Entering Link 1 = C:\G09W\l1.exe PID= 3880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=F:\3rdyearlab-mod3\Diels-Alder\MJWTS_Guess2_AM1.chk ----------------------------------------------- # opt=(calcfc,ts,noeigen) 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.32173 2.80227 -1.56402 H 4.40277 3.72803 -2.13301 C 3.46166 1.77549 -2.1731 H 3.00744 2.06226 -3.12115 C 4.99732 2.71504 -0.41029 H 4.97052 1.82747 0.21717 H 5.6066 3.53935 -0.05205 C 3.1885 0.55554 -1.69121 H 2.53559 -0.12708 -2.22675 H 3.60061 0.19211 -0.75304 C 3.61105 1.95969 0.69674 H 4.08264 1.73524 1.65064 H 3.83339 2.93402 0.26786 C 2.80753 1.09066 0.08817 H 2.33635 1.31493 -0.86598 H 2.58557 0.11612 0.51677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4714 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3398 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3398 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0858 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.3648 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.4476 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0858 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(8,15) 1.4085 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.4642 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3309 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0875 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.8464 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.8691 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 127.2846 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.8456 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 127.2781 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 117.8763 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 122.5234 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.1724 calculate D2E/DX2 analytically ! ! A9 A(1,5,13) 89.278 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 116.3042 calculate D2E/DX2 analytically ! ! A11 A(6,5,13) 79.8168 calculate D2E/DX2 analytically ! ! A12 A(7,5,13) 101.1163 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 121.172 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 122.5098 calculate D2E/DX2 analytically ! ! A15 A(3,8,15) 80.9766 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 116.3182 calculate D2E/DX2 analytically ! ! A17 A(9,8,15) 105.3148 calculate D2E/DX2 analytically ! ! A18 A(10,8,15) 84.4902 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 116.2418 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 121.88 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 121.8782 calculate D2E/DX2 analytically ! ! A22 A(5,13,11) 103.0951 calculate D2E/DX2 analytically ! ! A23 A(11,14,15) 121.8787 calculate D2E/DX2 analytically ! ! A24 A(11,14,16) 121.88 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 116.2413 calculate D2E/DX2 analytically ! ! A26 A(8,15,14) 98.0902 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,13) 102.5758 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,13) -77.4242 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,15) 77.497 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 180.0 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,15) -102.503 calculate D2E/DX2 analytically ! ! D17 D(1,5,13,11) 107.7974 calculate D2E/DX2 analytically ! ! D18 D(6,5,13,11) -15.4706 calculate D2E/DX2 analytically ! ! D19 D(7,5,13,11) -130.5291 calculate D2E/DX2 analytically ! ! D20 D(3,8,15,14) -116.5511 calculate D2E/DX2 analytically ! ! D21 D(9,8,15,14) 123.4553 calculate D2E/DX2 analytically ! ! D22 D(10,8,15,14) 7.6447 calculate D2E/DX2 analytically ! ! D23 D(12,11,13,5) 85.5835 calculate D2E/DX2 analytically ! ! D24 D(14,11,13,5) -94.387 calculate D2E/DX2 analytically ! ! D25 D(12,11,14,15) -179.9681 calculate D2E/DX2 analytically ! ! D26 D(12,11,14,16) -0.0009 calculate D2E/DX2 analytically ! ! D27 D(13,11,14,15) 0.0007 calculate D2E/DX2 analytically ! ! D28 D(13,11,14,16) 179.9679 calculate D2E/DX2 analytically ! ! D29 D(11,14,15,8) 102.3887 calculate