.23322 D13 -3.05884 -0.00006 0.00000 0.00189 0.00189 -3.05695 D14 -3.09121 -0.00007 0.00000 0.00063 0.00063 -3.09057 D15 -0.94811 0.00001 0.00000 0.00237 0.00237 -0.94573 D16 1.04505 0.00001 0.00000 0.00223 0.00223 1.04728 D17 1.21274 -0.00003 0.00000 0.00172 0.00172 1.21446 D18 -2.92734 0.00005 0.00000 0.00345 0.00345 -2.92389 D19 -0.93418 0.00004 0.00000 0.00331 0.00331 -0.93088 D20 0.00527 -0.00008 0.00000 -0.00265 -0.00265 0.00262 D21 1.79148 -0.00003 0.00000 -0.00154 -0.00154 1.78994 D22 -1.77520 -0.00003 0.00000 -0.00278 -0.00278 -1.77798 D23 -1.78298 -0.00009 0.00000 -0.00458 -0.00458 -1.78756 D24 0.00322 -0.00004 0.00000 -0.00346 -0.00347 -0.00024 D25 2.71973 -0.00004 0.00000 -0.00470 -0.00470 2.71503 D26 1.78744 -0.00010 0.00000 -0.00447 -0.00447 1.78297 D27 -2.70954 -0.00005 0.00000 -0.00336 -0.00336 -2.71290 D28 0.00697 -0.00005 0.00000 -0.00460 -0.00460 0.00238 D29 0.90426 -0.00005 0.00000 0.00227 0.00227 0.90652 D30 3.08330 -0.00001 0.00000 0.00252 0.00252 3.08582 D31 -1.22225 0.00000 0.00000 0.00305 0.00305 -1.21919 D32 -1.23998 -0.00003 0.00000 0.00255 0.00255 -1.23743 D33 0.93906 0.00001 0.00000 0.00280 0.00280 0.94186 D34 2.91670 0.00002 0.00000 0.00334 0.00334 2.92003 D35 3.05002 -0.00005 0.00000 0.00219 0.00219 3.05221 D36 -1.05412 0.00000 0.00000 0.00244 0.00244 -1.05168 D37 0.92351 0.00000 0.00000 0.00298 0.00298 0.92649 D38 -1.04001 -0.00003 0.00000 0.00006 0.00006 -1.03996 D39 1.91911 -0.00001 0.00000 0.00048 0.00048 1.91960 D40 -2.97097 -0.00002 0.00000 -0.00032 -0.00032 -2.97129 D41 -0.01184 0.00000 0.00000 0.00011 0.00011 -0.01173 D42 0.58355 -0.00003 0.00000 0.00044 0.00044 0.58399 D43 -2.74050 -0.00001 0.00000 0.00086 0.00086 -2.73964 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006025 0.001800 NO RMS Displacement 0.001875 0.001200 NO Predicted change in Energy=-2.280156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636273 0.944082 -0.348034 2 6 0 1.342762 0.052119 0.432258 3 6 0 0.543062 -1.769717 -0.280687 4 6 0 -0.837144 -1.729557 -0.227775 5 6 0 -1.473946 0.137859 0.536145 6 6 0 -0.773241 0.986750 -0.296032 7 1 0 1.142523 1.505017 -1.133114 8 1 0 2.404647 -0.095149 0.286453 9 1 0 1.063848 -1.633872 -1.220919 10 1 0 -1.419606 -1.561407 -1.125562 11 1 0 -2.550523 0.055032 0.468222 12 1 0 -1.300799 1.578851 -1.043331 13 1 0 -1.077587 -0.176732 1.496503 14 1 0 -1.378026 -2.230329 0.565359 15 1 0 1.112704 -2.304757 0.468823 16 1 0 0.999364 -0.240026 1.419801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379703 0.000000 3 C 2.716234 2.113503 0.000000 4 C 3.055121 2.891713 1.381804 0.000000 5 C 2.425859 2.819927 2.893852 2.115734 0.000000 6 C 1.411118 2.425161 3.054668 2.717915 1.379899 7 H 1.089627 2.145086 3.436549 3.898870 3.391379 8 H 2.147026 1.081918 2.567357 3.666733 3.893600 9 H 2.755104 2.377678 1.083378 2.146919 3.559031 10 H 3.332966 3.558223 2.146923 1.083309 2.377336 11 H 3.407690 3.893452 3.668902 2.569988 1.081893 12 H 2.153745 3.390677 3.897994 3.438847 2.145037 13 H 2.756058 2.653881 2.884876 2.332855 1.085520 14 H 3.868925 3.553868 2.149079 1.082769 2.370310 15 H 3.383667 2.368360 1.082832 2.148956 3.558323 16 H 2.158515 1.085593 2.332343 2.882008 2.653471 6 7 8 9 10 6 C 0.000000 7 H 2.153940 0.000000 8 H 3.407164 2.483678 0.000000 9 H 3.331362 3.141103 2.537239 0.000000 10 H 2.756630 3.995938 4.332276 2.486340 0.000000 11 H 2.147304 4.278471 4.960777 4.332351 2.536138 12 H 1.089660 2.446085 4.277959 3.993079 3.143580 13 H 2.158587 3.830411 3.687389 3.754116 2.984884 14 H 3.384872 4.815682 4.352632 3.083715 1.818901 15 H 3.869859 4.132974 2.566076 1.818709 3.083380 16 H 2.755211 3.095649 1.811157 2.986699 3.751845 11 12 13 14 15 11 H 0.000000 12 H 2.483672 0.000000 13 H 1.811247 3.095586 0.000000 14 H 2.570421 4.135662 2.274765 0.000000 15 H 4.357504 4.816017 3.222110 2.493711 0.000000 16 H 3.687039 3.829632 2.079331 3.216110 2.276032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257008 -0.711449 -0.284799 2 6 0 0.372648 -1.410781 0.510449 3 6 0 -1.458931 -0.685017 -0.254719 4 6 0 -1.454020 0.696778 -0.253410 5 6 0 0.386504 1.409111 0.509077 6 6 0 1.263704 0.699653 -0.285474 7 1 0 1.840875 -1.232233 -1.043199 8 1 0 0.253952 -2.480786 0.402984 9 1 0 -1.297546 -1.236962 -1.172879 10 1 0 -1.288508 1.249360 -1.170371 11 1 0 0.277687 2.479933 0.399571 12 1 0 1.852359 1.213825 -1.044731 13 1 0 0.069118 1.041048 1.479721 14 1 0 -1.978723 1.253994 0.512479 15 1 0 -1.989524 -1.239691 0.509043 16 1 0 0.058831 -1.038258 1.480633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999806 3.8657506 2.4557845 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0481629902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000133 -0.000008 -0.002171 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860464743 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000178336 0.000066901 -0.000010683 2 6 0.000148929 -0.000145939 0.000045934 3 6 0.000003515 -0.000026443 0.000021534 4 6 -0.000018759 0.000092858 -0.000012631 5 6 0.000109427 0.000037195 -0.000104226 6 6 -0.000075706 -0.000074860 0.000037639 7 1 -0.000009389 -0.000000059 -0.000003113 8 1 0.000027608 0.000004215 -0.000001538 9 1 -0.000010886 0.000017808 0.000013688 10 1 -0.000006279 -0.000003228 0.000009049 11 1 0.000011201 0.000000755 -0.000009482 12 1 -0.000001981 0.000001144 -0.000002999 13 1 -0.000003080 0.000004244 0.000010112 14 1 -0.000007065 0.000001611 -0.000013629 15 1 0.000010980 0.000005517 0.000007805 16 1 -0.000000180 0.000018280 0.000012539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178336 RMS 0.000052480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161645 RMS 0.000029916 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 25 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08937 -0.00243 0.00806 0.00913 0.00998 Eigenvalues --- 0.01647 0.01900 0.02131 0.02463 0.02620 Eigenvalues --- 0.02775 0.02826 0.03374 0.03753 0.04003 Eigenvalues --- 0.04905 0.05331 0.05510 0.06242 0.06596 Eigenvalues --- 0.07030 0.07419 0.08763 0.09752 0.09894 Eigenvalues --- 0.10316 0.10556 0.12029 0.24203 0.24311 Eigenvalues --- 0.24380 0.24458 0.24566 0.24889 0.25508 Eigenvalues --- 0.26016 0.26416 0.26839 0.42692 0.46343 Eigenvalues --- 0.49241 0.55515 Eigenvectors required to have negative eigenvalues: R4 R10 D25 D27 D6 1 0.57944 0.57081 0.20593 -0.18551 0.14789 D42 D3 D43 A24 R7 1 -0.14665 0.14393 -0.14149 -0.12702 -0.12277 RFO step: Lambda0=3.608623771D-08 Lambda=-2.42978024D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08204125 RMS(Int)= 0.00353871 Iteration 2 RMS(Cart)= 0.00438010 RMS(Int)= 0.00112683 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00112683 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60726 0.00016 0.00000 0.00887 0.00955 2.61681 R2 2.66663 -0.00003 0.00000 0.00188 0.00255 2.66918 R3 2.05910 0.00000 0.00000 0.00221 0.00221 2.06131 R4 3.99394 -0.00003 0.00000 0.06196 0.06183 4.05577 R5 2.04453 0.00003 0.00000 0.00057 0.00057 2.04510 R6 2.05147 0.00001 0.00000 -0.00077 -0.00077 2.05070 R7 2.61123 0.00002 0.00000 -0.00382 -0.00452 2.60671 R8 2.04729 -0.00001 0.00000 -0.00375 -0.00375 2.04354 R9 2.04626 0.00001 0.00000 -0.00118 -0.00118 2.04508 R10 3.99816 -0.00006 0.00000 -0.03907 -0.03937 3.95879 R11 2.04716 0.00000 0.00000 0.00227 0.00227 2.04943 R12 2.04614 -0.00001 0.00000 -0.00046 -0.00046 2.04568 R13 2.60763 -0.00015 0.00000 -0.01883 -0.01883 2.58880 R14 2.04448 -0.00001 0.00000 0.00028 0.00028 2.04476 R15 2.05134 0.00001 0.00000 0.00369 0.00369 2.05503 R16 2.05916 0.00000 0.00000 0.00111 0.00111 2.06026 A1 2.10619 0.00005 0.00000 0.02749 0.02744 2.13364 A2 2.09715 -0.00002 0.00000 -0.01171 -0.01171 2.08544 A3 2.06584 -0.00003 0.00000 -0.01701 -0.01711 2.04873 A4 1.74441 -0.00007 0.00000 -0.01211 -0.01455 1.72986 A5 2.11106 0.00003 0.00000 0.00740 0.00759 2.11864 A6 2.12524 -0.00003 0.00000 -0.01045 -0.01030 2.11494 A7 1.78092 0.00003 0.00000 0.01378 0.01543 1.79635 A8 1.52598 0.00004 0.00000 -0.00694 -0.00686 1.51912 A9 1.97842 0.00000 0.00000 0.00492 0.00484 1.98326 A10 1.91768 0.00000 0.00000 0.01194 0.00665 1.92433 A11 1.57358 0.00001 0.00000 -0.05262 -0.05076 1.52282 A12 1.56418 -0.00002 0.00000 0.00605 0.00841 1.57258 A13 2.10568 -0.00003 0.00000 -0.00245 -0.00222 2.10346 A14 2.10984 0.00003 0.00000 0.00954 0.00949 2.11932 A15 1.99302 0.00000 0.00000 0.00662 0.00622 1.99925 A16 1.91783 0.00002 0.00000 -0.00147 -0.00679 1.91105 A17 2.10578 0.00001 0.00000 -0.00540 -0.00529 2.10048 A18 2.11013 -0.00001 0.00000 0.01213 0.01259 2.12272 A19 1.57120 -0.00003 0.00000 0.02904 0.03154 1.60274 A20 1.56417 0.00001 0.00000 -0.01787 -0.01577 1.54841 A21 1.99354 -0.00001 0.00000 -0.01135 -0.01144 1.98209 A22 1.74406 0.00000 0.00000 -0.02008 -0.02199 1.72206 A23 1.78162 0.00000 0.00000 -0.00321 -0.00169 1.77993 A24 1.52452 0.00001 0.00000 0.02540 0.02527 1.54979 A25 2.11126 -0.00002 0.00000 0.00098 0.00137 2.11263 A26 2.12517 0.00001 0.00000 -0.00104 -0.00112 2.12405 A27 1.97871 0.00000 0.00000 0.00014 0.00004 1.97875 A28 2.10696 0.00000 0.00000 -0.00730 -0.00815 2.09881 A29 2.06548 0.00000 0.00000 0.00079 0.00104 2.06652 A30 2.09673 0.00000 0.00000 0.00789 0.00835 2.10508 D1 1.04172 -0.00001 0.00000 -0.01680 -0.01830 1.02341 D2 2.97235 -0.00001 0.00000 -0.00526 -0.00642 2.96593 D3 -0.58421 0.00000 0.00000 0.00131 0.00090 -0.58331 D4 -1.91791 0.00000 0.00000 -0.00710 -0.00772 -1.92563 D5 0.01272 0.00000 0.00000 0.00444 0.00416 0.01688 D6 2.73935 0.00000 0.00000 0.01101 0.01148 2.75083 D7 0.00025 0.00000 0.00000 -0.04096 -0.04068 -0.04043 D8 -2.96249 0.00001 0.00000 -0.05051 -0.04952 -3.01202 D9 2.96308 0.00000 0.00000 -0.05005 -0.05063 2.91245 D10 0.00033 0.00000 0.00000 -0.05961 -0.05947 -0.05913 D11 -0.91162 0.00005 0.00000 0.16213 0.16166 -0.74996 D12 1.23322 0.00002 0.00000 0.13954 0.13940 1.37263 D13 -3.05695 0.00002 0.00000 0.14647 0.14607 -2.91088 D14 -3.09057 0.00003 0.00000 0.15374 0.15351 -2.93706 D15 -0.94573 0.00000 0.00000 0.13115 0.13125 -0.81448 D16 1.04728 0.00000 0.00000 0.13809 0.13792 1.18520 D17 1.21446 0.00002 0.00000 0.14959 0.14938 1.36384 D18 -2.92389 0.00000 0.00000 0.12700 0.12713 -2.79676 D19 -0.93088 0.00000 0.00000 0.13393 0.13379 -0.79708 D20 0.00262 0.00002 0.00000 -0.17173 -0.17220 -0.16958 D21 1.78994 0.00001 0.00000 -0.13869 -0.13961 1.65033 D22 -1.77798 0.00000 0.00000 -0.15411 -0.15366 -1.93164 D23 -1.78756 0.00003 0.00000 -0.11208 -0.11169 -1.89925 D24 -0.00024 0.00001 0.00000 -0.07904 -0.07910 -0.07934 D25 2.71503 0.00001 0.00000 -0.09446 -0.09315 2.62188 D26 1.78297 0.00001 0.00000 -0.15111 -0.15199 1.63098 D27 -2.71290 0.00000 0.00000 -0.11807 -0.11941 -2.83230 D28 0.00238 -0.00001 0.00000 -0.13348 -0.13346 -0.13108 D29 0.90652 0.00002 0.00000 0.15249 0.15188 1.05840 D30 3.08582 0.00000 0.00000 0.14471 0.14458 -3.05278 D31 -1.21919 0.00000 0.00000 0.15013 0.15003 -1.06916 D32 -1.23743 0.00001 0.00000 0.14621 0.14557 -1.09186 D33 0.94186 0.00000 0.00000 0.13842 0.13828 1.08014 D34 2.92003 0.00000 0.00000 0.14385 0.14373 3.06376 D35 3.05221 0.00002 0.00000 0.15772 0.15747 -3.07351 D36 -1.05168 0.00000 0.00000 0.14993 0.15018 -0.90151 D37 0.92649 0.00001 0.00000 0.15536 0.15563 1.08211 D38 -1.03996 -0.00001 0.00000 -0.01830 -0.01648 -1.05644 D39 1.91960 -0.00001 0.00000 -0.00934 -0.00824 1.91136 D40 -2.97129 0.00000 0.00000 -0.00053 0.00046 -2.97083 D41 -0.01173 0.00000 0.00000 0.00843 0.00870 -0.00303 D42 0.58399 0.00001 0.00000 -0.00081 -0.00041 0.58358 D43 -2.73964 0.00001 0.00000 0.00815 0.00783 -2.73180 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.289313 0.001800 NO RMS Displacement 0.081937 0.001200 NO Predicted change in Energy=-6.894273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611344 0.931709 -0.363710 2 6 0 1.378366 0.073443 0.406098 3 6 0 0.529909 -1.795609 -0.220820 4 6 0 -0.844373 -1.697603 -0.288013 5 6 0 -1.458762 0.113407 0.567195 6 6 0 -0.797470 0.972185 -0.270610 7 1 0 1.075151 1.470373 -1.191093 8 1 0 2.434611 -0.063865 0.214546 9 1 0 1.131053 -1.708845 -1.115531 10 1 0 -1.331472 -1.459391 -1.227245 11 1 0 -2.536517 0.022486 0.535753 12 1 0 -1.347437 1.580171 -0.989305 13 1 0 -1.025719 -0.211483 1.510340 14 1 0 -1.485419 -2.217733 0.412262 15 1 0 1.020261 -2.296905 0.603457 16 1 0 1.080788 -0.194175 1.414787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384755 0.000000 3 C 2.732272 2.146220 0.000000 4 C 3.006347 2.925571 1.379410 0.000000 5 C 2.412787 2.841979 2.867076 2.094902 0.000000 6 C 1.412467 2.449476 3.070032 2.670256 1.369936 7 H 1.090797 2.143449 3.450414 3.812637 3.369518 8 H 2.156350 1.082219 2.610818 3.697756 3.913328 9 H 2.794254 2.356495 1.081392 2.141780 3.585988 10 H 3.199622 3.515766 2.142585 1.084512 2.389542 11 H 3.397756 3.917360 3.644288 2.549636 1.082040 12 H 2.156084 