Entering Link 1 = C:\G09W\l1.exe PID= 1244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Dec-2009 ****************************************** %chk=D:\Module 3\Diels Alder\tsdasimplereponeo_optfreq.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=700000,71=2/1,2,3; 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=1,7=6,13=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=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- tsdasimplerep1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72424 -1.01929 -1.4656 C 0.60077 -1.05392 -1.5001 H -1.34314 -1.92535 -1.51269 H -1.29174 -0.08225 -1.3876 H 1.21967 -0.14786 -1.45299 H 1.16827 -1.99096 -1.5781 C 0.5972 0.65947 0.21544 C 1.37524 -0.42527 0.21544 H 2.47079 -0.35398 0.21544 H 0.97866 -1.44878 0.21544 C -0.85244 0.65947 0.21544 C -1.63047 -0.42527 0.21544 H -1.23389 -1.44877 0.21544 H -2.72602 -0.35398 0.21544 H -1.3104 1.66519 0.21544 H 1.05517 1.66518 0.21544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.0 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.8083 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.9845 calculate D2E/DX2 analytically ! ! R9 R(2,10) 1.8005 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.8201 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.674 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.9552 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.6985 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3349 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.4496 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.1051 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3349 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.1051 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0976 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.716 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7179 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.716 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.7179 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5661 calculate D2E/DX2 analytically ! ! A7 A(8,7,11) 125.6501 calculate D2E/DX2 analytically ! ! A8 A(8,7,16) 119.8673 calculate D2E/DX2 analytically ! ! A9 A(11,7,16) 114.4826 calculate D2E/DX2 analytically ! ! A10 A(7,8,9) 121.9268 calculate D2E/DX2 analytically ! ! A11 A(7,8,10) 123.1696 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9036 calculate D2E/DX2 analytically ! ! A13 A(7,11,12) 125.6501 calculate D2E/DX2 analytically ! ! A14 A(7,11,15) 114.4826 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 119.8673 calculate D2E/DX2 analytically ! ! A16 A(11,12,13) 123.1696 calculate D2E/DX2 analytically ! ! A17 A(11,12,14) 121.9268 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 114.9036 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9989 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0017 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9996 calculate D2E/DX2 analytically ! ! D5 D(11,7,8,9) -179.9999 calculate D2E/DX2 analytically ! ! D6 D(11,7,8,10) -0.0001 calculate D2E/DX2 analytically ! ! D7 D(16,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(16,7,8,10) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(8,7,11,12) 0.0 calculate D2E/DX2 analytically ! ! D10 D(8,7,11,15) 179.9999 calculate D2E/DX2 analytically ! ! D11 D(16,7,11,12) -179.9999 calculate D2E/DX2 analytically ! ! D12 D(16,7,11,15) 0.0 calculate D2E/DX2 analytically ! ! D13 D(7,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D14 D(7,11,12,14) 179.9999 calculate D2E/DX2 analytically ! ! D15 D(15,11,12,13) -179.9999 calculate D2E/DX2 analytically ! ! D16 D(15,11,12,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 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 -0.724244 -1.019291 -1.465602 2 6 0 0.600770 -1.053920 -1.500097 3 1 0 -1.343140 -1.925348 -1.512694 4 1 0 -1.291743 -0.082251 -1.387605 5 1 0 1.219666 -0.147864 -1.452987 6 1 0 1.168269 -1.990960 -1.578100 7 6 0 0.597205 0.659473 0.215437 8 6 0 1.375243 -0.425274 0.215437 9 1 0 2.470792 -0.353980 0.215438 10 1 0 0.978658 -1.448776 0.215438 11 6 0 -0.852435 0.659473 0.215437 12 6 0 -1.630473 -0.425274 0.215437 13 1 0 -1.233887 -1.448775 0.215437 14 1 0 -2.726022 -0.353981 0.215438 15 1 0 -1.310396 1.665185 0.215438 16 1 0 1.055166 1.665184 0.215438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098266 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098266 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 7 C 2.718524 2.424621 3.665062 2.586121 1.955222 8 C 2.754378 1.984455 3.553346 3.130531 1.698470 9 H 3.671075 2.632481 4.472328 4.098811 2.095577 10 H 2.431096 1.800492 2.933310 3.097072 2.129342 11 C 2.379196 2.826762 3.147782 1.820135 2.780115 12 C 2.000000 2.883869 2.306344 1.673961 3.314195 13 H 1.808338 2.542624 1.795966 2.107244 3.239743 14 H 2.697341 3.807955 2.714406 2.168119 4.288891 15 H 3.221162 3.740208 3.984902 2.371419 3.531573 16 H 3.632989 3.247009 4.650832 3.336354 2.469382 6 7 8 9 10 6 H 0.000000 7 C 3.250798 0.000000 8 C 2.389767 1.334923 0.000000 9 H 2.755549 2.130121 1.097866 0.000000 10 H 1.883268 2.142480 1.097650 1.850687 0.000000 11 C 3.784814 1.449640 2.477746 3.474324 2.792421 12 C 3.674385 2.477746 3.005716 4.101885 2.802699 13 H 3.046489 2.792420 2.802698 3.863059 2.212545 14 H 4.589334 3.474324 4.101885 5.196814 3.863060 15 H 4.767385 2.156478 3.403333 4.286538 3.864780 16 H 4.073937 1.105071 2.114820 2.465972 3.114900 11 12 13 14 15 11 C 0.000000 12 C 1.334923 0.000000 13 H 2.142479 1.097650 0.000000 14 H 2.130121 1.097866 1.850687 0.000000 15 H 1.105072 2.114821 3.114900 2.465974 0.000000 16 H 2.156478 3.403332 3.864777 4.286538 2.365562 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 0.431767 1.337289 -0.327824 2 6 0 -0.886769 1.197856 -0.319250 3 1 0 0.949731 2.118980 0.243893 4 1 0 1.094396 0.680447 -0.907189 5 1 0 -1.404732 0.416154 -0.890953 6 1 0 -1.549399 1.854702 0.260111 7 6 0 -0.539108 -1.199205 -0.209627 8 6 0 -1.416880 -0.516227 0.528666 9 1 0 -2.494264 -0.723616 0.489368 10 1 0 -1.125847 0.288422 1.216179 11 6 0 0.895854 -0.993773 -0.221290 12 6 0 1.558403 -0.090280 0.504485 13 1 0 1.064297 0.601967 1.198378 14 1 0 2.649933 0.012839 0.447560 15 1 0 1.448950 -1.664315 -0.903671 16 1 0 -0.892661 -1.999544 -0.884639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8491754 4.2170466 2.6467372 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3781123250 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.253782859571 A.U. after 15 cycles Convg = 0.6161D-08 -V/T = 1.0048 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.65D-02 Max=1.08D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.07D-03 Max=3.39D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.20D-04 Max=5.30D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.17D-04 Max=8.31D-04 LinEq1: Iter= 4 NonCon= 48 RMS=2.05D-05 Max=1.31D-04 LinEq1: Iter= 5 NonCon= 22 RMS=3.08D-06 Max=2.19D-05 LinEq1: Iter= 6 NonCon= 0 RMS=5.97D-07 Max=4.59D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.45087 -1.18373 -1.15172 -0.88552 -0.81144 Alpha occ. eigenvalues -- -0.68128 -0.62670 -0.61018 -0.55871 -0.52025 Alpha occ. eigenvalues -- -0.51231 -0.46736 -0.45068 -0.42813 -0.41479 Alpha occ. eigenvalues -- -0.32245 -0.31147 Alpha virt. eigenvalues -- 0.02010 0.04943 0.10015 0.14222 0.14289 Alpha virt. eigenvalues -- 0.15112 0.15606 0.16286 0.16394 0.18472 Alpha virt. eigenvalues -- 0.18592 0.19011 0.20533 0.20580 0.21182 Alpha virt. eigenvalues -- 0.21811 0.21977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.273928 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.258931 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894746 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.843634 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853131 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896372 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194208 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167870 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.885338 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867415 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.179408 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.176981 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867486 0.000000 0.000000 0.000000 14 H 0.000000 0.883471 0.000000 0.000000 15 H 0.000000 0.000000 0.878452 0.000000 16 H 0.000000 0.000000 0.000000 0.878629 Mulliken atomic charges: 1 1 C -0.273928 2 C -0.258931 3 H 0.105254 4 H 0.156366 5 H 0.146869 6 H 0.103628 7 C -0.194208 8 C -0.167870 9 H 0.114662 10 H 0.132585 11 C -0.179408 12 C -0.176981 13 H 0.132514 14 H 0.116529 15 H 0.121548 16 H 0.121371 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012308 2 C -0.008434 7 C -0.072837 8 C 0.079377 11 C -0.057860 12 C 0.072062 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.273928 2 C -0.258931 3 H 0.105254 4 H 0.156366 5 H 0.146869 6 H 0.103628 7 C -0.194208 8 C -0.167870 9 H 0.114662 10 H 0.132585 11 C -0.179408 12 C -0.176981 13 H 0.132514 14 H 0.116529 15 H 0.121548 16 H 0.121371 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012308 2 C -0.008434 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.072837 8 C 0.079377 9 H 0.000000 10 H 0.000000 11 C -0.057860 12 C 0.072062 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0129 Y= 0.1345 Z= 0.4353 Tot= 0.4558 N-N= 1.463781123250D+02 E-N=-2.165871663803D+02 KE=-5.288629115137D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.010 2.280 43.237 -1.508 12.455 22.976 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 -0.014746655 -0.033643902 -0.079094655 2 6 0.016614410 -0.029674266 -0.066128729 3 1 0.000304447 -0.007458543 -0.014974216 4 1 -0.005014718 0.004090029 -0.064904527 5 1 0.007684160 0.003865006 -0.057135134 6 1 -0.000127929 -0.005696846 -0.009903794 7 6 -0.036706568 0.048935529 0.044393146 8 6 0.028239166 -0.005413179 0.056106668 9 1 0.002826297 0.000183920 0.001654379 10 1 0.004293840 -0.011235156 0.037331213 11 6 0.036543929 0.052261653 0.051638638 12 6 -0.033224363 -0.005542248 0.063875076 13 1 -0.004435716 -0.010836750 0.036925345 14 1 -0.002155591 -0.000140521 -0.000206157 15 1 0.000013393 0.000357522 0.000261509 16 1 -0.000108104 -0.000052250 0.000161238 ------------------------------------------------------------------- Cartesian Forces: Max 0.079094655 RMS 0.030899139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072024764 RMS 0.023158194 Search for a saddle point. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02870 0.01193 0.01301 0.02007 0.02220 Eigenvalues --- 0.02757 0.03049 0.03560 0.03985 0.04234 Eigenvalues --- 0.04889 0.05009 0.05504 0.07485 0.09578 Eigenvalues --- 0.09796 0.10325 0.10381 0.10614 0.10896 Eigenvalues --- 0.12142 0.12271 0.12826 0.13414 0.15829 Eigenvalues --- 0.18002 0.23661 0.33418 0.35160 0.35430 Eigenvalues --- 0.35537 0.35843 0.36169 0.37047 0.37741 Eigenvalues --- 0.37827 0.38667 0.42705 0.56689 0.81336 Eigenvalues --- 0.83730 0.897311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D13 D1 1 0.51270 0.50131 0.30091 -0.27124 0.25884 D4 D8 D15 D10 A13 1 -0.22249 0.15501 -0.14149 -0.14097 0.12700 RFO step: Lambda0=1.543881551D-02 Lambda=-9.19623691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04650637 RMS(Int)= 0.00132376 Iteration 2 RMS(Cart)= 0.00139443 RMS(Int)= 0.00036187 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00036187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.04596 0.00000 0.02939 0.02919 2.53481 R2 2.07542 0.00662 0.00000 0.00035 0.00035 2.07578 R3 2.07542 0.01983 0.00000 0.00460 0.00471 2.08013 R4 3.77945 0.06668 0.00000 -0.04017 -0.04067 3.73879 R5 3.41726 0.03757 0.00000 0.07476 0.07550 3.49276 R6 2.07542 0.01399 0.00000 0.00559 0.00566 2.08108 R7 2.07542 0.00550 0.00000 -0.00026 -0.00026 2.07515 R8 3.75008 0.07202 0.00000 -0.03025 -0.03048 3.71960 R9 3.40244 0.03922 0.00000 0.08324 0.08316 3.48560 R10 3.43956 0.06435 0.00000 0.13216 0.13249 3.57205 R11 3.16333 0.00704 0.00000 0.07406 0.07360 3.23692 R12 3.69483 0.04502 0.00000 0.08496 0.08526 3.78009 R13 3.20964 -0.00031 0.00000 0.07256 0.07246 3.28210 R14 2.52264 0.02441 0.00000 0.02358 0.02360 2.54624 R15 2.73942 -0.02343 0.00000 -0.02933 -0.02912 2.71030 R16 2.08828 -0.00009 0.00000 -0.00346 -0.00346 2.08482 R17 2.07467 0.00283 0.00000 0.00174 0.00174 2.07641 R18 2.07426 0.00388 0.00000 -0.00178 -0.00177 2.07249 R19 2.52264 0.01969 0.00000 0.02178 0.02166 2.54430 R20 2.08828 0.00032 0.00000 -0.00346 -0.00346 2.08482 R21 2.07426 0.00401 0.00000 -0.00054 -0.00067 2.07358 R22 2.07467 0.00214 0.00000 0.00169 0.00169 2.07635 A1 2.14180 0.00835 0.00000 -0.00391 -0.00423 2.13757 A2 2.14183 -0.02772 0.00000 -0.01290 -0.01375 2.12808 A3 1.99956 0.01937 0.00000 0.01681 0.01648 2.01604 A4 2.14180 -0.02135 0.00000 -0.01398 -0.01503 2.12677 A5 2.14183 0.00735 0.00000 -0.00560 -0.00631 2.13552 A6 1.99956 0.01399 0.00000 0.01958 0.01886 2.01841 A7 2.19301 -0.03513 0.00000 -0.03260 -0.03260 2.16040 A8 2.09208 0.01765 0.00000 0.00616 0.00583 2.09791 A9 1.99810 0.01749 0.00000 0.02644 0.02609 2.02418 A10 2.12802 0.00188 0.00000 -0.00725 -0.00779 2.12024 A11 2.14972 -0.00376 0.00000 0.00944 0.00893 2.15865 A12 2.00545 0.00188 0.00000 -0.00219 -0.00273 2.00272 A13 2.19301 -0.03599 0.00000 -0.03412 -0.03421 2.15880 A14 1.99810 0.01783 0.00000 0.02592 0.02571 2.02381 A15 2.09208 0.01816 0.00000 0.00819 0.00797 2.10005 A16 2.14971 -0.00717 0.00000 0.00939 0.00879 2.15850 A17 2.12802 0.00388 0.00000 -0.00594 -0.00616 2.12187 A18 2.00545 0.00330 0.00000 -0.00344 -0.00366 2.00179 D1 -3.14157 -0.02575 0.00000 -0.07732 -0.07723 3.06439 D2 0.00003 0.00058 0.00000 0.00192 0.00184 0.00187 D3 0.00000 -0.01034 0.00000 -0.01611 -0.01589 -0.01590 D4 -3.14159 0.01599 0.00000 0.06313 0.06317 -3.07841 D5 -3.14159 0.00076 0.00000 -0.02262 -0.02244 3.11915 D6 0.00000 -0.00066 0.00000 -0.08630 -0.08616 -0.08616 D7 0.00000 0.00215 0.00000 0.01928 0.01907 0.01907 D8 3.14159 0.00073 0.00000 -0.04439 -0.04464 3.09695 D9 0.00000 0.00374 0.00000 0.00556 0.00528 0.00528 D10 3.14159 0.00224 0.00000 0.04029 0.04008 -3.10152 D11 -3.14159 0.00241 0.00000 -0.03437 -0.03463 3.10696 D12 0.00000 0.00092 0.00000 0.00037 0.00016 0.00016 D13 0.00000 0.00095 0.00000 0.07671 0.07600 0.07600 D14 3.14159 -0.00060 0.00000 0.02480 0.02469 -3.11690 D15 -3.14159 0.00252 0.00000 0.04025 0.03975 -3.10184 D16 0.00000 0.00097 0.00000 -0.01166 -0.01155 -0.01155 Item Value Threshold Converged? Maximum Force 0.072025 0.000450 NO RMS Force 0.023158 0.000300 NO Maximum Displacement 0.129127 0.001800 NO RMS Displacement 0.046560 0.001200 NO Predicted change in Energy=-2.316359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742356 -1.022240 -1.473801 2 6 0 0.598519 -1.053011 -1.492836 3 1 0 -1.354334 -1.930907 -1.553834 4 1 0 -1.302445 -0.075485 -1.433564 5 1 0 1.201216 -0.131355 -1.483929 6 1 0 1.163539 -1.989449 -1.591390 7 6 0 0.594795 0.685420 0.238420 8 6 0 1.344431 -0.434061 0.220295 9 1 0 2.442179 -0.389331 0.203547 10 1 0 0.927047 -1.446548 0.278991 11 6 0 -0.839426 0.684952 0.233883 12 6 0 -1.585849 -0.435458 0.216935 13 1 0 -1.165556 -1.447438 0.274422 14 1 0 -2.683557 -0.395108 0.190878 15 1 0 -1.322546 1.676518 0.210758 16 1 0 1.077771 1.677125 0.218517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341363 0.000000 3 H 1.098453 2.141975 0.000000 4 H 1.100756 2.138395 1.860040 0.000000 5 H 2.138048 1.101260 3.126358 2.504790 0.000000 6 H 2.140503 1.098124 2.518834 3.125579 1.861580 7 C 2.763291 2.453447 3.722425 2.640838 2.000339 8 C 2.751472 1.968325 3.559694 3.141621 1.736814 9 H 3.654495 2.591770 4.458515 4.098883 2.110478 10 H 2.457483 1.844498 2.966235 3.127826 2.216482 11 C 2.416633 2.840732 3.209951 1.890247 2.789526 12 C 1.978480 2.841857 2.329290 1.712906 3.279200 13 H 1.848290 2.527990 1.900500 2.195042 3.228851 14 H 2.633004 3.746965 2.677598 2.156024 4.238632 15 H 3.233830 3.747406 4.016007 2.402855 3.536912 16 H 3.669248 3.257615 4.698326 3.386214 2.486798 6 7 8 9 10 6 H 0.000000 7 C 3.290380 0.000000 8 C 2.394610 1.347412 0.000000 9 H 2.723435 2.137553 1.098786 0.000000 10 H 1.961886 2.158084 1.096716 1.849061 0.000000 11 C 3.807350 1.434228 2.453896 3.453105 2.768710 12 C 3.639239 2.451946 2.930283 4.028314 2.709391 13 H 3.033103 2.765722 2.707378 3.760368 2.092608 14 H 4.529740 3.452158 4.028284 5.125755 3.761615 15 H 4.782015 2.158526 3.401088 4.294291 3.849528 16 H 4.089851 1.103241 2.127961 2.476302 3.127892 11 12 13 14 15 11 C 0.000000 12 C 1.346386 0.000000 13 H 2.157566 1.097294 0.000000 14 H 2.137568 1.098758 1.848974 0.000000 15 H 1.103242 2.128335 3.128546 2.478786 0.000000 16 H 2.158770 3.399689 3.846887 4.294474 2.400330 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 0.459667 1.350297 -0.330300 2 6 0 -0.873809 1.205573 -0.317994 3 1 0 0.971188 2.150401 0.221768 4 1 0 1.109536 0.706258 -0.942303 5 1 0 -1.381546 0.444786 -0.931328 6 1 0 -1.533034 1.880408 0.244053 7 6 0 -0.540712 -1.222981 -0.215154 8 6 0 -1.392958 -0.492867 0.530588 9 1 0 -2.478030 -0.661700 0.492585 10 1 0 -1.071261 0.264256 1.255890 11 6 0 0.880051 -1.027122 -0.224136 12 6 0 1.510339 -0.096332 0.516893 13 1 0 1.001878 0.548805 1.244436 14 1 0 2.599547 0.038910 0.465870 15 1 0 1.452024 -1.671881 -0.912812 16 1 0 -0.925772 -1.999655 -0.897538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7298273 4.3170588 2.6666958 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2523952292 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.230416867168 A.U. after 14 cycles Convg = 0.4732D-08 -V/T = 1.0044 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 -0.012996135 -0.024063801 -0.064329890 2 6 0.013335711 -0.019804473 -0.054594250 3 1 0.000687059 -0.004929970 -0.011007112 4 1 -0.004215585 0.001543186 -0.059674401 5 1 0.005759698 0.000793713 -0.053192800 6 1 -0.000256581 -0.003831945 -0.007271331 7 6 -0.028499649 0.037834969 0.038136038 8 6 0.022099241 -0.004828575 0.045284154 9 1 0.002047009 0.000156756 0.001198922 10 1 0.003217914 -0.009239443 0.034609318 11 6 0.029452638 0.041164085 0.044794574 12 6 -0.025540641 -0.005873123 0.050929265 13 1 -0.003357397 -0.008880423 0.034303393 14 1 -0.001586602 -0.000046973 -0.000042109 15 1 -0.000265236 0.000124676 0.000438116 16 1 0.000118557 -0.000118659 0.000418114 ------------------------------------------------------------------- Cartesian Forces: Max 0.064329890 RMS 0.025728336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053883119 RMS 0.017834919 Search for a saddle point. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03823 0.01193 0.01301 0.02006 0.02219 Eigenvalues --- 0.02754 0.03056 0.03559 0.04011 0.04315 Eigenvalues --- 0.04790 0.05020 0.05517 0.07503 0.09543 Eigenvalues --- 0.09781 0.10314 0.10378 0.10617 0.10882 Eigenvalues --- 0.12131 0.12264 0.12807 0.13409 0.15874 Eigenvalues --- 0.18002 0.23615 0.33440 0.35156 0.35427 Eigenvalues --- 0.35533 0.35842 0.36167 0.37050 0.37727 Eigenvalues --- 0.37811 0.38669 0.42666 0.56684 0.81066 Eigenvalues --- 0.83694 0.896701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D13 D1 1 0.50401 0.50075 0.29849 -0.27079 0.25951 D4 D8 D15 D10 R10 1 -0.22506 0.16335 -0.14960 -0.13172 -0.12800 RFO step: Lambda0=4.355613255D-03 Lambda=-7.27715847D-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)= 0.03408002 RMS(Int)= 0.00060372 Iteration 2 RMS(Cart)= 0.00061440 RMS(Int)= 0.00017732 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53481 0.03414 0.00000 0.02265 0.02256 2.55737 R2 2.07578 0.00450 0.00000 -0.00047 -0.00047 2.07531 R3 2.08013 0.01409 0.00000 0.00132 0.00137 2.08150 R4 3.73879 0.04974 0.00000 0.01067 0.01047 3.74926 R5 3.49276 0.03357 0.00000 0.10057 0.10083 3.59359 R6 2.08108 0.00975 0.00000 0.00197 0.00200 2.08308 R7 2.07515 0.00379 0.00000 -0.00048 -0.00048 2.07467 R8 3.71960 0.05388 0.00000 0.01454 0.01441 3.73401 R9 3.48560 0.03360 0.00000 0.10348 0.10351 3.58911 R10 3.57205 0.05316 0.00000 0.13686 0.13700 3.70905 R11 3.23692 0.01109 0.00000 0.09900 0.09882 3.33575 R12 3.78009 0.03808 0.00000 0.10152 0.10165 3.88175 R13 3.28210 0.00640 0.00000 0.09871 0.09863 3.38073 R14 2.54624 0.01905 0.00000 0.01822 0.01821 2.56445 R15 2.71030 -0.01640 0.00000 -0.02145 -0.02136 2.68894 R16 2.08482 -0.00006 0.00000 -0.00180 -0.00180 2.08302 R17 2.07641 0.00203 0.00000 0.00068 0.00068 2.07709 R18 2.07249 0.00309 0.00000 -0.00081 -0.00082 2.07167 R19 2.54430 0.01609 0.00000 0.01755 0.01751 2.56181 R20 2.08482 0.00022 0.00000 -0.00175 -0.00175 2.08308 R21 2.07358 0.00286 0.00000 -0.00069 -0.00074 2.07284 R22 2.07635 0.00158 0.00000 0.00082 0.00082 2.07717 A1 2.13757 0.00568 0.00000 -0.00460 -0.00481 2.13276 A2 2.12808 -0.02029 0.00000 -0.00957 -0.01000 2.11809 A3 2.01604 0.01400 0.00000 0.01196 0.01174 2.02778 A4 2.12677 -0.01594 0.00000 -0.01054 -0.01106 2.11570 A5 2.13552 0.00476 0.00000 -0.00517 -0.00554 2.12998 A6 2.01841 0.00993 0.00000 0.01225 0.01188 2.03030 A7 2.16040 -0.02325 0.00000 -0.01741 -0.01742 2.14299 A8 2.09791 0.01141 0.00000 0.00067 0.00052 2.09843 A9 2.02418 0.01178 0.00000 0.01581 0.01565 2.03983 A10 2.12024 0.00113 0.00000 -0.00533 -0.00563 2.11460 A11 2.15865 -0.00259 0.00000 0.00312 0.00280 2.16145 A12 2.00272 0.00131 0.00000 -0.00022 -0.00053 2.00218 A13 2.15880 -0.02388 0.00000 -0.01703 -0.01705 2.14174 A14 2.02381 0.01209 0.00000 0.01527 0.01515 2.03897 A15 2.10005 0.01180 0.00000 0.00103 0.00091 2.10096 A16 2.15850 -0.00517 0.00000 0.00441 0.00411 2.16262 A17 2.12187 0.00265 0.00000 -0.00517 -0.00537 2.11650 A18 2.00179 0.00244 0.00000 -0.00096 -0.00116 2.00063 D1 3.06439 -0.01923 0.00000 -0.05404 -0.05399 3.01040 D2 0.00187 0.00021 0.00000 0.00040 0.00037 0.00224 D3 -0.01590 -0.00698 0.00000 -0.00898 -0.00891 -0.02480 D4 -3.07841 0.01245 0.00000 0.04546 0.04545 -3.03296 D5 3.11915 0.00040 0.00000 -0.01495 -0.01487 3.10428 D6 -0.08616 -0.00254 0.00000 -0.06374 -0.06360 -0.14976 D7 0.01907 0.00184 0.00000 0.01272 0.01261 0.03168 D8 3.09695 -0.00111 0.00000 -0.03607 -0.03612 3.06082 D9 0.00528 0.00216 0.00000 0.00246 0.00239 0.00767 D10 -3.10152 0.00168 0.00000 0.02663 0.02659 -3.07492 D11 3.10696 0.00081 0.00000 -0.02443 -0.02453 3.08244 D12 0.00016 0.00033 0.00000 -0.00026 -0.00032 -0.00015 D13 0.07600 0.00174 0.00000 0.05814 0.05785 0.13385 D14 -3.11690 -0.00028 0.00000 0.01520 0.01514 -3.10176 D15 -3.10184 0.00220 0.00000 0.03322 0.03306 -3.06878 D16 -0.01155 0.00019 0.00000 -0.00972 -0.00965 -0.02120 Item Value Threshold Converged? Maximum Force 0.053883 0.000450 NO RMS Force 0.017835 0.000300 NO Maximum Displacement 0.104381 0.001800 NO RMS Displacement 0.034068 0.001200 NO Predicted change in Energy=-2.414235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754819 -1.027679 -1.490460 2 6 0 0.598197 -1.053889 -1.499688 3 1 0 -1.358453 -1.940013 -1.587036 4 1 0 -1.309651 -0.076160 -1.484632 5 1 0 1.187559 -0.122699 -1.525041 6 1 0 1.161875 -1.989938 -1.606443 7 6 0 0.592981 0.701356 0.260140 8 6 0 1.328539 -0.438662 0.230191 9 1 0 2.426838 -0.406235 0.201659 10 1 0 0.902158 -1.443256 0.334227 11 6 0 -0.829925 0.700623 0.252850 12 6 0 -1.561835 -0.440112 0.224133 13 1 0 -1.133432 -1.444759 0.325843 14 1 0 -2.659860 -0.412519 0.181696 15 1 0 -1.327664 1.683391 0.213799 16 1 0 1.090920 1.684174 0.226056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353302 0.000000 3 H 1.098205 2.149727 0.000000 4 H 1.101482 2.143844 1.867302 0.000000 5 H 2.143133 1.102318 3.128682 2.497970 0.000000 6 H 2.147815 1.097869 2.520897 3.128230 1.869189 7 C 2.805482 2.485540 3.767889 2.696066 2.054132 8 C 2.765495 1.975952 3.574395 3.167345 1.789007 9 H 3.656829 2.580304 4.458737 4.112648 2.144224 10 H 2.499552 1.899275 3.008053 3.173216 2.298305 11 C 2.455972 2.861685 3.261515 1.962746 2.812294 12 C 1.984021 2.830905 2.360381 1.765202 3.274069 13 H 1.901646 2.546347 1.988722 2.276386 3.249710 14 H 2.608392 3.722008 2.674941 2.170911 4.218955 15 H 3.253084 3.760012 4.046358 2.445611 3.551320 16 H 3.702341 3.273830 4.735131 3.433362 2.518029 6 7 8 9 10 6 H 0.000000 7 C 3.324280 0.000000 8 C 2.409867 1.357050 0.000000 9 H 2.716152 2.143177 1.099147 0.000000 10 H 2.032859 2.168051 1.096283 1.848685 0.000000 11 C 3.829276 1.422925 2.440789 3.440096 2.757345 12 C 3.629265 2.438746 2.890381 3.988880 2.662645 13 H 3.049489 2.755110 2.661331 3.710724 2.035608 14 H 4.504592 3.439164 3.988780 5.086741 3.711288 15 H 4.796293 2.157642 3.399823 4.296856 3.842204 16 H 4.106360 1.102287 2.136098 2.480944 3.134989 11 12 13 14 15 11 C 0.000000 12 C 1.355653 0.000000 13 H 2.167973 1.096900 0.000000 14 H 2.143084 1.099191 1.848318 0.000000 15 H 1.102316 2.136401 3.136176 2.483670 0.000000 16 H 2.158179 3.398486 3.840303 4.297260 2.418616 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 0.471822 1.373449 -0.327119 2 6 0 -0.872531 1.218626 -0.314007 3 1 0 0.973319 2.180524 0.223502 4 1 0 1.113928 0.753454 -0.972540 5 1 0 -1.369261 0.482167 -0.966689 6 1 0 -1.531180 1.894425 0.247056 7 6 0 -0.536666 -1.242465 -0.223797 8 6 0 -1.378267 -0.493552 0.532789 9 1 0 -2.466290 -0.643948 0.491423 10 1 0 -1.042914 0.221270 1.293318 11 6 0 0.872842 -1.047644 -0.230720 12 6 0 1.485699 -0.103749 0.525100 13 1 0 0.973652 0.498926 1.285218 14 1 0 2.572718 0.051048 0.473631 15 1 0 1.457253 -1.667568 -0.930190 16 1 0 -0.938615 -1.998289 -0.918205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6034726 4.3596686 2.6578138 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8589766117 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.205951015457 A.U. after 14 cycles Convg = 0.4612D-08 -V/T = 1.0039 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 -0.008714632 -0.016325046 -0.050777307 2 6 0.008705881 -0.012272359 -0.044179377 3 1 0.000744705 -0.003205886 -0.007856200 4 1 -0.003385319 -0.000158803 -0.053189184 5 1 0.004260258 -0.001100113 -0.047730889 6 1 -0.000250900 -0.002509277 -0.005213934 7 6 -0.020389119 0.027714274 0.031784873 8 6 0.016651850 -0.003804839 0.036033970 9 1 0.001367759 0.000171703 0.000747843 10 1 0.002692597 -0.007211068 0.030937050 11 6 0.021655383 0.030659086 0.037564062 12 6 -0.019223910 -0.005018420 0.039847658 13 1 -0.002885236 -0.006899653 0.030790748 14 1 -0.001064870 0.000070261 0.000042674 15 1 -0.000447920 0.000012872 0.000591095 16 1 0.000283474 -0.000122733 0.000606919 ------------------------------------------------------------------- Cartesian Forces: Max 0.053189184 RMS 0.020894127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042482468 RMS 0.013496478 Search for a saddle point. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03914 0.01193 0.01300 0.01998 0.02218 Eigenvalues --- 0.02749 0.03044 0.03555 0.03878 0.04157 Eigenvalues --- 0.04744 0.05022 0.05516 0.07498 0.09467 Eigenvalues --- 0.09745 0.10304 0.10378 0.10583 0.10855 Eigenvalues --- 0.12111 0.12251 0.12755 0.13387 0.15849 Eigenvalues --- 0.17999 0.23500 0.33408 0.35146 0.35419 Eigenvalues --- 0.35526 0.35840 0.36164 0.37043 0.37696 Eigenvalues --- 0.37780 0.38654 0.42652 0.56292 0.80790 Eigenvalues --- 0.83639 0.896591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D13 D1 1 0.49662 0.49655 0.29922 -0.27170 0.26233 D4 D8 D15 R10 D10 1 -0.22767 0.16950 -0.15493 -0.13704 -0.12783 RFO step: Lambda0=8.370076110D-04 Lambda=-5.90353772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02775474 RMS(Int)= 0.00026453 Iteration 2 RMS(Cart)= 0.00028601 RMS(Int)= 0.00008248 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55737 0.02345 0.00000 0.01345 0.01340 2.57077 R2 2.07531 0.00294 0.00000 -0.00079 -0.00079 2.07452 R3 2.08150 0.00939 0.00000 -0.00109 -0.00107 2.08043 R4 3.74926 0.03652 0.00000 0.05069 0.05058 3.79984 R5 3.59359 0.02865 0.00000 0.11033 0.11043 3.70402 R6 2.08308 0.00619 0.00000 -0.00123 -0.00121 2.08187 R7 2.07467 0.00252 0.00000 -0.00037 -0.00037 2.07430 R8 3.73401 0.03914 0.00000 0.04843 0.04833 3.78234 R9 3.58911 0.02820 0.00000 0.11023 0.11033 3.69944 R10 3.70905 0.04248 0.00000 0.13000 0.13009 3.83914 R11 3.33575 0.01371 0.00000 0.11038 0.11030 3.44605 R12 3.88175 0.03125 0.00000 0.10679 0.10688 3.98863 R13 3.38073 0.01069 0.00000 0.10938 0.10929 3.49003 R14 2.56445 0.01348 0.00000 0.01064 0.01062 2.57507 R15 2.68894 -0.01016 0.00000 -0.01020 -0.01015 2.67879 R16 2.08302 0.00000 0.00000 -0.00042 -0.00042 2.08260 R17 2.07709 0.00135 0.00000 -0.00020 -0.00020 2.07689 R18 2.07167 0.00237 0.00000 0.00018 0.00016 2.07183 R19 2.56181 0.01179 0.00000 0.01102 0.01101 2.57282 R20 2.08308 0.00019 0.00000 -0.00034 -0.00034 2.08274 R21 2.07284 0.00198 0.00000 -0.00041 -0.00043 2.07241 R22 2.07717 0.00106 0.00000 -0.00008 -0.00008 2.07709 A1 2.13276 0.00359 0.00000 -0.00344 -0.00352 2.12924 A2 2.11809 -0.01404 0.00000 -0.00611 -0.00630 2.11178 A3 2.02778 0.00959 0.00000 0.00702 0.00693 2.03471 A4 2.11570 -0.01111 0.00000 -0.00611 -0.00632 2.10938 A5 2.12998 0.00291 0.00000 -0.00291 -0.00301 2.12698 A6 2.03030 0.00664 0.00000 0.00563 0.00553 2.03582 A7 2.14299 -0.01471 0.00000 -0.00433 -0.00431 2.13868 A8 2.09843 0.00701 0.00000 -0.00234 -0.00240 2.09603 A9 2.03983 0.00760 0.00000 0.00582 0.00576 2.04560 A10 2.11460 0.00068 0.00000 -0.00234 -0.00248 2.11213 A11 2.16145 -0.00199 0.00000 -0.00254 -0.00270 2.15875 A12 2.00218 0.00098 0.00000 0.00194 0.00180 2.00399 A13 2.14174 -0.01510 0.00000 -0.00285 -0.00283 2.13892 A14 2.03897 0.00787 0.00000 0.00554 0.00548 2.04445 A15 2.10096 0.00720 0.00000 -0.00342 -0.00348 2.09748 A16 2.16262 -0.00368 0.00000 -0.00093 -0.00110 2.16152 A17 2.11650 0.00168 0.00000 -0.00315 -0.00329 2.11321 A18 2.00063 0.00178 0.00000 0.00164 0.00151 2.00213 D1 3.01040 -0.01388 0.00000 -0.03175 -0.03174 2.97866 D2 0.00224 -0.00004 0.00000 -0.00096 -0.00097 0.00127 D3 -0.02480 -0.00446 0.00000 -0.00275 -0.00275 -0.02756 D4 -3.03296 0.00938 0.00000 0.02803 0.02802 -3.00494 D5 3.10428 0.00001 0.00000 -0.00934 -0.00931 3.09497 D6 -0.14976 -0.00367 0.00000 -0.04258 -0.04245 -0.19221 D7 0.03168 0.00146 0.00000 0.00561 0.00557 0.03725 D8 3.06082 -0.00222 0.00000 -0.02762 -0.02757 3.03325 D9 0.00767 0.00122 0.00000 0.00016 0.00016 0.00783 D10 -3.07492 0.00149 0.00000 0.01457 0.01456 -3.06036 D11 3.08244 -0.00017 0.00000 -0.01461 -0.01460 3.06784 D12 -0.00015 0.00010 0.00000 -0.00020 -0.00020 -0.00035 D13 0.13385 0.00282 0.00000 0.04146 0.04134 0.17518 D14 -3.10176 0.00001 0.00000 0.00827 0.00824 -3.09352 D15 -3.06878 0.00253 0.00000 0.02685 0.02681 -3.04197 D16 -0.02120 -0.00029 0.00000 -0.00633 -0.00629 -0.02749 Item Value Threshold Converged? Maximum Force 0.042482 0.000450 NO RMS Force 0.013496 0.000300 NO Maximum Displacement 0.097053 0.001800 NO RMS Displacement 0.027750 0.001200 NO Predicted change in Energy=-2.147410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760764 -1.034555 -1.512656 2 6 0 0.599443 -1.056422 -1.517389 3 1 0 -1.357597 -1.950611 -1.611502 4 1 0 -1.312562 -0.082193 -1.535991 5 1 0 1.179445 -0.121304 -1.570755 6 1 0 1.163626 -1.992226 -1.621587 7 6 0 0.592407 0.708316 0.279149 8 6 0 1.326053 -0.439417 0.242568 9 1 0 2.424056 -0.408753 0.205886 10 1 0 0.897886 -1.439445 0.379094 11 6 0 -0.825126 0.707672 0.271179 12 6 0 -1.556960 -0.439831 0.235385 13 1 0 -1.129894 -1.441062 0.368942 14 1 0 -2.654574 -0.411421 0.184753 15 1 0 -1.328040 1.687217 0.223452 16 1 0 1.096029 1.687660 0.236764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360391 0.000000 3 H 1.097788 2.153702 0.000000 4 H 1.100917 2.145980 1.870485 0.000000 5 H 2.145183 1.101679 3.128035 2.492556 0.000000 6 H 2.152272 1.097674 2.521587 3.128427 1.871679 7 C 2.842399 2.518313 3.800916 2.747462 2.110693 8 C 2.791022 2.001526 3.594893 3.202057 1.846843 9 H 3.672613 2.591980 4.470024 4.135588 2.188181 10 H 2.548288 1.957658 3.051388 3.224246 2.370376 11 C 2.494306 2.887976 3.300679 2.031587 2.845738 12 C 2.010789 2.846484 2.394408 1.823570 3.294163 13 H 1.960081 2.587818 2.057582 2.347054 3.291995 14 H 2.618398 3.728530 2.697737 2.206886 4.226781 15 H 3.277791 3.777999 4.074521 2.495335 3.574550 16 H 3.730764 3.294486 4.761657 3.475104 2.558600 6 7 8 9 10 6 H 0.000000 7 C 3.351419 0.000000 8 C 2.431598 1.362669 0.000000 9 H 2.726852 2.146659 1.099043 0.000000 10 H 2.092584 2.171678 1.096367 1.849735 0.000000 11 C 3.850604 1.417556 2.438074 3.436255 2.755092 12 C 3.641409 2.437198 2.883022 3.981246 2.654458 13 H 3.086458 2.755760 2.655361 3.704431 2.027807 14 H 4.510040 3.435929 3.981145 5.078674 3.703320 15 H 4.811535 2.156263 3.401052 4.297863 3.841223 16 H 4.123057 1.102065 2.139487 2.481846 3.136607 11 12 13 14 15 11 C 0.000000 12 C 1.361479 0.000000 13 H 2.172441 1.096671 0.000000 14 H 2.146327 1.099149 1.848982 0.000000 15 H 1.102139 2.139365 3.137923 2.483037 0.000000 16 H 2.156942 3.400672 3.842019 4.298357 2.424106 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 0.450893 1.408775 -0.320052 2 6 0 -0.896807 1.223806 -0.307675 3 1 0 0.931982 2.219282 0.242772 4 1 0 1.096661 0.828133 -0.996703 5 1 0 -1.375047 0.506439 -0.993510 6 1 0 -1.566313 1.878100 0.265516 7 6 0 -0.512647 -1.263939 -0.233871 8 6 0 -1.365500 -0.530167 0.534949 9 1 0 -2.451622 -0.691443 0.487773 10 1 0 -1.035719 0.153810 1.325798 11 6 0 0.887985 -1.045626 -0.239848 12 6 0 1.484173 -0.092975 0.528683 13 1 0 0.967939 0.465748 1.318631 14 1 0 2.567187 0.085890 0.471961 15 1 0 1.485811 -1.636281 -0.952898 16 1 0 -0.909459 -2.008924 -0.942450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4869109 4.3462038 2.6263839 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2831064264 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.184187546429 A.U. after 13 cycles Convg = 0.4824D-08 -V/T = 1.0035 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 -0.001051160 -0.012097584 -0.042833963 2 6 0.001117110 -0.008641497 -0.038201803 3 1 0.000575413 -0.002123539 -0.005349538 4 1 -0.002802160 -0.001152588 -0.045842100 5 1 0.003396486 -0.001855937 -0.041229125 6 1 -0.000219929 -0.001632163 -0.003515740 7 6 -0.012445875 0.018528469 0.026116715 8 6 0.011837140 -0.000286039 0.031900756 9 1 0.000837607 0.000154445 0.000212198 10 1 0.002409384 -0.005409235 0.026233336 11 6 0.013368910 0.020761561 0.030902052 12 6 -0.013782096 -0.000965368 0.034587805 13 1 -0.002515992 -0.005196108 0.026110280 14 1 -0.000588075 0.000083308 -0.000303315 15 1 -0.000432592 -0.000037015 0.000590913 16 1 0.000295828 -0.000130711 0.000621530 ------------------------------------------------------------------- Cartesian Forces: Max 0.045842100 RMS 0.017152597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034377944 RMS 0.010565701 Search for a saddle point. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03625 0.01193 0.01300 0.01997 0.02217 Eigenvalues --- 0.02752 0.02992 0.03458 0.03573 0.04102 Eigenvalues --- 0.04764 0.05007 0.05497 0.07466 0.09424 Eigenvalues --- 0.09715 0.10304 0.10380 0.10541 0.10831 Eigenvalues --- 0.12096 0.12242 0.12717 0.13354 0.15742 Eigenvalues --- 0.17997 0.23375 0.33300 0.35136 0.35414 Eigenvalues --- 0.35518 0.35838 0.36161 0.37021 0.37666 Eigenvalues --- 0.37754 0.38634 0.42580 0.55863 0.80801 Eigenvalues --- 0.83591 0.895191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D6 D1 D13 1 0.52294 0.51820 0.28707 0.25955 -0.25725 D4 D8 D15 A13 D10 1 -0.22355 0.16104 -0.14523 0.12802 -0.12492 RFO step: Lambda0=4.651656805D-03 Lambda=-4.90905211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03349938 RMS(Int)= 0.00070506 Iteration 2 RMS(Cart)= 0.00071628 RMS(Int)= 0.00019255 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00019255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57077 0.01299 0.00000 0.01596 0.01587 2.58663 R2 2.07452 0.00194 0.00000 -0.00026 -0.00026 2.07426 R3 2.08043 0.00644 0.00000 -0.00167 -0.00162 2.07881 R4 3.79984 0.02932 0.00000 -0.01005 -0.01025 3.78959 R5 3.70402 0.02391 0.00000 0.09854 0.09880 3.80281 R6 2.08187 0.00416 0.00000 -0.00093 -0.00089 2.08098 R7 2.07430 0.00161 0.00000 -0.00007 -0.00007 2.07423 R8 3.78234 0.03131 0.00000 -0.00972 -0.00987 3.77247 R9 3.69944 0.02354 0.00000 0.10058 0.10066 3.80010 R10 3.83914 0.03438 0.00000 0.13127 0.13142 3.97056 R11 3.44605 0.01394 0.00000 0.10188 0.10169 3.54774 R12 3.98863 0.02576 0.00000 0.09808 0.09823 4.08686 R13 3.49003 0.01169 0.00000 0.10162 0.10151 3.59154 R14 2.57507 0.00688 0.00000 0.01277 0.01275 2.58782 R15 2.67879 -0.00578 0.00000 -0.01321 -0.01311 2.66568 R16 2.08260 0.00000 0.00000 -0.00172 -0.00172 2.08088 R17 2.07689 0.00083 0.00000 0.00030 0.00030 2.07719 R18 2.07183 0.00162 0.00000 -0.00155 -0.00157 2.07026 R19 2.57282 0.00540 0.00000 0.01213 0.01209 2.58492 R20 2.08274 0.00014 0.00000 -0.00172 -0.00172 2.08102 R21 2.07241 0.00137 0.00000 -0.00150 -0.00158 2.07083 R22 2.07709 0.00060 0.00000 0.00025 0.00025 2.07734 A1 2.12924 0.00248 0.00000 -0.00521 -0.00547 2.12377 A2 2.11178 -0.00984 0.00000 -0.00791 -0.00837 2.10341 A3 2.03471 0.00659 0.00000 0.00783 0.00756 2.04227 A4 2.10938 -0.00779 0.00000 -0.00813 -0.00866 2.10073 A5 2.12698 0.00193 0.00000 -0.00614 -0.00650 2.12047 A6 2.03582 0.00451 0.00000 0.00694 0.00657 2.04239 A7 2.13868 -0.01039 0.00000 -0.01712 -0.01714 2.12153 A8 2.09603 0.00485 0.00000 0.00164 0.00148 2.09750 A9 2.04560 0.00543 0.00000 0.01343 0.01325 2.05885 A10 2.11213 0.00048 0.00000 -0.00499 -0.00534 2.10679 A11 2.15875 -0.00160 0.00000 0.00010 -0.00026 2.15849 A12 2.00399 0.00077 0.00000 -0.00105 -0.00141 2.00258 A13 2.13892 -0.01079 0.00000 -0.01729 -0.01732 2.12160 A14 2.04445 0.00570 0.00000 0.01349 0.01335 2.05780 A15 2.09748 0.00503 0.00000 0.00208 0.00193 2.09941 A16 2.16152 -0.00289 0.00000 0.00030 0.00000 2.16151 A17 2.11321 0.00125 0.00000 -0.00422 -0.00448 2.10873 A18 2.00213 0.00140 0.00000 -0.00073 -0.00099 2.00114 D1 2.97866 -0.00965 0.00000 -0.05363 -0.05356 2.92510 D2 0.00127 -0.00002 0.00000 -0.00004 -0.00007 0.00121 D3 -0.02756 -0.00316 0.00000 -0.00634 -0.00628 -0.03383 D4 -3.00494 0.00647 0.00000 0.04725 0.04722 -2.95773 D5 3.09497 -0.00040 0.00000 -0.01931 -0.01924 3.07573 D6 -0.19221 -0.00341 0.00000 -0.07109 -0.07090 -0.26312 D7 0.03725 0.00092 0.00000 0.00971 0.00959 0.04684 D8 3.03325 -0.00209 0.00000 -0.04208 -0.04208 2.99118 D9 0.00783 0.00082 0.00000 0.00210 0.00203 0.00986 D10 -3.06036 0.00134 0.00000 0.02883 0.02879 -3.03157 D11 3.06784 -0.00047 0.00000 -0.02661 -0.02668 3.04116 D12 -0.00035 0.00005 0.00000 0.00012 0.00008 -0.00027 D13 0.17518 0.00274 0.00000 0.06629 0.06599 0.24117 D14 -3.09352 0.00044 0.00000 0.01976 0.01971 -3.07381 D15 -3.04197 0.00220 0.00000 0.03920 0.03904 -3.00293 D16 -0.02749 -0.00009 0.00000 -0.00733 -0.00724 -0.03473 Item Value Threshold Converged? Maximum Force 0.034378 0.000450 NO RMS Force 0.010566 0.000300 NO Maximum Displacement 0.104689 0.001800 NO RMS Displacement 0.033412 0.001200 NO Predicted change in Energy=-1.518575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770918 -1.031699 -1.521995 2 6 0 0.597779 -1.047129 -1.518619 3 1 0 -1.357593 -1.953368 -1.627724 4 1 0 -1.318653 -0.080150 -1.590373 5 1 0 1.165270 -0.108490 -1.616445 6 1 0 1.160936 -1.983502 -1.622843 7 6 0 0.592435 0.717137 0.298591 8 6 0 1.309356 -0.448521 0.247890 9 1 0 2.407122 -0.430524 0.194716 10 1 0 0.875530 -1.437042 0.434493 11 6 0 -0.818142 0.717279 0.288017 12 6 0 -1.533812 -0.447375 0.238130 13 1 0 -1.101614 -1.437628 0.421059 14 1 0 -2.630647 -0.431824 0.166508 15 1 0 -1.332931 1.688663 0.223905 16 1 0 1.109310 1.687796 0.241983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368788 0.000000 3 H 1.097652 2.157927 0.000000 4 H 1.100061 2.147768 1.873996 0.000000 5 H 2.147105 1.101208 3.125467 2.484222 0.000000 6 H 2.155959 1.097636 2.518714 3.126047 1.875028 7 C 2.869092 2.532768 3.826865 2.802875 2.162675 8 C 2.792871 1.996303 3.590976 3.228210 1.900559 9 H 3.661754 2.566991 4.451226 4.146168 2.219506 10 H 2.589003 2.010926 3.083207 3.279585 2.460761 11 C 2.517399 2.895151 3.330680 2.101132 2.871027 12 C 2.005363 2.826579 2.404263 1.877385 3.292315 13 H 2.012361 2.608213 2.128151 2.436332 3.325176 14 H 2.582535 3.693371 2.674890 2.220729 4.206240 15 H 3.280913 3.774730 4.085771 2.533872 3.585757 16 H 3.747336 3.292598 4.779068 3.518263 2.585253 6 7 8 9 10 6 H 0.000000 7 C 3.362819 0.000000 8 C 2.424425 1.369417 0.000000 9 H 2.695967 2.149652 1.099200 0.000000 10 H 2.147721 2.176947 1.095536 1.848336 0.000000 11 C 3.855172 1.410616 2.426302 3.424687 2.744280 12 C 3.617260 2.425009 2.843185 3.941209 2.612073 13 H 3.097523 2.743686 2.611723 3.657419 1.977189 14 H 4.470524 3.424298 3.940879 5.037848 3.657261 15 H 4.807769 2.157886 3.398501 4.298813 3.832972 16 H 4.118091 1.101156 2.145671 2.484719 3.139478 11 12 13 14 15 11 C 0.000000 12 C 1.367878 0.000000 13 H 2.177539 1.095837 0.000000 14 H 2.149506 1.099281 1.847804 0.000000 15 H 1.101229 2.145510 3.141030 2.486730 0.000000 16 H 2.158494 3.397803 3.832562 4.299508 2.442308 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 0.482366 1.414000 -0.316356 2 6 0 -0.875102 1.238629 -0.306030 3 1 0 0.964028 2.218923 0.253680 4 1 0 1.111631 0.861045 -1.029379 5 1 0 -1.354925 0.565333 -1.033425 6 1 0 -1.534131 1.898379 0.272946 7 6 0 -0.529640 -1.269607 -0.240291 8 6 0 -1.358454 -0.505219 0.536936 9 1 0 -2.449419 -0.628661 0.484029 10 1 0 -1.007739 0.123917 1.362397 11 6 0 0.867170 -1.072791 -0.244985 12 6 0 1.458119 -0.117129 0.535132 13 1 0 0.950161 0.399381 1.357357 14 1 0 2.539892 0.068913 0.475357 15 1 0 1.466118 -1.647179 -0.968895 16 1 0 -0.952371 -1.987345 -0.960496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4380708 4.3708062 2.6341075 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1152220963 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.168669964538 A.U. after 14 cycles Convg = 0.5143D-08 -V/T = 1.0032 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 -0.004367924 -0.006191115 -0.029379987 2 6 0.004663967 -0.003336853 -0.027109133 3 1 0.000444348 -0.001354342 -0.004030244 4 1 -0.002549995 -0.001258743 -0.041585969 5 1 0.002735184 -0.002157508 -0.037630613 6 1 -0.000096393 -0.001094383 -0.002939104 7 6 -0.012790626 0.015763572 0.021768196 8 6 0.009655369 -0.004248143 0.021440397 9 1 0.000695908 0.000187764 0.000225704 10 1 0.002291611 -0.004640018 0.024134782 11 6 0.013836433 0.017718194 0.025850476 12 6 -0.011310208 -0.005152695 0.022983648 13 1 -0.002497835 -0.004417047 0.024184367 14 1 -0.000579793 0.000201019 0.000173025 15 1 -0.000478190 0.000007060 0.000942039 16 1 0.000348144 -0.000026762 0.000972418 ------------------------------------------------------------------- Cartesian Forces: Max 0.041585969 RMS 0.014007812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026717034 RMS 0.008110718 Search for a saddle point. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.05063 0.01193 0.01296 0.01971 0.02215 Eigenvalues --- 0.02741 0.03102 0.03504 0.03667 0.04097 Eigenvalues --- 0.04761 0.05023 0.05520 0.07498 0.09327 Eigenvalues --- 0.09653 0.10294 0.10374 0.10540 0.10786 Eigenvalues --- 0.12061 0.12216 0.12639 0.13319 0.15788 Eigenvalues --- 0.17996 0.23265 0.33334 0.35110 0.35394 Eigenvalues --- 0.35508 0.35836 0.36154 0.37023 0.37604 Eigenvalues --- 0.37697 0.38633 0.42527 0.55953 0.80651 Eigenvalues --- 0.83520 0.894501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D13 D1 1 0.49681 0.48711 0.29270 -0.26833 0.26310 D4 D8 D15 R10 D10 1 -0.23106 0.17757 -0.16337 -0.14438 -0.11541 RFO step: Lambda0=4.642969900D-04 Lambda=-3.78375536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.03102590 RMS(Int)= 0.00015768 Iteration 2 RMS(Cart)= 0.00019683 RMS(Int)= 0.00003559 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58663 0.01204 0.00000 -0.00051 -0.00054 2.58609 R2 2.07426 0.00129 0.00000 -0.00062 -0.00062 2.07364 R3 2.07881 0.00418 0.00000 -0.00241 -0.00239 2.07643 R4 3.78959 0.01792 0.00000 0.10230 0.10222 3.89181 R5 3.80281 0.02025 0.00000 0.10698 0.10710 3.90991 R6 2.08098 0.00239 0.00000 -0.00394 -0.00393 2.07705 R7 2.07423 0.00116 0.00000 0.00007 0.00007 2.07430 R8 3.77247 0.01833 0.00000 0.09160 0.09156 3.86403 R9 3.80010 0.01988 0.00000 0.10356 0.10355 3.90365 R10 3.97056 0.02672 0.00000 0.10139 0.10144 4.07201 R11 3.54774 0.01567 0.00000 0.11662 0.11655 3.66429 R12 4.08686 0.02119 0.00000 0.10407 0.10411 4.19098 R13 3.59154 0.01423 0.00000 0.11154 0.11152 3.70305 R14 2.58782 0.00797 0.00000 -0.00055 -0.00055 2.58727 R15 2.66568 -0.00454 0.00000 0.00287 0.00290 2.66858 R16 2.08088 0.00009 0.00000 0.00183 0.00183 2.08271 R17 2.07719 0.00069 0.00000 -0.00107 -0.00107 2.07612 R18 2.07026 0.00171 0.00000 0.00240 0.00240 2.07267 R19 2.58492 0.00773 0.00000 0.00113 0.00112 2.58603 R20 2.08102 0.00017 0.00000 0.00193 0.00193 2.08295 R21 2.07083 0.00140 0.00000 0.00138 0.00135 2.07218 R22 2.07734 0.00057 0.00000 -0.00121 -0.00121 2.07613 A1 2.12377 0.00111 0.00000 0.00024 0.00027 2.12403 A2 2.10341 -0.00596 0.00000 0.00093 0.00088 2.10429 A3 2.04227 0.00391 0.00000 -0.00141 -0.00138 2.04089 A4 2.10073 -0.00481 0.00000 0.00251 0.00248 2.10320 A5 2.12047 0.00086 0.00000 0.00202 0.00203 2.12251 A6 2.04239 0.00262 0.00000 -0.00339 -0.00338 2.03901 A7 2.12153 -0.00412 0.00000 0.01589 0.01591 2.13744 A8 2.09750 0.00179 0.00000 -0.00601 -0.00604 2.09147 A9 2.05885 0.00220 0.00000 -0.00899 -0.00902 2.04983 A10 2.10679 0.00010 0.00000 0.00261 0.00260 2.10939 A11 2.15849 -0.00126 0.00000 -0.00890 -0.00891 2.14958 A12 2.00258 0.00048 0.00000 0.00538 0.00538 2.00795 A13 2.12160 -0.00424 0.00000 0.01797 0.01799 2.13959 A14 2.05780 0.00238 0.00000 -0.00883 -0.00884 2.04896 A15 2.09941 0.00177 0.00000 -0.00861 -0.00863 2.09078 A16 2.16151 -0.00189 0.00000 -0.00840 -0.00844 2.15307 A17 2.10873 0.00046 0.00000 0.00079 0.00077 2.10950 A18 2.00114 0.00087 0.00000 0.00569 0.00567 2.00681 D1 2.92510 -0.00720 0.00000 0.00385 0.00386 2.92896 D2 0.00121 -0.00019 0.00000 -0.00198 -0.00199 -0.00079 D3 -0.03383 -0.00140 0.00000 0.00552 0.00555 -0.02828 D4 -2.95773 0.00561 0.00000 -0.00031 -0.00030 -2.95803 D5 3.07573 -0.00031 0.00000 0.00221 0.00223 3.07796 D6 -0.26312 -0.00451 0.00000 -0.00296 -0.00294 -0.26606 D7 0.04684 0.00085 0.00000 -0.00664 -0.00666 0.04018 D8 2.99118 -0.00336 0.00000 -0.01180 -0.01183 2.97935 D9 0.00986 0.00023 0.00000 -0.00329 -0.00333 0.00654 D10 -3.03157 0.00112 0.00000 -0.00877 -0.00883 -3.04040 D11 3.04116 -0.00092 0.00000 0.00551 0.00549 3.04666 D12 -0.00027 -0.00003 0.00000 0.00002 0.00000 -0.00028 D13 0.24117 0.00421 0.00000 0.00911 0.00901 0.25018 D14 -3.07381 0.00020 0.00000 -0.00436 -0.00436 -3.07817 D15 -3.00293 0.00332 0.00000 0.01476 0.01467 -2.98826 D16 -0.03473 -0.00069 0.00000 0.00129 0.00130 -0.03343 Item Value Threshold Converged? Maximum Force 0.026717 0.000450 NO RMS Force 0.008111 0.000300 NO Maximum Displacement 0.090419 0.001800 NO RMS Displacement 0.031064 0.001200 NO Predicted change in Energy=-1.419583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765904 -1.038190 -1.549954 2 6 0 0.602514 -1.053253 -1.550500 3 1 0 -1.352717 -1.961436 -1.635886 4 1 0 -1.314322 -0.089987 -1.636589 5 1 0 1.170708 -0.119290 -1.664293 6 1 0 1.167538 -1.990418 -1.636267 7 6 0 0.591577 0.710779 0.309052 8 6 0 1.326429 -0.443468 0.261994 9 1 0 2.423318 -0.411404 0.208995 10 1 0 0.899776 -1.434734 0.457813 11 6 0 -0.820556 0.711211 0.301836 12 6 0 -1.557753 -0.440764 0.254879 13 1 0 -1.136193 -1.434707 0.446684 14 1 0 -2.653974 -0.406187 0.190747 15 1 0 -1.327161 1.688392 0.243308 16 1 0 1.100147 1.687079 0.255472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368501 0.000000 3 H 1.097323 2.157548 0.000000 4 H 1.098799 2.146987 1.871843 0.000000 5 H 2.146606 1.099127 3.124417 2.485357 0.000000 6 H 2.156939 1.097673 2.520422 3.125903 1.871340 7 C 2.890944 2.563175 3.834554 2.838873 2.217769 8 C 2.831027 2.044756 3.617182 3.271565 1.959572 9 H 3.695659 2.612110 4.479356 4.180842 2.272348 10 H 2.638724 2.065723 3.120050 3.331231 2.511400 11 C 2.548043 2.927390 3.343801 2.154813 2.918995 12 C 2.059457 2.881195 2.435051 1.939060 3.351278 13 H 2.069035 2.675323 2.159033 2.485967 3.392394 14 H 2.644670 3.749046 2.729223 2.287752 4.260478 15 H 3.311352 3.802369 4.105274 2.587820 3.625742 16 H 3.764147 3.319427 4.785963 3.545070 2.636939 6 7 8 9 10 6 H 0.000000 7 C 3.378233 0.000000 8 C 2.453914 1.369127 0.000000 9 H 2.734092 2.150484 1.098636 0.000000 10 H 2.183037 2.172635 1.096808 1.852106 0.000000 11 C 3.873959 1.412152 2.438118 3.433890 2.754805 12 C 3.661293 2.438976 2.884192 3.981443 2.658685 13 H 3.155103 2.758123 2.661048 3.711302 2.035999 14 H 4.522358 3.434416 3.981216 5.077328 3.709228 15 H 4.825968 2.154439 3.403927 4.298420 3.841767 16 H 4.136085 1.102123 2.142540 2.481244 3.134774 11 12 13 14 15 11 C 0.000000 12 C 1.368470 0.000000 13 H 2.173838 1.096551 0.000000 14 H 2.149963 1.098640 1.851220 0.000000 15 H 1.102251 2.141638 3.135535 2.480012 0.000000 16 H 2.154894 3.404724 3.844909 4.298765 2.427338 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 0.344372 1.478185 -0.306162 2 6 0 -0.992676 1.186656 -0.295775 3 1 0 0.760320 2.298434 0.292416 4 1 0 1.012293 1.011682 -1.043464 5 1 0 -1.420282 0.502191 -1.041927 6 1 0 -1.702254 1.761930 0.312866 7 6 0 -0.416046 -1.310427 -0.251720 8 6 0 -1.318744 -0.651264 0.538944 9 1 0 -2.391942 -0.878525 0.478949 10 1 0 -1.025123 -0.015986 1.383454 11 6 0 0.960151 -0.993845 -0.257104 12 6 0 1.493525 -0.011217 0.531987 13 1 0 0.958829 0.441363 1.375607 14 1 0 2.557924 0.251878 0.462368 15 1 0 1.596203 -1.508943 -0.995392 16 1 0 -0.769460 -2.052557 -0.985897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3655433 4.2604944 2.5757863 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3448228195 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.153678307156 A.U. after 14 cycles Convg = 0.9819D-08 -V/T = 1.0029 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 0.008074765 -0.007564291 -0.031881583 2 6 -0.008064394 -0.005460956 -0.029188787 3 1 0.000257939 -0.000999954 -0.002405819 4 1 -0.002226304 -0.001496301 -0.033700579 5 1 0.002606741 -0.001597461 -0.030376504 6 1 -0.000200108 -0.000678322 -0.001509217 7 6 -0.002718629 0.007419880 0.018108488 8 6 0.004754912 0.004074070 0.026298490 9 1 0.000228716 0.000049501 -0.000591515 10 1 0.002076975 -0.003126140 0.018280268 11 6 0.002801103 0.008390263 0.021233189 12 6 -0.005461364 0.004411099 0.027900393 13 1 -0.002060155 -0.003119543 0.018098199 14 1 -0.000034222 -0.000041736 -0.001116308 15 1 -0.000250581 -0.000087166 0.000409140 16 1 0.000214607 -0.000172946 0.000442142 ------------------------------------------------------------------- Cartesian Forces: Max 0.033700579 RMS 0.012366166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023760985 RMS 0.007222121 Search for a saddle point. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.05875 0.01192 0.01299 0.02022 0.02215 Eigenvalues --- 0.02752 0.02847 0.03150 0.03559 0.04090 Eigenvalues --- 0.04903 0.05011 0.05513 0.07459 0.09371 Eigenvalues --- 0.09661 0.10316 0.10378 0.10516 0.10787 Eigenvalues --- 0.12069 0.12228 0.12674 0.13303 0.15698 Eigenvalues --- 0.17996 0.23272 0.33247 0.35112 0.35398 Eigenvalues --- 0.35504 0.35835 0.36155 0.37009 0.37608 Eigenvalues --- 0.37696 0.38620 0.42498 0.55678 0.80671 Eigenvalues --- 0.83526 0.892441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.55498 0.54444 0.25335 0.24629 -0.22980 D4 D8 D15 A13 A7 1 -0.21414 0.15091 -0.13846 0.11174 0.11065 RFO step: Lambda0=6.430222485D-03 Lambda=-3.17210958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.03995169 RMS(Int)= 0.00095339 Iteration 2 RMS(Cart)= 0.00099624 RMS(Int)= 0.00021144 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00021143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58609 0.00069 0.00000 0.01279 0.01274 2.59883 R2 2.07364 0.00089 0.00000 0.00046 0.00046 2.07409 R3 2.07643 0.00365 0.00000 -0.00045 -0.00040 2.07603 R4 3.89181 0.02011 0.00000 -0.04349 -0.04364 3.84817 R5 3.90991 0.01680 0.00000 0.08654 0.08682 3.99673 R6 2.07705 0.00265 0.00000 0.00129 0.00130 2.07835 R7 2.07430 0.00059 0.00000 -0.00002 -0.00002 2.07428 R8 3.86403 0.02212 0.00000 -0.03368 -0.03375 3.83028 R9 3.90365 0.01660 0.00000 0.09089 0.09082 3.99447 R10 4.07201 0.02376 0.00000 0.13058 0.13068 4.20269 R11 3.66429 0.01204 0.00000 0.09570 0.09552 3.75981 R12 4.19098 0.01799 0.00000 0.08964 0.08973 4.28070 R13 3.70305 0.01052 0.00000 0.09582 0.09581 3.79886 R14 2.58727 -0.00140 0.00000 0.01033 0.01034 2.59761 R15 2.66858 -0.00180 0.00000 -0.01201 -0.01195 2.65663 R16 2.08271 -0.00008 0.00000 -0.00251 -0.00251 2.08020 R17 2.07612 0.00026 0.00000 0.00083 0.00083 2.07695 R18 2.07267 0.00056 0.00000 -0.00223 -0.00220 2.07046 R19 2.58603 -0.00319 0.00000 0.00884 0.00880 2.59483 R20 2.08295 0.00002 0.00000 -0.00266 -0.00266 2.08029 R21 2.07218 0.00060 0.00000 -0.00169 -0.00178 2.07040 R22 2.07613 0.00010 0.00000 0.00093 0.00093 2.07706 A1 2.12403 0.00145 0.00000 -0.00510 -0.00543 2.11860 A2 2.10429 -0.00520 0.00000 -0.00775 -0.00824 2.09605 A3 2.04089 0.00330 0.00000 0.00498 0.00464 2.04553 A4 2.10320 -0.00415 0.00000 -0.00948 -0.01003 2.09317 A5 2.12251 0.00098 0.00000 -0.00715 -0.00764 2.11487 A6 2.03901 0.00226 0.00000 0.00616 0.00565 2.04466 A7 2.13744 -0.00727 0.00000 -0.02483 -0.02497 2.11248 A8 2.09147 0.00334 0.00000 0.00468 0.00445 2.09592 A9 2.04983 0.00380 0.00000 0.01681 0.01654 2.06637 A10 2.10939 0.00028 0.00000 -0.00617 -0.00652 2.10287 A11 2.14958 -0.00087 0.00000 0.00289 0.00254 2.15212 A12 2.00795 0.00037 0.00000 -0.00499 -0.00535 2.00261 A13 2.13959 -0.00770 0.00000 -0.02698 -0.02713 2.11245 A14 2.04896 0.00400 0.00000 0.01694 0.01675 2.06571 A15 2.09078 0.00363 0.00000 0.00718 0.00697 2.09775 A16 2.15307 -0.00171 0.00000 0.00311 0.00289 2.15596 A17 2.10950 0.00085 0.00000 -0.00442 -0.00464 2.10486 A18 2.00681 0.00076 0.00000 -0.00496 -0.00518 2.00163 D1 2.92896 -0.00472 0.00000 -0.05772 -0.05760 2.87136 D2 -0.00079 0.00016 0.00000 0.00084 0.00079 0.00000 D3 -0.02828 -0.00210 0.00000 -0.00685 -0.00673 -0.03502 D4 -2.95803 0.00278 0.00000 0.05171 0.05165 -2.90637 D5 3.07796 -0.00109 0.00000 -0.02727 -0.02720 3.05076 D6 -0.26606 -0.00237 0.00000 -0.07879 -0.07871 -0.34477 D7 0.04018 0.00012 0.00000 0.01046 0.01031 0.05050 D8 2.97935 -0.00117 0.00000 -0.04106 -0.04119 2.93816 D9 0.00654 0.00056 0.00000 0.00372 0.00359 0.01013 D10 -3.04040 0.00124 0.00000 0.03803 0.03797 -3.00243 D11 3.04666 -0.00062 0.00000 -0.03377 -0.03393 3.01273 D12 -0.00028 0.00006 0.00000 0.00054 0.00045 0.00017 D13 0.25018 0.00182 0.00000 0.07202 0.07171 0.32189 D14 -3.07817 0.00128 0.00000 0.02943 0.02939 -3.04878 D15 -2.98826 0.00113 0.00000 0.03737 0.03717 -2.95109 D16 -0.03343 0.00059 0.00000 -0.00523 -0.00515 -0.03858 Item Value Threshold Converged? Maximum Force 0.023761 0.000450 NO RMS Force 0.007222 0.000300 NO Maximum Displacement 0.108901 0.001800 NO RMS Displacement 0.039987 0.001200 NO Predicted change in Energy=-9.057309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779083 -1.028617 -1.553018 2 6 0 0.596097 -1.036362 -1.542805 3 1 0 -1.355289 -1.958252 -1.644725 4 1 0 -1.323630 -0.084573 -1.691370 5 1 0 1.151347 -0.101184 -1.706315 6 1 0 1.159631 -1.974621 -1.626256 7 6 0 0.593290 0.720288 0.329642 8 6 0 1.301449 -0.456173 0.266663 9 1 0 2.397847 -0.443651 0.191018 10 1 0 0.870095 -1.432120 0.515441 11 6 0 -0.812482 0.721638 0.317305 12 6 0 -1.521006 -0.452859 0.253866 13 1 0 -1.093680 -1.431389 0.499283 14 1 0 -2.615800 -0.441304 0.156978 15 1 0 -1.333702 1.687766 0.234936 16 1 0 1.118343 1.685037 0.256651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375240 0.000000 3 H 1.097564 2.160596 0.000000 4 H 1.098586 2.147865 1.874527 0.000000 5 H 2.147135 1.099816 3.120211 2.475078 0.000000 6 H 2.158449 1.097664 2.515042 3.121395 1.875165 7 C 2.913157 2.567466 3.856120 2.899461 2.265251 8 C 2.822684 2.026898 3.601098 3.295910 2.010271 9 H 3.671067 2.569777 4.444098 4.185895 2.295848 10 H 2.676028 2.113782 3.145706 3.390918 2.605128 11 C 2.561760 2.921415 3.365414 2.223966 2.937464 12 C 2.036363 2.837362 2.428646 1.989607 3.332784 13 H 2.114979 2.679835 2.223239 2.581811 3.416760 14 H 2.577315 3.682341 2.671358 2.283277 4.216508 15 H 3.298957 3.782242 4.102078 2.617622 3.625502 16 H 3.773466 3.304057 4.796628 3.590201 2.654225 6 7 8 9 10 6 H 0.000000 7 C 3.377693 0.000000 8 C 2.430831 1.374596 0.000000 9 H 2.679465 2.151835 1.099076 0.000000 10 H 2.228229 2.178073 1.095641 1.848337 0.000000 11 C 3.864773 1.405827 2.420436 3.417610 2.740255 12 C 3.610600 2.419145 2.822486 3.919368 2.597063 13 H 3.144905 2.739409 2.596499 3.641623 1.963842 14 H 4.448018 3.417217 3.918813 5.013764 3.641658 15 H 4.805603 2.158305 3.397279 4.297595 3.830025 16 H 4.115840 1.100795 2.149048 2.484502 3.137717 11 12 13 14 15 11 C 0.000000 12 C 1.373125 0.000000 13 H 2.178925 1.095608 0.000000 14 H 2.151766 1.099134 1.847779 0.000000 15 H 1.100844 2.148887 3.139525 2.486523 0.000000 16 H 2.158680 3.396582 3.829364 4.298266 2.452142 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 0.475424 1.450943 -0.303654 2 6 0 -0.885526 1.253313 -0.297051 3 1 0 0.941769 2.237559 0.303307 4 1 0 1.097053 0.977674 -1.075978 5 1 0 -1.355892 0.647553 -1.085342 6 1 0 -1.547372 1.877801 0.316823 7 6 0 -0.517613 -1.287352 -0.257820 8 6 0 -1.344893 -0.534200 0.540858 9 1 0 -2.436352 -0.644977 0.474431 10 1 0 -0.992859 0.021268 1.417189 11 6 0 0.872753 -1.079460 -0.261169 12 6 0 1.447881 -0.125740 0.542025 13 1 0 0.949385 0.311710 1.414089 14 1 0 2.523088 0.091074 0.471187 15 1 0 1.479104 -1.611090 -1.010546 16 1 0 -0.946088 -1.973593 -1.004299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084438 4.2561167 2.6068710 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4426342317 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.144160473272 A.U. after 14 cycles Convg = 0.9193D-08 -V/T = 1.0027 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 -0.001152685 -0.001888318 -0.017232370 2 6 0.001744903 -0.000355830 -0.017443129 3 1 0.000182255 -0.000517225 -0.002043364 4 1 -0.002036898 -0.001441443 -0.031049759 5 1 0.002052109 -0.002204947 -0.028035555 6 1 0.000083941 -0.000479932 -0.001805692 7 6 -0.007912550 0.009103420 0.014602618 8 6 0.006323412 -0.003145848 0.013877339 9 1 0.000379664 0.000167371 -0.000066652 10 1 0.001980935 -0.003033682 0.017431711 11 6 0.008738850 0.010258151 0.017401471 12 6 -0.007791715 -0.003987404 0.014133984 13 1 -0.002108716 -0.002888753 0.017642990 14 1 -0.000380686 0.000250193 0.000247460 15 1 -0.000395400 0.000074754 0.001162104 16 1 0.000292580 0.000089495 0.001176844 ------------------------------------------------------------------- Cartesian Forces: Max 0.031049759 RMS 0.009562404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016911748 RMS 0.005345256 Search for a saddle point. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07178 0.01193 0.01299 0.01895 0.02209 Eigenvalues --- 0.02696 0.02898 0.03112 0.03572 0.04082 Eigenvalues --- 0.04832 0.05011 0.05499 0.07476 0.09221 Eigenvalues --- 0.09570 0.10306 0.10373 0.10502 0.10728 Eigenvalues --- 0.12018 0.12186 0.12545 0.13245 0.15733 Eigenvalues --- 0.17993 0.23142 0.33290 0.35065 0.35360 Eigenvalues --- 0.35495 0.35832 0.36146 0.37013 0.37511 Eigenvalues --- 0.37619 0.38617 0.42474 0.55785 0.80538 Eigenvalues --- 0.83447 0.891651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.53429 0.50920 0.27640 0.25914 -0.25840 D4 D8 D15 R1 R15 1 -0.23334 0.17795 -0.16638 -0.11729 0.10917 RFO step: Lambda0=2.501294119D-05 Lambda=-2.69431734D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.03193773 RMS(Int)= 0.00030087 Iteration 2 RMS(Cart)= 0.00032522 RMS(Int)= 0.00007858 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59883 0.00602 0.00000 0.00088 0.00081 2.59964 R2 2.07409 0.00051 0.00000 -0.00026 -0.00026 2.07384 R3 2.07603 0.00187 0.00000 -0.00220 -0.00216 2.07387 R4 3.84817 0.00966 0.00000 0.07285 0.07271 3.92088 R5 3.99673 0.01351 0.00000 0.10403 0.10424 4.10097 R6 2.07835 0.00074 0.00000 -0.00429 -0.00426 2.07409 R7 2.07428 0.00059 0.00000 0.00079 0.00079 2.07507 R8 3.83028 0.00892 0.00000 0.05615 0.05605 3.88633 R9 3.99447 0.01344 0.00000 0.10040 0.10044 4.09491 R10 4.20269 0.01691 0.00000 0.11184 0.11195 4.31464 R11 3.75981 0.01384 0.00000 0.12370 0.12355 3.88336 R12 4.28070 0.01490 0.00000 0.11964 0.11974 4.40045 R13 3.79886 0.01292 0.00000 0.11434 0.11427 3.91313 R14 2.59761 0.00482 0.00000 0.00055 0.00054 2.59815 R15 2.65663 -0.00108 0.00000 0.00118 0.00124 2.65787 R16 2.08020 0.00014 0.00000 0.00181 0.00181 2.08201 R17 2.07695 0.00039 0.00000 -0.00076 -0.00076 2.07620 R18 2.07046 0.00136 0.00000 0.00266 0.00265 2.07311 R19 2.59483 0.00550 0.00000 0.00222 0.00219 2.59703 R20 2.08029 0.00017 0.00000 0.00200 0.00200 2.08229 R21 2.07040 0.00126 0.00000 0.00205 0.00198 2.07238 R22 2.07706 0.00036 0.00000 -0.00135 -0.00135 2.07571 A1 2.11860 0.00013 0.00000 -0.00249 -0.00249 2.11611 A2 2.09605 -0.00213 0.00000 -0.00033 -0.00048 2.09557 A3 2.04553 0.00123 0.00000 -0.00101 -0.00102 2.04451 A4 2.09317 -0.00175 0.00000 0.00306 0.00298 2.09615 A5 2.11487 0.00019 0.00000 -0.00078 -0.00076 2.11410 A6 2.04466 0.00078 0.00000 -0.00481 -0.00479 2.03987 A7 2.11248 0.00124 0.00000 0.01522 0.01528 2.12776 A8 2.09592 -0.00069 0.00000 -0.00573 -0.00577 2.09015 A9 2.06637 -0.00061 0.00000 -0.00848 -0.00852 2.05784 A10 2.10287 -0.00016 0.00000 0.00072 0.00065 2.10352 A11 2.15212 -0.00076 0.00000 -0.00962 -0.00968 2.14244 A12 2.00261 0.00018 0.00000 0.00441 0.00434 2.00695 A13 2.11245 0.00136 0.00000 0.01777 0.01782 2.13028 A14 2.06571 -0.00055 0.00000 -0.00824 -0.00825 2.05745 A15 2.09775 -0.00088 0.00000 -0.00907 -0.00911 2.08865 A16 2.15596 -0.00105 0.00000 -0.01168 -0.01181 2.14415 A17 2.10486 -0.00011 0.00000 -0.00019 -0.00031 2.10455 A18 2.00163 0.00041 0.00000 0.00625 0.00613 2.00776 D1 2.87136 -0.00354 0.00000 -0.01374 -0.01372 2.85764 D2 0.00000 -0.00022 0.00000 -0.00199 -0.00200 -0.00200 D3 -0.03502 0.00019 0.00000 0.00565 0.00569 -0.02933 D4 -2.90637 0.00351 0.00000 0.01739 0.01741 -2.88896 D5 3.05076 -0.00031 0.00000 -0.00204 -0.00201 3.04875 D6 -0.34477 -0.00390 0.00000 -0.02326 -0.02319 -0.36795 D7 0.05050 0.00027 0.00000 -0.00983 -0.00988 0.04062 D8 2.93816 -0.00332 0.00000 -0.03106 -0.03106 2.90710 D9 0.01013 -0.00022 0.00000 -0.00454 -0.00460 0.00553 D10 -3.00243 0.00055 0.00000 -0.00795 -0.00805 -3.01048 D11 3.01273 -0.00080 0.00000 0.00330 0.00330 3.01603 D12 0.00017 -0.00003 0.00000 -0.00010 -0.00014 0.00003 D13 0.32189 0.00413 0.00000 0.02990 0.02970 0.35159 D14 -3.04878 0.00009 0.00000 0.00010 0.00010 -3.04868 D15 -2.95109 0.00338 0.00000 0.03348 0.03332 -2.91778 D16 -0.03858 -0.00066 0.00000 0.00368 0.00372 -0.03486 Item Value Threshold Converged? Maximum Force 0.016912 0.000450 NO RMS Force 0.005345 0.000300 NO Maximum Displacement 0.108808 0.001800 NO RMS Displacement 0.032027 0.001200 NO Predicted change in Energy=-1.022553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772654 -1.028493 -1.571815 2 6 0 0.602980 -1.037060 -1.566581 3 1 0 -1.347427 -1.960738 -1.641831 4 1 0 -1.316003 -0.091050 -1.746044 5 1 0 1.159953 -0.112136 -1.763894 6 1 0 1.165050 -1.978213 -1.630520 7 6 0 0.590842 0.710963 0.338742 8 6 0 1.316542 -0.454904 0.272265 9 1 0 2.411893 -0.426539 0.191705 10 1 0 0.896940 -1.431488 0.543779 11 6 0 -0.815623 0.712684 0.331614 12 6 0 -1.546112 -0.449435 0.264326 13 1 0 -1.131336 -1.429069 0.530656 14 1 0 -2.640222 -0.417253 0.172601 15 1 0 -1.329408 1.684834 0.259944 16 1 0 1.108012 1.681520 0.272346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375670 0.000000 3 H 1.097428 2.159383 0.000000 4 H 1.097443 2.147007 1.872853 0.000000 5 H 2.147458 1.097559 3.117561 2.476111 0.000000 6 H 2.158729 1.098080 2.512564 3.119352 1.870845 7 C 2.921481 2.585727 3.849356 2.936940 2.328616 8 C 2.845061 2.056558 3.609436 3.337102 2.070737 9 H 3.689673 2.595471 4.455121 4.214811 2.343196 10 H 2.725011 2.166935 3.177134 3.455022 2.671183 11 C 2.580036 2.945706 3.365188 2.283207 2.995728 12 C 2.074840 2.883769 2.440686 2.054988 3.398564 13 H 2.170138 2.749532 2.247013 2.647217 3.499897 14 H 2.627624 3.731926 2.710318 2.353966 4.276030 15 H 3.320761 3.805131 4.111845 2.679166 3.677219 16 H 3.779153 3.320751 4.791586 3.618253 2.714069 6 7 8 9 10 6 H 0.000000 7 C 3.382214 0.000000 8 C 2.442132 1.374884 0.000000 9 H 2.698668 2.152151 1.098676 0.000000 10 H 2.257956 2.173898 1.097042 1.851746 0.000000 11 C 3.874786 1.406484 2.431648 3.425531 2.752338 12 C 3.643900 2.432824 2.862670 3.958737 2.647834 13 H 3.200879 2.753628 2.647238 3.697895 2.028320 14 H 4.490872 3.426404 3.958197 5.052159 3.698372 15 H 4.818100 2.154529 3.402893 4.296497 3.840398 16 H 4.125263 1.101750 2.146577 2.480024 3.131940 11 12 13 14 15 11 C 0.000000 12 C 1.374286 0.000000 13 H 2.174029 1.096656 0.000000 14 H 2.152023 1.098419 1.851678 0.000000 15 H 1.101902 2.145247 3.131918 2.478836 0.000000 16 H 2.154652 3.403734 3.841506 4.296982 2.437454 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 0.190494 1.527706 -0.293959 2 6 0 -1.113436 1.089333 -0.285946 3 1 0 0.514440 2.362028 0.341111 4 1 0 0.870014 1.217251 -1.097857 5 1 0 -1.484489 0.450805 -1.097880 6 1 0 -1.867069 1.561342 0.358279 7 6 0 -0.274428 -1.356408 -0.265901 8 6 0 -1.232911 -0.789944 0.540780 9 1 0 -2.283225 -1.102963 0.463656 10 1 0 -0.986012 -0.213484 1.440911 11 6 0 1.056770 -0.902435 -0.270156 12 6 0 1.478511 0.128229 0.535158 13 1 0 0.933044 0.443208 1.432882 14 1 0 2.500721 0.521230 0.450531 15 1 0 1.739812 -1.315873 -1.029570 16 1 0 -0.567230 -2.102435 -1.021919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3458864 4.1829940 2.5623557 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8296733288 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.133953798423 A.U. after 15 cycles Convg = 0.4152D-08 -V/T = 1.0025 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 0.005256744 -0.002921429 -0.018111118 2 6 -0.005304294 -0.002219393 -0.016783232 3 1 -0.000052467 -0.000320563 -0.001064999 4 1 -0.001906712 -0.001279291 -0.024404027 5 1 0.002075419 -0.001072637 -0.022149576 6 1 -0.000059262 -0.000176588 -0.000808604 7 6 -0.002496986 0.004390369 0.012217741 8 6 0.001636077 0.001312688 0.015917860 9 1 0.000055425 -0.000030920 -0.000728687 10 1 0.001626999 -0.001930172 0.012651944 11 6 0.002123614 0.004714529 0.013988518 12 6 -0.001325721 0.001803764 0.016903376 13 1 -0.001737365 -0.002033563 0.012545808 14 1 0.000067927 -0.000127367 -0.001184244 15 1 -0.000126931 -0.000013223 0.000498037 16 1 0.000167532 -0.000096203 0.000511204 ------------------------------------------------------------------- Cartesian Forces: Max 0.024404027 RMS 0.007980401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015438919 RMS 0.004507550 Search for a saddle point. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.06972 0.01193 0.01299 0.02068 0.02129 Eigenvalues --- 0.02218 0.02755 0.03108 0.03563 0.04084 Eigenvalues --- 0.04869 0.05015 0.05497 0.07463 0.09265 Eigenvalues --- 0.09577 0.10341 0.10371 0.10505 0.10722 Eigenvalues --- 0.12022 0.12201 0.12657 0.13221 0.15707 Eigenvalues --- 0.17994 0.23196 0.33276 0.35056 0.35354 Eigenvalues --- 0.35488 0.35831 0.36145 0.37011 0.37495 Eigenvalues --- 0.37596 0.38609 0.42490 0.55757 0.80571 Eigenvalues --- 0.83480 0.891801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.55335 0.53537 0.26064 0.25048 -0.24068 D4 D8 D15 R1 R15 1 -0.22299 0.15983 -0.14869 -0.11617 0.10876 RFO step: Lambda0=7.662779059D-04 Lambda=-2.17233343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.03360756 RMS(Int)= 0.00052667 Iteration 2 RMS(Cart)= 0.00061932 RMS(Int)= 0.00005226 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59964 -0.00028 0.00000 0.00435 0.00433 2.60397 R2 2.07384 0.00037 0.00000 0.00088 0.00088 2.07472 R3 2.07387 0.00193 0.00000 -0.00115 -0.00113 2.07274 R4 3.92088 0.00915 0.00000 -0.00013 -0.00017 3.92070 R5 4.10097 0.01121 0.00000 0.10127 0.10135 4.20232 R6 2.07409 0.00173 0.00000 0.00103 0.00104 2.07512 R7 2.07507 0.00017 0.00000 0.00001 0.00001 2.07508 R8 3.88633 0.01090 0.00000 0.01855 0.01852 3.90485 R9 4.09491 0.01101 0.00000 0.10028 0.10028 4.19520 R10 4.31464 0.01544 0.00000 0.13505 0.13508 4.44972 R11 3.88336 0.01017 0.00000 0.12424 0.12419 4.00755 R12 4.40045 0.01209 0.00000 0.10850 0.10854 4.50898 R13 3.91313 0.00913 0.00000 0.11957 0.11955 4.03268 R14 2.59815 -0.00114 0.00000 0.00383 0.00383 2.60198 R15 2.65787 -0.00202 0.00000 -0.00597 -0.00595 2.65192 R16 2.08201 -0.00004 0.00000 -0.00124 -0.00124 2.08076 R17 2.07620 0.00011 0.00000 0.00015 0.00015 2.07634 R18 2.07311 0.00036 0.00000 -0.00027 -0.00027 2.07284 R19 2.59703 -0.00257 0.00000 0.00300 0.00299 2.60001 R20 2.08229 0.00002 0.00000 -0.00154 -0.00154 2.08075 R21 2.07238 0.00042 0.00000 -0.00064 -0.00067 2.07171 R22 2.07571 0.00003 0.00000 0.00072 0.00072 2.07643 A1 2.11611 0.00071 0.00000 -0.00107 -0.00116 2.11495 A2 2.09557 -0.00205 0.00000 0.00083 0.00070 2.09627 A3 2.04451 0.00107 0.00000 -0.00551 -0.00559 2.03892 A4 2.09615 -0.00183 0.00000 -0.00180 -0.00192 2.09423 A5 2.11410 0.00040 0.00000 -0.00254 -0.00264 2.11146 A6 2.03987 0.00079 0.00000 -0.00218 -0.00228 2.03759 A7 2.12776 -0.00442 0.00000 -0.01531 -0.01536 2.11240 A8 2.09015 0.00203 0.00000 0.00369 0.00361 2.09376 A9 2.05784 0.00226 0.00000 0.00912 0.00903 2.06688 A10 2.10352 0.00021 0.00000 -0.00119 -0.00126 2.10226 A11 2.14244 -0.00057 0.00000 -0.00095 -0.00102 2.14142 A12 2.00695 0.00013 0.00000 -0.00289 -0.00296 2.00400 A13 2.13028 -0.00478 0.00000 -0.01842 -0.01848 2.11180 A14 2.05745 0.00235 0.00000 0.00946 0.00938 2.06684 A15 2.08865 0.00233 0.00000 0.00669 0.00661 2.09526 A16 2.14415 -0.00078 0.00000 0.00232 0.00228 2.14643 A17 2.10455 0.00049 0.00000 -0.00134 -0.00138 2.10317 A18 2.00776 0.00022 0.00000 -0.00488 -0.00492 2.00284 D1 2.85764 -0.00230 0.00000 -0.02720 -0.02717 2.83047 D2 -0.00200 0.00024 0.00000 0.00032 0.00031 -0.00169 D3 -0.02933 -0.00119 0.00000 0.00019 0.00022 -0.02911 D4 -2.88896 0.00135 0.00000 0.02771 0.02770 -2.86127 D5 3.04875 -0.00113 0.00000 -0.02195 -0.02193 3.02683 D6 -0.36795 -0.00214 0.00000 -0.04479 -0.04475 -0.41270 D7 0.04062 -0.00014 0.00000 -0.00035 -0.00039 0.04023 D8 2.90710 -0.00115 0.00000 -0.02319 -0.02321 2.88388 D9 0.00553 0.00033 0.00000 0.00279 0.00277 0.00829 D10 -3.01048 0.00102 0.00000 0.02318 0.02316 -2.98732 D11 3.01603 -0.00065 0.00000 -0.01878 -0.01881 2.99722 D12 0.00003 0.00004 0.00000 0.00161 0.00158 0.00161 D13 0.35159 0.00174 0.00000 0.04437 0.04429 0.39588 D14 -3.04868 0.00139 0.00000 0.02515 0.02514 -3.02354 D15 -2.91778 0.00103 0.00000 0.02377 0.02372 -2.89406 D16 -0.03486 0.00068 0.00000 0.00455 0.00457 -0.03029 Item Value Threshold Converged? Maximum Force 0.015439 0.000450 NO RMS Force 0.004508 0.000300 NO Maximum Displacement 0.115264 0.001800 NO RMS Displacement 0.033762 0.001200 NO Predicted change in Energy=-7.923236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781780 -1.015287 -1.586014 2 6 0 0.596112 -1.022106 -1.574080 3 1 0 -1.354347 -1.950510 -1.639823 4 1 0 -1.325509 -0.088693 -1.807039 5 1 0 1.151642 -0.105501 -1.812953 6 1 0 1.157033 -1.965160 -1.616594 7 6 0 0.592665 0.715509 0.356547 8 6 0 1.301995 -0.462496 0.285596 9 1 0 2.396228 -0.448537 0.186996 10 1 0 0.879391 -1.427838 0.590069 11 6 0 -0.810621 0.716820 0.344845 12 6 0 -1.519706 -0.459991 0.271858 13 1 0 -1.103145 -1.427559 0.575448 14 1 0 -2.611840 -0.446549 0.151770 15 1 0 -1.333043 1.681846 0.254335 16 1 0 1.118353 1.679678 0.276333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377961 0.000000 3 H 1.097894 2.161144 0.000000 4 H 1.096845 2.148990 1.869534 0.000000 5 H 2.148799 1.098108 3.116732 2.477215 0.000000 6 H 2.159211 1.098085 2.511530 3.117758 1.870005 7 C 2.942499 2.597429 3.857980 3.001206 2.386052 8 C 2.854929 2.066357 3.602441 3.379738 2.134001 9 H 3.683002 2.582787 4.433960 4.237569 2.380433 10 H 2.768579 2.220002 3.199249 3.521509 2.756304 11 C 2.594078 2.947038 3.368857 2.354690 3.030310 12 C 2.074747 2.863590 2.429715 2.120704 3.407081 13 H 2.223772 2.769898 2.289979 2.741943 3.540673 14 H 2.586981 3.687923 2.655747 2.370578 4.259137 15 H 3.311389 3.791583 4.096620 2.717375 3.693501 16 H 3.787041 3.316082 4.792094 3.666065 2.748288 6 7 8 9 10 6 H 0.000000 7 C 3.376060 0.000000 8 C 2.428444 1.376909 0.000000 9 H 2.662459 2.153274 1.098754 0.000000 10 H 2.288048 2.175013 1.096897 1.849944 0.000000 11 C 3.861596 1.403336 2.420216 3.415677 2.741502 12 C 3.605096 2.418902 2.821736 3.916870 2.606464 13 H 3.194130 2.741611 2.607693 3.654448 1.982591 14 H 4.431443 3.414845 3.916155 5.008192 3.652907 15 H 4.795989 2.156991 3.397442 4.295408 3.831151 16 H 4.107251 1.101092 2.150051 2.483998 3.132441 11 12 13 14 15 11 C 0.000000 12 C 1.375868 0.000000 13 H 2.176490 1.096302 0.000000 14 H 2.152927 1.098798 1.848794 0.000000 15 H 1.101087 2.150026 3.134384 2.485137 0.000000 16 H 2.157019 3.396698 3.831376 4.295427 2.451496 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 -0.022053 1.552872 -0.289830 2 6 0 -1.250319 0.928295 -0.283476 3 1 0 0.185907 2.404597 0.370993 4 1 0 0.672859 1.391682 -1.123008 5 1 0 -1.545757 0.289717 -1.126551 6 1 0 -2.052949 1.266571 0.385213 7 6 0 -0.077144 -1.389092 -0.279190 8 6 0 -1.093387 -0.958589 0.544093 9 1 0 -2.098705 -1.394377 0.462328 10 1 0 -0.909752 -0.394375 1.466657 11 6 0 1.172190 -0.749942 -0.281178 12 6 0 1.421955 0.320176 0.546757 13 1 0 0.855437 0.508273 1.466298 14 1 0 2.361280 0.883894 0.461615 15 1 0 1.903065 -1.030334 -1.055512 16 1 0 -0.278840 -2.147969 -1.051090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715254 4.1377289 2.5743533 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7320310269 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.126252903107 A.U. after 15 cycles Convg = 0.2701D-08 -V/T = 1.0024 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 0.002454992 -0.001428718 -0.010181213 2 6 -0.001975801 -0.000717530 -0.011214362 3 1 0.000192203 -0.000299800 -0.001090214 4 1 -0.001555498 -0.000778105 -0.019951340 5 1 0.001476803 -0.001395315 -0.017830828 6 1 -0.000010730 -0.000271093 -0.001087309 7 6 -0.002263263 0.004099533 0.009297234 8 6 0.003137543 -0.000131589 0.009652508 9 1 0.000138583 0.000132448 -0.000302940 10 1 0.001614338 -0.001663364 0.010234536 11 6 0.002888364 0.004429451 0.011018854 12 6 -0.004383626 -0.000518434 0.009183052 13 1 -0.001449944 -0.001714329 0.010454080 14 1 -0.000199299 0.000218815 0.000027232 15 1 -0.000267172 0.000009898 0.000905580 16 1 0.000202505 0.000028129 0.000885130 ------------------------------------------------------------------- Cartesian Forces: Max 0.019951340 RMS 0.005878273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010619273 RMS 0.003309260 Search for a saddle point. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.06971 0.01194 0.01311 0.01751 0.02182 Eigenvalues --- 0.02282 0.02755 0.03110 0.03558 0.04079 Eigenvalues --- 0.04840 0.05079 0.05534 0.07456 0.09151 Eigenvalues --- 0.09532 0.10346 0.10380 0.10499 0.10686 Eigenvalues --- 0.11996 0.12173 0.12670 0.13170 0.15696 Eigenvalues --- 0.17992 0.23128 0.33276 0.35009 0.35309 Eigenvalues --- 0.35483 0.35829 0.36138 0.37010 0.37413 Eigenvalues --- 0.37539 0.38598 0.42492 0.55857 0.80561 Eigenvalues --- 0.83455 0.892521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.55330 0.53261 0.26189 0.25183 -0.24215 D4 D8 D15 R1 R15 1 -0.22499 0.16284 -0.15114 -0.11614 0.10811 RFO step: Lambda0=2.490944960D-04 Lambda=-1.60723392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03222054 RMS(Int)= 0.00053153 Iteration 2 RMS(Cart)= 0.00058575 RMS(Int)= 0.00013272 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00013272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60397 0.00086 0.00000 0.00172 0.00165 2.60562 R2 2.07472 0.00021 0.00000 0.00023 0.00023 2.07494 R3 2.07274 0.00149 0.00000 0.00070 0.00076 2.07349 R4 3.92070 0.00678 0.00000 0.03341 0.03326 3.95396 R5 4.20232 0.00743 0.00000 0.08653 0.08676 4.28908 R6 2.07512 0.00059 0.00000 -0.00156 -0.00154 2.07358 R7 2.07508 0.00027 0.00000 0.00092 0.00092 2.07600 R8 3.90485 0.00627 0.00000 0.02224 0.02213 3.92698 R9 4.19520 0.00749 0.00000 0.08767 0.08773 4.28293 R10 4.44972 0.01062 0.00000 0.13390 0.13402 4.58374 R11 4.00755 0.00867 0.00000 0.11276 0.11258 4.12013 R12 4.50898 0.00980 0.00000 0.13164 0.13176 4.64074 R13 4.03268 0.00813 0.00000 0.10641 0.10632 4.13899 R14 2.60198 0.00124 0.00000 0.00115 0.00114 2.60312 R15 2.65192 0.00145 0.00000 0.00037 0.00044 2.65236 R16 2.08076 0.00006 0.00000 0.00113 0.00113 2.08189 R17 2.07634 0.00017 0.00000 -0.00005 -0.00005 2.07630 R18 2.07284 0.00082 0.00000 0.00252 0.00250 2.07533 R19 2.60001 0.00181 0.00000 0.00206 0.00203 2.60204 R20 2.08075 0.00006 0.00000 0.00136 0.00136 2.08211 R21 2.07171 0.00105 0.00000 0.00326 0.00317 2.07488 R22 2.07643 0.00020 0.00000 -0.00073 -0.00073 2.07569 A1 2.11495 -0.00012 0.00000 -0.00720 -0.00742 2.10754 A2 2.09627 -0.00108 0.00000 -0.00454 -0.00492 2.09135 A3 2.03892 0.00062 0.00000 0.00170 0.00147 2.04039 A4 2.09423 -0.00092 0.00000 -0.00164 -0.00188 2.09235 A5 2.11146 0.00002 0.00000 -0.00497 -0.00510 2.10636 A6 2.03759 0.00042 0.00000 -0.00233 -0.00247 2.03512 A7 2.11240 0.00202 0.00000 0.01107 0.01115 2.12355 A8 2.09376 -0.00104 0.00000 -0.00545 -0.00549 2.08827 A9 2.06688 -0.00102 0.00000 -0.00613 -0.00617 2.06070 A10 2.10226 -0.00036 0.00000 -0.00269 -0.00287 2.09939 A11 2.14142 -0.00010 0.00000 -0.00663 -0.00680 2.13462 A12 2.00400 -0.00009 0.00000 0.00074 0.00056 2.00455 A13 2.11180 0.00229 0.00000 0.01384 0.01390 2.12570 A14 2.06684 -0.00107 0.00000 -0.00646 -0.00648 2.06036 A15 2.09526 -0.00128 0.00000 -0.00833 -0.00838 2.08688 A16 2.14643 -0.00049 0.00000 -0.01168 -0.01193 2.13451 A17 2.10317 -0.00030 0.00000 -0.00206 -0.00233 2.10084 A18 2.00284 0.00016 0.00000 0.00385 0.00357 2.00641 D1 2.83047 -0.00188 0.00000 -0.03614 -0.03608 2.79439 D2 -0.00169 -0.00017 0.00000 -0.00199 -0.00200 -0.00369 D3 -0.02911 0.00046 0.00000 0.00551 0.00554 -0.02357 D4 -2.86127 0.00218 0.00000 0.03966 0.03963 -2.82164 D5 3.02683 -0.00046 0.00000 -0.01427 -0.01426 3.01257 D6 -0.41270 -0.00271 0.00000 -0.04929 -0.04918 -0.46188 D7 0.04023 -0.00008 0.00000 -0.00979 -0.00985 0.03038 D8 2.88388 -0.00233 0.00000 -0.04481 -0.04477 2.83911 D9 0.00829 -0.00024 0.00000 -0.00478 -0.00485 0.00344 D10 -2.98732 0.00033 0.00000 0.00334 0.00324 -2.98408 D11 2.99722 -0.00062 0.00000 -0.00916 -0.00916 2.98806 D12 0.00161 -0.00005 0.00000 -0.00104 -0.00107 0.00054 D13 0.39588 0.00297 0.00000 0.05469 0.05444 0.45031 D14 -3.02354 0.00021 0.00000 0.01153 0.01154 -3.01200 D15 -2.89406 0.00242 0.00000 0.04663 0.04643 -2.84763 D16 -0.03029 -0.00034 0.00000 0.00347 0.00353 -0.02676 Item Value Threshold Converged? Maximum Force 0.010619 0.000450 NO RMS Force 0.003309 0.000300 NO Maximum Displacement 0.111811 0.001800 NO RMS Displacement 0.032418 0.001200 NO Predicted change in Energy=-6.180969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778067 -1.014424 -1.594499 2 6 0 0.600730 -1.020328 -1.585973 3 1 0 -1.343321 -1.954943 -1.633797 4 1 0 -1.318210 -0.098770 -1.866106 5 1 0 1.153090 -0.116408 -1.872121 6 1 0 1.157503 -1.966913 -1.614894 7 6 0 0.591106 0.707302 0.372097 8 6 0 1.313306 -0.462454 0.284689 9 1 0 2.405687 -0.432034 0.170736 10 1 0 0.911106 -1.427120 0.621940 11 6 0 -0.812439 0.709140 0.364381 12 6 0 -1.538933 -0.456989 0.273188 13 1 0 -1.140934 -1.423881 0.608257 14 1 0 -2.629527 -0.423385 0.146785 15 1 0 -1.328852 1.679134 0.284328 16 1 0 1.111181 1.675698 0.298283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378836 0.000000 3 H 1.098013 2.157575 0.000000 4 H 1.097245 2.147108 1.870822 0.000000 5 H 2.147760 1.097293 3.109514 2.471371 0.000000 6 H 2.157332 1.098570 2.500925 3.111627 1.868302 7 C 2.950673 2.611289 3.853981 3.050375 2.455776 8 C 2.865285 2.078067 3.600803 3.418049 2.190261 9 H 3.686668 2.586500 4.430650 4.257605 2.416999 10 H 2.817131 2.266427 3.232552 3.595099 2.827872 11 C 2.609419 2.965128 3.372224 2.425613 3.089786 12 C 2.092345 2.889980 2.432843 2.180280 3.459094 13 H 2.269684 2.830352 2.312962 2.812440 3.622748 14 H 2.609465 3.713940 2.677773 2.424182 4.298652 15 H 3.329957 3.808990 4.109249 2.790237 3.746236 16 H 3.793236 3.328593 4.789475 3.706111 2.814969 6 7 8 9 10 6 H 0.000000 7 C 3.379403 0.000000 8 C 2.428186 1.377513 0.000000 9 H 2.665013 2.152054 1.098729 0.000000 10 H 2.314198 2.172690 1.098218 1.851365 0.000000 11 C 3.867747 1.403567 2.428534 3.419958 2.756910 12 C 3.621532 2.429489 2.852267 3.946029 2.658095 13 H 3.243470 2.756388 2.655623 3.708599 2.052088 14 H 4.452819 3.420774 3.945438 5.035279 3.710707 15 H 4.804442 2.153694 3.401088 4.291470 3.844504 16 H 4.114730 1.101688 2.147727 2.476801 3.126062 11 12 13 14 15 11 C 0.000000 12 C 1.376941 0.000000 13 H 2.171904 1.097978 0.000000 14 H 2.152155 1.098410 1.851989 0.000000 15 H 1.101807 2.146457 3.125532 2.476138 0.000000 16 H 2.153814 3.401777 3.843891 4.292086 2.440076 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 -0.357279 1.518969 -0.278881 2 6 0 -1.429091 0.651574 -0.273007 3 1 0 -0.326607 2.378198 0.404066 4 1 0 0.316010 1.548648 -1.144761 5 1 0 -1.618012 0.010069 -1.142968 6 1 0 -2.269538 0.803570 0.417937 7 6 0 0.217410 -1.375198 -0.280937 8 6 0 -0.872080 -1.178500 0.538737 9 1 0 -1.763434 -1.812872 0.437419 10 1 0 -0.801265 -0.630128 1.487609 11 6 0 1.307179 -0.490665 -0.283145 12 6 0 1.345199 0.615683 0.535705 13 1 0 0.791122 0.664223 1.482382 14 1 0 2.148719 1.357151 0.430411 15 1 0 2.074678 -0.616053 -1.063659 16 1 0 0.180292 -2.153990 -1.059282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3294090 4.0943440 2.5408443 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2875430495 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.120328745459 A.U. after 15 cycles Convg = 0.3467D-08 -V/T = 1.0023 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 0.002043145 -0.000898055 -0.008490286 2 6 -0.002118094 -0.000952776 -0.008009018 3 1 -0.000348628 0.000033513 -0.000310404 4 1 -0.001491419 -0.001119841 -0.014715128 5 1 0.001554474 -0.000807005 -0.013347316 6 1 0.000159410 0.000013205 -0.000387006 7 6 -0.002935527 0.003048500 0.007247049 8 6 0.000185527 -0.000379115 0.008162546 9 1 0.000038195 -0.000059314 -0.000556891 10 1 0.000944564 -0.000882951 0.006764733 11 6 0.002578359 0.003319955 0.007993375 12 6 0.000472313 -0.000338173 0.008668710 13 1 -0.001157579 -0.000984150 0.006719826 14 1 0.000033955 -0.000143402 -0.000858497 15 1 -0.000060929 0.000113449 0.000562677 16 1 0.000102233 0.000036161 0.000555631 ------------------------------------------------------------------- Cartesian Forces: Max 0.014715128 RMS 0.004423281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009188038 RMS 0.002547366 Search for a saddle point. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07005 0.01193 0.01293 0.01795 0.02101 Eigenvalues --- 0.02227 0.02747 0.03124 0.03570 0.04078 Eigenvalues --- 0.04831 0.05060 0.05523 0.07450 0.09098 Eigenvalues --- 0.09513 0.10356 0.10383 0.10532 0.10669 Eigenvalues --- 0.11991 0.12169 0.12830 0.13130 0.15678 Eigenvalues --- 0.17991 0.23174 0.33271 0.34975 0.35289 Eigenvalues --- 0.35477 0.35828 0.36136 0.37010 0.37368 Eigenvalues --- 0.37496 0.38589 0.42490 0.55932 0.80552 Eigenvalues --- 0.83488 0.893051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.55111 0.53512 0.26067 0.24991 -0.24090 D4 D8 D15 R1 R15 1 -0.22284 0.16111 -0.15013 -0.11579 0.10917 RFO step: Lambda0=3.474280307D-05 Lambda=-1.06851906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.03074070 RMS(Int)= 0.00045744 Iteration 2 RMS(Cart)= 0.00059129 RMS(Int)= 0.00002151 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60562 0.00063 0.00000 0.00164 0.00163 2.60725 R2 2.07494 0.00016 0.00000 0.00157 0.00157 2.07651 R3 2.07349 0.00093 0.00000 -0.00122 -0.00121 2.07228 R4 3.95396 0.00323 0.00000 0.01266 0.01262 3.96658 R5 4.28908 0.00596 0.00000 0.09011 0.09016 4.37924 R6 2.07358 0.00111 0.00000 0.00083 0.00084 2.07442 R7 2.07600 0.00008 0.00000 0.00065 0.00065 2.07665 R8 3.92698 0.00462 0.00000 0.04037 0.04034 3.96732 R9 4.28293 0.00580 0.00000 0.08618 0.08620 4.36913 R10 4.58374 0.00919 0.00000 0.14326 0.14329 4.72703 R11 4.12013 0.00615 0.00000 0.12875 0.12871 4.24884 R12 4.64074 0.00761 0.00000 0.12853 0.12856 4.76930 R13 4.13899 0.00542 0.00000 0.11780 0.11777 4.25677 R14 2.60312 -0.00023 0.00000 0.00149 0.00148 2.60461 R15 2.65236 -0.00270 0.00000 -0.00535 -0.00534 2.64702 R16 2.08189 0.00004 0.00000 -0.00047 -0.00047 2.08142 R17 2.07630 0.00009 0.00000 0.00006 0.00006 2.07636 R18 2.07533 0.00015 0.00000 0.00101 0.00101 2.07634 R19 2.60204 -0.00089 0.00000 0.00182 0.00181 2.60385 R20 2.08211 0.00009 0.00000 -0.00089 -0.00089 2.08122 R21 2.07488 0.00013 0.00000 -0.00003 -0.00005 2.07483 R22 2.07569 0.00006 0.00000 0.00082 0.00082 2.07651 A1 2.10754 0.00062 0.00000 0.00058 0.00055 2.10809 A2 2.09135 -0.00065 0.00000 0.00734 0.00727 2.09863 A3 2.04039 -0.00003 0.00000 -0.01295 -0.01297 2.02742 A4 2.09235 -0.00076 0.00000 0.00623 0.00620 2.09855 A5 2.10636 0.00036 0.00000 -0.00053 -0.00053 2.10583 A6 2.03512 0.00009 0.00000 -0.00875 -0.00875 2.02636 A7 2.12355 -0.00322 0.00000 -0.01067 -0.01066 2.11289 A8 2.08827 0.00157 0.00000 0.00361 0.00359 2.09186 A9 2.06070 0.00157 0.00000 0.00611 0.00610 2.06680 A10 2.09939 0.00021 0.00000 0.00092 0.00091 2.10030 A11 2.13462 -0.00043 0.00000 -0.00238 -0.00239 2.13223 A12 2.00455 0.00008 0.00000 -0.00139 -0.00141 2.00315 A13 2.12570 -0.00349 0.00000 -0.01457 -0.01456 2.11114 A14 2.06036 0.00161 0.00000 0.00710 0.00708 2.06744 A15 2.08688 0.00182 0.00000 0.00640 0.00638 2.09326 A16 2.13451 -0.00027 0.00000 0.00205 0.00204 2.13655 A17 2.10084 0.00029 0.00000 -0.00069 -0.00071 2.10013 A18 2.00641 -0.00003 0.00000 -0.00462 -0.00464 2.00177 D1 2.79439 -0.00079 0.00000 -0.01343 -0.01342 2.78096 D2 -0.00369 0.00024 0.00000 -0.00148 -0.00148 -0.00517 D3 -0.02357 -0.00056 0.00000 0.00693 0.00694 -0.01663 D4 -2.82164 0.00047 0.00000 0.01889 0.01888 -2.80276 D5 3.01257 -0.00070 0.00000 -0.01600 -0.01599 2.99658 D6 -0.46188 -0.00119 0.00000 -0.02654 -0.02651 -0.48839 D7 0.03038 -0.00026 0.00000 -0.00954 -0.00956 0.02082 D8 2.83911 -0.00075 0.00000 -0.02008 -0.02007 2.81904 D9 0.00344 0.00019 0.00000 0.00165 0.00164 0.00508 D10 -2.98408 0.00046 0.00000 0.00897 0.00895 -2.97514 D11 2.98806 -0.00024 0.00000 -0.00490 -0.00490 2.98317 D12 0.00054 0.00003 0.00000 0.00242 0.00241 0.00295 D13 0.45031 0.00098 0.00000 0.03206 0.03201 0.48232 D14 -3.01200 0.00092 0.00000 0.01894 0.01894 -2.99306 D15 -2.84763 0.00068 0.00000 0.02466 0.02462 -2.82301 D16 -0.02676 0.00062 0.00000 0.01154 0.01155 -0.01521 Item Value Threshold Converged? Maximum Force 0.009188 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.121221 0.001800 NO RMS Displacement 0.030899 0.001200 NO Predicted change in Energy=-4.447263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785262 -1.000845 -1.612543 2 6 0 0.594346 -1.011078 -1.600729 3 1 0 -1.354569 -1.940637 -1.624239 4 1 0 -1.328230 -0.102630 -1.930253 5 1 0 1.156537 -0.125435 -1.924155 6 1 0 1.147624 -1.960548 -1.597936 7 6 0 0.591751 0.712703 0.388448 8 6 0 1.303708 -0.464004 0.297972 9 1 0 2.394937 -0.444078 0.171103 10 1 0 0.899036 -1.421425 0.654116 11 6 0 -0.808944 0.712612 0.376891 12 6 0 -1.516929 -0.465562 0.280614 13 1 0 -1.118452 -1.422844 0.641615 14 1 0 -2.605563 -0.448184 0.132198 15 1 0 -1.333078 1.677379 0.290587 16 1 0 1.116516 1.678201 0.313606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379697 0.000000 3 H 1.098843 2.159376 0.000000 4 H 1.096605 2.151781 1.863493 0.000000 5 H 2.152679 1.097737 3.112966 2.484878 0.000000 6 H 2.158076 1.098916 2.502411 3.113221 1.863904 7 C 2.972604 2.632157 3.857367 3.118889 2.523805 8 C 2.881330 2.099416 3.597468 3.467373 2.252584 9 H 3.688503 2.589016 4.418341 4.288853 2.454644 10 H 2.855082 2.312043 3.246416 3.657717 2.897132 11 C 2.625708 2.975115 3.367782 2.501438 3.140103 12 C 2.099025 2.880021 2.414678 2.248391 3.481969 13 H 2.317397 2.851550 2.336226 2.898530 3.666336 14 H 2.581288 3.682296 2.622493 2.450448 4.299552 15 H 3.330899 3.810491 4.093539 2.846153 3.788588 16 H 3.808425 3.342090 4.791398 3.766039 2.874418 6 7 8 9 10 6 H 0.000000 7 C 3.376535 0.000000 8 C 2.420429 1.378299 0.000000 9 H 2.642910 2.153338 1.098760 0.000000 10 H 2.328989 2.172442 1.098751 1.851008 0.000000 11 C 3.856668 1.400742 2.419494 3.412497 2.747392 12 C 3.586611 2.417946 2.820691 3.913458 2.624893 13 H 3.231071 2.747626 2.627609 3.677400 2.017528 14 H 4.400798 3.411178 3.912817 5.000654 3.674481 15 H 4.791129 2.155259 3.396795 4.291032 3.836284 16 H 4.110409 1.101439 2.150425 2.481680 3.125848 11 12 13 14 15 11 C 0.000000 12 C 1.377899 0.000000 13 H 2.173947 1.097950 0.000000 14 H 2.152943 1.098842 1.849585 0.000000 15 H 1.101336 2.150836 3.127406 2.482403 0.000000 16 H 2.154939 3.395856 3.836555 4.290489 2.449702 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 1.416805 -0.688120 -0.275414 2 6 0 1.418901 0.691555 -0.267824 3 1 0 2.031864 -1.255382 0.436887 4 1 0 1.076213 -1.235045 -1.162777 5 1 0 1.094393 1.249757 -1.155592 6 1 0 2.032822 1.246964 0.454837 7 6 0 -1.213105 0.697357 -0.295417 8 6 0 -0.380540 1.411377 0.539279 9 1 0 -0.293142 2.501757 0.435797 10 1 0 -0.034031 1.011053 1.502049 11 6 0 -1.208786 -0.703378 -0.294849 12 6 0 -0.375464 -1.409303 0.545300 13 1 0 -0.030139 -1.006466 1.506533 14 1 0 -0.277073 -2.498867 0.442235 15 1 0 -1.768828 -1.230193 -1.083366 16 1 0 -1.778951 1.219488 -1.083050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3520870 4.0310701 2.5396508 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1037281811 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.116078441782 A.U. after 19 cycles Convg = 0.3395D-08 -V/T = 1.0022 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 0.002884333 -0.001632318 -0.004891580 2 6 -0.002355907 -0.001150303 -0.005790593 3 1 0.000255655 -0.000192897 -0.000480601 4 1 -0.000898816 -0.000137093 -0.010281609 5 1 0.000662979 -0.000669377 -0.009167072 6 1 -0.000127962 -0.000103717 -0.000430962 7 6 0.000780018 0.001763487 0.005242486 8 6 0.001606939 0.000776101 0.005448121 9 1 -0.000017416 0.000080145 -0.000279775 10 1 0.000999615 -0.000561367 0.004283798 11 6 -0.000194616 0.001617409 0.006099803 12 6 -0.002770805 0.000835999 0.004702750 13 1 -0.000645925 -0.000774581 0.004449375 14 1 -0.000138953 0.000181156 0.000099961 15 1 -0.000159807 -0.000020833 0.000528439 16 1 0.000120668 -0.000011811 0.000467459 ------------------------------------------------------------------- Cartesian Forces: Max 0.010281609 RMS 0.003037647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005833680 RMS 0.001823415 Search for a saddle point. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.06990 0.01194 0.01314 0.01485 0.02110 Eigenvalues --- 0.02221 0.02746 0.03123 0.03562 0.04076 Eigenvalues --- 0.04828 0.05110 0.05588 0.07451 0.08987 Eigenvalues --- 0.09488 0.10356 0.10391 0.10544 0.10658 Eigenvalues --- 0.11980 0.12157 0.12923 0.13098 0.15681 Eigenvalues --- 0.17989 0.23152 0.33266 0.34937 0.35244 Eigenvalues --- 0.35476 0.35826 0.36131 0.37009 0.37306 Eigenvalues --- 0.37459 0.38577 0.42490 0.55986 0.80535 Eigenvalues --- 0.83479 0.893141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.56442 0.54185 0.24861 0.24237 -0.22625 D4 D8 D15 R1 R15 1 -0.21310 0.15118 -0.13835 -0.11542 0.10845 RFO step: Lambda0=3.384836171D-04 Lambda=-6.50629853D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.03413918 RMS(Int)= 0.00069458 Iteration 2 RMS(Cart)= 0.00080243 RMS(Int)= 0.00017004 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00017004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60725 -0.00108 0.00000 0.00206 0.00201 2.60926 R2 2.07651 0.00004 0.00000 0.00037 0.00037 2.07688 R3 2.07228 0.00130 0.00000 0.00328 0.00333 2.07562 R4 3.96658 0.00485 0.00000 0.01490 0.01477 3.98135 R5 4.37924 0.00257 0.00000 0.05917 0.05940 4.43864 R6 2.07442 0.00042 0.00000 0.00044 0.00045 2.07488 R7 2.07665 0.00002 0.00000 0.00071 0.00071 2.07736 R8 3.96732 0.00404 0.00000 0.00010 0.00002 3.96734 R9 4.36913 0.00272 0.00000 0.06604 0.06605 4.43518 R10 4.72703 0.00583 0.00000 0.15187 0.15198 4.87901 R11 4.24884 0.00375 0.00000 0.09698 0.09681 4.34565 R12 4.76930 0.00549 0.00000 0.14305 0.14314 4.91244 R13 4.25677 0.00381 0.00000 0.09931 0.09925 4.35602 R14 2.60461 0.00010 0.00000 0.00210 0.00209 2.60670 R15 2.64702 0.00275 0.00000 0.00088 0.00093 2.64795 R16 2.08142 0.00002 0.00000 0.00063 0.00063 2.08205 R17 2.07636 0.00002 0.00000 0.00009 0.00009 2.07645 R18 2.07634 0.00036 0.00000 0.00210 0.00210 2.07844 R19 2.60385 0.00063 0.00000 0.00222 0.00218 2.60603 R20 2.08122 0.00002 0.00000 0.00103 0.00103 2.08226 R21 2.07483 0.00081 0.00000 0.00454 0.00444 2.07927 R22 2.07651 0.00013 0.00000 -0.00055 -0.00055 2.07596 A1 2.10809 -0.00008 0.00000 -0.00932 -0.00966 2.09843 A2 2.09863 -0.00094 0.00000 -0.00828 -0.00877 2.08986 A3 2.02742 0.00061 0.00000 0.00298 0.00261 2.03003 A4 2.09855 -0.00083 0.00000 -0.00674 -0.00711 2.09144 A5 2.10583 0.00011 0.00000 -0.00690 -0.00721 2.09863 A6 2.02636 0.00048 0.00000 -0.00056 -0.00089 2.02547 A7 2.11289 0.00185 0.00000 0.00822 0.00827 2.12116 A8 2.09186 -0.00094 0.00000 -0.00506 -0.00510 2.08676 A9 2.06680 -0.00093 0.00000 -0.00482 -0.00487 2.06193 A10 2.10030 -0.00030 0.00000 -0.00388 -0.00410 2.09620 A11 2.13223 0.00011 0.00000 -0.00661 -0.00683 2.12540 A12 2.00315 -0.00014 0.00000 -0.00063 -0.00087 2.00228 A13 2.11114 0.00227 0.00000 0.01211 0.01214 2.12327 A14 2.06744 -0.00108 0.00000 -0.00599 -0.00602 2.06143 A15 2.09326 -0.00123 0.00000 -0.00778 -0.00784 2.08543 A16 2.13655 -0.00031 0.00000 -0.01470 -0.01498 2.12157 A17 2.10013 -0.00027 0.00000 -0.00194 -0.00226 2.09787 A18 2.00177 0.00010 0.00000 0.00369 0.00334 2.00510 D1 2.78096 -0.00084 0.00000 -0.04756 -0.04744 2.73353 D2 -0.00517 -0.00019 0.00000 -0.00096 -0.00097 -0.00613 D3 -0.01663 0.00044 0.00000 0.00146 0.00151 -0.01513 D4 -2.80276 0.00109 0.00000 0.04807 0.04798 -2.75479 D5 2.99658 -0.00039 0.00000 -0.02204 -0.02204 2.97454 D6 -0.48839 -0.00161 0.00000 -0.06108 -0.06100 -0.54939 D7 0.02082 -0.00015 0.00000 -0.00985 -0.00993 0.01089 D8 2.81904 -0.00137 0.00000 -0.04890 -0.04889 2.77015 D9 0.00508 -0.00019 0.00000 -0.00459 -0.00467 0.00041 D10 -2.97514 0.00014 0.00000 0.00795 0.00784 -2.96729 D11 2.98317 -0.00043 0.00000 -0.01664 -0.01666 2.96651 D12 0.00295 -0.00010 0.00000 -0.00410 -0.00414 -0.00120 D13 0.48232 0.00176 0.00000 0.06179 0.06153 0.54386 D14 -2.99306 0.00004 0.00000 0.01563 0.01567 -2.97740 D15 -2.82301 0.00144 0.00000 0.04927 0.04905 -2.77396 D16 -0.01521 -0.00028 0.00000 0.00311 0.00318 -0.01203 Item Value Threshold Converged? Maximum Force 0.005834 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.113496 0.001800 NO RMS Displacement 0.034426 0.001200 NO Predicted change in Energy=-2.740216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782120 -1.003735 -1.615818 2 6 0 0.598596 -1.008741 -1.605703 3 1 0 -1.338933 -1.951283 -1.614935 4 1 0 -1.321071 -0.122672 -1.989551 5 1 0 1.150716 -0.138427 -1.984214 6 1 0 1.148727 -1.960361 -1.590886 7 6 0 0.591086 0.706292 0.409722 8 6 0 1.312038 -0.463817 0.292101 9 1 0 2.400192 -0.428141 0.143694 10 1 0 0.931916 -1.419898 0.680831 11 6 0 -0.810120 0.707745 0.401126 12 6 0 -1.534297 -0.459101 0.275313 13 1 0 -1.156930 -1.415993 0.665969 14 1 0 -2.620630 -0.420833 0.116475 15 1 0 -1.327875 1.677781 0.329669 16 1 0 1.112133 1.674808 0.343500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380762 0.000000 3 H 1.099040 2.154643 0.000000 4 H 1.098369 2.148855 1.866675 0.000000 5 H 2.149495 1.097977 3.101800 2.471843 0.000000 6 H 2.154977 1.099293 2.487792 3.104181 1.863909 7 C 2.985414 2.646380 3.858356 3.178055 2.599551 8 C 2.883949 2.099428 3.588452 3.500796 2.305106 9 H 3.681617 2.577447 4.403838 4.300215 2.484576 10 H 2.895809 2.346996 3.272563 3.726887 2.965217 11 C 2.645375 2.993019 3.378547 2.581860 3.201676 12 C 2.106839 2.896473 2.416157 2.299622 3.523860 13 H 2.348828 2.899693 2.349933 2.958278 3.739101 14 H 2.592437 3.697965 2.642500 2.492609 4.326165 15 H 3.357572 3.830711 4.117246 2.936062 3.846567 16 H 3.821219 3.356270 4.794969 3.820281 2.950859 6 7 8 9 10 6 H 0.000000 7 C 3.380005 0.000000 8 C 2.410800 1.379406 0.000000 9 H 2.631089 2.151877 1.098807 0.000000 10 H 2.345167 2.170334 1.099861 1.851468 0.000000 11 C 3.863157 1.401232 2.426519 3.415056 2.764017 12 C 3.596540 2.427644 2.846388 3.936812 2.677645 13 H 3.271969 2.761397 2.672493 3.728504 2.088903 14 H 4.415119 3.416361 3.936822 5.020902 3.733258 15 H 4.801892 2.152349 3.399557 4.285788 3.850401 16 H 4.117966 1.101771 2.148562 2.474149 3.118249 11 12 13 14 15 11 C 0.000000 12 C 1.379054 0.000000 13 H 2.168106 1.100301 0.000000 14 H 2.152362 1.098551 1.853296 0.000000 15 H 1.101883 2.147517 3.116691 2.474035 0.000000 16 H 2.152576 3.400265 3.847815 4.286814 2.440048 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 1.321336 -0.869070 -0.263541 2 6 0 1.506181 0.499257 -0.259536 3 1 0 1.844477 -1.500263 0.468448 4 1 0 0.973964 -1.369285 -1.177616 5 1 0 1.318907 1.078368 -1.173381 6 1 0 2.173116 0.965702 0.479431 7 6 0 -1.116042 0.854627 -0.290980 8 6 0 -0.186425 1.457533 0.530650 9 1 0 0.053250 2.522307 0.403410 10 1 0 0.070984 1.042684 1.516214 11 6 0 -1.302604 -0.534130 -0.291188 12 6 0 -0.567027 -1.363294 0.529302 13 1 0 -0.206675 -1.027681 1.513259 14 1 0 -0.619301 -2.453347 0.403338 15 1 0 -1.933628 -0.973095 -1.080659 16 1 0 -1.607610 1.445075 -1.080683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3269691 3.9963596 2.5081021 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7434638635 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113513213133 A.U. after 15 cycles Convg = 0.3352D-08 -V/T = 1.0022 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 -0.000744214 -0.000226756 -0.002502057 2 6 0.000553113 -0.000671050 -0.002110869 3 1 -0.000482052 0.000229077 0.000150241 4 1 -0.000919985 -0.000975950 -0.006236376 5 1 0.000998190 -0.000434979 -0.005630630 6 1 0.000279288 0.000038923 -0.000093776 7 6 -0.003377846 0.002220698 0.003325119 8 6 -0.000345347 -0.001167865 0.002590476 9 1 0.000105379 -0.000034966 -0.000191450 10 1 0.000196790 -0.000175084 0.001885025 11 6 0.002974258 0.002781506 0.003545420 12 6 0.001351436 -0.001624267 0.003251575 13 1 -0.000662666 -0.000117921 0.001669199 14 1 0.000034516 -0.000145110 -0.000510997 15 1 0.000002285 0.000183716 0.000411412 16 1 0.000036855 0.000120030 0.000447690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006236376 RMS 0.001900929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004592126 RMS 0.001290836 Search for a saddle point. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.07160 0.01191 0.01251 0.01456 0.02100 Eigenvalues --- 0.02223 0.02738 0.03145 0.03587 0.04071 Eigenvalues --- 0.04812 0.05107 0.05574 0.07438 0.08864 Eigenvalues --- 0.09437 0.10354 0.10381 0.10558 0.10662 Eigenvalues --- 0.11969 0.12143 0.13001 0.13074 0.15650 Eigenvalues --- 0.17988 0.23183 0.33263 0.34888 0.35228 Eigenvalues --- 0.35471 0.35826 0.36128 0.37010 0.37262 Eigenvalues --- 0.37413 0.38569 0.42487 0.56041 0.80512 Eigenvalues --- 0.83501 0.893041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.55616 0.53850 0.25588 0.24654 -0.23459 D4 D8 D15 R1 R15 1 -0.21859 0.15878 -0.14689 -0.11557 0.11042 RFO step: Lambda0=5.705034805D-06 Lambda=-3.05191814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.03191926 RMS(Int)= 0.00055946 Iteration 2 RMS(Cart)= 0.00074510 RMS(Int)= 0.00001901 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60926 0.00180 0.00000 0.00206 0.00205 2.61131 R2 2.07688 0.00005 0.00000 0.00232 0.00232 2.07920 R3 2.07562 0.00022 0.00000 -0.00188 -0.00187 2.07375 R4 3.98135 0.00023 0.00000 0.00935 0.00932 3.99066 R5 4.43864 0.00178 0.00000 0.05815 0.05820 4.49684 R6 2.07488 0.00077 0.00000 0.00105 0.00106 2.07593 R7 2.07736 0.00010 0.00000 0.00144 0.00144 2.07881 R8 3.96734 0.00139 0.00000 0.05086 0.05085 4.01819 R9 4.43518 0.00170 0.00000 0.05271 0.05271 4.48789 R10 4.87901 0.00459 0.00000 0.16468 0.16470 5.04371 R11 4.34565 0.00213 0.00000 0.12070 0.12066 4.46631 R12 4.91244 0.00397 0.00000 0.15162 0.15164 5.06408 R13 4.35602 0.00159 0.00000 0.10534 0.10533 4.46135 R14 2.60670 0.00059 0.00000 0.00103 0.00103 2.60773 R15 2.64795 -0.00336 0.00000 -0.00769 -0.00768 2.64027 R16 2.08205 0.00010 0.00000 0.00019 0.00019 2.08224 R17 2.07645 0.00013 0.00000 0.00009 0.00009 2.07654 R18 2.07844 -0.00001 0.00000 0.00228 0.00228 2.08071 R19 2.60603 0.00041 0.00000 0.00253 0.00252 2.60856 R20 2.08226 0.00013 0.00000 -0.00059 -0.00059 2.08167 R21 2.07927 -0.00032 0.00000 -0.00041 -0.00044 2.07883 R22 2.07596 0.00003 0.00000 0.00122 0.00122 2.07718 A1 2.09843 0.00072 0.00000 -0.00052 -0.00054 2.09788 A2 2.08986 -0.00014 0.00000 0.01243 0.01237 2.10223 A3 2.03003 -0.00041 0.00000 -0.01858 -0.01861 2.01142 A4 2.09144 -0.00040 0.00000 0.01297 0.01296 2.10440 A5 2.09863 0.00045 0.00000 -0.00056 -0.00055 2.09807 A6 2.02547 -0.00010 0.00000 -0.01325 -0.01324 2.01223 A7 2.12116 -0.00261 0.00000 -0.00724 -0.00723 2.11393 A8 2.08676 0.00135 0.00000 0.00314 0.00313 2.08989 A9 2.06193 0.00124 0.00000 0.00531 0.00529 2.06723 A10 2.09620 0.00016 0.00000 0.00169 0.00169 2.09789 A11 2.12540 -0.00027 0.00000 -0.00329 -0.00329 2.12211 A12 2.00228 0.00008 0.00000 0.00042 0.00041 2.00269 A13 2.12327 -0.00296 0.00000 -0.01319 -0.01318 2.11009 A14 2.06143 0.00132 0.00000 0.00722 0.00722 2.06865 A15 2.08543 0.00163 0.00000 0.00626 0.00625 2.09167 A16 2.12157 0.00028 0.00000 0.00528 0.00528 2.12685 A17 2.09787 0.00010 0.00000 -0.00208 -0.00209 2.09577 A18 2.00510 -0.00024 0.00000 -0.00632 -0.00633 1.99877 D1 2.73353 0.00012 0.00000 -0.00839 -0.00838 2.72515 D2 -0.00613 0.00028 0.00000 -0.00303 -0.00302 -0.00916 D3 -0.01513 -0.00030 0.00000 0.01502 0.01503 -0.00009 D4 -2.75479 -0.00014 0.00000 0.02039 0.02039 -2.73440 D5 2.97454 -0.00013 0.00000 -0.00925 -0.00924 2.96530 D6 -0.54939 -0.00018 0.00000 -0.01280 -0.01280 -0.56219 D7 0.01089 -0.00016 0.00000 -0.01783 -0.01783 -0.00694 D8 2.77015 -0.00020 0.00000 -0.02138 -0.02139 2.74876 D9 0.00041 0.00015 0.00000 0.00030 0.00028 0.00069 D10 -2.96729 0.00004 0.00000 -0.00228 -0.00231 -2.96960 D11 2.96651 0.00019 0.00000 0.00857 0.00857 2.97507 D12 -0.00120 0.00008 0.00000 0.00599 0.00598 0.00478 D13 0.54386 0.00007 0.00000 0.02672 0.02667 0.57053 D14 -2.97740 0.00046 0.00000 0.01564 0.01564 -2.96176 D15 -2.77396 0.00014 0.00000 0.02939 0.02935 -2.74460 D16 -0.01203 0.00053 0.00000 0.01831 0.01831 0.00629 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.126585 0.001800 NO RMS Displacement 0.032169 0.001200 NO Predicted change in Energy=-1.542713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790341 -0.994017 -1.634363 2 6 0 0.591389 -1.008331 -1.623557 3 1 0 -1.353896 -1.938362 -1.599607 4 1 0 -1.334359 -0.139581 -2.056537 5 1 0 1.162157 -0.165674 -2.036999 6 1 0 1.134663 -1.963456 -1.571460 7 6 0 0.590988 0.716247 0.428216 8 6 0 1.306729 -0.456737 0.301368 9 1 0 2.394165 -0.426699 0.146227 10 1 0 0.923265 -1.411606 0.693194 11 6 0 -0.806131 0.714527 0.416341 12 6 0 -1.512402 -0.463387 0.277869 13 1 0 -1.138089 -1.415762 0.681632 14 1 0 -2.596886 -0.437886 0.100463 15 1 0 -1.332860 1.680030 0.354566 16 1 0 1.115036 1.684320 0.379938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381847 0.000000 3 H 1.100267 2.156308 0.000000 4 H 1.097382 2.156549 1.856011 0.000000 5 H 2.158823 1.098535 3.108738 2.496729 0.000000 6 H 2.156250 1.100057 2.488845 3.107715 1.857284 7 C 3.014516 2.680288 3.865435 3.257822 2.679796 8 C 2.904036 2.126336 3.589964 3.554666 2.360843 9 H 3.692347 2.592379 4.402387 4.340103 2.520407 10 H 2.920334 2.374891 3.274121 3.778351 3.010543 11 C 2.669224 3.013716 3.376671 2.669016 3.266158 12 C 2.111769 2.887615 2.392820 2.363471 3.549719 13 H 2.379628 2.910497 2.350262 3.027330 3.774229 14 H 2.565639 3.669162 2.585863 2.517063 4.332810 15 H 3.376491 3.852661 4.112419 3.020663 3.918076 16 H 3.855044 3.396847 4.810203 3.906733 3.044057 6 7 8 9 10 6 H 0.000000 7 C 3.387491 0.000000 8 C 2.409833 1.379952 0.000000 9 H 2.626483 2.153437 1.098858 0.000000 10 H 2.340488 2.169881 1.101066 1.852771 0.000000 11 C 3.858708 1.397171 2.418523 3.408409 2.754615 12 C 3.560502 2.416276 2.819236 3.908956 2.646524 13 H 3.246813 2.756700 2.653576 3.706983 2.061391 14 H 4.364304 3.406169 3.908827 4.991273 3.700125 15 H 4.803461 2.153020 3.396474 4.286307 3.842263 16 H 4.136981 1.101872 2.151057 2.479354 3.117638 11 12 13 14 15 11 C 0.000000 12 C 1.380389 0.000000 13 H 2.172259 1.100070 0.000000 14 H 2.152821 1.099195 1.849889 0.000000 15 H 1.101570 2.152290 3.119109 2.479496 0.000000 16 H 2.152373 3.395069 3.844230 4.284885 2.448032 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 -1.481990 0.598649 -0.262270 2 6 0 -1.397296 -0.780575 -0.253877 3 1 0 -2.083115 1.120862 0.497026 4 1 0 -1.306194 1.160992 -1.188074 5 1 0 -1.153302 -1.331003 -1.172722 6 1 0 -1.923410 -1.362773 0.517079 7 6 0 1.277415 -0.614391 -0.301296 8 6 0 0.486296 -1.386165 0.524999 9 1 0 0.451983 -2.476940 0.396463 10 1 0 0.166604 -1.028585 1.516100 11 6 0 1.180868 0.779435 -0.297801 12 6 0 0.289842 1.426201 0.534810 13 1 0 0.027760 1.028100 1.526265 14 1 0 0.101321 2.501980 0.410758 15 1 0 1.707019 1.345157 -1.083027 16 1 0 1.880522 -1.096715 -1.087266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3591666 3.9176930 2.4931179 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5034274239 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112104861986 A.U. after 17 cycles Convg = 0.5381D-08 -V/T = 1.0021 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 0.002509849 -0.002214652 -0.001223792 2 6 -0.001484842 -0.001202352 -0.001571434 3 1 0.000354297 -0.000124940 -0.000037584 4 1 -0.000136055 0.000796852 -0.002741204 5 1 -0.000360383 0.000051244 -0.002478414 6 1 -0.000272403 0.000108481 0.000177628 7 6 0.003020119 0.000686236 0.002305373 8 6 0.000630730 0.000308056 0.001732914 9 1 -0.000163143 0.000013131 -0.000127225 10 1 0.000492118 0.000396144 0.000049388 11 6 -0.002217067 -0.000026410 0.002338635 12 6 -0.002452873 0.001109306 0.001116852 13 1 0.000259328 0.000018295 0.000154242 14 1 -0.000127306 0.000200542 0.000378802 15 1 -0.000086991 -0.000053561 0.000038027 16 1 0.000034621 -0.000066371 -0.000112208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020119 RMS 0.001221103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003865548 RMS 0.001048226 Search for a saddle point. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.07201 0.01052 0.01206 0.01344 0.02093 Eigenvalues --- 0.02215 0.02736 0.03157 0.03596 0.04071 Eigenvalues --- 0.04814 0.05122 0.05620 0.07435 0.08751 Eigenvalues --- 0.09417 0.10357 0.10386 0.10548 0.10695 Eigenvalues --- 0.11971 0.12149 0.12980 0.13143 0.15652 Eigenvalues --- 0.17988 0.23196 0.33268 0.34887 0.35201 Eigenvalues --- 0.35477 0.35826 0.36124 0.37007 0.37227 Eigenvalues --- 0.37405 0.38559 0.42504 0.56070 0.80494 Eigenvalues --- 0.83496 0.892531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.57115 0.54445 0.24181 0.23605 -0.21664 D4 D8 D15 R1 R15 1 -0.20424 0.14414 -0.13051 -0.11473 0.10948 RFO step: Lambda0=1.594808019D-04 Lambda=-1.11470050D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03887271 RMS(Int)= 0.00085932 Iteration 2 RMS(Cart)= 0.00105855 RMS(Int)= 0.00019616 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00019616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 -0.00197 0.00000 0.00119 0.00119 2.61250 R2 2.07920 -0.00008 0.00000 -0.00034 -0.00034 2.07887 R3 2.07375 0.00129 0.00000 0.00750 0.00754 2.08129 R4 3.99066 0.00361 0.00000 0.02300 0.02295 4.01361 R5 4.49684 -0.00081 0.00000 0.00740 0.00758 4.50443 R6 2.07593 0.00000 0.00000 0.00149 0.00145 2.07738 R7 2.07881 -0.00022 0.00000 0.00018 0.00018 2.07899 R8 4.01819 0.00161 0.00000 -0.03586 -0.03582 3.98237 R9 4.48789 -0.00053 0.00000 0.02783 0.02766 4.51556 R10 5.04371 0.00185 0.00000 0.15283 0.15285 5.19656 R11 4.46631 0.00016 0.00000 0.06972 0.06963 4.53594 R12 5.06408 0.00176 0.00000 0.15002 0.15000 5.21408 R13 4.46135 0.00097 0.00000 0.08799 0.08807 4.54942 R14 2.60773 -0.00003 0.00000 0.00371 0.00373 2.61146 R15 2.64027 0.00387 0.00000 0.00512 0.00512 2.64539 R16 2.08224 -0.00004 0.00000 -0.00031 -0.00031 2.08193 R17 2.07654 -0.00014 0.00000 0.00012 0.00012 2.07666 R18 2.08071 -0.00026 0.00000 -0.00075 -0.00067 2.08005 R19 2.60856 0.00045 0.00000 0.00155 0.00153 2.61008 R20 2.08167 -0.00001 0.00000 0.00109 0.00109 2.08276 R21 2.07883 0.00050 0.00000 0.00596 0.00588 2.08471 R22 2.07718 0.00007 0.00000 -0.00162 -0.00162 2.07555 A1 2.09788 0.00007 0.00000 -0.00662 -0.00689 2.09100 A2 2.10223 -0.00122 0.00000 -0.01511 -0.01545 2.08678 A3 2.01142 0.00090 0.00000 0.00689 0.00659 2.01801 A4 2.10440 -0.00098 0.00000 -0.01622 -0.01677 2.08763 A5 2.09807 0.00028 0.00000 -0.00767 -0.00828 2.08979 A6 2.01223 0.00072 0.00000 0.00228 0.00161 2.01384 A7 2.11393 0.00134 0.00000 0.00506 0.00500 2.11894 A8 2.08989 -0.00070 0.00000 -0.00417 -0.00424 2.08565 A9 2.06723 -0.00067 0.00000 -0.00429 -0.00439 2.06284 A10 2.09789 -0.00017 0.00000 -0.00587 -0.00613 2.09175 A11 2.12211 0.00015 0.00000 -0.00590 -0.00623 2.11588 A12 2.00269 -0.00015 0.00000 -0.00219 -0.00248 2.00021 A13 2.11009 0.00206 0.00000 0.01429 0.01427 2.12436 A14 2.06865 -0.00093 0.00000 -0.00741 -0.00740 2.06125 A15 2.09167 -0.00115 0.00000 -0.00823 -0.00825 2.08343 A16 2.12685 -0.00052 0.00000 -0.02506 -0.02524 2.10162 A17 2.09577 -0.00015 0.00000 0.00211 0.00188 2.09765 A18 1.99877 0.00030 0.00000 0.01067 0.01042 2.00920 D1 2.72515 -0.00008 0.00000 -0.05608 -0.05587 2.66927 D2 -0.00916 -0.00030 0.00000 0.00478 0.00468 -0.00448 D3 -0.00009 0.00042 0.00000 -0.01658 -0.01644 -0.01653 D4 -2.73440 0.00020 0.00000 0.04428 0.04412 -2.69028 D5 2.96530 -0.00029 0.00000 -0.02535 -0.02539 2.93991 D6 -0.56219 -0.00083 0.00000 -0.06858 -0.06864 -0.63083 D7 -0.00694 -0.00002 0.00000 -0.00138 -0.00145 -0.00839 D8 2.74876 -0.00055 0.00000 -0.04461 -0.04471 2.70405 D9 0.00069 -0.00018 0.00000 -0.00253 -0.00266 -0.00197 D10 -2.96960 0.00006 0.00000 0.00730 0.00720 -2.96240 D11 2.97507 -0.00046 0.00000 -0.02621 -0.02630 2.94877 D12 0.00478 -0.00022 0.00000 -0.01638 -0.01644 -0.01166 D13 0.57053 0.00079 0.00000 0.04414 0.04397 0.61450 D14 -2.96176 -0.00029 0.00000 0.00932 0.00937 -2.95239 D15 -2.74460 0.00058 0.00000 0.03430 0.03411 -2.71050 D16 0.00629 -0.00050 0.00000 -0.00052 -0.00049 0.00580 Item Value Threshold Converged? Maximum Force 0.003866 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.116209 0.001800 NO RMS Displacement 0.039261 0.001200 NO Predicted change in Energy=-5.212910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780180 -1.008659 -1.633448 2 6 0 0.602245 -1.005338 -1.622128 3 1 0 -1.325101 -1.963105 -1.585577 4 1 0 -1.321740 -0.174195 -2.106096 5 1 0 1.147376 -0.178066 -2.098494 6 1 0 1.149737 -1.957628 -1.561005 7 6 0 0.589898 0.710106 0.453644 8 6 0 1.307518 -0.459087 0.287126 9 1 0 2.390743 -0.415090 0.107370 10 1 0 0.950923 -1.412240 0.706541 11 6 0 -0.809953 0.714280 0.445502 12 6 0 -1.538527 -0.445768 0.268937 13 1 0 -1.176143 -1.401486 0.684017 14 1 0 -2.620887 -0.396144 0.089008 15 1 0 -1.325992 1.687489 0.409488 16 1 0 1.113511 1.678555 0.412408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382475 0.000000 3 H 1.100089 2.152514 0.000000 4 H 1.101370 2.150986 1.863102 0.000000 5 H 2.149797 1.099305 3.092344 2.469131 0.000000 6 H 2.151829 1.100154 2.474966 3.096120 1.858962 7 C 3.031043 2.692904 3.869328 3.314909 2.759174 8 C 2.889484 2.107381 3.563674 3.566746 2.407447 9 H 3.665723 2.557007 4.366912 4.328972 2.543222 10 H 2.938562 2.389529 3.276820 3.822131 3.070831 11 C 2.700266 3.037513 3.399860 2.749903 3.331566 12 C 2.123912 2.910695 2.405636 2.400319 3.590329 13 H 2.383640 2.939031 2.342789 3.051585 3.825946 14 H 2.594268 3.699686 2.634134 2.560375 4.362628 15 H 3.426472 3.885470 4.160183 3.129544 3.985953 16 H 3.872042 3.406466 4.816685 3.963078 3.122950 6 7 8 9 10 6 H 0.000000 7 C 3.389548 0.000000 8 C 2.384557 1.381925 0.000000 9 H 2.589014 2.151515 1.098921 0.000000 10 H 2.340671 2.167636 1.100713 1.851053 0.000000 11 C 3.873699 1.399881 2.426016 3.410904 2.773250 12 C 3.586247 2.429064 2.846133 3.932710 2.706091 13 H 3.280112 2.762389 2.685928 3.745421 2.127213 14 H 4.402087 3.415536 3.933900 5.011700 3.764522 15 H 4.826899 2.151246 3.399725 4.280915 3.857577 16 H 4.137329 1.101710 2.150080 2.471380 3.109013 11 12 13 14 15 11 C 0.000000 12 C 1.381197 0.000000 13 H 2.160428 1.103181 0.000000 14 H 2.153976 1.098335 1.857964 0.000000 15 H 1.102147 2.148420 3.104768 2.474063 0.000000 16 H 2.151891 3.400975 3.847459 4.284237 2.439521 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 1.386729 -0.806969 -0.247869 2 6 0 1.501856 0.570703 -0.250111 3 1 0 1.895568 -1.396936 0.528802 4 1 0 1.183393 -1.336813 -1.191763 5 1 0 1.404927 1.122356 -1.196025 6 1 0 2.098620 1.069686 0.527852 7 6 0 -1.180700 0.803616 -0.287193 8 6 0 -0.256411 1.443593 0.516448 9 1 0 -0.045654 2.511326 0.364280 10 1 0 -0.019545 1.068762 1.523902 11 6 0 -1.304559 -0.590774 -0.288719 12 6 0 -0.509976 -1.391212 0.508553 13 1 0 -0.202622 -1.050524 1.511785 14 1 0 -0.499953 -2.479741 0.362453 15 1 0 -1.930997 -1.055461 -1.067416 16 1 0 -1.705369 1.373602 -1.070521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3467409 3.8860885 2.4583041 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1956398253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111822004077 A.U. after 17 cycles Convg = 0.7193D-08 -V/T = 1.0021 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 -0.003808006 0.001102786 0.000276043 2 6 0.002291295 -0.000749227 0.001444675 3 1 -0.000528070 0.000523454 0.000669925 4 1 -0.000132007 -0.001219797 0.000328197 5 1 0.000758498 0.000356434 0.000437032 6 1 0.000437224 -0.000118000 -0.000008368 7 6 -0.005159287 0.001038894 -0.000255213 8 6 -0.000212893 -0.001073763 -0.001359826 9 1 0.000372315 0.000031308 0.000312018 10 1 -0.000687117 -0.000164534 -0.000923063 11 6 0.003867944 0.002728904 0.000242189 12 6 0.003512181 -0.003135881 0.000387760 13 1 -0.001053767 0.000523190 -0.001481234 14 1 0.000222865 -0.000258222 -0.000532903 15 1 0.000127920 0.000205984 0.000046412 16 1 -0.000009095 0.000208469 0.000416358 ------------------------------------------------------------------- Cartesian Forces: Max 0.005159287 RMS 0.001505861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005397411 RMS 0.001297108 Search for a saddle point. Step number 14 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.07437 0.00749 0.01206 0.01402 0.02095 Eigenvalues --- 0.02216 0.02728 0.03161 0.03701 0.04065 Eigenvalues --- 0.04799 0.05126 0.05609 0.07407 0.08697 Eigenvalues --- 0.09349 0.10356 0.10387 0.10540 0.10766 Eigenvalues --- 0.11963 0.12131 0.12919 0.13338 0.15599 Eigenvalues --- 0.17989 0.23209 0.33281 0.34837 0.35231 Eigenvalues --- 0.35479 0.35828 0.36121 0.37013 0.37222 Eigenvalues --- 0.37371 0.38569 0.42532 0.56161 0.80475 Eigenvalues --- 0.83509 0.892441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.56558 0.53979 0.25213 0.24382 -0.22246 D4 D8 D15 R1 R15 1 -0.21224 0.15445 -0.13803 -0.11494 0.11222 RFO step: Lambda0=9.065705246D-05 Lambda=-4.92837232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02315629 RMS(Int)= 0.00025903 Iteration 2 RMS(Cart)= 0.00042660 RMS(Int)= 0.00008200 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61250 0.00319 0.00000 0.00152 0.00158 2.61408 R2 2.07887 -0.00016 0.00000 0.00144 0.00144 2.08031 R3 2.08129 -0.00120 0.00000 -0.00591 -0.00594 2.07535 R4 4.01361 -0.00296 0.00000 -0.01613 -0.01603 3.99758 R5 4.50443 -0.00016 0.00000 0.00124 0.00118 4.50561 R6 2.07738 0.00099 0.00000 0.00169 0.00164 2.07902 R7 2.07899 0.00032 0.00000 0.00097 0.00097 2.07996 R8 3.98237 0.00007 0.00000 0.05154 0.05168 4.03405 R9 4.51556 -0.00048 0.00000 -0.01881 -0.01904 4.49652 R10 5.19656 0.00101 0.00000 0.05368 0.05357 5.25013 R11 4.53594 -0.00010 0.00000 0.03151 0.03162 4.56756 R12 5.21408 0.00077 0.00000 0.03789 0.03776 5.25184 R13 4.54942 -0.00151 0.00000 0.00942 0.00960 4.55902 R14 2.61146 0.00107 0.00000 -0.00146 -0.00141 2.61005 R15 2.64539 -0.00540 0.00000 -0.00815 -0.00820 2.63719 R16 2.08193 0.00016 0.00000 0.00098 0.00098 2.08290 R17 2.07666 0.00032 0.00000 -0.00026 -0.00026 2.07640 R18 2.08005 0.00024 0.00000 0.00325 0.00335 2.08340 R19 2.61008 0.00078 0.00000 0.00165 0.00167 2.61176 R20 2.08276 0.00012 0.00000 -0.00076 -0.00076 2.08200 R21 2.08471 -0.00128 0.00000 -0.00502 -0.00500 2.07971 R22 2.07555 -0.00014 0.00000 0.00189 0.00189 2.07744 A1 2.09100 0.00079 0.00000 0.00006 0.00003 2.09103 A2 2.08678 0.00059 0.00000 0.01439 0.01445 2.10123 A3 2.01801 -0.00072 0.00000 -0.01353 -0.01356 2.00445 A4 2.08763 -0.00016 0.00000 0.01350 0.01352 2.10115 A5 2.08979 0.00047 0.00000 0.00343 0.00328 2.09307 A6 2.01384 -0.00022 0.00000 -0.00703 -0.00720 2.00665 A7 2.11894 -0.00229 0.00000 -0.00186 -0.00199 2.11694 A8 2.08565 0.00121 0.00000 0.00194 0.00191 2.08756 A9 2.06284 0.00112 0.00000 0.00361 0.00356 2.06639 A10 2.09175 0.00012 0.00000 0.00507 0.00502 2.09678 A11 2.11588 -0.00025 0.00000 -0.00325 -0.00337 2.11252 A12 2.00021 0.00021 0.00000 0.00514 0.00509 2.00530 A13 2.12436 -0.00335 0.00000 -0.01213 -0.01221 2.11215 A14 2.06125 0.00142 0.00000 0.00644 0.00647 2.06772 A15 2.08343 0.00194 0.00000 0.00614 0.00617 2.08960 A16 2.10162 0.00157 0.00000 0.02099 0.02095 2.12257 A17 2.09765 -0.00020 0.00000 -0.00542 -0.00544 2.09221 A18 2.00920 -0.00084 0.00000 -0.01182 -0.01184 1.99736 D1 2.66927 0.00084 0.00000 0.02134 0.02138 2.69065 D2 -0.00448 0.00069 0.00000 -0.00049 -0.00052 -0.00500 D3 -0.01653 -0.00059 0.00000 0.02253 0.02258 0.00605 D4 -2.69028 -0.00074 0.00000 0.00070 0.00068 -2.68960 D5 2.93991 0.00056 0.00000 0.01040 0.01037 2.95028 D6 -0.63083 0.00082 0.00000 0.03051 0.03031 -0.60052 D7 -0.00839 0.00017 0.00000 -0.01240 -0.01238 -0.02077 D8 2.70405 0.00043 0.00000 0.00771 0.00756 2.71162 D9 -0.00197 0.00032 0.00000 0.00145 0.00138 -0.00059 D10 -2.96240 0.00003 0.00000 -0.00209 -0.00208 -2.96449 D11 2.94877 0.00073 0.00000 0.02379 0.02369 2.97247 D12 -0.01166 0.00044 0.00000 0.02026 0.02023 0.00857 D13 0.61450 -0.00071 0.00000 0.00094 0.00102 0.61552 D14 -2.95239 0.00052 0.00000 0.00827 0.00831 -2.94408 D15 -2.71050 -0.00048 0.00000 0.00452 0.00453 -2.70597 D16 0.00580 0.00075 0.00000 0.01185 0.01181 0.01761 Item Value Threshold Converged? Maximum Force 0.005397 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.055054 0.001800 NO RMS Displacement 0.023424 0.001200 NO Predicted change in Energy=-2.043505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793551 -1.002532 -1.643600 2 6 0 0.589640 -1.015847 -1.631438 3 1 0 -1.350493 -1.949930 -1.579377 4 1 0 -1.337031 -0.179588 -2.126817 5 1 0 1.158181 -0.199234 -2.100781 6 1 0 1.128859 -1.972163 -1.552914 7 6 0 0.591672 0.722250 0.459228 8 6 0 1.312228 -0.444475 0.294301 9 1 0 2.397416 -0.403664 0.126903 10 1 0 0.939420 -1.403592 0.690009 11 6 0 -0.803814 0.720208 0.447037 12 6 0 -1.512745 -0.452663 0.268320 13 1 0 -1.156384 -1.410198 0.677365 14 1 0 -2.594392 -0.414769 0.075605 15 1 0 -1.330174 1.687449 0.411910 16 1 0 1.114596 1.692374 0.441541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383309 0.000000 3 H 1.100850 2.153913 0.000000 4 H 1.098229 2.157960 1.853101 0.000000 5 H 2.159528 1.100172 3.103263 2.495425 0.000000 6 H 2.155010 1.100665 2.479593 3.102145 1.855881 7 C 3.052148 2.718799 3.881812 3.349752 2.779157 8 C 2.915681 2.134729 3.587081 3.598687 2.412528 9 H 3.698053 2.595107 4.398767 4.367557 2.557356 10 H 2.934241 2.379455 3.269908 3.822947 3.047432 11 C 2.709004 3.045597 3.396299 2.778251 3.344574 12 C 2.115427 2.888993 2.383719 2.417049 3.579205 13 H 2.384264 2.921418 2.328491 3.067649 3.813363 14 H 2.558155 3.662424 2.577396 2.546945 4.343375 15 H 3.427693 3.894709 4.146825 3.151350 4.008128 16 H 3.905299 3.450693 4.840160 4.013873 3.169145 6 7 8 9 10 6 H 0.000000 7 C 3.405459 0.000000 8 C 2.404092 1.381177 0.000000 9 H 2.625112 2.153796 1.098782 0.000000 10 H 2.321609 2.166424 1.102486 1.855451 0.000000 11 C 3.870904 1.395540 2.420217 3.407851 2.758337 12 C 3.550190 2.417734 2.825104 3.913025 2.663681 13 H 3.242266 2.765975 2.678321 3.734383 2.095852 14 H 4.352028 3.404553 3.912849 4.992084 3.720630 15 H 4.827021 2.151125 3.397237 4.283563 3.844857 16 H 4.172156 1.102226 2.151014 2.477499 3.110856 11 12 13 14 15 11 C 0.000000 12 C 1.382082 0.000000 13 H 2.171632 1.100537 0.000000 14 H 2.152278 1.099333 1.849556 0.000000 15 H 1.101746 2.152680 3.113854 2.476019 0.000000 16 H 2.150682 3.396191 3.852131 4.281419 2.444954 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 -1.504562 0.588463 -0.255035 2 6 0 -1.406302 -0.791330 -0.247292 3 1 0 -2.085279 1.100106 0.527819 4 1 0 -1.404762 1.147313 -1.195159 5 1 0 -1.221589 -1.341345 -1.182034 6 1 0 -1.904503 -1.372840 0.543344 7 6 0 1.305529 -0.602158 -0.292656 8 6 0 0.499289 -1.387215 0.508164 9 1 0 0.470738 -2.476053 0.363456 10 1 0 0.182052 -1.043222 1.506415 11 6 0 1.196794 0.789133 -0.288355 12 6 0 0.275626 1.428999 0.519215 13 1 0 0.020946 1.046390 1.519181 14 1 0 0.073429 2.500177 0.376987 15 1 0 1.736478 1.360532 -1.060422 16 1 0 1.934250 -1.076407 -1.063824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777353 3.8442572 2.4519771 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1387581794 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111744933802 A.U. after 17 cycles Convg = 0.4575D-08 -V/T = 1.0021 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 0.002000943 -0.001874425 0.000508590 2 6 -0.000320123 -0.000160700 -0.000702405 3 1 0.000171917 -0.000078005 0.000159071 4 1 0.000071867 0.001306063 0.000429733 5 1 -0.000736853 0.000020244 0.000667933 6 1 -0.000204263 0.000359549 0.000572878 7 6 0.003135281 0.000531497 0.000507186 8 6 -0.000799213 -0.000969505 0.000312472 9 1 -0.000292216 -0.000112582 -0.000175398 10 1 0.000611788 0.000809905 -0.001015632 11 6 -0.002086414 -0.000870203 0.000013451 12 6 -0.002064913 0.000800844 -0.000668051 13 1 0.000836488 0.000153361 -0.000633717 14 1 -0.000187381 0.000191070 0.000491148 15 1 -0.000095872 -0.000036278 -0.000076007 16 1 -0.000041038 -0.000070832 -0.000391252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003135281 RMS 0.000891572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002997837 RMS 0.000750182 Search for a saddle point. Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.07975 0.00444 0.01206 0.01434 0.02101 Eigenvalues --- 0.02219 0.02736 0.03162 0.03847 0.04077 Eigenvalues --- 0.04806 0.05107 0.05658 0.07398 0.08954 Eigenvalues --- 0.09376 0.10364 0.10488 0.10534 0.11142 Eigenvalues --- 0.11980 0.12223 0.12960 0.14060 0.15737 Eigenvalues --- 0.17999 0.23468 0.33399 0.34906 0.35220 Eigenvalues --- 0.35526 0.35851 0.36124 0.37007 0.37257 Eigenvalues --- 0.37410 0.38727 0.42918 0.56391 0.80518 Eigenvalues --- 0.83522 0.894291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.58231 0.52705 0.25777 0.24572 -0.20083 D4 D8 D15 R15 R1 1 -0.19137 0.14543 -0.12056 0.11693 -0.11603 RFO step: Lambda0=1.910189728D-05 Lambda=-1.60579192D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01079819 RMS(Int)= 0.00005352 Iteration 2 RMS(Cart)= 0.00008270 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61408 -0.00165 0.00000 -0.00057 -0.00056 2.61351 R2 2.08031 -0.00001 0.00000 -0.00081 -0.00081 2.07950 R3 2.07535 0.00126 0.00000 0.00262 0.00261 2.07796 R4 3.99758 0.00214 0.00000 0.00770 0.00772 4.00530 R5 4.50561 -0.00111 0.00000 -0.01093 -0.01096 4.49464 R6 2.07902 -0.00084 0.00000 -0.00100 -0.00101 2.07802 R7 2.07996 -0.00037 0.00000 -0.00041 -0.00041 2.07954 R8 4.03405 -0.00097 0.00000 -0.02468 -0.02466 4.00939 R9 4.49652 -0.00073 0.00000 -0.00175 -0.00178 4.49474 R10 5.25013 -0.00054 0.00000 -0.03926 -0.03928 5.21085 R11 4.56756 -0.00076 0.00000 -0.02486 -0.02483 4.54273 R12 5.25184 -0.00013 0.00000 -0.02907 -0.02909 5.22276 R13 4.55902 0.00047 0.00000 -0.01670 -0.01668 4.54234 R14 2.61005 0.00000 0.00000 0.00092 0.00093 2.61098 R15 2.63719 0.00300 0.00000 0.00288 0.00287 2.64005 R16 2.08290 -0.00008 0.00000 -0.00062 -0.00062 2.08228 R17 2.07640 -0.00027 0.00000 0.00031 0.00031 2.07671 R18 2.08340 -0.00095 0.00000 -0.00256 -0.00255 2.08085 R19 2.61176 0.00032 0.00000 -0.00067 -0.00066 2.61109 R20 2.08200 0.00002 0.00000 0.00020 0.00020 2.08220 R21 2.07971 0.00041 0.00000 0.00122 0.00123 2.08095 R22 2.07744 0.00010 0.00000 -0.00079 -0.00079 2.07665 A1 2.09103 0.00018 0.00000 0.00258 0.00257 2.09360 A2 2.10123 -0.00097 0.00000 -0.00492 -0.00491 2.09632 A3 2.00445 0.00065 0.00000 0.00569 0.00567 2.01012 A4 2.10115 -0.00025 0.00000 -0.00350 -0.00349 2.09766 A5 2.09307 0.00030 0.00000 0.00019 0.00018 2.09325 A6 2.00665 0.00037 0.00000 0.00271 0.00270 2.00934 A7 2.11694 0.00017 0.00000 -0.00147 -0.00149 2.11545 A8 2.08756 -0.00008 0.00000 0.00032 0.00031 2.08787 A9 2.06639 -0.00012 0.00000 -0.00016 -0.00017 2.06622 A10 2.09678 -0.00007 0.00000 -0.00250 -0.00250 2.09427 A11 2.11252 0.00047 0.00000 0.00396 0.00395 2.11646 A12 2.00530 -0.00033 0.00000 -0.00315 -0.00315 2.00215 A13 2.11215 0.00106 0.00000 0.00280 0.00279 2.11494 A14 2.06772 -0.00037 0.00000 -0.00130 -0.00129 2.06643 A15 2.08960 -0.00070 0.00000 -0.00135 -0.00134 2.08826 A16 2.12257 -0.00092 0.00000 -0.00706 -0.00706 2.11551 A17 2.09221 0.00008 0.00000 0.00262 0.00262 2.09483 A18 1.99736 0.00055 0.00000 0.00511 0.00512 2.00247 D1 2.69065 0.00060 0.00000 -0.00017 -0.00017 2.69049 D2 -0.00500 -0.00057 0.00000 0.00070 0.00070 -0.00430 D3 0.00605 0.00079 0.00000 -0.00998 -0.00999 -0.00393 D4 -2.68960 -0.00038 0.00000 -0.00912 -0.00912 -2.69872 D5 2.95028 -0.00036 0.00000 -0.00086 -0.00086 2.94942 D6 -0.60052 -0.00024 0.00000 -0.00642 -0.00644 -0.60696 D7 -0.02077 -0.00013 0.00000 0.00820 0.00821 -0.01257 D8 2.71162 -0.00002 0.00000 0.00264 0.00262 2.71424 D9 -0.00059 -0.00029 0.00000 0.00030 0.00030 -0.00029 D10 -2.96449 -0.00014 0.00000 -0.00052 -0.00051 -2.96499 D11 2.97247 -0.00050 0.00000 -0.00860 -0.00861 2.96386 D12 0.00857 -0.00036 0.00000 -0.00942 -0.00942 -0.00084 D13 0.61552 0.00018 0.00000 -0.00973 -0.00970 0.60582 D14 -2.94408 -0.00049 0.00000 -0.00661 -0.00660 -2.95068 D15 -2.70597 0.00007 0.00000 -0.00889 -0.00887 -2.71484 D16 0.01761 -0.00060 0.00000 -0.00576 -0.00577 0.01184 Item Value Threshold Converged? Maximum Force 0.002998 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.030222 0.001800 NO RMS Displacement 0.010762 0.001200 NO Predicted change in Energy=-7.112263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786976 -1.005798 -1.639250 2 6 0 0.595976 -1.012203 -1.628156 3 1 0 -1.341316 -1.954580 -1.580483 4 1 0 -1.331003 -0.174710 -2.110916 5 1 0 1.156474 -0.188696 -2.093864 6 1 0 1.140142 -1.966000 -1.556473 7 6 0 0.590193 0.718689 0.454541 8 6 0 1.306523 -0.451373 0.290727 9 1 0 2.391539 -0.412029 0.120803 10 1 0 0.937786 -1.408146 0.692129 11 6 0 -0.806825 0.719601 0.444285 12 6 0 -1.521624 -0.449894 0.269571 13 1 0 -1.158216 -1.406821 0.675581 14 1 0 -2.604177 -0.410297 0.084828 15 1 0 -1.329970 1.688678 0.408423 16 1 0 1.114901 1.687203 0.425548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383011 0.000000 3 H 1.100424 2.154866 0.000000 4 H 1.099610 2.155853 1.857257 0.000000 5 H 2.156694 1.099639 3.101751 2.487575 0.000000 6 H 2.154675 1.100447 2.481601 3.102045 1.856842 7 C 3.042106 2.708071 3.875360 3.327270 2.763763 8 C 2.900851 2.121679 3.573809 3.577846 2.403703 9 H 3.681481 2.577424 4.382698 4.346747 2.545586 10 H 2.927800 2.378514 3.264607 3.811277 3.049038 11 C 2.705275 3.043355 3.396558 2.757464 3.334929 12 C 2.119512 2.898584 2.391503 2.403910 3.581376 13 H 2.378462 2.922348 2.328817 3.051642 3.809389 14 H 2.574740 3.679346 2.598632 2.549071 4.351816 15 H 3.427537 3.892516 4.150808 3.133574 3.996046 16 H 3.890088 3.431294 4.829053 3.985326 3.141364 6 7 8 9 10 6 H 0.000000 7 C 3.399143 0.000000 8 C 2.394562 1.381669 0.000000 9 H 2.606544 2.152847 1.098946 0.000000 10 H 2.325588 2.168109 1.101138 1.852582 0.000000 11 C 3.873779 1.397057 2.420951 3.408043 2.762680 12 C 3.566232 2.420655 2.828226 3.916172 2.673106 13 H 3.252260 2.761085 2.671316 3.728022 2.096068 14 H 4.374243 3.408122 3.916332 4.995845 3.729613 15 H 4.828969 2.151751 3.397760 4.283144 3.848835 16 H 4.156313 1.101897 2.151373 2.475773 3.111852 11 12 13 14 15 11 C 0.000000 12 C 1.381731 0.000000 13 H 2.167636 1.101189 0.000000 14 H 2.153218 1.098917 1.852796 0.000000 15 H 1.101852 2.151628 3.111750 2.476693 0.000000 16 H 2.151659 3.397466 3.847410 4.283355 2.444932 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 -1.456314 0.686607 -0.253638 2 6 0 -1.453202 -0.696396 -0.249962 3 1 0 -2.005428 1.236896 0.525200 4 1 0 -1.301322 1.236097 -1.193415 5 1 0 -1.299531 -1.251468 -1.186704 6 1 0 -1.996603 -1.244672 0.534316 7 6 0 1.254566 -0.693318 -0.290354 8 6 0 0.391906 -1.413530 0.513462 9 1 0 0.283128 -2.497588 0.369697 10 1 0 0.104323 -1.050449 1.512448 11 6 0 1.248674 0.703726 -0.289144 12 6 0 0.379441 1.414667 0.515950 13 1 0 0.094553 1.045595 1.513569 14 1 0 0.261644 2.498208 0.375654 15 1 0 1.829531 1.230877 -1.062962 16 1 0 1.839277 -1.214033 -1.065690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3706193 3.8629839 2.4580233 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2041166117 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111668915476 A.U. after 13 cycles Convg = 0.5638D-08 -V/T = 