D2E/DX2 analytically ! ! D30 D(16,14,15,8) -77.5803 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 84 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 4.321730 2.802265 -1.564021 2 1 0 4.402765 3.728034 -2.133011 3 6 0 3.461662 1.775494 -2.173103 4 1 0 3.007437 2.062256 -3.121153 5 6 0 4.997324 2.715044 -0.410293 6 1 0 4.970525 1.827470 0.217168 7 1 0 5.606600 3.539346 -0.052054 8 6 0 3.188496 0.555541 -1.691207 9 1 0 2.535586 -0.127080 -2.226751 10 1 0 3.600608 0.192106 -0.753036 11 6 0 3.611048 1.959685 0.696743 12 1 0 4.082640 1.735238 1.650643 13 1 0 3.833385 2.934021 0.267863 14 6 0 2.807527 1.090663 0.088167 15 1 0 2.336349 1.314933 -0.865980 16 1 0 2.585575 0.116118 0.516772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089662 0.000000 3 C 1.471380 2.167878 0.000000 4 H 2.167865 2.387087 1.089657 0.000000 5 C 1.339822 2.085044 2.519625 3.425572 0.000000 6 H 2.131618 3.075359 2.827148 3.879849 1.087296 7 H 2.116654 2.411473 3.494393 4.284485 1.085830 8 C 2.519557 3.425545 1.339824 2.085118 3.094520 9 H 3.494365 4.284513 2.116668 2.411595 4.175804 10 H 2.826773 3.879507 2.131435 3.075271 2.904050 11 C 2.515167 3.429487 2.879629 3.866678 1.928174 12 H 3.395552 4.288327 3.874050 4.902350 2.458479 13 H 1.900431 2.592073 2.727394 3.595497 1.364770 14 C 2.819951 3.799230 2.451577 3.359121 2.771694 15 H 2.577044 3.420307 1.785221 2.468736 3.041175 16 H 3.815668 4.834198 3.279708 4.147279 3.664751 6 7 8 9 10 6 H 0.000000 7 H 1.845966 0.000000 8 C 2.904364 4.175781 0.000000 9 H 3.965090 5.253867 1.085850 0.000000 10 H 2.343584 3.964770 1.087238 1.846073 0.000000 11 C 1.447636 2.652971 2.802228 3.749404 2.286112 12 H 1.688696 2.911432 3.655016 4.571191 2.896771 13 H 1.587486 1.900804 3.148176 4.156649 2.935051 14 C 2.288687 3.721629 1.896752 2.629772 1.464243 15 H 2.893922 4.037949 1.408485 1.992686 1.694652 16 H 2.950674 4.600940 2.330618 2.754735 1.627415 11 12 13 14 15 11 C 0.000000 12 H 1.087520 0.000000 13 H 1.087522 1.846968 0.000000 14 C 1.330869 2.117243 2.117226 0.000000 15 H 2.117231 3.091856 2.479549 1.087521 0.000000 16 H 2.117245 2.479600 3.091855 1.087521 1.846963 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 0.675233 -1.213561 -0.142433 2 1 0 1.088090 -2.089038 -0.642887 3 6 0 -0.794384 -1.142076 -0.133715 4 1 0 -1.296136 -1.973066 -0.628744 5 6 0 1.533816 -0.333136 0.389365 6 1 0 1.204845 0.565658 0.905272 7 1 0 2.606982 -0.485352 0.324771 8 6 0 -1.556991 -0.182714 0.407747 9 1 0 -2.640579 -0.229925 0.356003 10 1 0 -1.135935 0.679438 0.919111 11 6 0 0.729182 1.298776 -0.248822 12 1 0 1.285793 2.106928 0.219977 13 1 0 1.320527 0.492377 -0.676297 14 6 0 -0.600841 1.296441 -0.296203 15 1 0 -1.157447 0.488027 -0.764559 16 1 0 -1.192231 2.102573 0.131713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8521133 4.3350441 2.5117691 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 147.1149497389 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) = 0.394533007616 A.U. after 17 cycles Convg = 0.4410D-08 -V/T = 1.0182 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=1.64D-02 Max=9.29D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.00D-03 Max=3.32D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.97D-04 Max=7.07D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.65D-04 Max=1.22D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.89D-05 Max=1.80D-04 LinEq1: Iter= 5 NonCon= 32 RMS=4.62D-06 Max=3.12D-05 LinEq1: Iter= 6 NonCon= 0 RMS=9.45D-07 Max=6.29D-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 -- -1.48889 -1.22793 -1.16265 -0.88046 -0.84933 Alpha occ. eigenvalues -- -0.65927 -0.63282 -0.61086 -0.57246 -0.52383 Alpha occ. eigenvalues -- -0.51456 -0.48245 -0.45670 -0.43769 -0.40114 Alpha occ. eigenvalues -- -0.30872 -0.29640 Alpha virt. eigenvalues -- 0.02049 0.04565 0.09300 0.14080 0.14166 Alpha virt. eigenvalues -- 0.14384 0.14590 0.15957 0.16816 0.18377 Alpha virt. eigenvalues -- 0.18439 0.19160 0.19716 0.20531 0.20952 Alpha virt. eigenvalues -- 0.21198 0.22005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.215748 