3.412826 3.938386 3.389496 2.141608 13 H 2.738417 2.660857 2.815377 2.339982 1.087475 14 H 3.862322 3.667532 2.154188 1.082525 2.336435 15 H 3.395081 2.405357 1.082209 2.151916 3.457814 16 H 2.156628 1.085184 2.354415 2.977595 2.694872 6 7 8 9 10 6 C 0.000000 7 H 2.145272 0.000000 8 H 3.428574 2.485526 0.000000 9 H 3.408961 3.180607 2.484819 0.000000 10 H 2.666996 3.791656 4.267274 2.477647 0.000000 11 H 2.139260 4.257055 4.982242 4.378962 2.599279 12 H 1.090245 2.433456 4.296044 4.120251 3.048902 13 H 2.150570 3.813140 3.697940 3.713349 3.024092 14 H 3.333941 4.767535 4.477150 3.072302 1.812943 15 H 3.841235 4.173225 2.671723 1.820167 3.095730 16 H 2.780074 3.092145 1.813945 2.949451 3.794746 11 12 13 14 15 11 H 0.000000 12 H 2.483163 0.000000 13 H 1.813028 3.092209 0.000000 14 H 2.477627 4.050617 2.332839 0.000000 15 H 4.246743 4.814001 3.058996 2.514210 0.000000 16 H 3.728879 3.850226 2.108744 3.418371 2.254639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259786 -0.662271 -0.310311 2 6 0 0.428277 -1.443441 0.474490 3 6 0 -1.469891 -0.700915 -0.197727 4 6 0 -1.433423 0.673668 -0.307103 5 6 0 0.337909 1.396183 0.546692 6 6 0 1.235371 0.749130 -0.261150 7 1 0 1.828425 -1.126415 -1.117193 8 1 0 0.341145 -2.510271 0.314861 9 1 0 -1.345665 -1.324880 -1.072166 10 1 0 -1.206660 1.141820 -1.258721 11 1 0 0.198665 2.467180 0.480455 12 1 0 1.826109 1.303744 -0.990578 13 1 0 0.022070 0.978173 1.499643 14 1 0 -1.990100 1.311693 0.367356 15 1 0 -1.957976 -1.187871 0.636433 16 1 0 0.135817 -1.127300 1.470555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636726 3.8965803 2.4620016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0804382611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.005495 -0.001014 -0.010901 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113710427830 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.008164823 -0.002824987 0.001231708 2 6 -0.007417028 0.007252411 -0.002587075 3 6 -0.000479140 -0.000559297 -0.000633219 4 6 -0.000080989 -0.003365123 -0.000233581 5 6 -0.005319891 -0.003773267 0.006897998 6 6 0.005674679 0.006041232 -0.003523208 7 1 0.000561941 0.000388667 0.000343194 8 1 -0.001367542 -0.000089775 -0.000404274 9 1 0.000988319 0.000471735 -0.000354685 10 1 0.000064787 -0.001019198 -0.000448578 11 1 -0.000663964 0.000048055 0.000485447 12 1 0.000302341 -0.000689596 -0.000483910 13 1 -0.000524690 -0.000604523 -0.000330407 14 1 0.000504291 0.000366648 0.001230742 15 1 -0.000520294 -0.000572887 -0.000552614 16 1 0.000112357 -0.001070096 -0.000637537 ------------------------------------------------------------------- Cartesian Forces: Max 0.008164823 RMS 0.002835134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010137680 RMS 0.001706428 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 22 23 26 27 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08997 0.00163 0.00525 0.00770 0.00976 Eigenvalues --- 0.01725 0.01875 0.02114 0.02473 0.02606 Eigenvalues --- 0.02746 0.02816 0.03329 0.03739 0.04025 Eigenvalues --- 0.04951 0.05303 0.05613 0.06130 0.06562 Eigenvalues --- 0.07001 0.07342 0.08731 0.09627 0.09899 Eigenvalues --- 0.10281 0.10948 0.11861 0.24202 0.24308 Eigenvalues --- 0.24379 0.24453 0.24567 0.24970 0.25502 Eigenvalues --- 0.26028 0.26413 0.26885 0.42651 0.47564 Eigenvalues --- 0.49209 0.55514 Eigenvectors required to have negative eigenvalues: R4 R10 D25 D27 D6 1 0.58289 0.56571 0.19643 -0.19443 0.16080 D3 D42 D43 A24 R7 1 0.15313 -0.14361 -0.13817 -0.12550 -0.12388 RFO step: Lambda0=8.033091492D-05 Lambda=-1.38477972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04535801 RMS(Int)= 0.00107728 Iteration 2 RMS(Cart)= 0.00132328 RMS(Int)= 0.00032509 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00032509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61681 -0.00837 0.00000 -0.01097 -0.01069 2.60612 R2 2.66918 0.00026 0.00000 -0.00288 -0.00270 2.66648 R3 2.06131 0.00017 0.00000 -0.00198 -0.00198 2.05932 R4 4.05577 0.00188 0.00000 -0.03904 -0.03902 4.01675 R5 2.04510 -0.00125 0.00000 -0.00084 -0.00084 2.04426 R6 2.05070 -0.00036 0.00000 0.00014 0.00014 2.05085 R7 2.60671 -0.00044 0.00000 0.00508 0.00488 2.61159 R8 2.04354 0.00088 0.00000 0.00319 0.00319 2.04673 R9 2.04508 -0.00039 0.00000 0.00047 0.00047 2.04555 R10 3.95879 0.00273 0.00000 0.01702 0.01688 3.97567 R11 2.04943 0.00014 0.00000 -0.00126 -0.00126 2.04817 R12 2.04568 0.00032 0.00000 0.00064 0.00064 2.04632 R13 2.58880 0.01014 0.00000 0.02166 0.02157 2.61037 R14 2.04476 0.00064 0.00000 -0.00013 -0.00013 2.04463 R15 2.05503 -0.00031 0.00000 -0.00299 -0.00299 2.05204 R16 2.06026 -0.00022 0.00000 -0.00184 -0.00184 2.05842 A1 2.13364 -0.00244 0.00000 -0.02650 -0.02635 2.10728 A2 2.08544 0.00076 0.00000 0.01107 0.01098 2.09641 A3 2.04873 0.00168 0.00000 0.01656 0.01646 2.06519 A4 1.72986 0.00406 0.00000 0.02054 0.01984 1.74970 A5 2.11864 -0.00193 0.00000 -0.00806 -0.00799 2.11066 A6 2.11494 0.00153 0.00000 0.01218 0.01227 2.12722 A7 1.79635 -0.00161 0.00000 -0.01610 -0.01565 1.78070 A8 1.51912 -0.00229 0.00000 -0.00415 -0.00421 1.51491 A9 1.98326 0.00032 0.00000 -0.00425 -0.00434 1.97892 A10 1.92433 0.00000 0.00000 -0.00234 -0.00374 1.92058 A11 1.52282 -0.00097 0.00000 0.02842 0.02873 1.55155 A12 1.57258 0.00105 0.00000 0.00068 0.00143 1.57402 A13 2.10346 0.00135 0.00000 0.00519 0.00524 2.10870 A14 2.11932 -0.00130 0.00000 -0.00998 -0.01007 2.10925 A15 1.99925 -0.00008 0.00000 -0.00487 -0.00509 1.99416 A16 1.91105 -0.00172 0.00000 0.00213 0.00061 1.91166 A17 2.10048 -0.00058 0.00000 -0.00055 -0.00053 2.09995 A18 2.12272 0.00039 0.00000 -0.00939 -0.00922 2.11350 A19 1.60274 0.00192 0.00000 -0.00941 -0.00858 1.59416 A20 1.54841 -0.00018 0.00000 0.00882 0.00930 1.55770 A21 1.98209 0.00028 0.00000 0.00999 0.00995 1.99204 A22 1.72206 0.00029 0.00000 0.01793 0.01746 1.73953 A23 1.77993 -0.00010 0.00000 0.00258 0.00297 1.78290 A24 1.54979 -0.00034 0.00000 -0.01301 -0.01309 1.53670 A25 2.11263 0.00079 0.00000 -0.00048 -0.00041 2.11222 A26 2.12405 -0.00050 0.00000 -0.00153 -0.00157 2.12248 A27 1.97875 -0.00029 0.00000 -0.00162 -0.00165 1.97710 A28 2.09881 -0.00008 0.00000 0.00546 0.00519 2.10400 A29 2.06652 -0.00015 0.00000 0.00080 0.00086 2.06738 A30 2.10508 0.00021 0.00000 -0.00741 -0.00726 2.09782 D1 1.02341 -0.00001 0.00000 0.01063 0.01032 1.03373 D2 2.96593 0.00011 0.00000 0.00208 0.00175 2.96768 D3 -0.58331 -0.00006 0.00000 0.00076 0.00060 -0.58270 D4 -1.92563 -0.00019 0.00000 0.00171 0.00167 -1.92397 D5 0.01688 -0.00008 0.00000 -0.00684 -0.00690 0.00998 D6 2.75083 -0.00025 0.00000 -0.00816 -0.00805 2.74278 D7 -0.04043 0.00001 0.00000 0.02185 0.02203 -0.01840 D8 -3.01202 0.00015 0.00000 0.03021 0.03057 -2.98144 D9 2.91245 0.00011 0.00000 0.03015 0.03007 2.94252 D10 -0.05913 0.00025 0.00000 0.03851 0.03861 -0.02052 D11 -0.74996 -0.00210 0.00000 -0.09234 -0.09261 -0.84257 D12 1.37263 -0.00103 0.00000 -0.07565 -0.07581 1.29682 D13 -2.91088 -0.00115 0.00000 -0.08113 -0.08131 -2.99219 D14 -2.93706 -0.00103 0.00000 -0.08591 -0.08597 -3.02304 D15 -0.81448 0.00004 0.00000 -0.06922 -0.06918 -0.88366 D16 1.18520 -0.00007 0.00000 -0.07470 -0.07468 1.11052 D17 1.36384 -0.00076 0.00000 -0.07990 -0.08003 1.28381 D18 -2.79676 0.00031 0.00000 -0.06321 -0.06323 -2.85999 D19 -0.79708 0.00019 0.00000 -0.06869 -0.06873 -0.86581 D20 -0.16958 -0.00134 0.00000 0.09105 0.09067 -0.07891 D21 1.65033 -0.00040 0.00000 0.08032 0.07995 1.73028 D22 -1.93164 -0.00010 0.00000 0.08289 0.08291 -1.84873 D23 -1.89925 -0.00077 0.00000 0.05458 0.05453 -1.84472 D24 -0.07934 0.00017 0.00000 0.04385 0.04382 -0.03553 D25 2.62188 0.00047 0.00000 0.04642 0.04677 2.66865 D26 1.63098 -0.00067 0.00000 0.08505 0.08466 1.71564 D27 -2.83230 0.00027 0.00000 0.07431 0.07394 -2.75836 D28 -0.13108 0.00057 0.00000 0.07689 0.07690 -0.05418 D29 1.05840 -0.00117 0.00000 -0.08125 -0.08150 0.97690 D30 -3.05278 -0.00025 0.00000 -0.07442 -0.07444 -3.12722 D31 -1.06916 -0.00063 0.00000 -0.07880 -0.07883 -1.14799 D32 -1.09186 -0.00092 0.00000 -0.07705 -0.07730 -1.16916 D33 1.08014 0.00000 0.00000 -0.07022 -0.07023 1.00991 D34 3.06376 -0.00038 0.00000 -0.07459 -0.07463 2.98913 D35 -3.07351 -0.00117 0.00000 -0.08736 -0.08752 3.12216 D36 -0.90151 -0.00025 0.00000 -0.08053 -0.08045 -0.98196 D37 1.08211 -0.00063 0.00000 -0.08490 -0.08485 0.99727 D38 -1.05644 0.00005 0.00000 0.00770 0.00826 -1.04818 D39 1.91136 -0.00013 0.00000 0.00000 0.00039 1.91175 D40 -2.97083 -0.00034 0.00000 -0.00772 -0.00747 -2.97830 D41 -0.00303 -0.00052 0.00000 -0.01543 -0.01534 -0.01837 D42 0.58358 -0.00028 0.00000 0.00320 0.00331 0.58689 D43 -2.73180 -0.00046 0.00000 -0.00451 -0.00455 -2.73636 Item Value Threshold Converged? Maximum Force 0.010138 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.164156 0.001800 NO RMS Displacement 0.045349 0.001200 NO Predicted change in Energy=-7.690840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628287 0.946711 -0.359152 2 6 0 1.350904 0.064865 0.416794 3 6 0 0.537600 -1.781576 -0.251971 4 6 0 -0.842908 -1.717581 -0.255071 5 6 0 -1.463422 0.123954 0.551045 6 6 0 -0.780295 0.985281 -0.285364 7 1 0 1.119587 1.501130 -1.158396 8 1 0 2.409833 -0.082281 0.251691 9 1 0 1.100216 -1.672534 -1.171013 10 1 0 -1.379584 -1.523951 -1.176596 11 1 0 -2.541247 0.040739 0.505948 12 1 0 -1.322143 1.582799 -1.017401 13 1 0 -1.047803 -0.194696 1.502302 14 1 0 -1.428148 -2.228729 0.499129 15 1 0 1.067323 -2.303748 0.534441 16 1 0 1.026113 -0.222215 1.411724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379101 0.000000 3 C 2.731897 2.125572 0.000000 4 C 3.045275 2.905397 1.381994 0.000000 5 C 2.425001 2.818146 2.877494 2.103833 0.000000 6 C 1.411040 2.425324 3.064875 2.703757 1.381349 7 H 1.089747 2.144199 3.454921 3.876530 3.389799 8 H 2.146127 1.081777 2.578087 3.675777 3.890276 9 H 2.782495 2.366966 1.083081 2.148653 3.572827 10 H 3.286933 3.538191 2.144038 1.083846 2.389009 11 H 3.408097 3.893247 3.657127 2.560312 1.081973 12 H 2.154548 3.392082 3.919636 3.421012 2.146674 13 H 2.752653 2.645656 2.847661 2.334421 1.085895 14 H 3.879303 3.604232 2.151340 1.082865 2.353521 15 H 3.399521 2.388428 1.082457 2.148465 3.506948 16 H 2.158855 1.085261 2.331981 2.916773 2.656762 6 7 8 9 10 6 C 0.000000 7 H 2.153564 0.000000 8 H 3.406616 2.481989 0.000000 9 H 3.374118 3.173748 2.503615 0.000000 10 H 2.729411 3.923940 4.298616 2.484254 0.000000 11 H 2.149253 4.278375 4.959130 4.359789 2.574621 12 H 1.089269 2.447161 4.279104 4.060618 3.111357 13 H 2.158624 3.827888 3.678575 3.734248 3.008903 14 H 3.371202 4.811465 4.404380 3.080804 1.818551 15 H 3.860503 4.164796 2.610976 1.818815 3.085950 16 H 2.757039 3.095832 1.811060 2.963013 3.765806 11 12 13 14 15 11 H 0.000000 12 H 2.486917 0.000000 13 H 1.810670 3.095748 0.000000 14 H 2.527750 4.103517 2.299633 0.000000 15 H 4.303395 4.819026 3.139843 2.496848 0.000000 16 H 3.689937 3.830539 2.076075 3.298837 2.259226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283876 -0.659527 -0.295834 2 6 0 0.435596 -1.405620 0.495169 3 6 0 -1.446221 -0.731183 -0.227294 4 6 0 -1.465598 0.649623 -0.281208 5 6 0 0.322732 1.410109 0.524801 6 6 0 1.236265 0.750545 -0.274297 7 1 0 1.878960 -1.145067 -1.068928 8 1 0 0.355125 -2.476868 0.367911 9 1 0 -1.289536 -1.319341 -1.123165 10 1 0 -1.290779 1.163040 -1.219591 11 1 0 0.175328 2.478502 0.438348 12 1 0 1.811011 1.300627 -1.018329 13 1 0 0.015380 1.010922 1.486754 14 1 0 -2.022482 1.229852 0.443921 15 1 0 -1.947321 -1.262597 0.571587 16 1 0 0.114418 -1.062747 1.473471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027237 3.8635133 2.4567650 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0509069809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.004053 0.001235 -0.007206 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112960524981 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000323478 -0.000118975 -0.000252426 2 6 0.000259937 -0.000537228 0.000209982 3 6 0.000156658 0.000318577 -0.000188675 4 6 0.000108362 0.000179764 0.000099647 5 6 0.000343032 0.000525455 -0.000564869 6 6 -0.000220375 -0.000465142 0.000581865 7 1 0.000000921 0.000213055 0.000129006 8 1 0.000030447 -0.000078549 0.000075127 9 1 -0.000124331 0.000221658 0.000023415 10 1 -0.000253130 -0.000231474 0.000075323 11 1 0.000032106 0.000077067 -0.000215060 12 1 -0.000039491 -0.000116349 -0.000115013 13 1 -0.000094304 -0.000077856 0.000010255 14 1 0.000157951 0.000162187 0.000254337 15 1 0.000058917 -0.000146955 -0.000127529 16 1 -0.000093222 0.000074765 0.000004614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581865 RMS 0.000234795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844166 RMS 0.000134711 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 23 24 25 26 27 