1.0021 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 0.000099861 -0.000361644 0.000090746 2 6 0.000053182 -0.000428669 0.000136795 3 1 0.000072952 0.000073777 0.000179445 4 1 0.000149342 0.000099414 0.000036631 5 1 -0.000261277 0.000149446 0.000138118 6 1 -0.000080381 0.000090923 0.000167191 7 6 0.000437769 0.000248926 0.000170829 8 6 0.000122196 -0.000263628 -0.000111322 9 1 -0.000022267 -0.000015093 0.000031043 10 1 -0.000042798 0.000202571 -0.000528765 11 6 -0.000406766 0.000245434 0.000277480 12 6 -0.000105786 -0.000251437 -0.000077154 13 1 -0.000012609 0.000172152 -0.000534379 14 1 0.000006174 0.000017344 0.000065011 15 1 -0.000008678 0.000010786 -0.000029012 16 1 -0.000000913 0.000009699 -0.000012655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534379 RMS 0.000203673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000577021 RMS 0.000184122 Search for a saddle point. Step number 16 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 Eigenvalues --- -0.08444 0.00933 0.01188 0.01335 0.02099 Eigenvalues --- 0.02217 0.02744 0.02782 0.03787 0.04076 Eigenvalues --- 0.04775 0.04879 0.05522 0.07341 0.09034 Eigenvalues --- 0.09400 0.10341 0.10532 0.10543 0.11150 Eigenvalues --- 0.11957 0.12236 0.12928 0.14012 0.15593 Eigenvalues --- 0.18003 0.23484 0.33423 0.34886 0.35228 Eigenvalues --- 0.35531 0.35858 0.36125 0.37004 0.37267 Eigenvalues --- 0.37387 0.38777 0.42986 0.56339 0.80527 Eigenvalues --- 0.83531 0.894191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.58142 0.51205 0.27474 0.25804 -0.20348 D4 D8 D15 R15 R1 1 -0.19591 0.15562 -0.12399 0.12304 -0.11849 RFO step: Lambda0=1.013741870D-06 Lambda=-1.93715231D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365037 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61351 -0.00037 0.00000 -0.00005 -0.00005 2.61346 R2 2.07950 -0.00009 0.00000 -0.00028 -0.00028 2.07922 R3 2.07796 0.00002 0.00000 -0.00024 -0.00024 2.07772 R4 4.00530 0.00025 0.00000 -0.00598 -0.00598 3.99932 R5 4.49464 -0.00054 0.00000 -0.01268 -0.01268 4.48197 R6 2.07802 -0.00007 0.00000 0.00001 0.00001 2.07802 R7 2.07954 -0.00011 0.00000 -0.00042 -0.00042 2.07912 R8 4.00939 0.00005 0.00000 -0.00334 -0.00333 4.00606 R9 4.49474 -0.00053 0.00000 -0.01412 -0.01412 4.48062 R10 5.21085 0.00020 0.00000 0.00007 0.00006 5.21091 R11 4.54273 -0.00017 0.00000 -0.00829 -0.00829 4.53444 R12 5.22276 0.00009 0.00000 -0.00814 -0.00814 5.21462 R13 4.54234 -0.00007 0.00000 -0.00558 -0.00557 4.53677 R14 2.61098 0.00023 0.00000 0.00032 0.00032 2.61130 R15 2.64005 0.00058 0.00000 0.00118 0.00118 2.64123 R16 2.08228 0.00001 0.00000 -0.00008 -0.00008 2.08220 R17 2.07671 -0.00003 0.00000 -0.00035 -0.00035 2.07635 R18 2.08085 -0.00012 0.00000 -0.00013 -0.00013 2.08072 R19 2.61109 0.00028 0.00000 0.00034 0.00034 2.61144 R20 2.08220 0.00001 0.00000 -0.00011 -0.00011 2.08208 R21 2.08095 -0.00011 0.00000 -0.00041 -0.00041 2.08054 R22 2.07665 -0.00002 0.00000 -0.00004 -0.00004 2.07662 A1 2.09360 0.00013 0.00000 -0.00030 -0.00030 2.09330 A2 2.09632 -0.00030 0.00000 -0.00248 -0.00248 2.09384 A3 2.01012 0.00022 0.00000 0.00238 0.00238 2.01250 A4 2.09766 -0.00036 0.00000 -0.00324 -0.00324 2.09442 A5 2.09325 0.00018 0.00000 0.00059 0.00059 2.09384 A6 2.00934 0.00026 0.00000 0.00260 0.00260 2.01194 A7 2.11545 -0.00002 0.00000 0.00013 0.00013 2.11558 A8 2.08787 0.00001 0.00000 0.00019 0.00019 2.08806 A9 2.06622 0.00000 0.00000 -0.00013 -0.00013 2.06610 A10 2.09427 0.00003 0.00000 0.00099 0.00099 2.09527 A11 2.11646 -0.00004 0.00000 -0.00143 -0.00144 2.11503 A12 2.00215 0.00000 0.00000 0.00131 0.00131 2.00346 A13 2.11494 0.00007 0.00000 0.00032 0.00032 2.11525 A14 2.06643 -0.00003 0.00000 -0.00025 -0.00025 2.06618 A15 2.08826 -0.00004 0.00000 -0.00027 -0.00027 2.08799 A16 2.11551 0.00006 0.00000 -0.00015 -0.00015 2.11536 A17 2.09483 -0.00007 0.00000 -0.00054 -0.00054 2.09429 A18 2.00247 -0.00003 0.00000 0.00023 0.00023 2.00271 D1 2.69049 0.00026 0.00000 0.00180 0.00180 2.69229 D2 -0.00430 -0.00001 0.00000 0.00128 0.00128 -0.00302 D3 -0.00393 0.00006 0.00000 0.00221 0.00221 -0.00172 D4 -2.69872 -0.00021 0.00000 0.00169 0.00169 -2.69703 D5 2.94942 0.00002 0.00000 0.00116 0.00116 2.95058 D6 -0.60696 -0.00003 0.00000 0.00393 0.00392 -0.60304 D7 -0.01257 0.00003 0.00000 -0.00012 -0.00012 -0.01268 D8 2.71424 -0.00001 0.00000 0.00264 0.00264 2.71688 D9 -0.00029 0.00000 0.00000 -0.00001 -0.00001 -0.00030 D10 -2.96499 0.00002 0.00000 0.00129 0.00129 -2.96371 D11 2.96386 -0.00001 0.00000 0.00129 0.00129 2.96515 D12 -0.00084 0.00001 0.00000 0.00259 0.00259 0.00174 D13 0.60582 0.00005 0.00000 -0.00021 -0.00021 0.60561 D14 -2.95068 -0.00004 0.00000 -0.00143 -0.00143 -2.95211 D15 -2.71484 0.00004 0.00000 -0.00152 -0.00152 -2.71636 D16 0.01184 -0.00006 0.00000 -0.00274 -0.00274 0.00910 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.010667 0.001800 NO RMS Displacement 0.003649 0.001200 NO Predicted change in Energy=-9.182629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787802 -1.009010 -1.637213 2 6 0 0.595133 -1.012605 -1.626265 3 1 0 -1.339845 -1.958973 -1.578657 4 1 0 -1.331136 -0.178001 -2.109519 5 1 0 1.150830 -0.185417 -2.091211 6 1 0 1.141707 -1.964884 -1.556166 7 6 0 0.591473 0.719054 0.455089 8 6 0 1.307814 -0.450973 0.289641 9 1 0 2.392941 -0.412635 0.121410 10 1 0 0.935707 -1.408219 0.686596 11 6 0 -0.806164 0.720354 0.444136 12 6 0 -1.521653 -0.448580 0.267076 13 1 0 -1.158827 -1.406180 0.671426 14 1 0 -2.604294 -0.407513 0.083283 15 1 0 -1.328756 1.689666 0.408410 16 1 0 1.116298 1.687543 0.429257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382984 0.000000 3 H 1.100277 2.154534 0.000000 4 H 1.099482 2.154208 1.858428 0.000000 5 H 2.154695 1.099642 3.100269 2.482044 0.000000 6 H 2.154825 1.100224 2.481661 3.100662 1.858187 7 C 3.044065 2.707526 3.877879 3.328415 2.759456 8 C 2.900996 2.119916 3.574171 3.576946 2.400755 9 H 3.683143 2.578070 4.383501 4.347510 2.547580 10 H 2.920606 2.371040 3.257735 3.803982 3.042653 11 C 2.706113 3.041931 3.399309 2.757497 3.328398 12 C 2.116349 2.895453 2.391876 2.399523 3.573925 13 H 2.371754 2.917304 2.324054 3.044959 3.802228 14 H 2.573236 3.677639 2.601520 2.545975 4.344963 15 H 3.429294 3.891469 4.154652 3.134989 3.989034 16 H 3.894521 3.433305 4.833367 3.989432 3.140372 6 7 8 9 10 6 H 0.000000 7 C 3.398740 0.000000 8 C 2.393016 1.381840 0.000000 9 H 2.605633 2.153451 1.098759 0.000000 10 H 2.319977 2.167345 1.101071 1.853147 0.000000 11 C 3.873747 1.397680 2.421730 3.409119 2.761110 12 C 3.566073 2.421574 2.829558 3.917468 2.671241 13 H 3.250658 2.761696 2.672545 3.728901 2.094590 14 H 4.375583 3.408859 3.917788 4.997383 3.727869 15 H 4.828922 2.152102 3.398227 4.284048 3.847347 16 H 4.157256 1.101853 2.151609 2.476961 3.111684 11 12 13 14 15 11 C 0.000000 12 C 1.381913 0.000000 13 H 2.167528 1.100972 0.000000 14 H 2.153038 1.098898 1.852734 0.000000 15 H 1.101792 2.151577 3.111642 2.476059 0.000000 16 H 2.152100 3.398251 3.847851 4.283896 2.445144 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 -1.464697 0.669495 -0.252617 2 6 0 -1.442742 -0.713314 -0.251637 3 1 0 -2.023018 1.210343 0.526082 4 1 0 -1.315249 1.220485 -1.192265 5 1 0 -1.277494 -1.261271 -1.190598 6 1 0 -1.981068 -1.270962 0.529213 7 6 0 1.264315 -0.678673 -0.288167 8 6 0 0.407857 -1.409843 0.512676 9 1 0 0.313533 -2.495236 0.370212 10 1 0 0.110033 -1.047356 1.508799 11 6 0 1.240745 0.718808 -0.287275 12 6 0 0.359685 1.419305 0.514423 13 1 0 0.075735 1.046952 1.510849 14 1 0 0.230361 2.501453 0.373686 15 1 0 1.816777 1.252848 -1.059889 16 1 0 1.859416 -1.191924 -1.060508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3722764 3.8660755 2.4576571 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2216249127 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658652724 A.U. after 12 cycles Convg = 0.4655D-08 -V/T = 1.0021 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 -0.000278374 -0.000092895 0.000335523 2 6 0.000587977 -0.000057586 0.000114891 3 1 -0.000062457 0.000064161 0.000101351 4 1 -0.000107888 0.000036810 -0.000179829 5 1 0.000005251 -0.000010896 -0.000044951 6 1 0.000017302 0.000027538 0.000045709 7 6 -0.000482978 0.000315880 0.000221382 8 6 -0.000469079 -0.000428350 -0.000305192 9 1 0.000013158 0.000005595 0.000013970 10 1 0.000163413 0.000118095 -0.000120714 11 6 0.000642877 0.000321395 0.000125643 12 6 0.000052316 -0.000387800 -0.000221089 13 1 -0.000050545 0.000051955 -0.000160572 14 1 -0.000019630 -0.000006129 0.000028312 15 1 -0.000003683 0.000035553 0.000062825 16 1 -0.000007662 0.000006675 -0.000017260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642877 RMS 0.000220628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000559050 RMS 0.000151131 Search for a saddle point. Step number 17 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 Eigenvalues --- -0.08928 0.01124 0.01244 0.01439 0.02058 Eigenvalues --- 0.02128 0.02235 0.02784 0.03730 0.04077 Eigenvalues --- 0.04481 0.04831 0.05461 0.07385 0.09037 Eigenvalues --- 0.09563 0.10288 0.10542 0.10676 0.11067 Eigenvalues --- 0.11916 0.12247 0.12814 0.13680 0.15471 Eigenvalues --- 0.18002 0.23356 0.33462 0.34893 0.35228 Eigenvalues --- 0.35538 0.35856 0.36121 0.36987 0.37261 Eigenvalues --- 0.37375 0.38791 0.43121 0.56032 0.80535 Eigenvalues --- 0.83484 0.894611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D4 1 0.59520 0.52787 0.24002 0.22471 -0.19111 D13 D8 R15 R1 D15 1 -0.18671 0.13379 0.12680 -0.12114 -0.10670 RFO step: Lambda0=2.292343182D-06 Lambda=-9.41858407D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354763 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 0.00039 0.00000 0.00005 0.00006 2.61352 R2 2.07922 -0.00002 0.00000 0.00003 0.00003 2.07925 R3 2.07772 0.00016 0.00000 0.00048 0.00048 2.07820 R4 3.99932 -0.00006 0.00000 0.00339 0.00339 4.00271 R5 4.48197 -0.00016 0.00000 -0.00731 -0.00731 4.47466 R6 2.07802 -0.00006 0.00000 -0.00054 -0.00054 2.07748 R7 2.07912 -0.00001 0.00000 0.00014 0.00014 2.07926 R8 4.00606 -0.00045 0.00000 0.00075 0.00075 4.00681 R9 4.48062 -0.00007 0.00000 -0.00582 -0.00582 4.47479 R10 5.21091 0.00008 0.00000 0.00879 0.00878 5.21970 R11 4.53444 -0.00005 0.00000 0.00155 0.00156 4.53600 R12 5.21462 0.00030 0.00000 0.00811 0.00811 5.22273 R13 4.53677 0.00001 0.00000 0.00059 0.00059 4.53736 R14 2.61130 0.00009 0.00000 -0.00001 -0.00001 2.61129 R15 2.64123 -0.00056 0.00000 -0.00065 -0.00065 2.64058 R16 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R17 2.07635 0.00001 0.00000 0.00021 0.00021 2.07657 R18 2.08072 -0.00017 0.00000 -0.00071 -0.00071 2.08001 R19 2.61144 0.00035 0.00000 -0.00004 -0.00004 2.61140 R20 2.08208 0.00003 0.00000 0.00009 0.00009 2.08217 R21 2.08054 -0.00005 0.00000 -0.00007 -0.00007 2.08047 R22 2.07662 0.00001 0.00000 -0.00003 -0.00003 2.07659 A1 2.09330 0.00011 0.00000 0.00041 0.00041 2.09370 A2 2.09384 -0.00003 0.00000 0.00072 0.00072 2.09457 A3 2.01250 -0.00006 0.00000 -0.00073 -0.00073 2.01177 A4 2.09442 -0.00002 0.00000 0.00257 0.00257 2.09699 A5 2.09384 0.00009 0.00000 0.00013 0.00013 2.09397 A6 2.01194 0.00003 0.00000 -0.00105 -0.00105 2.01089 A7 2.11558 -0.00019 0.00000 -0.00036 -0.00036 2.11521 A8 2.08806 0.00011 0.00000 0.00030 0.00031 2.08837 A9 2.06610 0.00008 0.00000 0.00031 0.00031 2.06641 A10 2.09527 -0.00008 0.00000 -0.00082 -0.00082 2.09445 A11 2.11503 0.00016 0.00000 0.00206 0.00206 2.11708 A12 2.00346 -0.00008 0.00000 -0.00085 -0.00085 2.00261 A13 2.11525 -0.00016 0.00000 -0.00023 -0.00023 2.11503 A14 2.06618 0.00006 0.00000 0.00035 0.00035 2.06653 A15 2.08799 0.00009 0.00000 0.00013 0.00013 2.08812 A16 2.11536 0.00006 0.00000 -0.00027 -0.00027 2.11509 A17 2.09429 -0.00003 0.00000 0.00030 0.00030 2.09459 A18 2.00271 -0.00005 0.00000 0.00038 0.00038 2.00308 D1 2.69229 0.00024 0.00000 0.00459 0.00460 2.69688 D2 -0.00302 -0.00002 0.00000 0.00065 0.00065 -0.00237 D3 -0.00172 0.00021 0.00000 0.00377 0.00377 0.00205 D4 -2.69703 -0.00005 0.00000 -0.00018 -0.00018 -2.69721 D5 2.95058 0.00001 0.00000 0.00146 0.00146 2.95204 D6 -0.60304 -0.00003 0.00000 0.00238 0.00238 -0.60066 D7 -0.01268 0.00000 0.00000 -0.00026 -0.00026 -0.01294 D8 2.71688 -0.00005 0.00000 0.00066 0.00065 2.71753 D9 -0.00030 -0.00007 0.00000 -0.00046 -0.00046 -0.00076 D10 -2.96371 -0.00006 0.00000 -0.00212 -0.00212 -2.96583 D11 2.96515 -0.00005 0.00000 0.00124 0.00124 2.96639 D12 0.00174 -0.00005 0.00000 -0.00042 -0.00042 0.00132 D13 0.60561 0.00003 0.00000 -0.00221 -0.00221 0.60340 D14 -2.95211 -0.00002 0.00000 -0.00098 -0.00098 -2.95309 D15 -2.71636 0.00002 0.00000 -0.00051 -0.00051 -2.71687 D16 0.00910 -0.00002 0.00000 0.00073 0.00073 0.00983 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.009772 0.001800 NO RMS Displacement 0.003547 0.001200 NO Predicted change in Energy=-3.562946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786308 -1.010779 -1.637258 2 6 0 0.596675 -1.013738 -1.628729 3 1 0 -1.338226 -1.960529 -1.573990 4 1 0 -1.331653 -0.181644 -2.111124 5 1 0 1.153466 -0.187450 -2.093283 6 1 0 1.143948 -1.965536 -1.556440 7 6 0 0.590642 0.719918 0.455877 8 6 0 1.305838 -0.450524 0.288460 9 1 0 2.391200 -0.412099 0.121033 10 1 0 0.934006 -1.409059 0.681501 11 6 0 -0.806657 0.721978 0.445690 12 6 0 -1.522582 -0.446405 0.266923 13 1 0 -1.158591 -1.405018 0.667708 14 1 0 -2.605455 -0.405057 0.084657 15 1 0 -1.329130 1.691535 0.413581 16 1 0 1.116255 1.688032 0.432687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383013 0.000000 3 H 1.100291 2.154820 0.000000 4 H 1.099734 2.154886 1.858222 0.000000 5 H 2.156051 1.099354 3.101936 2.485190 0.000000 6 H 2.154990 1.100296 2.482241 3.101378 1.857386 7 C 3.045081 2.711306 3.876298 3.331295 2.763748 8 C 2.898163 2.120314 3.569300 3.575843 2.401067 9 H 3.680566 2.577587 4.379424 4.346869 2.546694 10 H 2.914575 2.367959 3.248753 3.799804 3.039723 11 C 2.709526 3.047173 3.399635 2.762146 3.333995 12 C 2.118141 2.899416 2.390715 2.400346 3.577551 13 H 2.367886 2.916793 2.316478 3.041135 3.801467 14 H 2.577049 3.682366 2.603166 2.548321 4.349743 15 H 3.435563 3.898494 4.157895 3.143715 3.997278 16 H 3.897179 3.437872 4.833552 3.994862 3.146322 6 7 8 9 10 6 H 0.000000 7 C 3.401064 0.000000 8 C 2.392723 1.381836 0.000000 9 H 2.604366 2.153043 1.098872 0.000000 10 H 2.315626 2.168259 1.100695 1.852422 0.000000 11 C 3.877643 1.397337 2.421181 3.408493 2.761672 12 C 3.569706 2.421101 2.828505 3.916651 2.670843 13 H 3.250031 2.760442 2.669887 3.726359 2.092646 14 H 4.380219 3.408578 3.916863 4.996792 3.727200 15 H 4.834384 2.152057 3.398106 4.283890 3.848018 16 H 4.160043 1.101840 2.151782 2.476523 3.112410 11 12 13 14 15 11 C 0.000000 12 C 1.381892 0.000000 13 H 2.167317 1.100935 0.000000 14 H 2.153190 1.098883 1.852913 0.000000 15 H 1.101839 2.151678 3.111640 2.476468 0.000000 16 H 2.151980 3.398053 3.846702 4.284072 2.445462 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 1.452141 -0.696723 -0.252189 2 6 0 1.459151 0.686272 -0.252544 3 1 0 1.996266 -1.248771 0.528716 4 1 0 1.293596 -1.246197 -1.191527 5 1 0 1.304545 1.238969 -1.190202 6 1 0 2.006914 1.233447 0.529254 7 6 0 -1.251885 0.703117 -0.286967 8 6 0 -0.378813 1.415559 0.512809 9 1 0 -0.263699 2.499177 0.371250 10 1 0 -0.083813 1.046965 1.507114 11 6 0 -1.257162 -0.694211 -0.286874 12 6 0 -0.388751 -1.412928 0.512459 13 1 0 -0.093454 -1.045658 1.507432 14 1 0 -0.282406 -2.497579 0.371866 15 1 0 -1.847109 -1.216159 -1.057316 16 1 0 -1.838931 1.229289 -1.056753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759646 3.8597268 2.4548067 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2053053448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656480905 A.U. after 16 cycles Convg = 0.4592D-08 -V/T = 1.0021 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 0.000105515 0.000018319 -0.000342904 2 6 -0.000126591 -0.000186536 0.000254631 3 1 0.000009707 0.000031533 0.000030587 4 1 0.000046086 -0.000035474 -0.000016109 5 1 -0.000104870 0.000159400 -0.000156018 6 1 -0.000040198 0.000017216 0.000032337 7 6 0.000212000 -0.000069051 0.000225074 8 6 0.000018601 0.000050961 -0.000160987 9 1 0.000004701 0.000006630 0.000018337 10 1 -0.000004338 0.000021593 0.000097134 11 6 -0.000206376 0.000055876 0.000003472 12 6 0.000146037 -0.000078232 0.000170164 13 1 -0.000120107 0.000029309 -0.000026458 14 1 0.000038904 -0.000021377 -0.000060253 15 1 0.000008611 0.000010120 -0.000006723 16 1 0.000012320 -0.000010286 -0.000062284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342904 RMS 0.000110086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000237237 RMS 0.000087237 Search for a saddle point. Step number 18 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 Eigenvalues --- -0.09422 0.00741 0.01203 0.01458 0.01510 Eigenvalues --- 0.02119 0.02490 0.02801 0.03821 0.04070 Eigenvalues --- 0.04487 0.04864 0.05469 0.07702 0.09047 Eigenvalues --- 0.09694 0.10269 0.10541 0.10977 0.11029 Eigenvalues --- 0.11960 0.12317 0.12989 0.13977 0.15428 Eigenvalues --- 0.18014 0.23575 0.33515 0.34901 0.35237 Eigenvalues --- 0.35543 0.35888 0.36126 0.36995 0.37273 Eigenvalues --- 0.37382 0.38862 0.43319 0.56145 0.80646 Eigenvalues --- 0.83466 0.894911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.59775 0.51792 0.24760 0.23190 -0.19874 D4 D8 R15 R1 D15 1 -0.19743 0.14349 0.13300 -0.12474 -0.11616 RFO step: Lambda0=9.147336569D-10 Lambda=-5.08572003D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266482 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 -0.00021 0.00000 -0.00023 -0.00023 2.61329 R2 2.07925 -0.00003 0.00000 0.00004 0.00004 2.07929 R3 2.07820 -0.00012 0.00000 -0.00059 -0.00059 2.07760 R4 4.00271 -0.00009 0.00000 0.00236 0.00236 4.00506 R5 4.47466 0.00002 0.00000 -0.00313 -0.00313 4.47153 R6 2.07748 0.00013 0.00000 0.00085 0.00085 2.07833 R7 2.07926 -0.00003 0.00000 -0.00028 -0.00028 2.07898 R8 4.00681 0.00010 0.00000 -0.00125 -0.00125 4.00556 R9 4.47479 -0.00002 0.00000 -0.00378 -0.00378 4.47101 R10 5.21970 0.00015 0.00000 0.01112 0.01112 5.23082 R11 4.53600 0.00009 0.00000 0.00444 0.00444 4.54044 R12 5.22273 -0.00012 0.00000 0.00533 0.00533 5.22806 R13 4.53736 0.00006 0.00000 0.00391 0.00391 4.54127 R14 2.61129 -0.00003 0.00000 -0.00005 -0.00005 2.61125 R15 2.64058 0.00018 0.00000 0.00043 0.00043 2.64101 R16 2.08218 0.00000 0.00000 -0.00004 -0.00004 2.08214 R17 2.07657 0.00000 0.00000 -0.00010 -0.00010 2.07646 R18 2.08001 0.00002 0.00000 0.00007 0.00007 2.08008 R19 2.61140 0.00000 0.00000 -0.00009 -0.00009 2.61131 R20 2.08217 0.00001 0.00000 0.00001 0.00001 2.08219 R21 2.08047 -0.00008 0.00000 -0.00040 -0.00040 2.08006 R22 2.07659 -0.00003 0.00000 0.00002 0.00002 2.07661 A1 2.09370 0.00004 0.00000 0.00082 0.00082 2.09452 A2 2.09457 0.00001 0.00000 0.00096 0.00096 2.09553 A3 2.01177 0.00003 0.00000 -0.00054 -0.00054 2.01123 A4 2.09699 -0.00024 0.00000 -0.00344 -0.00345 2.09354 A5 2.09397 0.00006 0.00000 0.00033 0.00033 2.09430 A6 2.01089 0.00012 0.00000 0.00144 0.00143 2.01232 A7 2.11521 -0.00002 0.00000 -0.00046 -0.00046 2.11475 A8 2.08837 -0.00002 0.00000 -0.00012 -0.00012 2.08825 A9 2.06641 0.00002 0.00000 0.00004 0.00004 2.06645 A10 2.09445 0.00001 0.00000 0.00019 0.00019 2.09464 A11 2.11708 -0.00008 0.00000 -0.00145 -0.00145 2.11563 A12 2.00261 0.00003 0.00000 0.00061 0.00061 2.00322 A13 2.11503 0.00000 0.00000 0.00022 0.00022 2.11525 A14 2.06653 -0.00002 0.00000 -0.00024 -0.00024 2.06629 A15 2.08812 0.00002 0.00000 0.00021 0.00021 2.08833 A16 2.11509 0.00013 0.00000 0.00155 0.00155 2.11664 A17 2.09459 -0.00002 0.00000 0.00013 0.00013 2.09472 A18 2.00308 -0.00008 0.00000 -0.00047 -0.00047 2.00261 D1 2.69688 -0.00004 0.00000 0.00014 0.00014 2.69702 D2 -0.00237 0.00008 0.00000 0.00409 0.00409 0.00172 D3 0.00205 -0.00022 0.00000 -0.00288 -0.00288 -0.00083 D4 -2.69721 -0.00010 0.00000 0.00107 0.00107 -2.69614 D5 2.95204 -0.00004 0.00000 -0.00056 -0.00056 2.95149 D6 -0.60066 -0.00015 0.00000 -0.00224 -0.00224 -0.60290 D7 -0.01294 0.00008 0.00000 0.00301 0.00301 -0.00993 D8 2.71753 -0.00004 0.00000 0.00133 0.00133 2.71886 D9 -0.00076 0.00007 0.00000 0.00201 0.00201 0.00125 D10 -2.96583 0.00009 0.00000 0.00071 0.00071 -2.96512 D11 2.96639 -0.00004 0.00000 -0.00153 -0.00153 2.96486 D12 0.00132 -0.00002 0.00000 -0.00283 -0.00283 -0.00151 D13 0.60340 0.00002 0.00000 -0.00209 -0.00208 0.60131 D14 -2.95309 0.00008 0.00000 0.00122 0.00123 -2.95186 D15 -2.71687 -0.00001 0.00000 -0.00082 -0.00082 -2.71768 D16 0.00983 0.00006 0.00000 0.00249 0.00249 0.01233 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.007328 0.001800 NO RMS Displacement 0.002668 0.001200 NO Predicted change in Energy=-2.542400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787069 -1.012386 -1.638910 2 6 0 0.595774 -1.013713 -1.627349 3 1 0 -1.338823 -1.962072 -1.572943 4 1 0 -1.333107 -0.185121 -2.114515 5 1 0 1.149588 -0.186660 -2.095157 6 1 0 1.144250 -1.964553 -1.553822 7 6 0 0.591769 0.720332 0.458292 8 6 0 1.306561 -0.449964 0.288348 9 1 0 2.391959 -0.411774 0.121458 10 1 0 0.933642 -1.408331 0.680872 11 6 0 -0.805745 0.722430 0.446780 12 6 0 -1.521762 -0.445619 0.266558 13 1 0 -1.158851 -1.405529 0.664623 14 1 0 -2.604277 -0.403971 0.082172 15 1 0 -1.327949 1.692184 0.416101 16 1 0 1.117466 1.688371 0.434787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382892 0.000000 3 H 1.100313 2.155228 0.000000 4 H 1.099420 2.155105 1.857656 0.000000 5 H 2.154211 1.099805 3.101126 2.482772 0.000000 6 H 2.154961 1.100150 2.483148 3.101299 1.858488 7 C 3.049878 2.712348 3.879225 3.338312 2.766568 8 C 2.900677 2.119653 3.570564 3.579349 2.403136 9 H 3.683184 2.578166 4.380999 4.350525 2.550989 10 H 2.915305 2.365959 3.248138 3.801129 3.040633 11 C 2.712939 3.046385 3.401471 2.768031 3.333349 12 C 2.119388 2.897167 2.390995 2.402698 3.575035 13 H 2.366230 2.912965 2.312753 3.040291 3.798805 14 H 2.575760 3.678937 2.601626 2.547391 4.345054 15 H 3.439523 3.898497 4.160529 3.150923 3.996832 16 H 3.901481 3.438870 4.836327 4.001777 3.149188 6 7 8 9 10 6 H 0.000000 7 C 3.400361 0.000000 8 C 2.390380 1.381812 0.000000 9 H 2.602780 2.153092 1.098817 0.000000 10 H 2.312487 2.167401 1.100732 1.852770 0.000000 11 C 3.876180 1.397562 2.421042 3.408454 2.760508 12 C 3.567712 2.421408 2.828411 3.916556 2.669734 13 H 3.246272 2.761617 2.670757 3.727040 2.092558 14 H 4.377597 3.408846 3.916540 4.996397 3.726131 15 H 4.833642 2.152113 3.397906 4.283827 3.846829 16 H 4.159223 1.101820 2.151668 2.476513 3.111898 11 12 13 14 15 11 C 0.000000 12 C 1.381846 0.000000 13 H 2.168028 1.100721 0.000000 14 H 2.153239 1.098896 1.852464 0.000000 15 H 1.101845 2.151774 3.112264 2.476770 0.000000 16 H 2.152190 3.398196 3.847942 4.284110 2.445489 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 -1.465460 0.674885 -0.251961 2 6 0 -1.447364 -0.707888 -0.252262 3 1 0 -2.016124 1.217827 0.530773 4 1 0 -1.318010 1.227856 -1.190687 5 1 0 -1.286075 -1.254709 -1.192764 6 1 0 -1.984965 -1.265125 0.529276 7 6 0 1.264669 -0.684155 -0.286081 8 6 0 0.400946 -1.410164 0.511601 9 1 0 0.303150 -2.495433 0.370090 10 1 0 0.099795 -1.045585 1.505584 11 6 0 1.246990 0.713295 -0.286256 12 6 0 0.366401 1.418036 0.512119 13 1 0 0.073879 1.046812 1.506207 14 1 0 0.241590 2.500584 0.370406 15 1 0 1.829976 1.244510 -1.055672 16 1 0 1.859688 -1.200798 -1.056172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778202 3.8561427 2.4529624 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1945595071 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656446261 A.U. after 16 cycles Convg = 0.8685D-08 -V/T = 1.0021 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 0.000203714 -0.000150394 0.000079029 2 6 -0.000144376 0.000109881 -0.000487809 3 1 0.000058464 0.000019044 0.000001254 4 1 0.000004166 0.000145005 -0.000030820 5 1 0.000023045 -0.000077352 0.000123237 6 1 0.000027704 -0.000018803 0.000014974 7 6 0.000067692 -0.000117937 -0.000213815 8 6 -0.000121921 0.000091968 0.000158453 9 1 0.000002489 -0.000017702 -0.000046317 10 1 0.000085673 -0.000043564 0.000121188 11 6 -0.000163078 -0.000115207 0.000110095 12 6 -0.000025686 0.000129056 -0.000021316 13 1 -0.000015311 0.000013033 0.000142580 14 1 0.000006066 0.000034850 0.000049289 15 1 -0.000004177 -0.000014528 -0.000037646 16 1 -0.000004464 0.000012651 0.000037625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487809 RMS 0.000114246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284189 RMS 0.000089905 Search for a saddle point. Step number 19 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 Eigenvalues --- -0.09628 0.00565 0.01243 0.01480 0.01864 Eigenvalues --- 0.02157 0.02630 0.02860 0.03882 0.04035 Eigenvalues --- 0.04480 0.04871 0.05450 0.07942 0.09059 Eigenvalues --- 0.09797 0.10266 0.10541 0.10977 0.11191 Eigenvalues --- 0.11968 0.12338 0.13043 0.14551 0.15668 Eigenvalues --- 0.18150 0.24028 0.33515 0.34929 0.35245 Eigenvalues --- 0.35545 0.35929 0.36137 0.36998 0.37289 Eigenvalues --- 0.37385 0.38956 0.43315 0.56155 0.80662 Eigenvalues --- 0.83469 0.894971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D6 D1 D13 1 0.57496 0.53419 0.24426 0.24088 -0.21645 D4 D8 R15 D15 R1 1 -0.18610 0.15535 0.13296 -0.12599 -0.12444 RFO step: Lambda0=2.267890164D-07 Lambda=-3.63184194D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175800 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61329 -0.00012 0.00000 0.00003 0.00003 2.61332 R2 2.07929 -0.00005 0.00000 -0.00013 -0.00013 2.07916 R3 2.07760 0.00017 0.00000 0.00042 0.00042 2.07803 R4 4.00506 0.00028 0.00000 -0.00028 -0.00028 4.00478 R5 4.47153 0.00006 0.00000 0.00432 0.00432 4.47584 R6 2.07833 -0.00013 0.00000 -0.00032 -0.00032 2.07801 R7 2.07898 0.00003 0.00000 0.00015 0.00015 2.07913 R8 4.00556 -0.00009 0.00000 0.00014 0.00014 4.00571 R9 4.47101 0.00016 0.00000 0.00483 0.00483 4.47585 R10 5.23082 -0.00021 0.00000 -0.00598 -0.00598 5.22484 R11 4.54044 0.00000 0.00000 -0.00123 -0.00122 4.53922 R12 5.22806 0.00009 