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205330 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880616 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.178370 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850367 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876628 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.185125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877024 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846856 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.289044 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890786 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.827630 0.000000 0.000000 0.000000 14 C 0.000000 4.288566 0.000000 0.000000 15 H 0.000000 0.000000 0.815677 0.000000 16 H 0.000000 0.000000 0.000000 0.892006 Mulliken atomic charges: 1 1 C -0.215748 2 H 0.119772 3 C -0.205330 4 H 0.119384 5 C -0.178370 6 H 0.149633 7 H 0.123372 8 C -0.185125 9 H 0.122976 10 H 0.153144 11 C -0.289044 12 H 0.109214 13 H 0.172370 14 C -0.288566 15 H 0.184323 16 H 0.107994 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.095977 3 C -0.085946 5 C 0.094635 8 C 0.090995 11 C -0.007460 14 C 0.003751 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.215748 2 H 0.119772 3 C -0.205330 4 H 0.119384 5 C -0.178370 6 H 0.149633 7 H 0.123372 8 C -0.185125 9 H 0.122976 10 H 0.153144 11 C -0.289044 12 H 0.109214 13 H 0.172370 14 C -0.288566 15 H 0.184323 16 H 0.107994 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.095977 2 H 0.000000 3 C -0.085946 4 H 0.000000 5 C 0.094635 6 H 0.000000 7 H 0.000000 8 C 0.090995 9 H 0.000000 10 H 0.000000 11 C -0.007460 12 H 0.000000 13 H 0.000000 14 C 0.003751 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= 0.0091 Y= 0.5209 Z= 0.4026 Tot= 0.6584 N-N= 1.471149497389D+02 E-N=-2.487920843068D+02 KE=-2.163643996627D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.778 0.327 53.039 0.413 8.456 16.676 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 -0.012380128 -0.025057419 -0.071883505 2 1 -0.001679195 0.007236565 -0.007683888 3 6 0.058540573 0.051720263 -0.036582848 4 1 -0.002368626 0.006039340 -0.009007683 5 6 0.085242364 0.017454398 -0.066147596 6 1 0.082522894 -0.042922557 -0.014679031 7 1 0.010363981 0.008988196 0.004459337 8 6 0.043427459 -0.037232055 -0.091665831 9 1 -0.006599229 -0.009659614 -0.005559637 10 1 0.062534607 -0.057620287 -0.023244619 11 6 -0.077832688 -0.018394308 0.088906443 12 1 -0.002882262 -0.002954239 0.020769521 13 1 -0.077981166 0.058519441 0.049642178 14 6 -0.058783112 0.011966218 0.103982167 15 1 -0.088206150 0.041580022 0.036910715 16 1 -0.013919320 -0.009663965 0.021784277 ------------------------------------------------------------------- Cartesian Forces: Max 0.103982167 RMS 0.047219623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.132872987 RMS 0.036910771 Search for a saddle point. Step number 1 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00123 0.00883 0.01724 0.01878 0.02090 Eigenvalues --- 0.02165 0.02659 0.03486 0.03613 0.04075 Eigenvalues --- 0.04397 0.04961 0.06030 0.07342 0.08429 Eigenvalues --- 0.08730 0.09192 0.09612 0.09908 0.10650 Eigenvalues --- 0.11537 0.12122 0.12390 0.12473 0.15552 Eigenvalues --- 0.16227 0.18614 0.20823 0.34421 0.35695 Eigenvalues --- 0.36265 0.37853 0.37902 0.38161 0.39093 Eigenvalues --- 0.39999 0.41109 0.41754 0.45065 0.73980 Eigenvalues --- 0.76153 0.85128 Eigenvectors required to have negative eigenvalues: D12 A18 D30 A26 D8 1 -0.35915 0.30889 -0.27826 -0.26150 0.25962 D15 D25 D28 D16 A17 1 -0.24329 -0.24276 0.21872 0.21402 -0.20154 RFO step: Lambda0=4.657231495D-02 Lambda=-1.96120606D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.04944971 RMS(Int)= 0.00315016 Iteration 2 RMS(Cart)= 0.00242540 RMS(Int)= 0.00169032 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00169031 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.01004 0.00000 0.00476 0.00476 2.06393 R2 2.78050 -0.03480 0.00000 -0.04792 -0.04867 2.73183 R3 2.53190 0.05524 0.00000 0.02506 