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08903 0.00112 0.00720 0.00906 0.01024 Eigenvalues --- 0.01716 0.01874 0.02119 0.02484 0.02610 Eigenvalues --- 0.02734 0.02844 0.03330 0.03780 0.04052 Eigenvalues --- 0.04955 0.05324 0.05620 0.06151 0.06598 Eigenvalues --- 0.07010 0.07346 0.08746 0.09686 0.09912 Eigenvalues --- 0.10304 0.11011 0.12032 0.24204 0.24309 Eigenvalues --- 0.24381 0.24457 0.24574 0.24998 0.25504 Eigenvalues --- 0.26034 0.26421 0.26896 0.42706 0.47873 Eigenvalues --- 0.49363 0.55683 Eigenvectors required to have negative eigenvalues: R4 R10 D25 D27 D6 1 0.59134 0.55733 0.19931 -0.19302 0.15234 D3 D42 D43 A24 R7 1 0.15221 -0.14073 -0.13821 -0.12445 -0.12368 RFO step: Lambda0=6.230701819D-07 Lambda=-2.75942773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04777469 RMS(Int)= 0.00121984 Iteration 2 RMS(Cart)= 0.00150056 RMS(Int)= 0.00040982 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00040982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60612 0.00034 0.00000 0.00418 0.00426 2.61038 R2 2.66648 -0.00002 0.00000 -0.00063 -0.00033 2.66615 R3 2.05932 0.00001 0.00000 0.00012 0.00012 2.05945 R4 4.01675 -0.00034 0.00000 -0.04147 -0.04155 3.97520 R5 2.04426 0.00003 0.00000 0.00085 0.00085 2.04512 R6 2.05085 0.00001 0.00000 0.00083 0.00083 2.05167 R7 2.61159 -0.00001 0.00000 -0.00124 -0.00154 2.61005 R8 2.04673 -0.00006 0.00000 0.00028 0.00028 2.04701 R9 2.04555 0.00001 0.00000 0.00130 0.00130 2.04685 R10 3.97567 -0.00020 0.00000 0.04361 0.04348 4.01915 R11 2.04817 0.00002 0.00000 -0.00175 -0.00175 2.04642 R12 2.04632 0.00002 0.00000 -0.00029 -0.00029 2.04603 R13 2.61037 -0.00084 0.00000 -0.00983 -0.00960 2.60077 R14 2.04463 -0.00003 0.00000 -0.00082 -0.00082 2.04382 R15 2.05204 0.00000 0.00000 -0.00103 -0.00103 2.05101 R16 2.05842 0.00003 0.00000 0.00192 0.00192 2.06034 A1 2.10728 0.00010 0.00000 0.00365 0.00340 2.11068 A2 2.09641 -0.00001 0.00000 -0.00089 -0.00076 2.09565 A3 2.06519 -0.00008 0.00000 -0.00225 -0.00217 2.06302 A4 1.74970 -0.00021 0.00000 -0.00632 -0.00698 1.74272 A5 2.11066 0.00009 0.00000 -0.00004 0.00012 2.11077 A6 2.12722 -0.00005 0.00000 -0.00516 -0.00525 2.12196 A7 1.78070 0.00007 0.00000 -0.00084 -0.00035 1.78036 A8 1.51491 0.00009 0.00000 0.02078 0.02079 1.53570 A9 1.97892 -0.00001 0.00000 0.00034 0.00025 1.97918 A10 1.92058 -0.00004 0.00000 -0.00110 -0.00303 1.91756 A11 1.55155 0.00010 0.00000 0.02911 0.03003 1.58158 A12 1.57402 -0.00006 0.00000 -0.01337 -0.01266 1.56136 A13 2.10870 -0.00004 0.00000 -0.00553 -0.00561 2.10309 A14 2.10925 0.00003 0.00000 0.00020 0.00034 2.10960 A15 1.99416 0.00002 0.00000 -0.00022 -0.00022 1.99394 A16 1.91166 0.00012 0.00000 0.01100 0.00906 1.92072 A17 2.09995 0.00009 0.00000 0.01127 0.01140 2.11135 A18 2.11350 -0.00006 0.00000 -0.00263 -0.00261 2.11089 A19 1.59416 -0.00016 0.00000 -0.03612 -0.03532 1.55884 A20 1.55770 0.00001 0.00000 0.00136 0.00230 1.56000 A21 1.99204 -0.00002 0.00000 0.00043 0.00019 1.99223 A22 1.73953 -0.00003 0.00000 0.00082 -0.00004 1.73949 A23 1.78290 0.00000 0.00000 -0.00259 -0.00199 1.78092 A24 1.53670 0.00000 0.00000 -0.02140 -0.02132 1.51538 A25 2.11222 -0.00001 0.00000 0.00037 0.00043 2.11265 A26 2.12248 -0.00001 0.00000 0.00352 0.00345 2.12593 A27 1.97710 0.00003 0.00000 0.00514 0.00497 1.98208 A28 2.10400 0.00005 0.00000 0.00447 0.00438 2.10838 A29 2.06738 -0.00001 0.00000 -0.00367 -0.00367 2.06371 A30 2.09782 -0.00005 0.00000 -0.00095 -0.00091 2.09691 D1 1.03373 0.00000 0.00000 0.01018 0.00964 1.04337 D2 2.96768 -0.00003 0.00000 0.00464 0.00432 2.97200 D3 -0.58270 0.00004 0.00000 -0.00960 -0.00970 -0.59240 D4 -1.92397 -0.00005 0.00000 0.00715 0.00684 -1.91713 D5 0.00998 -0.00008 0.00000 0.00161 0.00152 0.01150 D6 2.74278 -0.00001 0.00000 -0.01264 -0.01250 2.73028 D7 -0.01840 0.00010 0.00000 0.02838 0.02834 0.00994 D8 -2.98144 0.00010 0.00000 0.02952 0.02975 -2.95170 D9 2.94252 0.00015 0.00000 0.03149 0.03122 2.97374 D10 -0.02052 0.00016 0.00000 0.03263 0.03263 0.01210 D11 -0.84257 -0.00001 0.00000 -0.08329 -0.08312 -0.92569 D12 1.29682 -0.00002 0.00000 -0.07728 -0.07703 1.21978 D13 -2.99219 -0.00001 0.00000 -0.07738 -0.07734 -3.06953 D14 -3.02304 -0.00005 0.00000 -0.08049 -0.08045 -3.10349 D15 -0.88366 -0.00006 0.00000 -0.07448 -0.07436 -0.95802 D16 1.11052 -0.00005 0.00000 -0.07459 -0.07467 1.03585 D17 1.28381 -0.00006 0.00000 -0.08512 -0.08511 1.19871 D18 -2.85999 -0.00007 0.00000 -0.07912 -0.07902 -2.93901 D19 -0.86581 -0.00006 0.00000 -0.07922 -0.07932 -0.94514 D20 -0.07891 0.00025 0.00000 0.10301 0.10319 0.02428 D21 1.73028 0.00018 0.00000 0.07062 0.07043 1.80070 D22 -1.84873 0.00019 0.00000 0.09501 0.09534 -1.75339 D23 -1.84472 0.00018 0.00000 0.06970 0.07007 -1.77465 D24 -0.03553 0.00011 0.00000 0.03731 0.03731 0.00178 D25 2.66865 0.00011 0.00000 0.06170 0.06222 2.73087 D26 1.71564 0.00016 0.00000 0.08534 0.08522 1.80085 D27 -2.75836 0.00009 0.00000 0.05295 0.05245 -2.70591 D28 -0.05418 0.00010 0.00000 0.07734 0.07736 0.02318 D29 0.97690 -0.00008 0.00000 -0.08923 -0.08920 0.88770 D30 -3.12722 -0.00010 0.00000 -0.08944 -0.08946 3.06651 D31 -1.14799 -0.00007 0.00000 -0.08903 -0.08902 -1.23701 D32 -1.16916 -0.00013 0.00000 -0.08856 -0.08852 -1.25768 D33 1.00991 -0.00016 0.00000 -0.08877 -0.08878 0.92113 D34 2.98913 -0.00012 0.00000 -0.08836 -0.08834 2.90079 D35 3.12216 -0.00012 0.00000 -0.08916 -0.08909 3.03307 D36 -0.98196 -0.00014 0.00000 -0.08937 -0.08935 -1.07131 D37 0.99727 -0.00010 0.00000 -0.08896 -0.08891 0.90836 D38 -1.04818 -0.00001 0.00000 0.01156 0.01213 -1.03605 D39 1.91175 -0.00001 0.00000 0.01014 0.01043 1.92218 D40 -2.97830 0.00002 0.00000 0.01403 0.01444 -2.96386 D41 -0.01837 0.00002 0.00000 0.01261 0.01274 -0.00563 D42 0.58689 -0.00003 0.00000 -0.01271 -0.01262 0.57427 D43 -2.73636 -0.00003 0.00000 -0.01413 -0.01432 -2.75068 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.156976 0.001800 NO RMS Displacement 0.047723 0.001200 NO Predicted change in Energy=-1.645777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634925 0.939638 -0.342674 2 6 0 1.341168 0.043380 0.435839 3 6 0 0.547690 -1.765331 -0.288061 4 6 0 -0.831526 -1.732584 -0.222122 5 6 0 -1.480962 0.146537 0.533250 6 6 0 -0.774449 0.986152 -0.297412 7 1 0 1.144066 1.504277 -1.123475 8 1 0 2.403627 -0.102864 0.290881 9 1 0 1.056375 -1.623546 -1.233854 10 1 0 -1.428149 -1.566983 -1.110564 11 1 0 -2.556378 0.061103 0.456352 12 1 0 -1.295696 1.575534 -1.052162 13 1 0 -1.087973 -0.171721 1.493592 14 1 0 -1.362330 -2.226125 0.582197 15 1 0 1.126855 -2.303761 0.452119 16 1 0 0.997070 -0.245542 1.424203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381355 0.000000 3 C 2.706926 2.103586 0.000000 4 C 3.050538 2.882284 1.381180 0.000000 5 C 2.423475 2.825695 2.906066 2.126840 0.000000 6 C 1.410868 2.429467 3.052671 2.720377 1.376268 7 H 1.089813 2.145817 3.426940 3.897778 3.388063 8 H 2.148606 1.082229 2.558021 3.658603 3.900125 9 H 2.746221 2.376473 1.083230 2.144682 3.562854 10 H 3.336027 3.557211 2.149370 1.082919 2.375093 11 H 3.405096 3.897640 3.677669 2.579293 1.081541 12 H 2.152913 3.393331 3.891440 3.442102 2.142402 13 H 2.752338 2.658164 2.896424 2.333609 1.085350 14 H 3.855706 3.532843 2.148921 1.082712 2.376130 15 H 3.375400 2.356961 1.083147 2.148512 3.579281 16 H 2.158160 1.085699 2.333141 2.874968 2.662361 6 7 8 9 10 6 C 0.000000 7 H 2.152100 0.000000 8 H 3.410603 2.483908 0.000000 9 H 3.322554 3.130998 2.540153 0.000000 10 H 2.758086 4.006132 4.334767 2.488224 0.000000 11 H 2.144562 4.274563 4.965472 4.329760 2.525627 12 H 1.090283 2.441844 4.278525 3.974841 3.145849 13 H 2.155611 3.826226 3.693579 3.760982 2.973904 14 H 3.382017 4.806999 4.333075 3.084036 1.817757 15 H 3.873020 4.121159 2.549528 1.819386 3.084294 16 H 2.760309 3.094210 1.811954 2.994607 3.748725 11 12 13 14 15 11 H 0.000000 12 H 2.481619 0.000000 13 H 1.812812 3.094659 0.000000 14 H 2.583215 4.138621 2.264175 0.000000 15 H 4.377077 4.814618 3.245878 2.493791 0.000000 16 H 3.695640 3.834772 2.087503 3.193502 2.279924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205040 -0.788245 -0.280765 2 6 0 0.274471 -1.429593 0.513498 3 6 0 -1.494995 -0.596260 -0.260851 4 6 0 -1.409963 0.782228 -0.246822 5 6 0 0.484966 1.388238 0.505139 6 6 0 1.305197 0.619042 -0.288380 7 1 0 1.757589 -1.347998 -1.035125 8 1 0 0.089000 -2.490499 0.407200 9 1 0 -1.363277 -1.145807 -1.184991 10 1 0 -1.212571 1.337671 -1.155245 11 1 0 0.441689 2.462389 0.386580 12 1 0 1.921786 1.088235 -1.055449 13 1 0 0.142131 1.044686 1.475923 14 1 0 -1.890876 1.361812 0.531041 15 1 0 -2.062749 -1.125780 0.494444 16 1 0 -0.011021 -1.037172 1.484705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3936706 3.8733479 2.4563446 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0647607641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998755 0.001843 -0.000425 0.049847 Ang= 5.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112894104456 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001832567 -0.000150596 0.000401352 2 6 -0.001025178 0.001648556 -0.000587085 3 6 -0.000439586 -0.000464151 0.000006366 4 6 -0.000366096 -0.000537607 0.000164489 5 6 -0.000980686 -0.001444308 0.001516610 6 6 0.000725192 0.001505870 -0.001445487 7 1 0.000101632 -0.000239852 -0.000096902 8 1 -0.000128059 0.000132034 0.000000711 9 1 0.000244657 -0.000082596 -0.000160749 10 1 0.000283675 -0.000038119 -0.000175391 11 1 -0.000179920 0.000003810 0.000273013 12 1 0.000092001 0.000107922 0.000107327 13 1 -0.000222246 0.000015658 0.000192053 14 1 0.000066301 -0.000154266 -0.000094497 15 1 -0.000007530 -0.000065815 -0.000039887 16 1 0.000003277 -0.000236538 -0.000061924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832567 RMS 0.000635567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696588 RMS 0.000387967 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 25 27 28 29 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08961 0.00172 0.00617 0.00882 0.00987 Eigenvalues --- 0.01645 0.01842 0.02141 0.02453 0.02629 Eigenvalues --- 0.02750 0.02932 0.03336 0.03799 0.04057 Eigenvalues --- 0.04950 0.05274 0.05665 0.06123 0.06586 Eigenvalues --- 0.07010 0.07377 0.08755 0.09710 0.09909 Eigenvalues --- 0.10324 0.11135 0.12149 0.24209 0.24310 Eigenvalues --- 0.24383 0.24456 0.24578 0.25035 0.25513 Eigenvalues --- 0.26050 0.26424 0.26922 0.42835 0.48596 Eigenvalues --- 0.49409 0.55714 Eigenvectors required to have negative eigenvalues: R4 R10 D25 D27 D3 1 0.58452 0.56510 0.20111 -0.19536 0.14531 D42 D6 D43 R7 A24 1 -0.14468 0.14127 -0.14055 -0.12367 -0.12159 RFO step: Lambda0=3.716961250D-06 Lambda=-7.12516684D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01130449 RMS(Int)= 0.00007015 Iteration 2 RMS(Cart)= 0.00008110 RMS(Int)= 0.00002632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 -0.00136 0.00000 -0.00287 -0.00287 2.60752 R2 2.66615 0.00052 0.00000 0.00057 0.00059 2.66674 R3 2.05945 -0.00001 0.00000 -0.00030 -0.00030 2.05915 R4 3.97520 0.00085 0.00000 0.02086 0.02085 3.99605 R5 2.04512 -0.00014 0.00000 -0.00058 -0.00058 2.04454 R6 2.05167 0.00001 0.00000 -0.00034 -0.00034 2.05133 R7 2.61005 0.00007 0.00000 0.00112 0.00110 2.61115 R8 2.04701 0.00024 0.00000 0.00023 0.00023 2.04723 R9 2.04685 0.00000 0.00000 -0.00064 -0.00064 2.04621 R10 4.01915 0.00053 0.00000 -0.02233 -0.02234 3.99681 R11 2.04642 -0.00002 0.00000 0.00082 0.00082 2.04724 R12 2.04603 -0.00003 0.00000 0.00018 0.00018 2.04621 R13 2.60077 0.00270 0.00000 0.00657 0.00659 2.60736 R14 2.04382 0.00016 0.00000 0.00071 0.00071 2.04452 R15 2.05101 0.00008 0.00000 0.00042 0.00042 2.05143 R16 2.06034 -0.00006 0.00000 -0.00117 -0.00117 2.05917 A1 2.11068 -0.00040 0.00000 -0.00365 -0.00366 2.10702 A2 2.09565 0.00005 0.00000 0.00110 0.00111 2.09676 A3 2.06302 0.00034 0.00000 0.00238 0.00238 2.06541 A4 1.74272 0.00068 0.00000 0.00137 0.00135 1.74407 A5 2.11077 -0.00038 0.00000 0.00000 0.00000 2.11078 A6 2.12196 0.00029 0.00000 0.00351 0.00348 2.12545 A7 1.78036 -0.00013 0.00000 0.00130 0.00132 1.78168 A8 1.53570 -0.00044 0.00000 -0.01051 -0.01050 1.52520 A9 1.97918 0.00005 0.00000 -0.00051 -0.00052 1.97866 A10 1.91756 0.00016 0.00000 0.00039 0.00029 1.91784 A11 1.58158 -0.00031 0.00000 -0.00928 -0.00922 1.57236 A12 1.56136 0.00021 0.00000 0.00268 0.00271 1.56407 A13 2.10309 0.00025 0.00000 0.00276 0.00274 2.10583 A14 2.10960 -0.00024 0.00000 0.00044 0.00045 2.11004 A15 1.99394 -0.00005 0.00000 -0.00081 -0.00082 1.99312 A16 1.92072 -0.00029 0.00000 -0.00256 -0.00266 1.91805 A17 2.11135 -0.00024 0.00000 -0.00561 -0.00562 2.10574 A18 2.11089 0.00009 0.00000 -0.00079 -0.00080 2.11009 A19 1.55884 0.00045 0.00000 0.01271 0.01275 1.57159 A20 1.56000 -0.00001 0.00000 0.00408 0.00414 1.56414 A21 1.99223 0.00011 0.00000 0.00122 0.00114 1.99338 A22 1.73949 0.00002 0.00000 