0.00000 -0.00202 -0.00202 5.22604 R13 4.54127 0.00002 0.00000 -0.00131 -0.00131 4.53996 R14 2.61125 -0.00010 0.00000 0.00000 0.00000 2.61124 R15 2.64101 0.00005 0.00000 -0.00014 -0.00014 2.64087 R16 2.08214 0.00001 0.00000 0.00004 0.00004 2.08218 R17 2.07646 0.00001 0.00000 0.00010 0.00010 2.07657 R18 2.08008 -0.00002 0.00000 0.00001 0.00001 2.08009 R19 2.61131 -0.00011 0.00000 0.00000 0.00000 2.61131 R20 2.08219 -0.00001 0.00000 0.00000 0.00000 2.08218 R21 2.08006 0.00001 0.00000 0.00011 0.00011 2.08017 R22 2.07661 -0.00001 0.00000 -0.00003 -0.00003 2.07658 A1 2.09452 -0.00004 0.00000 -0.00027 -0.00027 2.09425 A2 2.09553 -0.00007 0.00000 -0.00067 -0.00067 2.09486 A3 2.01123 0.00005 0.00000 0.00052 0.00052 2.01175 A4 2.09354 0.00014 0.00000 0.00133 0.00133 2.09487 A5 2.09430 -0.00001 0.00000 -0.00008 -0.00008 2.09422 A6 2.01232 -0.00005 0.00000 -0.00058 -0.00058 2.01174 A7 2.11475 0.00011 0.00000 0.00033 0.00033 2.11508 A8 2.08825 -0.00003 0.00000 -0.00003 -0.00003 2.08822 A9 2.06645 -0.00007 0.00000 -0.00015 -0.00015 2.06630 A10 2.09464 -0.00001 0.00000 -0.00019 -0.00019 2.09446 A11 2.11563 0.00010 0.00000 0.00056 0.00056 2.11620 A12 2.00322 -0.00006 0.00000 -0.00049 -0.00049 2.00274 A13 2.11525 0.00001 0.00000 -0.00011 -0.00011 2.11514 A14 2.06629 0.00001 0.00000 -0.00001 -0.00001 2.06628 A15 2.08833 -0.00003 0.00000 -0.00011 -0.00011 2.08822 A16 2.11664 -0.00004 0.00000 -0.00059 -0.00059 2.11606 A17 2.09472 -0.00004 0.00000 -0.00021 -0.00021 2.09451 A18 2.00261 0.00004 0.00000 0.00011 0.00011 2.00272 D1 2.69702 0.00009 0.00000 -0.00051 -0.00051 2.69651 D2 0.00172 -0.00010 0.00000 -0.00205 -0.00205 -0.00033 D3 -0.00083 0.00024 0.00000 0.00044 0.00044 -0.00039 D4 -2.69614 0.00006 0.00000 -0.00110 -0.00110 -2.69724 D5 2.95149 -0.00002 0.00000 -0.00032 -0.00032 2.95117 D6 -0.60290 0.00004 0.00000 -0.00074 -0.00074 -0.60364 D7 -0.00993 -0.00008 0.00000 -0.00129 -0.00129 -0.01122 D8 2.71886 -0.00001 0.00000 -0.00171 -0.00171 2.71716 D9 0.00125 -0.00010 0.00000 -0.00104 -0.00104 0.00021 D10 -2.96512 -0.00002 0.00000 0.00046 0.00046 -2.96465 D11 2.96486 -0.00005 0.00000 -0.00007 -0.00007 2.96478 D12 -0.00151 0.00003 0.00000 0.00143 0.00143 -0.00008 D13 0.60131 0.00011 0.00000 0.00214 0.00214 0.60346 D14 -2.95186 -0.00001 0.00000 0.00023 0.00023 -2.95163 D15 -2.71768 0.00003 0.00000 0.00063 0.00063 -2.71705 D16 0.01233 -0.00009 0.00000 -0.00128 -0.00128 0.01104 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.004818 0.001800 NO RMS Displacement 0.001758 0.001200 NO Predicted change in Energy=-1.702514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786504 -1.011238 -1.638334 2 6 0 0.596365 -1.013605 -1.628025 3 1 0 -1.338608 -1.960741 -1.573780 4 1 0 -1.331826 -0.182572 -2.112837 5 1 0 1.151547 -0.187021 -2.094640 6 1 0 1.144150 -1.964969 -1.554956 7 6 0 0.591091 0.719808 0.457132 8 6 0 1.306172 -0.450472 0.288301 9 1 0 2.391458 -0.411920 0.120410 10 1 0 0.934644 -1.408619 0.682689 11 6 0 -0.806355 0.721873 0.446527 12 6 0 -1.522337 -0.446317 0.267077 13 1 0 -1.159499 -1.405482 0.667161 14 1 0 -2.604915 -0.404620 0.083161 15 1 0 -1.328577 1.691572 0.414462 16 1 0 1.116622 1.687946 0.432946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382909 0.000000 3 H 1.100246 2.155024 0.000000 4 H 1.099644 2.154897 1.858094 0.000000 5 H 2.154899 1.099635 3.101330 2.483444 0.000000 6 H 2.154989 1.100227 2.482833 3.101391 1.858067 7 C 3.047174 2.711573 3.877329 3.334163 2.765500 8 C 2.899255 2.119729 3.569751 3.577187 2.402441 9 H 3.681278 2.577093 4.379785 4.347739 2.548412 10 H 2.916747 2.368516 3.250256 3.801979 3.041859 11 C 2.711220 3.046847 3.400199 2.764866 3.334216 12 C 2.119240 2.898642 2.390814 2.402050 3.576953 13 H 2.368515 2.916249 2.315644 3.041972 3.801727 14 H 2.576461 3.680654 2.602018 2.548032 4.347548 15 H 3.437004 3.898094 4.158436 3.146373 3.996963 16 H 3.898421 3.437535 4.834048 3.996842 3.147286 6 7 8 9 10 6 H 0.000000 7 C 3.400352 0.000000 8 C 2.391139 1.381810 0.000000 9 H 2.602804 2.153024 1.098871 0.000000 10 H 2.315269 2.167742 1.100737 1.852531 0.000000 11 C 3.876793 1.397487 2.421198 3.408496 2.761494 12 C 3.568789 2.421269 2.828592 3.916693 2.671239 13 H 3.249250 2.761437 2.671164 3.727653 2.094203 14 H 4.378767 3.408613 3.916732 4.996517 3.727724 15 H 4.833557 2.152038 3.397965 4.283667 3.847766 16 H 4.158882 1.101844 2.151670 2.476353 3.111945 11 12 13 14 15 11 C 0.000000 12 C 1.381847 0.000000 13 H 2.167725 1.100780 0.000000 14 H 2.153100 1.098881 1.852568 0.000000 15 H 1.101843 2.151705 3.111943 2.476453 0.000000 16 H 2.152050 3.398042 3.847711 4.283809 2.445271 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 -1.457432 0.688699 -0.252153 2 6 0 -1.454743 -0.694208 -0.252039 3 1 0 -2.003341 1.237684 0.529601 4 1 0 -1.303099 1.239185 -1.191495 5 1 0 -1.298641 -1.244255 -1.191335 6 1 0 -1.998255 -1.245144 0.529987 7 6 0 1.256608 -0.696242 -0.286695 8 6 0 0.386872 -1.413674 0.512210 9 1 0 0.277662 -2.497836 0.370141 10 1 0 0.091330 -1.047229 1.507195 11 6 0 1.253540 0.701242 -0.286675 12 6 0 0.380833 1.414911 0.512424 13 1 0 0.087042 1.046970 1.507423 14 1 0 0.267157 2.498670 0.370702 15 1 0 1.840385 1.226426 -1.057294 16 1 0 1.845690 -1.218839 -1.057366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762531 3.8580576 2.4539852 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1981433539 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654664766 A.U. after 12 cycles Convg = 0.5370D-08 -V/T = 1.0021 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 0.000091258 -0.000025717 -0.000067998 2 6 -0.000082720 -0.000033595 -0.000090476 3 1 0.000015184 0.000008309 0.000013089 4 1 0.000028762 0.000006557 0.000000316 5 1 -0.000025718 0.000016042 0.000023469 6 1 -0.000007792 0.000002177 0.000013317 7 6 0.000067974 -0.000028919 -0.000026336 8 6 -0.000004766 0.000044122 0.000038993 9 1 0.000001914 -0.000002427 -0.000004501 10 1 0.000005601 -0.000014067 0.000015455 11 6 -0.000096330 -0.000027788 0.000017720 12 6 0.000021879 0.000048870 0.000062869 13 1 -0.000017094 0.000002880 0.000004142 14 1 0.000003828 0.000004316 0.000000675 15 1 -0.000003695 -0.000001393 -0.000002320 16 1 0.000001713 0.000000635 0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096330 RMS 0.000035510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104394 RMS 0.000023849 Search for a saddle point. Step number 20 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.09548 0.00661 0.01245 0.01533 0.01866 Eigenvalues --- 0.02168 0.02522 0.02767 0.03903 0.03961 Eigenvalues --- 0.04481 0.04844 0.05427 0.08024 0.09056 Eigenvalues --- 0.09825 0.10256 0.10544 0.10967 0.11291 Eigenvalues --- 0.11968 0.12359 0.13191 0.14671 0.15731 Eigenvalues --- 0.18210 0.24326 0.33524 0.34930 0.35247 Eigenvalues --- 0.35544 0.35962 0.36152 0.37000 0.37290 Eigenvalues --- 0.37384 0.39022 0.43339 0.56080 0.80649 Eigenvalues --- 0.83478 0.895301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R8 R4 D1 D6 D13 1 0.57447 0.55175 0.22714 0.21171 -0.20834 D4 D8 R15 R1 D15 1 -0.20255 0.13719 0.13249 -0.12424 -0.12297 RFO step: Lambda0=8.467311108D-08 Lambda=-1.04987898D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023981 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 -0.00010 0.00000 0.00000 0.00000 2.61332 R2 2.07916 -0.00001 0.00000 -0.00005 -0.00005 2.07911 R3 2.07803 -0.00001 0.00000 0.00000 0.00000 2.07802 R4 4.00478 0.00008 0.00000 -0.00012 -0.00012 4.00466 R5 4.47584 0.00000 0.00000 0.00028 0.00028 4.47612 R6 2.07801 -0.00001 0.00000 0.00001 0.00001 2.07802 R7 2.07913 0.00000 0.00000 -0.00001 -0.00001 2.07912 R8 4.00571 0.00003 0.00000 -0.00069 -0.00069 4.00502 R9 4.47585 0.00001 0.00000 0.00041 0.00041 4.47626 R10 5.22484 -0.00001 0.00000 0.00001 0.00001 5.22485 R11 4.53922 0.00000 0.00000 0.00000 0.00000 4.53921 R12 5.22604 0.00000 0.00000 -0.00025 -0.00025 5.22579 R13 4.53996 0.00000 0.00000 -0.00025 -0.00025 4.53970 R14 2.61124 -0.00002 0.00000 0.00006 0.00006 2.61130 R15 2.64087 0.00006 0.00000 -0.00002 -0.00002 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R17 2.07657 0.00000 0.00000 0.00003 0.00003 2.07660 R18 2.08009 0.00001 0.00000 0.00002 0.00002 2.08011 R19 2.61131 -0.00005 0.00000 0.00000 0.00000 2.61131 R20 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R21 2.08017 -0.00001 0.00000 -0.00004 -0.00004 2.08014 R22 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.09425 0.00000 0.00000 -0.00003 -0.00003 2.09422 A2 2.09486 -0.00003 0.00000 -0.00027 -0.00027 2.09459 A3 2.01175 0.00002 0.00000 0.00025 0.00025 2.01200 A4 2.09487 -0.00003 0.00000 -0.00022 -0.00022 2.09465 A5 2.09422 0.00001 0.00000 -0.00001 -0.00001 2.09421 A6 2.01174 0.00003 0.00000 0.00018 0.00018 2.01192 A7 2.11508 0.00001 0.00000 -0.00003 -0.00003 2.11505 A8 2.08822 -0.00001 0.00000 -0.00001 -0.00001 2.08821 A9 2.06630 0.00000 0.00000 0.00003 0.00003 2.06633 A10 2.09446 0.00000 0.00000 -0.00009 -0.00009 2.09436 A11 2.11620 0.00001 0.00000 0.00006 0.00006 2.11626 A12 2.00274 -0.00001 0.00000 -0.00013 -0.00013 2.00261 A13 2.11514 -0.00001 0.00000 -0.00009 -0.00009 2.11505 A14 2.06628 0.00001 0.00000 0.00005 0.00005 2.06633 A15 2.08822 0.00000 0.00000 -0.00001 -0.00001 2.08821 A16 2.11606 0.00002 0.00000 0.00009 0.00009 2.11615 A17 2.09451 -0.00001 0.00000 -0.00012 -0.00012 2.09440 A18 2.00272 -0.00001 0.00000 -0.00007 -0.00007 2.00265 D1 2.69651 0.00002 0.00000 0.00000 0.00000 2.69651 D2 -0.00033 -0.00001 0.00000 0.00008 0.00008 -0.00025 D3 -0.00039 0.00002 0.00000 0.00006 0.00006 -0.00033 D4 -2.69724 -0.00001 0.00000 0.00014 0.00014 -2.69709 D5 2.95117 0.00000 0.00000 -0.00009 -0.00009 2.95108 D6 -0.60364 0.00000 0.00000 -0.00058 -0.00058 -0.60421 D7 -0.01122 -0.00001 0.00000 0.00001 0.00001 -0.01121 D8 2.71716 0.00000 0.00000 -0.00048 -0.00048 2.71668 D9 0.00021 -0.00001 0.00000 -0.00013 -0.00013 0.00007 D10 -2.96465 0.00000 0.00000 0.00021 0.00021 -2.96444 D11 2.96478 -0.00001 0.00000 -0.00023 -0.00023 2.96455 D12 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00004 D13 0.60346 0.00002 0.00000 0.00059 0.00059 0.60404 D14 -2.95163 0.00001 0.00000 0.00030 0.00030 -2.95133 D15 -2.71705 0.00001 0.00000 0.00024 0.00024 -2.71681 D16 0.01104 -0.00001 0.00000 -0.00005 -0.00005 0.01100 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.015763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1192 -DE/DX = 0.0001 ! ! R5 R(1,13) 2.3685 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1197 -DE/DX = 0.0 ! ! R9 R(2,10) 2.3685 -DE/DX = 0.0 ! ! R10 R(4,11) 2.7649 -DE/DX = 0.0 ! ! R11 R(4,12) 2.402 -DE/DX = 0.0 ! ! R12 R(5,7) 2.7655 -DE/DX = 0.0 ! ! R13 R(5,8) 2.4024 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3818 -DE/DX = 0.0 ! ! R15 R(7,11) 1.3975 -DE/DX = 0.0001 ! ! R16 R(7,16) 1.1018 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R18 R(8,10) 1.1007 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R20 R(11,15) 1.1018 -DE/DX = 0.0 ! ! R21 R(12,13) 1.1008 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9915 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0265 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2647 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0274 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.9897 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2643 -DE/DX = 0.0 ! ! A7 A(8,7,11) 121.1852 -DE/DX = 0.0 ! ! A8 A(8,7,16) 119.6461 -DE/DX = 0.0 ! ! A9 A(11,7,16) 118.3904 -DE/DX = 0.0 ! ! A10 A(7,8,9) 120.0035 -DE/DX = 0.0 ! ! A11 A(7,8,10) 121.2493 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7484 -DE/DX = 0.0 ! ! A13 A(7,11,12) 121.1884 -DE/DX = 0.0 ! ! A14 A(7,11,15) 118.3893 -DE/DX = 0.0 ! ! A15 A(12,11,15) 119.6464 -DE/DX = 0.0 ! ! A16 A(11,12,13) 121.241 -DE/DX = 0.0 ! ! A17 A(11,12,14) 120.0069 -DE/DX = 0.0 ! ! A18 A(13,12,14) 114.7476 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.4989 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.019 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0224 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -154.5404 -DE/DX = 0.0 ! ! D5 D(11,7,8,9) 169.0895 -DE/DX = 0.0 ! ! D6 D(11,7,8,10) -34.5859 -DE/DX = 0.0 ! ! D7 D(16,7,8,9) -0.6429 -DE/DX = 0.0 ! ! D8 D(16,7,8,10) 155.6817 -DE/DX = 0.0 ! ! D9 D(8,7,11,12) 0.0118 -DE/DX = 0.0 ! ! D10 D(8,7,11,15) -169.8622 -DE/DX = 0.0 ! ! D11 D(16,7,11,12) 169.8696 -DE/DX = 0.0 ! ! D12 D(16,7,11,15) -0.0043 -DE/DX = 0.0 ! ! D13 D(7,11,12,13) 34.5757 -DE/DX = 0.0 ! ! D14 D(7,11,12,14) -169.1159 -DE/DX = 0.0 ! ! D15 D(15,11,12,13) -155.6757 -DE/DX = 0.0 ! ! D16 D(15,11,12,14) 0.6327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786504 -1.011238 -1.638334 2 6 0 0.596365 -1.013605 -1.628025 3 1 0 -1.338608 -1.960741 -1.573780 4 1 0 -1.331826 -0.182572 -2.112837 5 1 0 1.151547 -0.187021 -2.094640 6 1 0 1.144150 -1.964969 -1.554956 7 6 0 0.591091 0.719808 0.457132 8 6 0 1.306172 -0.450472 0.288301 9 1 0 2.391458 -0.411920 0.120410 10 1 0 0.934644 -1.408619 0.682689 11 6 0 -0.806355 0.721873 0.446527 12 6 0 -1.522337 -0.446317 0.267077 13 1 0 -1.159499 -1.405482 0.667161 14 1 0 -2.604915 -0.404620 0.083161 15 1 0 -1.328577 1.691572 0.414462 16 1 0 1.116622 1.687946 0.432946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382909 0.000000 3 H 1.100246 2.155024 0.000000 4 H 1.099644 2.154897 1.858094 0.000000 5 H 2.154899 1.099635 3.101330 2.483444 0.000000 6 H 2.154989 1.100227 2.482833 3.101391 1.858067 7 C 3.047174 2.711573 3.877329 3.334163 2.765500 8 C 2.899255 2.119729 3.569751 3.577187 2.402441 9 H 3.681278 2.577093 4.379785 4.347739 2.548412 10 H 2.916747 2.368516 3.250256 3.801979 3.041859 11 C 2.711220 3.046847 3.400199 2.764866 3.334216 12 C 2.119240 2.898642 2.390814 2.402050 3.576953 13 H 2.368515 2.916249 2.315644 3.041972 3.801727 14 H 2.576461 3.680654 2.602018 2.548032 4.347548 15 H 3.437004 3.898094 4.158436 3.146373 3.996963 16 H 3.898421 3.437535 4.834048 3.996842 3.147286 6 7 8 9 10 6 H 0.000000 7 C 3.400352 0.000000 8 C 2.391139 1.381810 0.000000 9 H 2.602804 2.153024 1.098871 0.000000 10 H 2.315269 2.167742 1.100737 1.852531 0.000000 11 C 3.876793 1.397487 2.421198 3.408496 2.761494 12 C 3.568789 2.421269 2.828592 3.916693 2.671239 13 H 3.249250 2.761437 2.671164 3.727653 2.094203 14 H 4.378767 3.408613 3.916732 4.996517 3.727724 15 H 4.833557 2.152038 3.397965 4.283667 3.847766 16 H 4.158882 1.101844 2.151670 2.476353 3.111945 11 12 13 14 15 11 C 0.000000 12 C 1.381847 0.000000 13 H 2.167725 1.100780 0.000000 14 H 2.153100 1.098881 1.852568 0.000000 15 H 1.101843 2.151705 3.111943 2.476453 0.000000 16 H 2.152050 3.398042 3.847711 4.283809 2.445271 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 -1.457432 0.688699 -0.252153 2 6 0 -1.454743 -0.694208 -0.252039 3 1 0 -2.003341 1.237684 0.529601 4 1 0 -1.303099 1.239185 -1.191495 5 1 0 -1.298641 -1.244255 -1.191335 6 1 0 -1.998255 -1.245144 0.529987 7 6 0 1.256608 -0.696242 -0.286695 8 6 0 0.386872 -1.413674 0.512210 9 1 0 0.277662 -2.497836 0.370141 10 1 0 0.091330 -1.047229 1.507195 11 6 0 1.253540 0.701242 -0.286675 12 6 0 0.380833 1.414911 0.512424 13 1 0 0.087042 1.046970 1.507423 14 1 0 0.267157 2.498670 0.370702 15 1 0 1.840385 1.226426 -1.057294 16 1 0 1.845690 -1.218839 -1.057366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762531 3.8580576 2.4539852 ********************************************************************** 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 -- -1.36475 -1.17079 -1.10552 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58397 -0.53129 -0.51042 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45566 -0.43862 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10685 0.15320 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212197 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895383 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891977 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895404 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165084 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169175 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890058 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169131 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.890070 0.000000 0.000000 0.000000 14 H 0.000000 0.897588 0.000000 0.000000 15 H 0.000000 0.000000 0.878541 0.000000 16 H 0.000000 0.000000 0.000000 0.878541 Mulliken atomic charges: 1 1 C -0.212134 2 C -0.212197 3 H 0.104617 4 H 0.108013 5 H 0.108023 6 H 0.104596 7 C -0.165084 8 C -0.169175 9 H 0.102406 10 H 0.109942 11 C -0.165136 12 C -0.169131 13 H 0.109930 14 H 0.102412 15 H 0.121459 16 H 0.121459 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000496 2 C 0.000423 7 C -0.043625 8 C 0.043173 11 C -0.043677 12 C 0.043211 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= -0.0007 Z= 0.1267 Tot= 0.5604 N-N= 1.421981433539D+02 E-N=-2.092147756823D+02 KE=-5.255005056244D+01 1|1|UNPC-CH-LAPTOP-15|FTS|RAM1|ZDO|C6H10|KR207|15-Dec-2009|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||tsdasimplerep1||0,1|C,-0 .7865041536,-1.0112377735,-1.6383343646|C,0.5963646235,-1.0136051415,- 1.6280253434|H,-1.3386081107,-1.9607405781,-1.573780002|H,-1.331826415 2,-0.18257156,-2.1128367658|H,1.1515466767,-0.1870207569,-2.094639921| H,1.1441498329,-1.9649685627,-1.5549557922|C,0.5910907681,0.7198075155 ,0.4571323997|C,1.3061722966,-0.4504717868,0.2883009461|H,2.3914578283 ,-0.4119199066,0.1204096595|H,0.9346444637,-1.4086193214,0.6826886734| C,-0.8063548781,0.7218734076,0.4465268515|C,-1.5223366226,-0.446316721 6,0.2670767475|H,-1.1594990915,-1.4054821438,0.6671610009|H,-2.604915, -0.4046198088,0.0831608895|H,-1.3285766706,1.6915717633,0.4144619123|H ,1.1166219125,1.6879460154,0.4329460686||Version=IA32W-G09RevA.02|Stat e=1-A|HF=0.1116547|RMSD=5.370e-009|RMSF=3.551e-005|Dipole=0.0005905,-0 .1738989,-0.1355379|PG=C01 [X(C6H10)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 12:28:14 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 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=1,18=20,30=1/3; 99//99; -------------- tsdasimplerep1 -------------- Redundant internal coordinates taken from checkpoint file: D:\Module 3\Diels Alder\tsdasimplereponeo_optfreq.chk Charge = 0 Multiplicity = 1 C,0,-0.7865041536,-1.0112377735,-1.6383343646 C,0,0.5963646235,-1.0136051415,-1.6280253434 H,0,-1.3386081107,-1.9607405781,-1.573780002 H,0,-1.3318264152,-0.18257156,-2.1128367658 H,0,1.1515466767,-0.1870207569,-2.094639921 H,0,1.1441498329,-1.9649685627,-1.5549557922 C,0,0.5910907681,0.7198075155,0.4571323997 C,0,1.3061722966,-0.4504717868,0.2883009461 H,0,2.3914578283,-0.4119199066,0.1204096595 H,0,0.9346444637,-1.4086193214,0.6826886734 C,0,-0.8063548781,0.7218734076,0.4465268515 C,0,-1.5223366226,-0.4463167216,0.2670767475 H,0,-1.1594990915,-1.4054821438,0.6671610009 H,0,-2.604915,-0.4046198088,0.0831608895 H,0,-1.3285766706,1.6915717633,0.4144619123 H,0,1.1166219125,1.6879460154,0.4329460686 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3685 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.1197 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.3685 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.7649 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.402 calculate D2E/DX2 analytically ! ! R12 R(5,7) 2.7655 calculate D2E/DX2 analytically ! ! R13 R(5,8) 2.4024 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.1018 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.1007 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.1018 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.1008 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9915 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0265 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.2647 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 120.0274 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.9897 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 115.2643 calculate D2E/DX2 analytically ! ! A7 A(8,7,11) 121.1852 calculate D2E/DX2 analytically ! ! A8 A(8,7,16) 119.6461 calculate D2E/DX2 analytically ! ! A9 A(11,7,16) 118.3904 calculate D2E/DX2 analytically ! ! A10 A(7,8,9) 120.0035 calculate D2E/DX2 analytically ! ! A11 A(7,8,10) 121.2493 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.7484 calculate D2E/DX2 analytically ! ! A13 A(7,11,12) 121.1884 calculate D2E/DX2 analytically ! ! A14 A(7,11,15) 118.3893 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 119.6464 calculate D2E/DX2 analytically ! ! A16 A(11,12,13) 121.241 calculate D2E/DX2 analytically ! ! A17 A(11,12,14) 120.0069 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 114.7476 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 154.4989 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.019 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0224 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -154.5404 calculate D2E/DX2 analytically ! ! D5 D(11,7,8,9) 169.0895 calculate D2E/DX2 analytically ! ! D6 D(11,7,8,10) -34.5859 calculate D2E/DX2 analytically ! ! D7 D(16,7,8,9) -0.6429 calculate D2E/DX2 analytically ! ! D8 D(16,7,8,10) 155.6817 calculate D2E/DX2 analytically ! ! D9 D(8,7,11,12) 0.0118 calculate D2E/DX2 analytically ! ! D10 D(8,7,11,15) -169.8622 calculate D2E/DX2 analytically ! ! D11 D(16,7,11,12) 169.8696 calculate D2E/DX2 analytically ! ! D12 D(16,7,11,15) -0.0043 calculate D2E/DX2 analytically ! ! D13 D(7,11,12,13) 34.5757 calculate D2E/DX2 analytically ! ! D14 D(7,11,12,14) -169.1159 calculate D2E/DX2 analytically ! ! D15 D(15,11,12,13) -155.6757 calculate D2E/DX2 analytically ! ! D16 D(15,11,12,14) 0.6327 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 -0.786504 -1.011238 -1.638334 2 6 0 0.596365 -1.013605 -1.628025 3 1 0 -1.338608 -1.960741 -1.573780 4 1 0 -1.331826 -0.182572 -2.112837 5 1 0 1.151547 -0.187021 -2.094640 6 1 0 1.144150 -1.964969 -1.554956 7 6 0 0.591091 0.719808 0.457132 8 6 0 1.306172 -0.450472 0.288301 9 1 0 2.391458 -0.411920 0.120410 10 1 0 0.934644 -1.408619 0.682689 11 6 0 -0.806355 0.721873 0.446527 12 6 0 -1.522337 -0.446317 0.267077 13 1 0 -1.159499 -1.405482 0.667161 14 1 0 -2.604915 -0.404620 0.083161 15 1 0 -1.328577 1.691572 0.414462 16 1 0 1.116622 1.687946 0.432946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382909 0.000000 3 H 1.100246 2.155024 0.000000 4 H 1.099644 2.154897 1.858094 0.000000 5 H 2.154899 1.099635 3.101330 2.483444 0.000000 6 H 2.154989 1.100227 2.482833 3.101391 1.858067 7 C 3.047174 2.711573 3.877329 3.334163 2.765500 8 C 2.899255 2.119729 3.569751 3.577187 2.402441 9 H 3.681278 2.577093 4.379785 4.347739 2.548412 10 H 2.916747 2.368516 3.250256 3.801979 3.041859 11 C 2.711220 3.046847 3.400199 2.764866 3.334216 12 C 2.119240 2.898642 2.390814 2.402050 3.576953 13 H 2.368515 2.916249 2.315644 3.041972 3.801727 14 H 2.576461 3.680654 2.602018 2.548032 4.347548 15 H 3.437004 3.898094 4.158436 3.146373 3.996963 16 H 3.898421 3.437535 4.834048 3.996842 3.147286 6 7 8 9 10 6 H 0.000000 7 C 3.400352 0.000000 8 C 2.391139 1.381810 0.000000 9 H 2.602804 2.153024 1.098871 0.000000 10 H 2.315269 2.167742 1.100737 1.852531 0.000000 11 C 3.876793 1.397487 2.421198 3.408496 2.761494 12 C 3.568789 2.421269 2.828592 3.916693 2.671239 13 H 3.249250 2.761437 2.671164 3.727653 2.094203 14 H 4.378767 3.408613 3.916732 4.996517 3.727724 15 H 4.833557 2.152038 3.397965 4.283667 3.847766 16 H 4.158882 1.101844 2.151670 2.476353 3.111945 11 12 13 14 15 11 C 0.000000 12 C 1.381847 0.000000 13 H 2.167725 1.100780 0.000000 14 H 2.153100 1.098881 1.852568 0.000000 15 H 1.101843 2.151705 3.111943 2.476453 0.000000 16 H 2.152050 3.398042 3.847711 4.283809 2.445271 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 -1.457432 0.688699 -0.252153 2 6 0 -1.454743 -0.694208 -0.252039 3 1 0 -2.003341 1.237684 0.529601 4 1 0 -1.303099 1.239185 -1.191495 5 1 0 -1.298641 -1.244255 -1.191335 6 1 0 -1.998255 -1.245144 0.529987 7 6 0 1.256608 -0.696242 -0.286695 8 6 0 0.386872 -1.413674 0.512210 9 1 0 0.277662 -2.497836 0.370141 10 1 0 0.091330 -1.047229 1.507195 11 6 0 1.253540 0.701242 -0.286675 12 6 0 0.380833 1.414911 0.512424 13 1 0 0.087042 1.046970 1.507423 14 1 0 0.267157 2.498670 0.370702 15 1 0 1.840385 1.226426 -1.057294 16 1 0 1.845690 -1.218839 -1.057366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762531 3.8580576 2.4539852 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1981433539 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: D:\Module 3\Diels Alder\tsdasimple reponeo_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654664766 A.U. after 2 cycles Convg = 0.1325D-08 -V/T = 1.0021 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.25D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.28D-07 Max=1.78D-06 LinEq1: Iter= 8 NonCon= 15 RMS=4.53D-08 Max=3.84D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.41D-09 Max=5.