0.02432 2.55622 R4 2.05915 0.01041 0.00000 0.00281 0.00281 2.06197 R5 2.53190 0.05749 0.00000 0.03016 0.03001 2.56191 R6 2.05469 0.03868 0.00000 0.01233 0.01234 2.06704 R7 2.05192 0.01411 0.00000 0.00818 0.00818 2.06010 R8 2.57904 0.13287 0.00000 0.08777 0.08701 2.66605 R9 2.73564 0.10121 0.00000 0.08657 0.08672 2.82236 R10 2.05196 0.01278 0.00000 0.01038 0.01038 2.06234 R11 2.05458 0.03137 0.00000 0.00301 0.00300 2.05758 R12 2.66165 0.12448 0.00000 0.05593 0.05561 2.71726 R13 2.76702 0.09927 0.00000 0.08812 0.08930 2.85632 R14 2.05511 0.01758 0.00000 0.00763 0.00763 2.06275 R15 2.05512 0.07906 0.00000 0.02221 0.02239 2.07750 R16 2.51498 0.04127 0.00000 0.02583 0.02660 2.54158 R17 2.05512 0.08323 0.00000 0.01865 0.01920 2.07432 R18 2.05512 0.02009 0.00000 0.01060 0.01060 2.06572 A1 2.00445 -0.00315 0.00000 0.02083 0.02079 2.02524 A2 2.05720 0.00441 0.00000 0.00120 0.00120 2.05840 A3 2.22153 -0.00126 0.00000 -0.02203 -0.02280 2.19873 A4 2.00443 -0.00107 0.00000 0.02455 0.02405 2.02849 A5 2.22142 -0.00574 0.00000 -0.03092 -0.03122 2.19020 A6 2.05733 0.00682 0.00000 0.00637 0.00583 2.06316 A7 2.13844 0.00502 0.00000 0.00247 0.00013 2.13857 A8 2.11486 -0.00962 0.00000 -0.00374 -0.00413 2.11073 A9 1.55820 0.05378 0.00000 0.05867 0.05896 1.61715 A10 2.02989 0.00460 0.00000 0.00127 0.00109 2.03098 A11 1.39307 -0.03372 0.00000 0.06004 0.06013 1.45320 A12 1.76481 -0.01073 0.00000 -0.05155 -0.05148 1.71334 A13 2.11485 -0.00696 0.00000 -0.00808 -0.00901 2.10584 A14 2.13820 0.00183 0.00000 0.00654 0.00014 2.13834 A15 1.41331 0.06850 0.00000 0.09899 0.10206 1.51537 A16 2.03013 0.00513 0.00000 0.00154 0.00161 2.03174 A17 1.83809 -0.01288 0.00000 -0.10087 -0.10228 1.73581 A18 1.47463 -0.04619 0.00000 0.10456 0.10480 1.57943 A19 2.02880 0.01070 0.00000 -0.00273 -0.00404 2.02476 A20 2.12721 0.00232 0.00000 -0.01020 -0.01153 2.11568 A21 2.12718 -0.01302 0.00000 0.01296 0.01389 2.14107 A22 1.79935 0.01604 0.00000 -0.06036 -0.06001 1.73934 A23 2.12718 -0.02040 0.00000 0.02777 0.02726 2.15445 A24 2.12721 0.00310 0.00000 -0.00417 -0.00756 2.11965 A25 2.02879 0.01730 0.00000 -0.02353 -0.02665 2.00214 A26 1.71200 0.03064 0.00000 -0.09053 -0.08986 1.62214 D1 0.00000 -0.00125 0.00000 -0.01282 -0.01244 -0.01244 D2 3.14159 0.00582 0.00000 0.04399 0.04433 -3.09726 D3 3.14159 -0.00799 0.00000 -0.05719 -0.05684 3.08475 D4 0.00000 -0.00092 0.00000 -0.00039 -0.00006 -0.00006 D5 3.14159 0.00392 0.00000 0.07486 0.07490 -3.06669 D6 0.00000 -0.00965 0.00000 -0.01024 -0.00999 -0.00999 D7 1.79029 0.00974 0.00000 -0.03507 -0.03465 1.75564 D8 0.00000 0.01084 0.00000 0.12041 0.12005 0.12005 D9 3.14159 -0.00274 0.00000 0.03531 0.03516 -3.10643 D10 -1.35131 0.01666 0.00000 0.01048 0.01051 -1.34080 D11 3.14159 0.00301 0.00000 -0.03117 -0.03032 3.11127 D12 0.00000 -0.01218 0.00000 -0.16544 -0.16424 -0.16424 D13 1.35258 -0.02216 0.00000 0.02868 0.02886 1.38144 D14 0.00000 0.01027 0.00000 0.02714 0.02748 0.02748 D15 3.14159 -0.00493 0.00000 -0.10712 -0.10644 3.03515 D16 -1.78902 -0.01490 0.00000 0.08699 0.08666 -1.70235 D17 1.88142 0.01471 0.00000 -0.00598 -0.00374 1.87768 D18 -0.27001 0.01709 0.00000 0.01256 0.01049 -0.25952 D19 -2.27816 0.01571 0.00000 -0.00221 -0.00200 -2.28016 D20 -2.03420 -0.00701 0.00000 0.04369 0.03625 -1.99795 D21 2.15470 -0.01550 0.00000 0.02729 0.02635 2.18105 D22 0.13343 -0.00860 0.00000 0.00132 0.00740 0.14083 D23 1.49371 0.02528 0.00000 0.07094 0.07049 1.56420 D24 -1.64736 0.03118 0.00000 0.00995 0.00846 -1.63890 D25 -3.14104 0.00415 0.00000 -0.10496 -0.10578 3.03637 D26 -0.00002 0.00044 0.00000 0.02750 0.02795 0.02793 D27 0.00001 -0.00208 0.00000 -0.04053 -0.04059 -0.04057 D28 3.14103 -0.00580 0.00000 0.09193 0.09314 -3.04902 D29 1.78702 -0.04167 0.00000 -0.02548 -0.02322 1.76380 D30 -1.35403 -0.03814 0.00000 -0.15089 -0.14876 -1.50279 Item Value Threshold Converged? Maximum Force 0.132873 0.000450 NO RMS Force 0.036911 0.000300 NO Maximum Displacement 0.197363 0.001800 NO RMS Displacement 0.049487 0.001200 NO Predicted change in Energy=-4.949686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.343730 