0.00488 0.00484 1.74433 A23 1.78092 0.00005 0.00000 0.00063 0.00067 1.78158 A24 1.51538 0.00006 0.00000 0.00982 0.00983 1.52521 A25 2.11265 0.00008 0.00000 -0.00149 -0.00152 2.11113 A26 2.12593 0.00002 0.00000 -0.00087 -0.00093 2.12500 A27 1.98208 -0.00016 0.00000 -0.00339 -0.00343 1.97865 A28 2.10838 -0.00012 0.00000 -0.00160 -0.00159 2.10679 A29 2.06371 0.00000 0.00000 0.00175 0.00174 2.06545 A30 2.09691 0.00013 0.00000 0.00001 0.00000 2.09691 D1 1.04337 -0.00009 0.00000 -0.00264 -0.00267 1.04071 D2 2.97200 0.00006 0.00000 -0.00007 -0.00008 2.97192 D3 -0.59240 -0.00005 0.00000 0.00829 0.00829 -0.58412 D4 -1.91713 -0.00003 0.00000 -0.00177 -0.00179 -1.91891 D5 0.01150 0.00013 0.00000 0.00080 0.00080 0.01230 D6 2.73028 0.00001 0.00000 0.00916 0.00917 2.73945 D7 0.00994 -0.00007 0.00000 -0.00988 -0.00988 0.00006 D8 -2.95170 -0.00009 0.00000 -0.01089 -0.01089 -2.96259 D9 2.97374 -0.00016 0.00000 -0.01085 -0.01086 2.96288 D10 0.01210 -0.00018 0.00000 -0.01187 -0.01187 0.00023 D11 -0.92569 -0.00038 0.00000 0.01612 0.01613 -0.90955 D12 1.21978 -0.00020 0.00000 0.01517 0.01518 1.23497 D13 -3.06953 -0.00025 0.00000 0.01442 0.01443 -3.05510 D14 -3.10349 -0.00017 0.00000 0.01514 0.01514 -3.08835 D15 -0.95802 0.00001 0.00000 0.01418 0.01419 -0.94383 D16 1.03585 -0.00004 0.00000 0.01344 0.01344 1.04929 D17 1.19871 -0.00012 0.00000 0.01786 0.01786 1.21657 D18 -2.93901 0.00006 0.00000 0.01690 0.01692 -2.92209 D19 -0.94514 0.00001 0.00000 0.01616 0.01616 -0.92897 D20 0.02428 -0.00044 0.00000 -0.02314 -0.02312 0.00116 D21 1.80070 -0.00019 0.00000 -0.01159 -0.01160 1.78911 D22 -1.75339 -0.00027 0.00000 -0.02616 -0.02613 -1.77952 D23 -1.77465 -0.00029 0.00000 -0.01305 -0.01302 -1.78766 D24 0.00178 -0.00004 0.00000 -0.00150 -0.00150 0.00028 D25 2.73087 -0.00012 0.00000 -0.01607 -0.01604 2.71484 D26 1.80085 -0.00019 0.00000 -0.01927 -0.01926 1.78159 D27 -2.70591 0.00007 0.00000 -0.00771 -0.00774 -2.71365 D28 0.02318 -0.00002 0.00000 -0.02228 -0.02228 0.00090 D29 0.88770 -0.00011 0.00000 0.01994 0.01996 0.90766 D30 3.06651 0.00001 0.00000 0.02040 0.02040 3.08691 D31 -1.23701 -0.00014 0.00000 0.01900 0.01899 -1.21802 D32 -1.25768 0.00003 0.00000 0.02118 0.02121 -1.23647 D33 0.92113 0.00015 0.00000 0.02164 0.02165 0.94277 D34 2.90079 -0.00001 0.00000 0.02024 0.02024 2.92103 D35 3.03307 -0.00007 0.00000 0.02026 0.02026 3.05333 D36 -1.07131 0.00004 0.00000 0.02071 0.02070 -1.05061 D37 0.90836 -0.00011 0.00000 0.01931 0.01929 0.92765 D38 -1.03605 0.00000 0.00000 -0.00414 -0.00412 -1.04018 D39 1.92218 0.00000 0.00000 -0.00294 -0.00293 1.91925 D40 -2.96386 -0.00011 0.00000 -0.00777 -0.00774 -2.97160 D41 -0.00563 -0.00010 0.00000 -0.00656 -0.00654 -0.01217 D42 0.57427 0.00010 0.00000 0.01046 0.01046 0.58473 D43 -2.75068 0.00010 0.00000 0.01167 0.01166 -2.73903 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.033941 0.001800 NO RMS Displacement 0.011310 0.001200 NO Predicted change in Energy=-3.417201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636026 0.944171 -0.347758 2 6 0 1.343682 0.052534 0.432087 3 6 0 0.542673 -1.770308 -0.280128 4 6 0 -0.837504 -1.729304 -0.228192 5 6 0 -1.473898 0.137310 0.536045 6 6 0 -0.773560 0.986592 -0.295806 7 1 0 1.141811 1.505453 -1.132929 8 1 0 2.405530 -0.093969 0.285218 9 1 0 1.064357 -1.634368 -1.219816 10 1 0 -1.419215 -1.560830 -1.126455 11 1 0 -2.550506 0.054505 0.468253 12 1 0 -1.301156 1.578786 -1.043013 13 1 0 -1.077516 -0.176872 1.496586 14 1 0 -1.379259 -2.230294 0.564261 15 1 0 1.111667 -2.305010 0.470080 16 1 0 1.001180 -0.240229 1.419677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379838 0.000000 3 C 2.716926 2.114620 0.000000 4 C 3.055004 2.892833 1.381762 0.000000 5 C 2.425677 2.820771 2.893389 2.115018 0.000000 6 C 1.411180 2.425903 3.055031 2.717490 1.379758 7 H 1.089656 2.144995 3.437564 3.898704 3.391051 8 H 2.146983 1.081922 2.569040 3.668130 3.894402 9 H 2.755506 2.377487 1.083350 2.146952 3.558739 10 H 3.332479 3.558876 2.146894 1.083350 2.377094 11 H 3.407545 3.894356 3.668484 2.569316 1.081914 12 H 2.153785 3.391243 3.898478 3.438367 2.145022 13 H 2.755824 2.654804 2.884573 2.332919 1.085572 14 H 3.869157 3.555724 2.149046 1.082807 2.369662 15 H 3.384121 2.369238 1.082808 2.149020 3.557306 16 H 2.158696 1.085519 2.332533 2.883327 2.655061 6 7 8 9 10 6 C 0.000000 7 H 2.153749 0.000000 8 H 3.407611 2.483199 0.000000 9 H 3.331841 3.141978 2.537066 0.000000 10 H 2.756123 3.995121 4.332803 2.486414 0.000000 11 H 2.147117 4.278112 4.961637 4.332332 2.536182 12 H 1.089665 2.445721 4.278063 3.993904 3.142943 13 H 2.158404 3.830141 3.688617 3.753765 2.985371 14 H 3.384515 4.815813 4.355040 3.083717 1.818872 15 H 3.869795 4.134027 2.568455 1.818722 3.083520 16 H 2.756388 3.095639 1.811240 2.985723 3.753011 11 12 13 14 15 11 H 0.000000 12 H 2.483593 0.000000 13 H 1.811271 3.095467 0.000000 14 H 2.569308 4.135035 2.275263 0.000000 15 H 4.356470 4.816123 3.221057 2.493825 0.000000 16 H 3.688705 3.830719 2.081083 3.218475 2.275360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259180 -0.707517 -0.284831 2 6 0 0.377232 -1.410807 0.509840 3 6 0 -1.457510 -0.688784 -0.254374 4 6 0 -1.455722 0.692976 -0.253611 5 6 0 0.381976 1.409960 0.509345 6 6 0 1.261564 0.703661 -0.285135 7 1 0 1.844852 -1.225917 -1.043514 8 1 0 0.262393 -2.481097 0.401000 9 1 0 -1.294457 -1.240860 -1.172128 10 1 0 -1.291486 1.245552 -1.170854 11 1 0 0.270091 2.480534 0.400297 12 1 0 1.848797 1.219800 -1.044166 13 1 0 0.066096 1.040686 1.480078 14 1 0 -1.982231 1.249288 0.511749 15 1 0 -1.986164 -1.244534 0.509917 16 1 0 0.061786 -1.040393 1.480221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989396 3.8656784 2.4552069 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0427356030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999448 -0.000615 0.000233 -0.033209 Ang= -3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860264273 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000028426 -0.000035288 0.000060993 2 6 -0.000043836 0.000073925 -0.000063952 3 6 -0.000018824 -0.000020026 -0.000003984 4 6 0.000014803 0.000012805 -0.000026933 5 6 0.000021494 0.000048275 0.000037429 6 6 0.000066154 -0.000048833 -0.000001892 7 1 -0.000000344 -0.000001977 -0.000007472 8 1 0.000003942 -0.000023823 0.000004392 9 1 -0.000012746 0.000006265 0.000006882 10 1 0.000003555 -0.000000930 0.000014690 11 1 0.000003195 -0.000015949 -0.000007001 12 1 0.000003101 -0.000006076 -0.000003630 13 1 -0.000004423 -0.000023043 -0.000012316 14 1 0.000000102 0.000008489 -0.000011346 15 1 0.000004298 0.000013942 0.000006817 16 1 -0.000012045 0.000012243 0.000007322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073925 RMS 0.000026265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087314 RMS 0.000015576 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 25 27 28 29 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08934 0.00161 0.00803 0.00902 0.00967 Eigenvalues --- 0.01696 0.01848 0.02162 0.02431 0.02628 Eigenvalues --- 0.02770 0.02941 0.03375 0.03830 0.04035 Eigenvalues --- 0.04940 0.05292 0.05582 0.06139 0.06591 Eigenvalues --- 0.07020 0.07376 0.08785 0.09719 0.09922 Eigenvalues --- 0.10323 0.11186 0.12103 0.24209 0.24310 Eigenvalues --- 0.24383 0.24458 0.24580 0.25038 0.25515 Eigenvalues --- 0.26046 0.26428 0.26928 0.42861 0.48686 Eigenvalues --- 0.49464 0.55719 Eigenvectors required to have negative eigenvalues: R4 R10 D25 D27 D3 1 0.58777 0.56147 0.20352 -0.19248 0.14546 D42 D43 D6 R7 A24 1 -0.14350 -0.14104 0.14085 -0.12422 -0.12082 RFO step: Lambda0=8.720055927D-10 Lambda=-1.80889930D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062435 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60752 -0.00009 0.00000 -0.00019 -0.00019 2.60732 R2 2.66674 -0.00007 0.00000 -0.00017 -0.00017 2.66658 R3 2.05915 0.00000 0.00000 0.00004 0.00004 2.05919 R4 3.99605 0.00000 0.00000 0.00014 0.00014 3.99619 R5 2.04454 0.00001 0.00000 -0.00001 -0.00001 2.04453 R6 2.05133 0.00001 0.00000 0.00010 0.00010 2.05143 R7 2.61115 -0.00004 0.00000 -0.00002 -0.00002 2.61113 R8 2.04723 -0.00001 0.00000 -0.00003 -0.00003 2.04721 R9 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R10 3.99681 -0.00002 0.00000 -0.00041 -0.00041 3.99640 R11 2.04724 -0.00001 0.00000 -0.00005 -0.00005 2.04719 R12 2.04621 -0.00001 0.00000 -0.00003 -0.00003 2.04618 R13 2.60736 -0.00002 0.00000 -0.00001 -0.00001 2.60736 R14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R15 2.05143 -0.00001 0.00000 -0.00007 -0.00007 2.05137 R16 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 A1 2.10702 -0.00001 0.00000 -0.00014 -0.00014 2.10688 A2 2.09676 0.00000 0.00000 0.00009 0.00009 2.09685 A3 2.06541 0.00000 0.00000 0.00003 0.00003 2.06544 A4 1.74407 0.00000 0.00000 -0.00005 -0.00005 1.74402 A5 2.11078 0.00001 0.00000 0.00033 0.00033 2.11110 A6 2.12545 -0.00001 0.00000 -0.00025 -0.00025 2.12520 A7 1.78168 -0.00002 0.00000 -0.00027 -0.00026 1.78141 A8 1.52520 0.00001 0.00000 0.00018 0.00018 1.52538 A9 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A10 1.91784 0.00000 0.00000 0.00010 0.00010 1.91795 A11 1.57236 -0.00001 0.00000 -0.00033 -0.00033 1.57204 A12 1.56407 0.00000 0.00000 0.00000 0.00000 1.56407 A13 2.10583 0.00000 0.00000 -0.00009 -0.00009 2.10575 A14 2.11004 0.00000 0.00000 0.00007 0.00007 2.11011 A15 1.99312 0.00000 0.00000 0.00011 0.00011 1.99323 A16 1.91805 -0.00001 0.00000 -0.00020 -0.00020 1.91785 A17 2.10574 0.00000 0.00000 -0.00005 -0.00005 2.10569 A18 2.11009 0.00001 0.00000 0.00009 0.00009 2.11018 A19 1.57159 0.00001 0.00000 0.00052 0.00052 1.57211 A20 1.56414 -0.00001 0.00000 -0.00013 -0.00013 1.56401 A21 1.99338 0.00000 0.00000 -0.00011 -0.00011 1.99327 A22 1.74433 -0.00002 0.00000 -0.00043 -0.00043 1.74390 A23 1.78158 -0.00001 0.00000 -0.00026 -0.00026 1.78132 A24 1.52521 0.00000 0.00000 0.00024 0.00024 1.52545 A25 2.11113 0.00001 0.00000 -0.00005 -0.00005 2.11109 A26 2.12500 0.00001 0.00000 0.00017 0.00017 2.12516 A27 1.97865 0.00000 0.00000 0.00008 0.00008 1.97873 A28 2.10679 0.00002 0.00000 0.00004 0.00004 2.10684 A29 2.06545 -0.00001 0.00000 0.00002 0.00002 2.06548 A30 2.09691 -0.00001 0.00000 -0.00006 -0.00006 2.09685 D1 1.04071 0.00001 0.00000 -0.00007 -0.00007 1.04064 D2 2.97192 -0.00001 0.00000 -0.00030 -0.00030 2.97162 D3 -0.58412 0.00000 0.00000 -0.00020 -0.00020 -0.58431 D4 -1.91891 0.00001 0.00000 0.00007 0.00007 -1.91884 D5 0.01230 -0.00001 0.00000 -0.00016 -0.00016 0.01215 D6 2.73945 0.00000 0.00000 -0.00006 -0.00006 2.73939 D7 0.00006 0.00000 0.00000 0.00005 0.00005 0.00010 D8 -2.96259 -0.00001 0.00000 -0.00004 -0.00004 -2.96262 D9 2.96288 0.00000 0.00000 -0.00009 -0.00009 2.96279 D10 0.00023 -0.00001 0.00000 -0.00017 -0.00017 0.00007 D11 -0.90955 0.00000 0.00000 0.00090 0.00090 -0.90865 D12 1.23497 0.00000 0.00000 0.00069 0.00069 1.23566 D13 -3.05510 0.00000 0.00000 0.00080 0.00080 -3.05430 D14 -3.08835 -0.00001 0.00000 0.00066 0.00066 -3.08769 D15 -0.94383 -0.00001 0.00000 0.00045 0.00045 -0.94337 D16 1.04929 -0.00001 0.00000 0.00056 0.00056 1.04986 D17 1.21657 -0.00001 0.00000 0.00067 0.00067 1.21724 D18 -2.92209 -0.00001 0.00000 0.00047 0.00047 -2.92163 D19 -0.92897 -0.00001 0.00000 0.00058 0.00058 -0.92840 D20 0.00116 -0.00002 0.00000 -0.00136 -0.00136 -0.00020 D21 1.78911 -0.00001 0.00000 -0.00086 -0.00086 1.78825 D22 -1.77952 0.00000 0.00000 -0.00109 -0.00109 -1.78062 D23 -1.78766 -0.00001 0.00000 -0.00098 -0.00098 -1.78864 D24 0.00028 0.00000 0.00000 -0.00048 -0.00048 -0.00020 D25 2.71484 0.00001 0.00000 -0.00071 -0.00071 2.71412 D26 1.78159 -0.00002 0.00000 -0.00126 -0.00126 1.78034 D27 -2.71365 -0.00001 0.00000 -0.00076 -0.00076 -2.71441 D28 0.00090 0.00000 0.00000 -0.00099 -0.00099 -0.00009 D29 0.90766 0.00001 0.00000 0.00135 0.00135 0.90902 D30 3.08691 0.00000 0.00000 0.00105 0.00105 3.08795 D31 -1.21802 0.00000 0.00000 0.00117 0.00117 -1.21686 D32 -1.23647 0.00000 0.00000 0.00123 0.00123 -1.23524 D33 0.94277 0.00000 0.00000 0.00092 0.00092 0.94370 D34 2.92103 -0.00001 0.00000 0.00104 0.00104 2.92207 D35 3.05333 0.00001 0.00000 0.00135 0.00135 3.05468 D36 -1.05061 0.00000 0.00000 0.00104 0.00104 -1.04957 D37 0.92765 0.00000 0.00000 0.00116 0.00116 0.92881 D38 -1.04018 -0.00002 0.00000 -0.00063 -0.00063 -1.04081 D39 1.91925 -0.00001 0.00000 -0.00054 -0.00054 1.91871 D40 -2.97160 0.00001 0.00000 0.00001 0.00001 -2.97159 D41 -0.01217 0.00001 0.00000 0.00010 0.00010 -0.01207 D42 0.58473 -0.00002 0.00000 -0.00058 -0.00058 0.58415 D43 -2.73903 -0.00002 0.00000 -0.00049 -0.00049 -2.73951 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002262 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-9.001251D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635954 0.944116 -0.347965 2 6 0 1.343741 0.052762 0.431905 