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -1.36475 -1.17079 -1.10552 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58397 -0.53129 -0.51042 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45566 -0.43862 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02314 0.03379 0.10685 0.15320 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212197 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895383 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891977 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895404 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165084 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169175 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890058 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165136 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169131 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.890070 0.000000 0.000000 0.000000 14 H 0.000000 0.897588 0.000000 0.000000 15 H 0.000000 0.000000 0.878541 0.000000 16 H 0.000000 0.000000 0.000000 0.878541 Mulliken atomic charges: 1 1 C -0.212134 2 C -0.212197 3 H 0.104617 4 H 0.108013 5 H 0.108023 6 H 0.104596 7 C -0.165084 8 C -0.169175 9 H 0.102406 10 H 0.109942 11 C -0.165136 12 C -0.169131 13 H 0.109930 14 H 0.102412 15 H 0.121459 16 H 0.121459 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000496 2 C 0.000423 7 C -0.043625 8 C 0.043173 11 C -0.043677 12 C 0.043211 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129120 2 C -0.129114 3 H 0.064656 4 H 0.052471 5 H 0.052477 6 H 0.064606 7 C -0.168902 8 C -0.032941 9 H 0.067396 10 H 0.044930 11 C -0.169045 12 C -0.032828 13 H 0.044910 14 H 0.067413 15 H 0.101527 16 H 0.101526 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011994 2 C -0.012032 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.067376 8 C 0.079385 9 H 0.000000 10 H 0.000000 11 C -0.067517 12 C 0.079494 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= -0.0007 Z= 0.1267 Tot= 0.5604 N-N= 1.421981433539D+02 E-N=-2.092147756823D+02 KE=-5.255005056169D+01 Exact polarizability: 66.746 -0.020 74.369 -8.405 -0.018 41.024 Approx polarizability: 55.329 -0.018 63.278 -7.314 -0.017 28.363 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 --- -955.4748 -4.1763 -2.8531 -0.0032 0.0113 0.0376 Low frequencies --- 4.6243 147.4709 246.7104 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3318104 1.4044344 1.2378088 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 -- -955.4748 147.4704 246.7104 Red. masses -- 6.2279 1.9529 4.8523 Frc consts -- 3.3499 0.0250 0.1740 IR Inten -- 5.6338 0.2691 0.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 2 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 3 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 4 1 -0.22 -0.06 -0.09 -0.22 0.23 0.29 -0.20 0.27 0.02 5 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 6 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 7 6 0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 8 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 9 1 -0.08 0.05 -0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 10 1 0.27 -0.08 0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 11 6 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 12 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 13 1 0.27 0.08 0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 14 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 15 1 0.12 0.05 0.13 -0.02 -0.08 -0.11 -0.22 -0.04 -0.09 16 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 4 5 6 A A A Frequencies -- 272.3727 389.7009 421.9904 Red. masses -- 2.8235 2.8259 2.0640 Frc consts -- 0.1234 0.2529 0.2166 IR Inten -- 0.4663 0.0430 2.4968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 2 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 3 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 4 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 5 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 6 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 7 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 8 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 9 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 0.28 0.02 0.12 11 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 12 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 13 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 -0.28 0.02 -0.12 14 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 15 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.01 0.35 16 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 7 8 9 A A A Frequencies -- 506.1898 629.6045 685.2770 Red. masses -- 3.5560 2.0824 1.0989 Frc consts -- 0.5368 0.4863 0.3041 IR Inten -- 0.8534 0.5500 1.2916 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 2 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 3 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 4 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 5 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 6 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 7 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 8 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 9 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 10 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 11 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 12 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 13 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 -0.01 0.03 -0.01 14 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 15 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 16 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 10 11 12 A A A Frequencies -- 729.3676 816.6926 876.1660 Red. masses -- 1.1436 1.2525 1.0230 Frc consts -- 0.3584 0.4922 0.4627 IR Inten -- 20.2902 0.3669 0.3659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 2 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 3 1 0.00 0.02 -0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 4 1 0.01 -0.01 -0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 5 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 6 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 7 6 0.05 0.00 0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 8 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 10 1 0.25 -0.14 0.15 0.36 -0.12 0.18 0.04 0.01 0.01 11 6 0.05 0.00 0.04 -0.07 -0.02 -0.03 -0.01 0.00 0.00 12 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 13 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 14 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 0.01 0.00 0.02 15 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 0.03 0.00 0.03 16 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 916.2782 923.2645 938.4838 Red. masses -- 1.2136 1.1533 1.0716 Frc consts -- 0.6003 0.5792 0.5561 IR Inten -- 2.0754 29.4102 0.9487 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 2 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 3 1 0.29 0.05 0.13 -0.08 0.01 -0.04 -0.42 -0.03 -0.22 4 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 5 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.03 -0.14 6 1 0.28 -0.05 0.13 -0.08 -0.01 -0.04 0.42 -0.03 0.22 7 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 8 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 9 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 10 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.05 0.00 0.02 11 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 12 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 13 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.03 14 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 15 1 -0.07 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 16 1 -0.07 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 16 17 18 A A A Frequencies -- 984.3735 992.5225 1046.4096 Red. masses -- 1.4587 1.2843 1.0831 Frc consts -- 0.8328 0.7454 0.6988 IR Inten -- 4.6322 2.4697 1.3656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 2 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 3 1 0.01 0.02 0.00 0.12 0.03 0.06 0.32 0.07 0.17 4 1 0.04 0.00 0.00 0.07 0.01 0.03 0.26 0.12 0.11 5 1 -0.04 0.00 0.00 0.07 -0.01 0.03 -0.26 0.12 -0.11 6 1 -0.01 0.02 0.00 0.12 -0.03 0.06 -0.32 0.06 -0.17 7 6 0.11 -0.02 0.08 -0.03 0.03 -0.02 0.01 0.00 0.00 8 6 -0.02 0.01 -0.02 0.01 0.09 0.04 -0.03 0.00 -0.01 9 1 0.15 -0.02 0.06 0.26 0.11 -0.42 0.27 -0.06 0.16 10 1 -0.17 0.02 -0.07 -0.29 -0.29 0.06 0.36 -0.09 0.15 11 6 -0.11 -0.02 -0.08 -0.03 -0.03 -0.02 -0.01 0.00 0.00 12 6 0.02 0.01 0.02 0.01 -0.09 0.04 0.03 0.00 0.01 13 1 0.17 0.02 0.07 -0.29 0.29 0.06 -0.36 -0.10 -0.15 14 1 -0.15 -0.02 -0.06 0.26 -0.11 -0.42 -0.27 -0.06 -0.16 15 1 0.49 0.05 0.42 0.02 0.13 0.12 -0.04 0.02 -0.01 16 1 -0.49 0.04 -0.42 0.02 -0.13 0.12 0.04 0.02 0.01 19 20 21 A A A Frequencies -- 1088.4951 1100.6011 1101.1065 Red. masses -- 1.5749 1.2116 1.3545 Frc consts -- 1.0994 0.8647 0.9676 IR Inten -- 0.1030 34.1981 1.2061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 -0.03 0.00 -0.02 0.08 0.02 0.03 2 6 0.04 -0.01 0.01 -0.06 0.01 -0.03 -0.07 0.01 -0.02 3 1 0.12 0.04 0.06 0.26 0.07 0.13 -0.33 -0.11 -0.16 4 1 0.19 0.01 0.04 0.29 0.10 0.10 -0.37 -0.06 -0.09 5 1 -0.20 0.01 -0.04 0.40 -0.11 0.12 0.23 -0.02 0.05 6 1 -0.12 0.04 -0.06 0.35 -0.10 0.17 0.21 -0.08 0.10 7 6 0.02 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 8 6 0.04 0.09 0.05 -0.07 0.03 -0.05 -0.04 0.06 -0.01 9 1 0.21 0.11 -0.36 0.33 -0.04 0.12 0.32 0.01 -0.04 10 1 -0.37 -0.22 0.02 0.37 -0.08 0.13 0.17 -0.17 0.12 11 6 -0.01 -0.06 0.08 0.00 -0.02 0.03 -0.02 -0.03 0.01 12 6 -0.04 0.09 -0.05 -0.05 -0.01 -0.04 0.06 0.06 0.03 13 1 0.37 -0.22 -0.02 0.29 0.02 0.08 -0.30 -0.19 -0.16 14 1 -0.21 0.11 0.36 0.19 0.04 0.13 -0.43 -0.01 -0.01 15 1 -0.01 -0.21 -0.02 -0.01 -0.07 -0.01 0.00 -0.13 -0.04 16 1 0.01 -0.21 0.02 -0.01 0.02 0.00 0.00 -0.14 0.04 22 23 24 A A A Frequencies -- 1170.6185 1208.3340 1268.0311 Red. masses -- 1.4782 1.1966 1.1693 Frc consts -- 1.1935 1.0294 1.1077 IR Inten -- 0.0815 0.2401 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 3 1 0.12 0.47 -0.10 0.04 0.01 0.02 0.05 0.02 0.02 4 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 0.01 0.00 0.00 5 1 0.03 -0.45 0.15 0.03 -0.01 0.01 -0.01 0.00 0.00 6 1 -0.13 0.47 0.10 0.04 -0.01 0.02 -0.05 0.02 -0.02 7 6 0.00 0.00 0.00 0.05 -0.05 -0.03 -0.01 0.04 0.02 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 0.05 0.00 -0.06 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 0.01 -0.05 10 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 0.12 0.18 -0.10 11 6 0.00 0.00 0.00 0.05 0.05 -0.03 0.01 0.04 -0.02 12 6 0.01 0.00 0.00 -0.02 0.05 0.01 -0.05 0.00 0.06 13 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 -0.12 0.18 0.10 14 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 0.01 0.05 15 1 -0.01 0.00 0.00 -0.22 0.62 0.16 0.27 -0.56 -0.22 16 1 0.01 0.00 0.00 -0.22 -0.62 0.16 -0.26 -0.56 0.22 25 26 27 A A A Frequencies -- 1353.7469 1370.9228 1393.0807 Red. masses -- 1.1962 1.2494 1.1026 Frc consts -- 1.2916 1.3835 1.2607 IR Inten -- 0.0215 0.4086 0.7174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 2 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 3 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 0.02 0.16 -0.11 4 1 -0.07 0.39 0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 5 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 0.06 0.16 -0.09 6 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 -0.02 0.16 0.11 7 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 8 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 9 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 0.22 0.03 -0.41 10 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 11 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 12 6 -0.02 0.02 0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 13 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 14 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 -0.22 0.02 0.41 15 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 16 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 28 29 30 A A A Frequencies -- 1395.6692 1484.1295 1540.6214 Red. masses -- 1.1157 1.8383 3.7956 Frc consts -- 1.2805 2.3856 5.3079 IR Inten -- 0.3077 0.9740 3.6772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 2 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 3 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 4 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 5 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 6 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 7 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 8 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 9 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 10 1 0.07 0.17 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 11 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 12 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 13 1 -0.07 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 14 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 15 1 -0.02 0.06 0.01 0.09 -0.07 -0.12 -0.12 0.05 0.05 16 1 0.02 0.06 -0.01 0.09 0.07 -0.12 -0.12 -0.05 0.05 31 32 33 A A A Frequencies -- 1689.7902 1720.4647 3144.5488 Red. masses -- 6.6532 8.8672 1.0979 Frc consts -- 11.1929 15.4642 6.3960 IR Inten -- 3.8906 0.0603 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 2 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 3 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.35 4 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 5 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 6 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.24 0.26 -0.34 7 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 8 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 9 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 10 1 -0.07 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 11 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 12 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 13 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 14 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 15 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 16 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 34 35 36 A A A Frequencies -- 3149.2320 3150.6874 3174.0567 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3830 6.5802 IR Inten -- 3.0218 0.7958 7.6857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 2 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 0.06 3 1 -0.02 0.02 0.03 0.08 -0.08 -0.11 0.28 -0.30 -0.40 4 1 0.00 -0.01 0.01 0.02 0.08 -0.12 0.05 0.22 -0.33 5 1 -0.01 0.02 0.03 -0.02 0.07 0.12 0.05 -0.22 -0.33 6 1 -0.03 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 7 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.00 0.00 0.00 8 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 9 1 -0.04 -0.29 -0.02 0.04 0.30 0.02 -0.01 -0.05 -0.01 10 1 0.15 -0.17 -0.50 -0.15 0.17 0.49 0.00 0.00 -0.01 11 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 12 6 -0.01 -0.04 0.05 -0.01 -0.03 0.04 0.00 0.00 0.00 13 1 0.17 0.19 -0.55 0.13 0.15 -0.42 0.00 0.00 -0.02 14 1 -0.04 0.32 -0.02 -0.03 0.26 -0.02 -0.01 0.05 -0.01 15 1 -0.15 -0.14 0.19 -0.18 -0.16 0.23 -0.03 -0.03 0.04 16 1 -0.13 0.12 0.17 0.20 -0.17 -0.25 -0.04 0.03 0.05 37 38 39 A A A Frequencies -- 3174.6090 3183.4655 3187.2058 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4431 6.4834 6.2888 IR Inten -- 12.3430 42.2015 18.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 3 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 4 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 -0.09 -0.28 0.49 5 1 0.00 -0.02 -0.03 -0.01 0.02 0.04 -0.09 0.28 0.49 6 1 0.00 0.00 -0.01 0.05 0.05 -0.07 0.19 0.18 -0.29 7 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 8 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 9 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 10 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 -0.02 0.03 0.06 11 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 12 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 13 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 -0.02 -0.03 0.06 14 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 15 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 -0.04 -0.04 0.06 16 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 40 41 42 A A A Frequencies -- 3195.9152 3197.9072 3198.5581 Red. masses -- 1.0517 1.0549 1.0506 Frc consts -- 6.3289 6.3562 6.3326 IR Inten -- 1.9250 4.5345 40.9253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 2 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 3 1 0.14 -0.14 -0.21 0.06 -0.05 -0.08 -0.18 0.17 0.26 4 1 -0.05 -0.17 0.29 -0.01 -0.04 0.08 0.06 0.19 -0.33 5 1 0.05 -0.17 -0.30 0.00 0.01 0.02 -0.06 0.19 0.34 6 1 -0.15 -0.15 0.22 0.03 0.02 -0.04 0.18 0.18 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.03 0.01 9 1 0.05 0.44 0.06 0.06 0.59 0.08 0.04 0.41 0.06 10 1 0.07 -0.10 -0.24 0.08 -0.12 -0.28 0.07 -0.10 -0.23 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 13 1 -0.07 -0.11 0.25 0.09 0.13 -0.30 -0.06 -0.08 0.20 14 1 -0.05 0.47 -0.07 0.07 -0.62 0.09 -0.04 0.34 -0.05 15 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 16 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.39416 467.78493 735.43281 X 0.99964 -0.00086 -0.02694 Y 0.00086 1.00000 -0.00006 Z 0.02694 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18516 0.11777 Rotational constants (GHZ): 4.37625 3.85806 2.45399 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.3 (Joules/Mol) 88.86886 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.18 354.96 391.88 560.69 607.15 (Kelvin) 728.29 905.86 985.96 1049.40 1175.04 1260.61 1318.32 1328.37 1350.27 1416.29 1428.02 1505.55 1566.10 1583.52 1584.24 1684.26 1738.52 1824.41 1947.74 1972.45 2004.33 2008.05 2135.33 2216.61 2431.23 2475.36 4524.30 4531.04 4533.13 4566.75 4567.55 4580.29 4585.67 4598.20 4601.07 4602.01 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.985 Vibration 1 0.617 1.905 2.705 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207491D-51 -51.683000 -119.004506 Total V=0 0.287242D+14 13.458248 30.988761 Vib (Bot) 0.526508D-64 -64.278595 -148.006935 Vib (Bot) 1 0.137598D+01 0.138611 0.319164 Vib (Bot) 2 0.792323D+00 -0.101098 -0.232786 Vib (Bot) 3 0.708687D+00 -0.149546 -0.344342 Vib (Bot) 4 0.460788D+00 -0.336499 -0.774817 Vib (Bot) 5 0.415464D+00 -0.381466 -0.878358 Vib (Bot) 6 0.322899D+00 -0.490934 -1.130416 Vib (V=0) 0.728876D+01 0.862653 1.986333 Vib (V=0) 1 0.196401D+01 0.293143 0.674986 Vib (V=0) 2 0.143690D+01 0.157426 0.362486 Vib (V=0) 3 0.136732D+01 0.135869 0.312850 Vib (V=0) 4 0.117995D+01 0.071862 0.165468 Vib (V=0) 5 0.115009D+01 0.060730 0.139836 Vib (V=0) 6 0.109520D+01 0.039494 0.090937 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134833D+06 5.129797 11.811795 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091258 -0.000025717 -0.000067999 2 6 -0.000082718 -0.000033595 -0.000090474 3 1 0.000015184 0.000008309 0.000013090 4 1 0.000028761 0.000006557 0.000000316 5 1 -0.000025718 0.000016041 0.000023469 6 1 -0.000007793 0.000002177 0.000013317 7 6 0.000067974 -0.000028918 -0.000026337 8 6 -0.000004766 0.000044121 0.000038993 9 1 0.000001915 -0.000002427 -0.000004502 10 1 0.000005601 -0.000014067 0.000015455 11 6 -0.000096329 -0.000027788 0.000017721 12 6 0.000021879 0.000048869 0.000062867 13 1 -0.000017094 0.000002880 0.000004142 14 1 0.000003828 0.000004317 0.000000676 15 1 -0.000003695 -0.000001393 -0.000002320 16 1 0.000001713 0.000000634 0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096329 RMS 0.000035509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104393 RMS 0.000023849 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10184 0.00765 0.01024 0.01246 0.01442 Eigenvalues --- 0.01983 0.02058 0.02394 0.02575 0.03158 Eigenvalues --- 0.03825 0.04524 0.05358 0.07214 0.08565 Eigenvalues --- 0.09975 0.10659 0.11217 0.11331 0.11574 Eigenvalues --- 0.11992 0.12482 0.12956 0.13521 0.17940 Eigenvalues --- 0.20066 0.20632 0.33020 0.33804 0.34203 Eigenvalues --- 0.34958 0.35529 0.36339 0.36426 0.36708 Eigenvalues --- 0.36902 0.38031 0.42869 0.48743 0.65956 Eigenvalues --- 0.71644 0.885161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R4 R8 D1 D4 D13 1 0.53552 0.53529 0.27843 -0.27836 -0.19114 D6 R1 D15 D8 R19 1 0.19109 -0.16934 -0.16880 0.16878 -0.13787 Angle between quadratic step and forces= 84.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033907 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 -0.00010 0.00000 0.00001 0.00001 2.61333 R2 2.07916 -0.00001 0.00000 -0.00005 -0.00005 2.07911 R3 2.07803 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R4 4.00478 0.00008 0.00000 0.00005 0.00005 4.00483 R5 4.47584 0.00000 0.00000 0.00044 0.00044 4.47628 R6 2.07801 -0.00001 0.00000 0.00000 0.00000 2.07801 R7 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R8 4.00571 0.00003 0.00000 -0.00088 -0.00088 4.00483 R9 4.47585 0.00001 0.00000 0.00043 0.00043 4.47628 R10 5.22484 -0.00001 0.00000 0.00037 0.00037 5.22521 R11 4.53922 0.00000 0.00000 0.00018 0.00018 4.53940 R12 5.22604 0.00000 0.00000 -0.00083 -0.00083 5.22521 R13 4.53996 0.00000 0.00000 -0.00055 -0.00055 4.53940 R14 2.61124 -0.00002 0.00000 0.00010 0.00010 2.61134 R15 2.64087 0.00006 0.00000 -0.00002 -0.00002 2.64085 R16 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R17 2.07657 0.00000 0.00000 0.00003 0.00003 2.07659 R18 2.08009 0.00001 0.00000 0.00005 0.00005 2.08015 R19 2.61131 -0.00005 0.00000 0.00003 0.00003 2.61134 R20 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R21 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R22 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A1 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A2 2.09486 -0.00003 0.00000 -0.00030 -0.00030 2.09455 A3 2.01175 0.00002 0.00000 0.00024 0.00024 2.01199 A4 2.09487 -0.00003 0.00000 -0.00032 -0.00032 2.09455 A5 2.09422 0.00001 0.00000 0.00002 0.00002 2.09424 A6 2.01174 0.00003 0.00000 0.00025 0.00025 2.01199 A7 2.11508 0.00001 0.00000 -0.00001 -0.00001 2.11507 A8 2.08822 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A9 2.06630 0.00000 0.00000 0.00005 0.00005 2.06635 A10 2.09446 0.00000 0.00000 -0.00008 -0.00008 2.09438 A11 2.11620 0.00001 0.00000 -0.00005 -0.00005 2.11615 A12 2.00274 -0.00001 0.00000 -0.00009 -0.00009 2.00265 A13 2.11514 -0.00001 0.00000 -0.00007 -0.00007 2.11507 A14 2.06628 0.00001 0.00000 0.00006 0.00006 2.06635 A15 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A16 2.11606 0.00002 0.00000 0.00009 0.00009 2.11615 A17 2.09451 -0.00001 0.00000 -0.00013 -0.00013 2.09438 A18 2.00272 -0.00001 0.00000 -0.00008 -0.00008 2.00265 D1 2.69651 0.00002 0.00000 0.00028 0.00028 2.69679 D2 -0.00033 -0.00001 0.00000 0.00033 0.00033 0.00000 D3 -0.00039 0.00002 0.00000 0.00039 0.00039 0.00000 D4 -2.69724 -0.00001 0.00000 0.00044 0.00044 -2.69679 D5 2.95117 0.00000 0.00000 0.00009 0.00009 2.95125 D6 -0.60364 0.00000 0.00000 -0.00055 -0.00055 -0.60419 D7 -0.01122 -0.00001 0.00000 -0.00001 -0.00001 -0.01123 D8 2.71716 0.00000 0.00000 -0.00065 -0.00065 2.71651 D9 0.00021 -0.00001 0.00000 -0.00021 -0.00021 0.00000 D10 -2.96465 0.00000 0.00000 -0.00001 -0.00001 -2.96467 D11 2.96478 -0.00001 0.00000 -0.00012 -0.00012 2.96467 D12 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D13 0.60346 0.00002 0.00000 0.00073 0.00073 0.60419 D14 -2.95163 0.00001 0.00000 0.00037 0.00037 -2.95126 D15 -2.71705 0.00001 0.00000 0.00054 0.00054 -2.71651 D16 0.01104 -0.00001 0.00000 0.00018 0.00018 0.01123 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.985868D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1192 -DE/DX = 0.0001 ! ! R5 R(1,13) 2.3685 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1197 -DE/DX = 0.0 ! ! R9 R(2,10) 2.3685 -DE/DX = 0.0 ! ! R10 R(4,11) 2.7649 -DE/DX = 0.0 ! ! R11 R(4,12) 2.402 -DE/DX = 0.0 ! ! R12 R(5,7) 2.7655 -DE/DX = 0.0 ! ! R13 R(5,8) 2.4024 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3818 -DE/DX = 0.0 ! ! R15 R(7,11) 1.3975 -DE/DX = 0.0001 ! ! R16 R(7,16) 1.1018 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R18 R(8,10) 1.1007 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R20 R(11,15) 1.1018 -DE/DX = 0.0 ! ! R21 R(12,13) 1.1008 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9915 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0265 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.2647 -DE/DX = 0.0 ! ! A4 A(1,2,5) 120.0274 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.9897 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.2643 -DE/DX = 0.0 ! ! A7 A(8,7,11) 121.1852 -DE/DX = 0.0 ! ! A8 A(8,7,16) 119.6461 -DE/DX = 0.0 ! ! A9 A(11,7,16) 118.3904 -DE/DX = 0.0 ! ! A10 A(7,8,9) 120.0035 -DE/DX = 0.0 ! ! A11 A(7,8,10) 121.2493 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7484 -DE/DX = 0.0 ! ! A13 A(7,11,12) 121.1884 -DE/DX = 0.0 ! ! A14 A(7,11,15) 118.3893 -DE/DX = 0.0 ! ! A15 A(12,11,15) 119.6464 -DE/DX = 0.0 ! ! A16 A(11,12,13) 121.241 -DE/DX = 0.0 ! ! A17 A(11,12,14) 120.0069 -DE/DX = 0.0 ! ! A18 A(13,12,14) 114.7476 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.4989 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.019 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0224 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -154.5404 -DE/DX = 0.0 ! ! D5 D(11,7,8,9) 169.0895 -DE/DX = 0.0 ! ! D6 D(11,7,8,10) -34.5859 -DE/DX = 0.0 ! ! D7 D(16,7,8,9) -0.6429 -DE/DX = 0.0 ! ! D8 D(16,7,8,10) 155.6817 -DE/DX = 0.0 ! ! D9 D(8,7,11,12) 0.0118 -DE/DX = 0.0 ! ! D10 D(8,7,11,15) -169.8622 -DE/DX = 0.0 ! ! D11 D(16,7,11,12) 169.8696 -DE/DX = 0.0 ! ! D12 D(16,7,11,15) -0.0043 -DE/DX = 0.0 ! ! D13 D(7,11,12,13) 34.5757 -DE/DX = 0.0 ! ! D14 D(7,11,12,14) -169.1159 -DE/DX = 0.0 ! ! D15 D(15,11,12,13) -155.6757 -DE/DX = 0.0 ! ! D16 D(15,11,12,14) 0.6327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-15|Freq|RAM1|ZDO|C6H10|KR207|15-Dec-2009|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||tsdasimplerep1 ||0,1|C,-0.7865041536,-1.0112377735,-1.6383343646|C,0.5963646235,-1.01 36051415,-1.6280253434|H,-1.3386081107,-1.9607405781,-1.573780002|H,-1 .3318264152,-0.18257156,-2.1128367658|H,1.1515466767,-0.1870207569,-2. 094639921|H,1.1441498329,-1.9649685627,-1.5549557922|C,0.5910907681,0. 7198075155,0.4571323997|C,1.3061722966,-0.4504717868,0.2883009461|H,2. 3914578283,-0.4119199066,0.1204096595|H,0.9346444637,-1.4086193214,0.6 826886734|C,-0.8063548781,0.7218734076,0.4465268515|C,-1.5223366226,-0 .4463167216,0.2670767475|H,-1.1594990915,-1.4054821438,0.6671610009|H, -2.604915,-0.4046198088,0.0831608895|H,-1.3285766706,1.6915717633,0.41 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 12:28:16 2009.