2.804015 -1.612089 2 1 0 4.441221 3.739122 -2.167906 3 6 0 3.492136 1.798353 -2.206445 4 1 0 3.014090 2.067514 -3.149642 5 6 0 4.979765 2.704631 -0.422400 6 1 0 4.990009 1.781191 0.163785 7 1 0 5.578473 3.529825 -0.036337 8 6 0 3.197866 0.593120 -1.659859 9 1 0 2.520813 -0.097074 -2.166084 10 1 0 3.705048 0.212265 -0.774840 11 6 0 3.607909 1.950491 0.703935 12 1 0 4.065087 1.723954 1.668906 13 1 0 3.797632 2.957214 0.305031 14 6 0 2.803991 1.065202 0.088421 15 1 0 2.250162 1.289372 -0.832407 16 1 0 2.561325 0.101938 0.544677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092183 0.000000 3 C 1.445623 2.160748 0.000000 4 H 2.162047 2.407236 1.091145 0.000000 5 C 1.352693 2.099284 2.493430 3.421644 0.000000 6 H 2.148854 3.093776 2.803910 3.868468 1.093828 7 H 2.129410 2.425023 3.472775 4.290348 1.090157 8 C 2.490651 3.420728 1.355706 2.104059 3.027367 9 H 3.470771 4.290032 2.130198 2.428199 4.115389 10 H 2.797510 3.862810 2.147207 3.091772 2.821525 11 C 2.575636 3.484406 2.916652 3.900817 1.928561 12 H 3.465415 4.350116 3.918182 4.943787 2.484336 13 H 1.999261 2.672266 2.782768 3.652434 1.410813 14 C 2.878541 3.862821 2.505487 3.396149 2.771761 15 H 2.699087 3.547615 1.920818 2.560990 3.101901 16 H 3.889708 4.911337 3.363466 4.209095 3.682133 6 7 8 9 10 6 H 0.000000 7 H 1.855817 0.000000 8 C 2.819392 4.114287 0.000000 9 H 3.879833 5.199953 1.091344 0.000000 10 H 2.234653 3.880890 1.088826 1.853015 0.000000 11 C 1.493528 2.631619 2.756468 3.689351 2.284215 12 H 1.767525 2.908498 3.620985 4.517529 2.895984 13 H 1.680698 1.901529 3.132005 4.131023 2.951175 14 C 2.301520 3.713177 1.853236 2.552228 1.511497 15 H 2.956526 4.090356 1.437911 1.942725 1.811123 16 H 2.977160 4.603387 2.346577 2.718359 1.749686 11 12 13 14 15 11 C 0.000000 12 H 1.091558 0.000000 13 H 1.099368 1.858122 0.000000 14 C 1.344945 2.126558 2.148011 0.000000 15 H 2.154275 3.120798 2.543644 1.097681 0.000000 16 H 2.130223 2.481154 3.120655 1.093131 1.844772 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 0.772246 -1.192705 -0.132911 2 1 0 1.278572 -2.022320 -0.631144 3 6 0 -0.672435 -1.244168 -0.124306 4 1 0 -1.127416 -2.099657 -0.626032 5 6 0 1.534954 -0.196385 0.372462 6 1 0 1.113140 0.634720 0.944997 7 1 0 2.621741 -0.226867 0.292426 8 6 0 -1.490689 -0.296065 0.394827 9 1 0 -2.575079 -0.402612 0.333375 10 1 0 -1.118765 0.534636 0.992449 11 6 0 0.605034 1.374894 -0.248567 12 1 0 1.085684 2.241520 0.209074 13 1 0 1.276583 0.648202 -0.727680 14 6 0 -0.734277 1.255769 -0.279070 15 1 0 -1.258044 0.451274 -0.811385 16 1 0 -1.385411 2.033064 0.129307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6877676 4.4556400 2.5020664 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 146.6624855388 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) = 0.344530996910 A.U. after 16 cycles Convg = 0.3193D-08 -V/T = 1.0159 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 -0.006450859 -0.018474217 -0.048501724 2 1 -0.001131054 0.005740428 -0.005854657 3 6 0.042253796 0.032844173 -0.023764058 4 1 -0.001972298 0.004262909 -0.007152143 5 6 0.071085574 0.011630557 -0.060989811 6 1 0.069828707 -0.033969157 -0.016367662 7 1 0.007395037 0.006033626 0.003808189 8 6 0.042213798 -0.023548282 -0.078378540 9 1 -0.004663751 -0.007435190 -0.003672909 10 1 0.055706404 -0.047219699 -0.022057730 11 6 -0.067967815 -0.009170814 0.071177833 12 1 -0.001608308 -0.002363007 0.013778605 13 1 -0.067949069 0.043672075 0.045053638 14 6 -0.055005403 0.009996830 0.081262196 15 1 -0.074430747 0.034413771 0.036583936 16 1 -0.007304012 -0.006414003 0.015074836 ------------------------------------------------------------------- Cartesian Forces: Max 0.081262196 RMS 0.038902351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110697499 RMS 0.028882812 Search for a saddle point. Step number 2 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00476 0.00884 0.01726 0.01878 0.02090 Eigenvalues --- 0.02164 0.02664 0.03483 0.03636 0.04068 Eigenvalues --- 0.04390 0.04956 0.06025 0.07331 0.08455 Eigenvalues --- 0.08692 0.09153 