3 6 0 0.542551 -1.770291 -0.279781 4 6 0 -0.837638 -1.728964 -0.228718 5 6 0 -1.473564 0.137136 0.536561 6 6 0 -0.773538 0.986301 -0.295666 7 1 0 1.141477 1.505218 -1.133460 8 1 0 2.405523 -0.094138 0.284982 9 1 0 1.064767 -1.634623 -1.219195 10 1 0 -1.418672 -1.560074 -1.127313 11 1 0 -2.550174 0.054186 0.468990 12 1 0 -1.301452 1.578268 -1.042835 13 1 0 -1.076849 -0.177247 1.496857 14 1 0 -1.380108 -2.230206 0.563064 15 1 0 1.111022 -2.304755 0.470981 16 1 0 1.001273 -0.239524 1.419705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 C 2.716869 2.114693 0.000000 4 C 3.054677 2.892989 1.381751 0.000000 5 C 2.425628 2.820510 2.892994 2.114801 0.000000 6 C 1.411093 2.425638 3.054692 2.716846 1.379753 7 H 1.089675 2.144972 3.437505 3.898126 3.391026 8 H 2.147083 1.081918 2.568873 3.668056 3.894110 9 H 2.755506 2.377230 1.083334 2.146879 3.558783 10 H 3.331641 3.558556 2.146834 1.083326 2.377395 11 H 3.407462 3.894091 3.668013 2.568891 1.081912 12 H 2.153726 3.391028 3.898134 3.437396 2.144988 13 H 2.755816 2.654483 2.883867 2.332951 1.085536 14 H 3.869211 3.556472 2.149076 1.082791 2.369334 15 H 3.384010 2.369298 1.082800 2.149044 3.556293 16 H 2.158500 1.085571 2.332794 2.883977 2.654550 6 7 8 9 10 6 C 0.000000 7 H 2.153708 0.000000 8 H 3.407481 2.483492 0.000000 9 H 3.331893 3.141948 2.536389 0.000000 10 H 2.755333 3.993797 4.332206 2.486256 0.000000 11 H 2.147084 4.278040 4.961329 4.332417 2.536595 12 H 1.089670 2.445701 4.278049 3.994091 3.141666 13 H 2.158467 3.830173 3.688151 3.753319 2.985853 14 H 3.383971 4.815597 4.355584 3.083598 1.818773 15 H 3.869156 4.134133 2.568493 1.818766 3.083576 16 H 2.755920 3.095551 1.811257 2.985654 3.753303 11 12 13 14 15 11 H 0.000000 12 H 2.483494 0.000000 13 H 1.811286 3.095532 0.000000 14 H 2.568336 4.133953 2.275648 0.000000 15 H 4.355337 4.815552 3.219549 2.493946 0.000000 16 H 3.688210 3.830276 2.080486 3.219879 2.275369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260105 -0.705665 -0.285110 2 6 0 0.379493 -1.410304 0.509672 3 6 0 -1.456545 -0.690718 -0.253928 4 6 0 -1.456386 0.691034 -0.254076 5 6 0 0.379828 1.410206 0.509793 6 6 0 1.260245 0.705428 -0.285109 7 1 0 1.846280 -1.223011 -1.044150 8 1 0 0.265769 -2.480707 0.400812 9 1 0 -1.293026 -1.243119 -1.171385 10 1 0 -1.292553 1.243137 -1.171647 11 1 0 0.266266 2.480622 0.400939 12 1 0 1.846459 1.222690 -1.044170 13 1 0 0.064345 1.040165 1.480324 14 1 0 -1.983900 1.247302 0.510600 15 1 0 -1.984145 -1.246644 0.510950 16 1 0 0.064058 -1.040320 1.480279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991496 3.8662623 2.4556963 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0474600130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000023 -0.000711 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860186031 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000003660 0.000027631 -0.000021747 2 6 0.000012264 -0.000012063 0.000027092 3 6 0.000004507 -0.000012121 -0.000000594 4 6 0.000003078 0.000000671 -0.000002543 5 6 -0.000004181 -0.000002163 -0.000011336 6 6 -0.000011992 0.000016288 0.000000972 7 1 -0.000000512 -0.000003083 -0.000003407 8 1 0.000002934 -0.000004582 0.000000626 9 1 -0.000001371 0.000001503 0.000000942 10 1 -0.000005830 -0.000000234 -0.000000206 11 1 -0.000004812 -0.000003269 0.000006206 12 1 0.000001244 -0.000001409 -0.000002787 13 1 -0.000002067 -0.000009726 0.000008538 14 1 0.000000517 0.000003508 0.000002797 15 1 0.000000864 0.000001364 0.000000413 16 1 0.000001697 -0.000002316 -0.000004966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027631 RMS 0.000008449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034872 RMS 0.000005315 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 23 24 25 27 28 29 30 31 32 33 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08915 0.00093 0.00803 0.00902 0.00967 Eigenvalues --- 0.01718 0.01845 0.02199 0.02429 0.02628 Eigenvalues --- 0.02782 0.02949 0.03379 0.03825 0.04025 Eigenvalues --- 0.04895 0.05301 0.05541 0.06128 0.06590 Eigenvalues --- 0.07013 0.07380 0.08794 0.09716 0.09927 Eigenvalues --- 0.10326 0.11210 0.12108 0.24207 0.24309 Eigenvalues --- 0.24383 0.24458 0.24583 0.25050 0.25516 Eigenvalues --- 0.26046 0.26433 0.26931 0.42861 0.48757 Eigenvalues --- 0.49487 0.55787 Eigenvectors required to have negative eigenvalues: R4 R10 D25 D27 D3 1 0.58827 0.55993 0.20442 -0.19213 0.14467 D42 D43 D6 R7 A24 1 -0.14463 -0.14287 0.13964 -0.12474 -0.12029 RFO step: Lambda0=7.926959783D-11 Lambda=-1.27951526D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011072 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60732 0.00003 0.00000 0.00009 0.00009 2.60741 R2 2.66658 0.00002 0.00000 0.00005 0.00005 2.66663 R3 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R4 3.99619 0.00001 0.00000 0.00008 0.00008 3.99627 R5 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R6 2.05143 0.00000 0.00000 -0.00003 -0.00003 2.05140 R7 2.61113 0.00001 0.00000 0.00002 0.00002 2.61115 R8 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04719 R9 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 3.99640 0.00000 0.00000 -0.00019 -0.00019 3.99621 R11 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.60736 0.00002 0.00000 0.00002 0.00002 2.60737 R14 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R15 2.05137 0.00001 0.00000 0.00006 0.00006 2.05142 R16 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 A1 2.10688 -0.00001 0.00000 -0.00005 -0.00005 2.10683 A2 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A4 1.74402 0.00000 0.00000 0.00006 0.00006 1.74408 A5 2.11110 0.00000 0.00000 -0.00002 -0.00002 2.11109 A6 2.12520 0.00000 0.00000 0.00006 0.00006 2.12526 A7 1.78141 0.00000 0.00000 -0.00008 -0.00008 1.78133 A8 1.52538 0.00000 0.00000 -0.00007 -0.00007 1.52531 A9 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97861 A10 1.91795 0.00000 0.00000 -0.00003 -0.00003 1.91791 A11 1.57204 0.00000 0.00000 -0.00004 -0.00004 1.57200 A12 1.56407 0.00000 0.00000 0.00001 0.00001 1.56407 A13 2.10575 0.00000 0.00000 0.00001 0.00001 2.10576 A14 2.11011 0.00000 0.00000 -0.00002 -0.00002 2.11010 A15 1.99323 0.00000 0.00000 0.00003 0.00003 1.99326 A16 1.91785 0.00001 0.00000 0.00002 0.00002 1.91787 A17 2.10569 0.00000 0.00000 0.00003 0.00003 2.10572 A18 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A19 1.57211 0.00000 0.00000 0.00009 0.00009 1.57220 A20 1.56401 0.00000 0.00000 -0.00005 -0.00005 1.56396 A21 1.99327 0.00000 0.00000 -0.00001 -0.00001 1.99326 A22 1.74390 0.00000 0.00000 0.00010 0.00010 1.74400 A23 1.78132 0.00000 0.00000 0.00007 0.00007 1.78139 A24 1.52545 -0.00001 0.00000 -0.00007 -0.00007 1.52538 A25 2.11109 0.00000 0.00000 0.00006 0.00006 2.11115 A26 2.12516 0.00000 0.00000 0.00002 0.00002 2.12519 A27 1.97873 0.00000 0.00000 -0.00013 -0.00013 1.97859 A28 2.10684 0.00000 0.00000 -0.00002 -0.00002 2.10682 A29 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06546 A30 2.09685 0.00000 0.00000 0.00002 0.00002 2.09687 D1 1.04064 0.00000 0.00000 0.00002 0.00002 1.04066 D2 2.97162 0.00000 0.00000 -0.00004 -0.00004 2.97158 D3 -0.58431 0.00000 0.00000 0.00005 0.00005 -0.58426 D4 -1.91884 0.00000 0.00000 0.00010 0.00010 -1.91874 D5 0.01215 0.00000 0.00000 0.00004 0.00004 0.01219 D6 2.73939 0.00000 0.00000 0.00014 0.00014 2.73953 D7 0.00010 0.00000 0.00000 -0.00018 -0.00018 -0.00008 D8 -2.96262 0.00000 0.00000 -0.00007 -0.00007 -2.96269 D9 2.96279 0.00000 0.00000 -0.00026 -0.00026 2.96253 D10 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D11 -0.90865 0.00000 0.00000 0.00016 0.00016 -0.90850 D12 1.23566 0.00000 0.00000 0.00014 0.00014 1.23580 D13 -3.05430 0.00000 0.00000 0.00018 0.00018 -3.05412 D14 -3.08769 0.00000 0.00000 0.00018 0.00018 -3.08751 D15 -0.94337 0.00000 0.00000 0.00017 0.00017 -0.94321 D16 1.04986 0.00000 0.00000 0.00020 0.00020 1.05006 D17 1.21724 0.00000 0.00000 0.00021 0.00021 1.21745 D18 -2.92163 0.00000 0.00000 0.00020 0.00020 -2.92143 D19 -0.92840 0.00000 0.00000 0.00023 0.00023 -0.92817 D20 -0.00020 0.00000 0.00000 -0.00019 -0.00019 -0.00038 D21 1.78825 0.00000 0.00000 -0.00004 -0.00004 1.78820 D22 -1.78062 0.00000 0.00000 -0.00011 -0.00011 -1.78073 D23 -1.78864 0.00000 0.00000 -0.00012 -0.00012 -1.78876 D24 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D25 2.71412 0.00000 0.00000 -0.00005 -0.00005 2.71408 D26 1.78034 0.00000 0.00000 -0.00021 -0.00021 1.78013 D27 -2.71441 0.00000 0.00000 -0.00006 -0.00006 -2.71447 D28 -0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00022 D29 0.90902 0.00000 0.00000 0.00014 0.00014 0.90916 D30 3.08795 0.00000 0.00000 0.00028 0.00028 3.08823 D31 -1.21686 0.00000 0.00000 0.00013 0.00013 -1.21673 D32 -1.23524 0.00000 0.00000 0.00006 0.00006 -1.23518 D33 0.94370 0.00000 0.00000 0.00020 0.00020 0.94390 D34 2.92207 0.00000 0.00000 0.00005 0.00005 2.92212 D35 3.05468 0.00000 0.00000 0.00007 0.00007 3.05475 D36 -1.04957 0.00000 0.00000 0.00021 0.00021 -1.04936 D37 0.92881 0.00000 0.00000 0.00006 0.00006 0.92886 D38 -1.04081 0.00001 0.00000 0.00010 0.00010 -1.04071 D39 1.91871 0.00000 0.00000 -0.00002 -0.00002 1.91869 D40 -2.97159 0.00000 0.00000 -0.00008 -0.00008 -2.97167 D41 -0.01207 0.00000 0.00000 -0.00020 -0.00020 -0.01227 D42 0.58415 0.00000 0.00000 0.00009 0.00009 0.58424 D43 -2.73951 0.00000 0.00000 -0.00003 -0.00003 -2.73955 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-6.358016D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1405 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9249 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9573 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7648 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0674 -DE/DX = 0.0 ! ! A8 A(3,2,16) 87.3977 -DE/DX = 0.0 ! ! A9 A(8,2,16) 113.3665 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8902 -DE/DX = 0.0 ! ! A11 A(2,3,9) 90.0711 -DE/DX = 0.0 ! ! A12 A(2,3,15) 89.6146 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.6505 -DE/DX = 0.0 ! ! A14 A(4,3,15) 120.9004 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.2036 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8846 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.6469 -DE/DX = 0.0 ! ! A18 A(3,4,14) 120.9042 -DE/DX = 0.0 ! ! A19 A(5,4,10) 90.0754 -DE/DX = 0.0 ! ! A20 A(5,4,14) 89.6112 -DE/DX = 0.0 ! ! A21 A(10,4,14) 114.2057 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.918 -DE/DX = 0.0 ! ! A23 A(4,5,11) 102.0623 -DE/DX = 0.0 ! ! A24 A(4,5,13) 87.402 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.9563 -DE/DX = 0.0 ! ! A26 A(6,5,13) 121.7629 -DE/DX = 0.0 ! ! A27 A(11,5,13) 113.3726 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.713 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.343 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6242 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2616 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.4786 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9415 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.6959 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 156.9557 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.006 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7457 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7555 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0038 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.062 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.7981 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -174.9982 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9115 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0514 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 60.1523 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.743 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -167.3969 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -53.1932 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.0112 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 102.4589 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -102.0219 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -102.4815 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0114 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 155.5079 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) 102.0057 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -155.5242 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) -0.005 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 52.0827 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 176.9267 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -69.7208 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -70.774 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) 54.0699 