0.09528 0.09888 0.10356 Eigenvalues --- 0.11524 0.12106 0.12342 0.12458 0.15545 Eigenvalues --- 0.16204 0.18579 0.20875 0.34405 0.35691 Eigenvalues --- 0.36264 0.37837 0.37870 0.38157 0.39098 Eigenvalues --- 0.39986 0.41059 0.41720 0.45080 0.73908 Eigenvalues --- 0.76116 0.84702 Eigenvectors required to have negative eigenvalues: D12 A18 D15 A26 D8 1 -0.37325 0.32981 -0.27558 -0.27519 0.26556 D25 D30 A11 D28 D16 1 -0.24036 -0.23291 0.20460 0.20262 0.19837 RFO step: Lambda0=3.745029048D-02 Lambda=-1.48072862D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.04435720 RMS(Int)= 0.00257985 Iteration 2 RMS(Cart)= 0.00191170 RMS(Int)= 0.00140900 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00140900 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06393 0.00779 0.00000 0.00387 0.00387 2.06780 R2 2.73183 -0.02383 0.00000 -0.04098 -0.04157 2.69026 R3 2.55622 0.03750 0.00000 0.02023 0.01965 2.57586 R4 2.06197 0.00810 0.00000 0.00247 0.00247 2.06444 R5 2.56191 0.03930 0.00000 0.02665 0.02658 2.58849 R6 2.06704 0.02821 0.00000 0.00595 0.00596 2.07300 R7 2.06010 0.00998 0.00000 0.00587 0.00587 2.06597 R8 2.66605 0.11070 0.00000 0.09702 0.09643 2.76249 R9 2.82236 0.08551 0.00000 0.09217 0.09241 2.91477 R10 2.06234 0.00930 0.00000 0.00914 0.00914 2.07148 R11 2.05758 0.02363 0.00000 -0.00308 -0.00315 2.05443 R12 2.71726 0.10470 0.00000 0.06923 0.06908 2.78634 R13 2.85632 0.08402 0.00000 0.10506 0.10569 2.96200 R14 2.06275 0.01200 0.00000 0.00560 0.00560 2.06835 R15 2.07750 0.05501 0.00000 0.00877 0.00891 2.08642 R16 2.54158 0.02862 0.00000 0.02561 0.02622 2.56780 R17 2.07432 0.05705 0.00000 0.00453 0.00503 2.07934 R18 2.06572 0.01357 0.00000 0.00785 0.00785 2.07357 A1 2.02524 -0.00276 0.00000 0.02002 0.02008 2.04532 A2 2.05840 0.00313 0.00000 0.00168 0.00176 2.06017 A3 2.19873 -0.00055 0.00000 -0.02309 -0.02384 2.17489 A4 2.02849 -0.00168 0.00000 0.02174 0.02146 2.04995 A5 2.19020 -0.00293 0.00000 -0.02666 -0.02695 2.16325 A6 2.06316 0.00436 0.00000 0.00278 0.00247 2.06563 A7 2.13857 0.00292 0.00000 -0.00044 -0.00249 2.13607 A8 2.11073 -0.00631 0.00000 -0.00296 -0.00331 2.10742 A9 1.61715 0.03904 0.00000 0.04845 0.04869 1.66584 A10 2.03098 0.00279 0.00000 -0.00212 -0.00232 2.02865 A11 1.45320 -0.02615 0.00000 0.06162 0.06150 1.51470 A12 1.71334 -0.00708 0.00000 -0.04501 -0.04501 1.66833 A13 2.10584 -0.00438 0.00000 -0.01297 -0.01431 2.09153 A14 2.13834 0.00075 0.00000 0.00131 -0.00474 2.13359 A15 1.51537 0.04973 0.00000 0.08648 0.08785 1.60322 A16 2.03174 0.00256 0.00000 -0.00339 -0.00391 2.02783 A17 1.73581 -0.00840 0.00000 -0.08437 -0.08473 1.65109 A18 1.57943 -0.03500 0.00000 0.10999 0.10935 1.68878 A19 2.02476 0.00724 0.00000 -0.00356 -0.00446 2.02030 A20 2.11568 0.00257 0.00000 -0.01390 -0.01485 2.10083 A21 2.14107 -0.00949 0.00000 0.01446 0.01492 2.15598 A22 1.73934 0.01316 0.00000 -0.06359 -0.06313 1.67621 A23 2.15445 -0.01453 0.00000 0.02164 0.02110 2.17554 A24 2.11965 0.00269 0.00000 -0.01735 -0.01967 2.09999 A25 2.00214 0.01223 0.00000 -0.01599 -0.01805 1.98409 A26 1.62214 0.02365 0.00000 -0.09351 -0.09238 1.52975 D1 -0.01244 -0.00077 0.00000 -0.00645 -0.00629 -0.01874 D2 -3.09726 0.00430 0.00000 0.03885 0.03901 -3.05825 D3 3.08475 -0.00577 0.00000 -0.04425 -0.04413 3.04063 D4 -0.00006 -0.00070 0.00000 0.00105 0.00118 0.00111 D5 -3.06669 0.00181 0.00000 0.07311 0.07305 -2.99365 D6 -0.00999 -0.00678 0.00000 -0.00740 -0.00721 -0.01720 D7 1.75564 0.00805 0.00000 -0.03085 -0.03067 1.72496 D8 0.12005 0.00703 0.00000 0.11116 0.11076 0.23082 D9 -3.10643 -0.00156 0.00000 0.03065 0.03051 -3.07592 D10 -1.34080 0.01326 0.00000 0.00720 0.00705 -1.33376 D11 3.11127 0.00198 0.00000 -0.01886 -0.01857 3.09270 D12 -0.16424 -0.00763 0.00000 -0.15722 -0.15639 -0.32063 D13 1.38144 -0.01749 0.00000 0.02863 0.02913 1.41057 D14 0.02748 0.00733 0.00000 0.02673 0.02657 0.05405 D15 3.03515 -0.00229 0.00000 -0.11163 -0.11126 2.92390 D16 -1.70235 -0.01215 0.00000 0.07422 0.07426 -1.62809 D17 1.87768 0.01085 0.00000 -0.00321 -0.00153 1.87615 D18 -0.25952 0.01169 0.00000 0.00383 0.00205 -0.25747 