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 167.4225 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 175.0203 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -60.1358 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) 53.2167 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -59.6339 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 109.9341 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -170.2597 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) -0.6916 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 33.4694 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -156.9626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635954 0.944116 -0.347965 2 6 0 1.343741 0.052762 0.431905 3 6 0 0.542551 -1.770291 -0.279781 4 6 0 -0.837638 -1.728964 -0.228718 5 6 0 -1.473564 0.137136 0.536561 6 6 0 -0.773538 0.986301 -0.295666 7 1 0 1.141477 1.505218 -1.133460 8 1 0 2.405523 -0.094138 0.284982 9 1 0 1.064767 -1.634623 -1.219195 10 1 0 -1.418672 -1.560074 -1.127313 11 1 0 -2.550174 0.054186 0.468990 12 1 0 -1.301452 1.578268 -1.042835 13 1 0 -1.076849 -0.177247 1.496857 14 1 0 -1.380108 -2.230206 0.563064 15 1 0 1.111022 -2.304755 0.470981 16 1 0 1.001273 -0.239524 1.419705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 C 2.716869 2.114693 0.000000 4 C 3.054677 2.892989 1.381751 0.000000 5 C 2.425628 2.820510 2.892994 2.114801 0.000000 6 C 1.411093 2.425638 3.054692 2.716846 1.379753 7 H 1.089675 2.144972 3.437505 3.898126 3.391026 8 H 2.147083 1.081918 2.568873 3.668056 3.894110 9 H 2.755506 2.377230 1.083334 2.146879 3.558783 10 H 3.331641 3.558556 2.146834 1.083326 2.377395 11 H 3.407462 3.894091 3.668013 2.568891 1.081912 12 H 2.153726 3.391028 3.898134 3.437396 2.144988 13 H 2.755816 2.654483 2.883867 2.332951 1.085536 14 H 3.869211 3.556472 2.149076 1.082791 2.369334 15 H 3.384010 2.369298 1.082800 2.149044 3.556293 16 H 2.158500 1.085571 2.332794 2.883977 2.654550 6 7 8 9 10 6 C 0.000000 7 H 2.153708 0.000000 8 H 3.407481 2.483492 0.000000 9 H 3.331893 3.141948 2.536389 0.000000 10 H 2.755333 3.993797 4.332206 2.486256 0.000000 11 H 2.147084 4.278040 4.961329 4.332417 2.536595 12 H 1.089670 2.445701 4.278049 3.994091 3.141666 13 H 2.158467 3.830173 3.688151 3.753319 2.985853 14 H 3.383971 4.815597 4.355584 3.083598 1.818773 15 H 3.869156 4.134133 2.568493 1.818766 3.083576 16 H 2.755920 3.095551 1.811257 2.985654 3.753303 11 12 13 14 15 11 H 0.000000 12 H 2.483494 0.000000 13 H 1.811286 3.095532 0.000000 14 H 2.568336 4.133953 2.275648 0.000000 15 H 4.355337 4.815552 3.219549 2.493946 0.000000 16 H 3.688210 3.830276 2.080486 3.219879 2.275369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260105 -0.705665 -0.285110 2 6 0 0.379493 -1.410304 0.509672 3 6 0 -1.456545 -0.690718 -0.253928 4 6 0 -1.456386 0.691034 -0.254076 5 6 0 0.379828 1.410206 0.509793 6 6 0 1.260245 0.705428 -0.285109 7 1 0 1.846280 -1.223011 -1.044150 8 1 0 0.265769 -2.480707 0.400812 9 1 0 -1.293026 -1.243119 -1.171385 10 1 0 -1.292553 1.243137 -1.171647 11 1 0 0.266266 2.480622 0.400939 12 1 0 1.846459 1.222690 -1.044170 13 1 0 0.064345 1.040165 1.480324 14 1 0 -1.983900 1.247302 0.510600 15 1 0 -1.984145 -1.246644 0.510950 16 1 0 0.064058 -1.040320 1.480279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991496 3.8662623 2.4556963 ********************************************************************** 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) Virtual (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 -- -1.05767 -0.95267 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153914 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856142 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856147 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862496 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.153914 2 C -0.268439 3 C -0.280325 4 C -0.280333 5 C -0.268434 6 C -0.153907 7 H 0.137503 8 H 0.134660 9 H 0.143858 10 H 0.143853 11 H 0.134661 12 H 0.137504 13 H 0.149206 14 H 0.137453 15 H 0.137445 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016411 2 C 0.015430 3 C 0.000978 4 C 0.000974 5 C 0.015433 6 C -0.016403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= 0.0000 Z= 0.1478 Tot= 0.5516 N-N= 1.440474600130D+02 E-N=-2.461447831565D+02 KE=-2.102711763009D+01 1\1\GINC-CX1-132-1-1\FTS\RPM6\ZDO\C6H10\SCAN-USER-1\19-Feb-2018\0\\# o pt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine\\Title Card Required\\0,1\C,0.6359539868,0.9441159127,-0.347965495 4\C,1.3437405656,0.0527621959,0.4319047207\C,0.5425512151,-1.770291081 9,-0.2797812654\C,-0.837637855,-1.7289639899,-0.2287184701\C,-1.473564 2352,0.1371363313,0.5365607182\C,-0.7735379418,0.9863008468,-0.2956658 092\H,1.1414767601,1.5052180421,-1.1334603277\H,2.405522683,-0.0941380 249,0.284982028\H,1.0647671349,-1.6346228139,-1.2191949495\H,-1.418671 7074,-1.5600737085,-1.1273125451\H,-2.5501735251,0.0541860355,0.468989 7837\H,-1.3014524674,1.578267827,-1.0428351323\H,-1.076849049,-0.17724 6989,1.4968571498\H,-1.3801078238,-2.2302057021,0.5630636051\H,1.11102 23513,-2.3047553214,0.4709805846\H,1.001272648,-0.2395238597,1.4197053 246\\Version=ES64L-G09RevD.01\State=1-A\HF=0.1128602\RMSD=6.822e-09\RM SF=8.449e-06\Dipole=-0.0039443,-0.2082712,0.0609084\PG=C01 [X(C6H10)]\ \@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 1 minutes 21.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 19 22:28:59 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6359539868,0.9441159127,-0.3479654954 C,0,1.3437405656,0.0527621959,0.4319047207 C,0,0.5425512151,-1.7702910819,-0.2797812654 C,0,-0.837637855,-1.7289639899,-0.2287184701 C,0,-1.4735642352,0.1371363313,0.5365607182 C,0,-0.7735379418,0.9863008468,-0.2956658092 H,0,1.1414767601,1.5052180421,-1.1334603277 H,0,2.405522683,-0.0941380249,0.284982028 H,0,1.0647671349,-1.6346228139,-1.2191949495 H,0,-1.4186717074,-1.5600737085,-1.1273125451 H,0,-2.5501735251,0.0541860355,0.4689897837 H,0,-1.3014524674,1.578267827,-1.0428351323 H,0,-1.076849049,-0.177246989,1.4968571498 H,0,-1.3801078238,-2.2302057021,0.5630636051 H,0,1.1110223513,-2.3047553214,0.4709805846 H,0,1.001272648,-0.2395238597,1.4197053246 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1405 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.341 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9249 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9573 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.7648 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.0674 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 87.3977 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 113.3665 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8902 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 90.0711 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 89.6146 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 120.6505 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 120.9004 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.2036 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.8846 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.6469 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 120.9042 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 90.0754 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 89.6112 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 114.2057 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.918 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 102.0623 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 87.402 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.9563 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 121.7629 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 113.3726 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.713 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 118.343 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.6242 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2616 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -33.4786 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -109.9415 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.6959 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 156.9557 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -169.7457 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.7555 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0038 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -52.062 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 70.7981 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -174.9982 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -176.9115 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -54.0514 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 60.1523 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 69.743 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -167.3969 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) -53.1932 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.0112 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 102.4589 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -102.0219 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -102.4815 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -0.0114 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 155.5079 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) 102.0057 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -155.5242 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) -0.005 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 52.0827 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 176.9267 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -69.7208 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -70.774 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 54.0699 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 167.4225 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 175.0203 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -60.1358 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) 53.2167 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -59.6339 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 109.9341 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -170.2597 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) -0.6916 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 33.4694 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -156.9626 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635954 0.944116 -0.347965 2 6 0 1.343741 0.052762 0.431905 3 6 0 0.542551 -1.770291 -0.279781 4 6 0 -0.837638 -1.728964 -0.228718 5 6 0 -1.473564 0.137136 0.536561 6 6 0 -0.773538 0.986301 -0.295666 7 1 0 1.141477 1.505218 -1.133460 8 1 0 2.405523 -0.094138 0.284982 9 1 0 1.064767 -1.634623 -1.219195 10 1 0 -1.418672 -1.560074 -1.127313 11 1 0 -2.550174 0.054186 0.468990 12 1 0 -1.301452 1.578268 -1.042835 13 1 0 -1.076849 -0.177247 1.496857 14 1 0 -1.380108 -2.230206 0.563064 15 1 0 1.111022 -2.304755 0.470981 16 1 0 1.001273 -0.239524 1.419705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379736 0.000000 3 C 2.716869 2.114693 0.000000 4 C 3.054677 2.892989 1.381751 0.000000 5 C 2.425628 2.820510 2.892994 2.114801 0.000000 6 C 1.411093 2.425638 3.054692 2.716846 1.379753 7 H 1.089675 2.144972 3.437505 3.898126 3.391026 8 H 2.147083 1.081918 2.568873 3.668056 3.894110 9 H 2.755506 2.377230 1.083334 2.146879 3.558783 10 H 3.331641 3.558556 2.146834 1.083326 2.377395 11 H 3.407462 3.894091 3.668013 2.568891 1.081912 12 H 2.153726 3.391028 3.898134 3.437396 2.144988 13 H 2.755816 2.654483 2.883867 2.332951 1.085536 14 H 3.869211 3.556472 2.149076 1.082791 2.369334 15 H 3.384010 2.369298 1.082800 2.149044 3.556293 16 H 2.158500 1.085571 2.332794 2.883977 2.654550 6 7 8 9 10 6 C 0.000000 7 H 2.153708 0.000000 8 H 3.407481 2.483492 0.000000 9 H 3.331893 3.141948 2.536389 0.000000 10 H 2.755333 3.993797 4.332206 2.486256 0.000000 11 H 2.147084 4.278040 4.961329 4.332417 2.536595 12 H 1.089670 2.445701 4.278049 3.994091 3.141666 13 H 2.158467 3.830173 3.688151 3.753319 2.985853 14 H 3.383971 4.815597 4.355584 3.083598 1.818773 15 H 3.869156 4.134133 2.568493 1.818766 3.083576 16 H 2.755920 3.095551 1.811257 2.985654 3.753303 11 12 13 14 15 11 H 0.000000 12 H 2.483494 0.000000 13 H 1.811286 3.095532 0.000000 14 H 2.568336 4.133953 2.275648 0.000000 15 H 4.355337 4.815552 3.219549 2.493946 0.000000 16 H 3.688210 3.830276 2.080486 3.219879 2.275369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260105 -0.705665 -0.285110 2 6 0 0.379493 -1.410304 0.509672 3 6 0 -1.456545 -0.690718 -0.253928 4 6 0 -1.456386 0.691034 -0.254076 5 6 0 0.379828 1.410206 0.509793 6 6 0 1.260245 0.705428 -0.285109 7 1 0 1.846280 -1.223011 -1.044150 8 1 0 0.265769 -2.480707 0.400812 9 1 0 -1.293026 -1.243119 -1.171385 10 1 0 -1.292553 1.243137 -1.171647 11 1 0 0.266266 2.480622 0.400939 12 1 0 1.846459 1.222690 -1.044170 13 1 0 0.064345 1.040165 1.480324 14 1 0 -1.983900 1.247302 0.510600 15 1 0 -1.984145 -1.246644 0.510950 16 1 0 0.064058 -1.040320 1.480279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991496 3.8662623 2.4556963 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0474600130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860186031 A.U. after 2 cycles NFock= 1 Conv=0.80D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.69D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05767 -0.95267 -0.92623 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153914 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280333 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153907 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856142 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856147 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862496 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 H 0.000000 0.862547 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.153914 2 C -0.268439 3 C -0.280325 4 C -0.280333 5 C -0.268434 6 C -0.153907 7 H 0.137503 8 H 0.134660 9 H 0.143858 10 H 0.143853 11 H 0.134661 12 H 0.137504 13 H 0.149206 14 H 0.137453 15 H 0.137445 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016411 2 C 0.015430 3 C 0.000978 4 C 0.000974 5 C 0.015433 6 C -0.016403 APT charges: 1 1 C -0.194381 2 C -0.219730 3 C -0.303761 4 C -0.303758 5 C -0.219735 6 C -0.194376 7 H 0.154274 8 H 0.154934 9 H 0.135708 10 H 0.135693 11 H 0.154926 12 H 0.154271 13 H 0.122230 14 H 0.150710 15 H 0.150693 16 H 0.122228 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040107 2 C 0.057431 3 C -0.017361 4 C -0.017355 5 C 0.057421 6 C -0.040105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= 0.0000 Z= 0.1478 Tot= 0.5516 N-N= 1.440474600130D+02 E-N=-2.461447831602D+02 KE=-2.102711762960D+01 Exact polarizability: 62.758 0.000 67.156 -6.715 0.001 33.560 Approx polarizability: 52.474 0.000 60.149 -7.644 0.001 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.6477 -3.3757 -1.9353 -0.3834 -0.0063 1.4680 Low frequencies --- 1.9142 145.0410 200.5149 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5137162 4.9026977 3.6314242 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 -- -948.6477 145.0410 200.5149 Red. masses -- 6.8316 2.0454 4.7270 Frc consts -- 3.6223 0.0254 0.1120 IR Inten -- 15.7355 0.5777 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 2 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 3 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 4 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 6 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 8 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 9 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 10 1 0.19 0.05 0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 11 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 12 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 13 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 16 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.2838 355.0518 406.8291 Red. masses -- 2.6565 2.7485 2.0294 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4121 0.6347 1.2556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 2 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 3 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 4 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 5 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 8 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 9 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 10 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 11 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 12 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 13 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 14 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 15 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 16 1 0.13 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.4314 592.4077 662.0003 Red. masses -- 3.6321 2.3567 1.0869 Frc consts -- 0.4676 0.4873 0.2806 IR Inten -- 3.5588 3.2334 5.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 2 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 3 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 6 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 7 1 0.25 -0.07 0.22 -0.22 0.05 0.08 0.03 0.00 0.01 8 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 9 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.07 0.08 10 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 0.08 11 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 12 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 13 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 14 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 15 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9197 796.7634 863.1572 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7682 0.0022 9.0560 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 2 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 4 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 5 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 7 1 -0.28 0.02 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 8 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 9 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 10 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 11 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 12 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 13 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 14 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 16 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 897.9626 924.2002 927.0314 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9091 26.7721 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 -0.20 0.06 -0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 8 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 9 1 0.24 0.01 0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 10 1 0.23 -0.01 0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 11 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 12 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 13 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 14 1 0.21 0.03 0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 15 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6986 973.5334 1035.6071 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7151 IR Inten -- 5.4552 2.0754 0.7619 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 2 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 3 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 8 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 9 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 10 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 11 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.20 0.08 0.27 12 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 13 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 14 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 15 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8464 1092.2806 1092.6633 Red. masses -- 1.4827 1.2139 1.3309 Frc consts -- 0.9592 0.8533 0.9362 IR Inten -- 10.1501 110.9261 2.5372 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 0.02 -0.01 2 6 0.01 0.10 0.04 0.05 -0.02 0.05 0.07 -0.03 0.04 3 6 0.03 0.00 0.01 0.04 -0.01 0.02 0.09 -0.01 0.02 4 6 -0.03 0.00 -0.01 0.05 0.01 0.02 -0.08 -0.01 -0.02 5 6 -0.01 0.10 -0.04 0.06 0.02 0.05 -0.06 -0.03 -0.03 6 6 -0.01 -0.06 0.07 0.00 0.01 -0.03 0.01 0.02 0.00 7 1 0.04 -0.20 0.06 0.00 -0.06 0.01 0.00 0.07 -0.04 8 1 0.39 0.05 -0.28 -0.23 0.04 -0.14 -0.34 0.03 -0.11 9 1 -0.20 0.04 -0.05 -0.34 0.08 -0.10 -0.37 0.02 -0.08 10 1 0.20 0.04 0.05 -0.39 -0.08 -0.11 0.32 0.00 0.06 11 1 -0.39 0.05 0.28 -0.27 -0.04 -0.16 0.30 0.03 0.08 12 1 -0.04 -0.20 -0.06 0.00 0.05 0.00 0.00 0.08 0.04 13 1 0.15 -0.31 -0.10 -0.35 -0.06 -0.12 0.30 0.13 0.14 14 1 0.13 0.02 0.08 -0.32 -0.08 -0.17 0.24 0.09 0.12 15 1 -0.13 0.02 -0.08 -0.29 0.07 -0.15 -0.29 0.10 -0.14 16 1 -0.15 -0.31 0.10 -0.31 0.04 -0.10 -0.35 0.14 -0.16 22 23 24 A A A Frequencies -- 1132.4187 1176.4639 1247.8648 Red. masses -- 1.4927 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3243 3.2349 0.8778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 6 0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 3 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 8 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 9 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 10 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 11 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 12 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 13 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 14 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 15 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 16 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0935 1306.1384 1324.1643 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1935 0.3236 23.8861 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 5 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 9 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 10 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 11 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 12 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 13 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 14 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2368 1388.7392 1444.0292 Red. masses -- 1.1035 2.1705 3.9013 Frc consts -- 1.1471 2.4663 4.7931 IR Inten -- 9.6707 15.5318 1.3761 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.07 -0.12 -0.07 -0.05 -0.21 0.04 2 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 3 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 7 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 9 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.05 0.12 10 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.06 0.12 11 1 0.26 0.00 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 12 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 13 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 14 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 15 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.9734 1609.8177 2704.6786 Red. masses -- 8.9519 7.0495 1.0872 Frc consts -- 13.6032 10.7637 4.6858 IR Inten -- 1.6020 0.1672 0.7373 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 2 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 3 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 6 6 0.14 -0.35 -0.13 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 8 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.09 0.00 9 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 10 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 11 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 12 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 13 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.13 14 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 15 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7322 2711.7694 2735.8037 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4401 10.0055 86.9640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 5 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 -0.09 0.08 0.11 -0.11 0.10 0.13 -0.02 0.02 0.02 8 1 -0.05 -0.36 -0.01 -0.05 -0.36 -0.01 -0.01 -0.06 0.00 9 1 0.00 0.01 0.02 0.01 -0.07 -0.10 0.06 -0.27 -0.39 10 1 0.00 -0.02 0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 11 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 -0.01 0.06 0.00 12 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 -0.02 -0.02 0.02 13 1 0.18 0.16 -0.52 -0.17 -0.16 0.49 0.01 0.01 -0.03 14 1 -0.03 0.04 0.04 -0.06 0.07 0.08 0.24 -0.29 -0.34 15 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 16 1 0.18 -0.17 -0.53 0.16 -0.15 -0.48 0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0806 2758.4418 2762.6054 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8589 90.8445 28.1613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.02 -0.02 8 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 9 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.22 10 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 11 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 12 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.01 -0.01 0.02 13 1 0.04 0.03 -0.11 -0.02 -0.03 0.07 -0.10 -0.13 0.32 14 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 15 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7524 2771.6841 2774.1414 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7523 4.7722 IR Inten -- 118.0064 24.7652 140.9734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 3 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 4 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 5 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 8 1 0.01 0.09 0.01 0.06 0.51 0.05 0.03 0.26 0.03 9 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 10 1 0.03 0.10 -0.17 -0.04 -0.11 0.20 0.07 0.22 -0.37 11 1 0.01 -0.10 0.02 0.06 -0.51 0.05 -0.03 0.26 -0.03 12 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 13 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 14 1 -0.07 0.08 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 15 1 -0.07 -0.07 0.11 0.13 0.13 -0.18 0.21 0.22 -0.31 16 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24775 466.79223 734.92036 X 0.99964 0.00004 -0.02685 Y -0.00004 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86626 2.45570 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.9 (Joules/Mol) 81.09368 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.50 391.76 510.84 585.34 (Kelvin) 672.53 852.34 952.47 1025.73 1146.36 1241.89 1291.97 1329.72 1333.79 1373.60 1400.70 1490.01 1507.62 1571.55 1572.10 1629.30 1692.67 1795.40 1867.66 1879.24 1905.17 1911.03 1998.08 2077.63 2310.63 2316.17 3891.42 3897.26 3901.63 3936.21 3959.63 3968.78 3974.77 3976.42 3987.83 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129067D-45 -45.889184 -105.663752 Total V=0 0.357128D+14 13.552824 31.206530 Vib (Bot) 0.328827D-58 -58.483033 -134.662160 Vib (Bot) 1 0.139998D+01 0.146122 0.336459 Vib (Bot) 2 0.994221D+00 -0.002517 -0.005796 Vib (Bot) 3 0.708951D+00 -0.149384 -0.343969 Vib (Bot) 4 0.517929D+00 -0.285729 -0.657916 Vib (Bot) 5 0.435910D+00 -0.360603 -0.830319 Vib (Bot) 6 0.361633D+00 -0.441732 -1.017124 Vib (Bot) 7 0.254022D+00 -0.595129 -1.370335 Vib (V=0) 0.909860D+01 0.958975 2.208121 Vib (V=0) 1 0.198659D+01 0.298108 0.686419 Vib (V=0) 2 0.161287D+01 0.207599 0.478014 Vib (V=0) 3 0.136753D+01 0.135937 0.313007 Vib (V=0) 4 0.121990D+01 0.086323 0.198766 Vib (V=0) 5 0.116334D+01 0.065706 0.151294 Vib (V=0) 6 0.111707D+01 0.048081 0.110712 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128051 11.807775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003659 0.000027631 -0.000021748 2 6 0.000012264 -0.000012063 0.000027092 3 6 0.000004508 -0.000012120 -0.000000594 4 6 0.000003077 0.000000670 -0.000002543 5 6 -0.000004181 -0.000002164 -0.000011336 6 6 -0.000011991 0.000016288 0.000000971 7 1 -0.000000512 -0.000003082 -0.000003407 8 1 0.000002934 -0.000004582 0.000000626 9 1 -0.000001371 0.000001503 0.000000942 10 1 -0.000005831 -0.000000234 -0.000000206 11 1 -0.000004812 -0.000003268 0.000006206 12 1 0.000001244 -0.000001409 -0.000002787 13 1 -0.000002067 -0.000009726 0.000008538 14 1 0.000000517 0.000003508 0.000002797 15 1 0.000000864 0.000001365 0.000000413 16 1 0.000001697 -0.000002316 -0.000004966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027631 RMS 0.000008449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034872 RMS 0.000005315 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10195 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40492 0.56167 Eigenvalues --- 0.56706 0.64390 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R2 D25 1 0.59267 0.59265 -0.16020 0.15733 0.15621 D27 D3 D42 R1 R13 1 -0.15617 0.13976 -0.13973 -0.13637 -0.13637 Angle between quadratic step and forces= 76.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010021 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60732 0.00003 0.00000 0.00006 0.00006 2.60738 R2 2.66658 0.00002 0.00000 0.00003 0.00003 2.66661 R3 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R4 3.99619 0.00001 0.00000 0.00007 0.00007 3.99626 R5 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R6 2.05143 0.00000 0.00000 -0.00003 -0.00003 2.05141 R7 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R8 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 3.99640 0.00000 0.00000 -0.00013 -0.00013 3.99626 R11 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.60736 0.00002 0.00000 0.00002 0.00002 2.60738 R14 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R15 2.05137 0.00001 0.00000 0.00004 0.00004 2.05141 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 2.10688 -0.00001 0.00000 -0.00003 -0.00003 2.10684 A2 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A5 2.11110 0.00000 0.00000 0.00002 0.00002 2.11113 A6 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A7 1.78141 0.00000 0.00000 -0.00007 -0.00007 1.78134 A8 1.52538 0.00000 0.00000 -0.00001 -0.00001 1.52537 A9 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A10 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A11 1.57204 0.00000 0.00000 0.00005 0.00005 1.57209 A12 1.56407 0.00000 0.00000 -0.00006 -0.00006 1.56401 A13 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A14 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A15 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 A16 1.91785 0.00001 0.00000 0.00005 0.00005 1.91790 A17 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A18 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A19 1.57211 0.00000 0.00000 -0.00003 -0.00003 1.57209 A20 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A21 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A22 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A23 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A24 1.52545 -0.00001 0.00000 -0.00008 -0.00008 1.52537 A25 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A26 2.12516 0.00000 0.00000 0.00004 0.00004 2.12521 A27 1.97873 0.00000 0.00000 -0.00011 -0.00011 1.97862 A28 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A29 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06545 A30 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 D1 1.04064 0.00000 0.00000 0.00005 0.00005 1.04069 D2 2.97162 0.00000 0.00000 -0.00003 -0.00003 2.97159 D3 -0.58431 0.00000 0.00000 0.00006 0.00006 -0.58425 D4 -1.91884 0.00000 0.00000 0.00013 0.00013 -1.91871 D5 0.01215 0.00000 0.00000 0.00004 0.00004 0.01219 D6 2.73939 0.00000 0.00000 0.00014 0.00014 2.73953 D7 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D8 -2.96262 0.00000 0.00000 0.00001 0.00001 -2.96261 D9 2.96279 0.00000 0.00000 -0.00018 -0.00018 2.96261 D10 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D11 -0.90865 0.00000 0.00000 -0.00017 -0.00017 -0.90882 D12 1.23566 0.00000 0.00000 -0.00017 -0.00017 1.23549 D13 -3.05430 0.00000 0.00000 -0.00015 -0.00015 -3.05445 D14 -3.08769 0.00000 0.00000 -0.00016 -0.00016 -3.08785 D15 -0.94337 0.00000 0.00000 -0.00016 -0.00016 -0.94354 D16 1.04986 0.00000 0.00000 -0.00015 -0.00015 1.04971 D17 1.21724 0.00000 0.00000 -0.00016 -0.00016 1.21709 D18 -2.92163 0.00000 0.00000 -0.00016 -0.00016 -2.92179 D19 -0.92840 0.00000 0.00000 -0.00014 -0.00014 -0.92854 D20 -0.00020 0.00000 0.00000 0.00019 0.00019 0.00000 D21 1.78825 0.00000 0.00000 0.00022 0.00022 1.78847 D22 -1.78062 0.00000 0.00000 0.00019 0.00019 -1.78043 D23 -1.78864 0.00000 0.00000 0.00017 0.00017 -1.78847 D24 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D25 2.71412 0.00000 0.00000 0.00017 0.00017 2.71429 D26 1.78034 0.00000 0.00000 0.00009 0.00009 1.78043 D27 -2.71441 0.00000 0.00000 0.00012 0.00012 -2.71429 D28 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D29 0.90902 0.00000 0.00000 -0.00019 -0.00019 0.90882 D30 3.08795 0.00000 0.00000 -0.00010 -0.00010 3.08785 D31 -1.21686 0.00000 0.00000 -0.00023 -0.00023 -1.21709 D32 -1.23524 0.00000 0.00000 -0.00025 -0.00025 -1.23549 D33 0.94370 0.00000 0.00000 -0.00016 -0.00016 0.94354 D34 2.92207 0.00000 0.00000 -0.00029 -0.00029 2.92179 D35 3.05468 0.00000 0.00000 -0.00023 -0.00023 3.05445 D36 -1.04957 0.00000 0.00000 -0.00014 -0.00014 -1.04971 D37 0.92881 0.00000 0.00000 -0.00027 -0.00027 0.92854 D38 -1.04081 0.00001 0.00000 0.00012 0.00012 -1.04069 D39 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 D40 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D41 -0.01207 0.00000 0.00000 -0.00012 -0.00012 -0.01219 D42 0.58415 0.00000 0.00000 0.00010 0.00010 0.58425 D43 -2.73951 0.00000 0.00000 -0.00002 -0.00002 -2.73953 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-6.350263D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3797 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,13) 1.0855 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1405 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9249 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9573 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7648 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0674 -DE/DX = 0.0 ! ! A8 A(3,2,16) 87.3977 -DE/DX = 0.0 ! ! A9 A(8,2,16) 113.3665 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8902 -DE/DX = 0.0 ! ! A11 A(2,3,9) 90.0711 -DE/DX = 0.0 ! ! A12 A(2,3,15) 89.6146 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.6505 -DE/DX = 0.0 ! ! A14 A(4,3,15) 120.9004 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.2036 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.8846 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.6469 -DE/DX = 0.0 ! ! A18 A(3,4,14) 120.9042 -DE/DX = 0.0 ! ! A19 A(5,4,10) 90.0754 -DE/DX = 0.0 ! ! A20 A(5,4,14) 89.6112 -DE/DX = 0.0 ! ! A21 A(10,4,14) 114.2057 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.918 -DE/DX = 0.0 ! ! A23 A(4,5,11) 102.0623 -DE/DX = 0.0 ! ! A24 A(4,5,13) 87.402 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.9563 -DE/DX = 0.0 ! ! A26 A(6,5,13) 121.7629 -DE/DX = 0.0 ! ! A27 A(11,5,13) 113.3726 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.713 -DE/DX = 0.0 ! ! A29 A(1,6,12) 118.343 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.6242 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.2616 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -33.4786 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -109.9415 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.6959 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 156.9557 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.006 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -169.7457 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 169.7555 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0038 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -52.062 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 70.7981 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -174.9982 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -176.9115 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -54.0514 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 60.1523 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 69.743 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -167.3969 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -53.1932 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.0112 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 102.4589 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -102.0219 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -102.4815 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0114 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 155.5079 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) 102.0057 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -155.5242 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) -0.005 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 52.0827 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 176.9267 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -69.7208 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -70.774 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) 54.0699 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 167.4225 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 175.0203 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -60.1358 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) 53.2167 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -59.6339 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 109.9341 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -170.2597 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) -0.6916 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 33.4694 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 19 22:29:01 2018.