D19 -2.28016 0.01110 0.00000 -0.00312 -0.00297 -2.28313 D20 -1.99795 -0.00661 0.00000 0.02371 0.01753 -1.98041 D21 2.18105 -0.00987 0.00000 0.02583 0.02502 2.20607 D22 0.14083 -0.00499 0.00000 0.01621 0.02168 0.16251 D23 1.56420 0.01798 0.00000 0.05449 0.05403 1.61823 D24 -1.63890 0.02389 0.00000 -0.00112 -0.00251 -1.64142 D25 3.03637 0.00469 0.00000 -0.09528 -0.09572 2.94066 D26 0.02793 0.00005 0.00000 0.01756 0.01766 0.04559 D27 -0.04057 -0.00166 0.00000 -0.03725 -0.03710 -0.07767 D28 -3.04902 -0.00630 0.00000 0.07559 0.07627 -2.97274 D29 1.76380 -0.03063 0.00000 -0.00737 -0.00527 1.75853 D30 -1.50279 -0.02678 0.00000 -0.11364 -0.11237 -1.61516 Item Value Threshold Converged? Maximum Force 0.110697 0.000450 NO RMS Force 0.028883 0.000300 NO Maximum Displacement 0.164576 0.001800 NO RMS Displacement 0.044332 0.001200 NO Predicted change in Energy=-3.627768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.364453 2.804133 -1.651042 2 1 0 4.477482 3.746462 -2.195637 3 6 0 3.519326 1.815567 -2.230012 4 1 0 3.023122 2.065384 -3.170664 5 6 0 4.963109 2.693098 -0.431495 6 1 0 5.012572 1.742919 0.114475 7 1 0 5.551631 3.517746 -0.020610 8 6 0 3.205067 0.627924 -1.624195 9 1 0 2.510016 -0.065698 -2.111433 10 1 0 3.792138 0.221838 -0.804221 11 6 0 3.601941 1.948398 0.703525 12 1 0 4.050599 1.712122 1.673503 13 1 0 3.756379 2.980143 0.342065 14 6 0 2.796900 1.047746 0.081328 15 1 0 2.169078 1.270136 -0.794532 16 1 0 2.555442 0.093218 0.565691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094233 0.000000 3 C 1.423625 2.155830 0.000000 4 H 2.157353 2.427317 1.092453 0.000000 5 C 1.363089 2.111304 2.467637 3.414765 0.000000 6 H 2.159464 3.104372 2.780590 3.854094 1.096983 7 H 2.139379 2.436566 3.450961 4.292500 1.093265 8 C 2.465924 3.416266 1.369770 2.119189 2.962801 9 H 3.447728 4.290756 2.138206 2.434494 4.055960 10 H 2.777210 3.850807 2.155755 3.096789 2.759932 11 C 2.618719 3.522037 2.937704 3.918936 1.922401 12 H 3.513345 4.392155 3.940861 4.964521 2.495197 13 H 2.091222 2.747211 2.833374 3.703204 1.461844 14 C 2.922880 3.910499 2.540422 3.414999 2.768147 15 H 2.811837 3.663881 2.044815 2.647228 3.156458 16 H 3.941508 4.966425 3.422209 4.250708 3.681117 6 7 8 9 10 6 H 0.000000 7 H 1.859797 0.000000 8 C 2.744679 4.053260 0.000000 9 H 3.806383 5.144321 1.096179 0.000000 10 H 2.155725 3.817443 1.087159 1.853461 0.000000 11 C 1.542427 2.605478 2.705447 3.629445 2.300105 12 H 1.832187 2.895410 3.572845 4.456432 2.902907 13 H 1.777792 1.908791 3.114973 4.104902 2.987223 14 C 2.322406 3.701329 1.803237 2.475937 1.567425 15 H 3.022462 4.134292 1.474467 1.906547 1.932187 16 H 2.993760 4.587842 2.345960 2.682222 1.850032 11 12 13 14 15 11 C 0.000000 12 H 1.094523 0.000000 13 H 1.104084 1.862035 0.000000 14 C 1.358821 2.132646 2.173187 0.000000 15 H 2.181126 3.134752 2.595284 1.100340 0.000000 16 H 2.134445 2.466494 3.134740 1.097284 1.839733 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 1.047215 -0.999331 -0.125212 2 1 0 1.756760 -1.667583 -0.622534 3 6 0 -0.320753 -1.393401 -0.116207 4 1 0 -0.579197 -2.327256 -0.620762 5 6 0 1.514587 0.186394 0.358142 6 1 0 0.903298 0.847334 0.984924 7 1 0 2.571243 0.450729 0.264157 8 6 0 -1.336077 -0.620658 0.382044 9 1 0 -2.372402 -0.971240 0.313260 10 1 0 -1.154235 0.208655 1.061079 11 6 0 0.236990 1.487768 -0.249969 12 1 0 0.479282 2.451724 0.208358 13 1 0 1.065874 0.986672 -0.779927 14 6 0 -1.044830 1.037095 -0.265020 15 1 0 -1.399311 0.178784 -0.855270 16 1 0 -1.854098 1.654982 0.144045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6445803 4.5070164 2.5048223 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 146.4129907906 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) = 0.306715999380 A.U. after 17 cycles Convg = 0.4110D-08 -V/T = 1.0142 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 -0.006443195 -0.013900305 -0.036431698 2 1 -0.000499647 0.004361656 -0.004626962 3 6 0.031346801 0.026089561 -0.015763998 4 1 -0.001361722 0.002889477 -0.005879986 5 6 0.059694057 0.004690960 -0.047257826 6 1 0.060039322 -0.027783827 -0.016366139 7 1 0.005021586 0.004025283 0.003192517 8 6 0.037878706 -0.019671703 -0.057006949 9 1 -0.003088417 -0.005852008 -0.002945933 10 1 0.051506715 -0.041375076 -0.021329363 11 6 -0.053535368 0.002012203 0.055984624 12 1 -0.000445235 -0.001898179 0.008923692 13 1 -0.060329370 0.033968110 0.040037969 14 6 -0.050199034 0.005501322 0.053769454 15 1 -0.066618721 0.031663175 0.035420157 16 1 -0.002966480 -0.004720648 0.010280440 ------------------------------------------------------------------- Cartesian Forces: Max 0.066618721 RMS 0.031877207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090980492 RMS 0.022330663 Search for a saddle point. Step number 3 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03441 0.00885 0.01728 0.01879 0.02087 Eigenvalues --- 0.02156 0.02659 0.03466 0.03695 0.04053 Eigenvalues --- 0.04395 0.04947 0.05999 0.07302 0.08297 Eigenvalues --- 0.08603 0.09099 0.09291 0.09781 0.09983 Eigenvalues --- 0.11509 0.12065 0.12229 0.12421 0.15524 Eigenvalues --- 0.16152 0.18542 0.21134 0.34357 0.35645 Eigenvalues --- 0.36363 0.37734 0.37817 0.38148 0.39147 Eigenvalues --- 0.39938 0.40833 0.41620 0.45164 0.73793 Eigenvalues --- 0.76032 0.84032 Eigenvectors required to have negative eigenvalues: D12 A18 A26 D15 D8 1 0.35760 -0.35545 0.31954 0.29395 -0.25588 A22 A11 D25 D5 D28 1 0.23695 -0.23269 0.22495 -0.20044 -0.18656 RFO step: Lambda0=7.042703805D-03 Lambda=-1.12072330D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.03324090 RMS(Int)= 0.00090925 Iteration 2 RMS(Cart)= 0.00081246 RMS(Int)= 0.00042355 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00042355 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06780 0.00601 0.00000 0.00491 0.00491 2.07271 R2 2.69026 -0.01771 0.00000 -0.02927 -0.02971 2.66055 R3 2.57586 0.02911 0.00000 0.01366 0.01332 2.58919 R4 2.06444 0.00634 0.00000 0.00497 0.00497 2.06941 R5 2.58849 0.03152 0.00000 0.01840 0.01824 2.60673 R6 2.07300 0.02097 0.00000 0.00482 0.00482 2.07782 R7 2.06597 0.00694 0.00000 0.00320 0.00320 2.06917 R8 2.76249 0.09098 0.00000 0.14066 0.14048 2.90296 R9 2.91477 0.07012 0.00000 0.12032 0.12052 3.03528 R10 2.07148 0.00697 0.00000 0.00596 0.00596 2.07744 R11 2.05443 0.01925 0.00000 0.00142 0.00137 2.05581 R12 2.78634 0.08791 0.00000 0.14003 0.13985 2.92618 R13 2.96200 0.06980 0.00000 0.13560 0.13586 3.09786 R14 2.06835 0.00814 0.00000 0.00354 0.00354 2.07189 R15 2.08642 0.03479 0.00000 -0.00293 -0.00276 2.08366 R16 2.56780 0.02494 0.00000 0.02207 0.02252 2.59032 R17 2.07934 0.03472 0.00000 -0.00929 -0.00895 2.07039 R18 2.07357 0.00930 0.00000 0.00513 0.00513 2.07869 A1 2.04532 -0.00205 0.00000 0.01024 0.01050 2.05582 A2 2.06017 0.00260 0.00000 0.00282 0.00309 2.06325 A3 2.17489 -0.00079 0.00000 -0.01400 -0.01461 2.16028 A4 2.04995 -0.00190 0.00000 0.00903 0.00920 2.05914 A5 2.16325 -0.00110 0.00000 -0.00973 -0.01015 2.15310 A6 2.06563 0.00271 0.00000 -0.00055 -0.00038 2.06525 A7 2.13607 0.00148 0.00000 -0.00325 -0.00380 2.13227 A8 2.10742 -0.00364 0.00000 0.00026 0.00019 2.10760 A9 1.66584 0.02631 0.00000 0.02507 0.02515 1.69099 A10 2.02865 0.00128 0.00000 -0.00254 -0.00257 2.02608 A11 1.51470 -0.01705 0.00000 0.03286 0.03271 1.54741 A12 1.66833 -0.00484 0.00000 -0.02457 -0.02452 1.64381 A13 2.09153 -0.00309 0.00000 -0.01059 -0.01115 2.08038 A14 2.13359 0.00057 0.00000 -0.00168 -0.00332 2.13027 A15 1.60322 0.03277 0.00000 0.03860 0.03868 1.64190 A16 2.02783 0.00067 0.00000 -0.00518 -0.00552 2.02231 A17 1.65109 -0.00504 0.00000 -0.03453 -0.03436 1.61673 A18 1.68878 -0.02185 0.00000 0.06014 0.05966 1.74844 A19 2.02030 0.00455 0.00000 -0.00102 -0.00134 2.01896 A20 2.10083 0.00218 0.00000 -0.00826 -0.00863 2.09220 A21 2.15598 -0.00625 0.00000 0.00723 0.00771 2.16370 A22 1.67621 0.00701 0.00000 -0.04211 -0.04192 1.63428 A23 2.17554 -0.00953 0.00000 0.00774 0.00800 2.18354 A24 2.09999 0.00143 0.00000 -0.01688 -0.01755 2.08244 A25 1.98409 0.00849 0.00000 -0.00035 -0.00095 1.98313 A26 1.52975 0.01247 0.00000 -0.06246 -0.06205 1.46770 D1 -0.01874 -0.00033 0.00000 -0.00024 -0.00024 -0.01898 D2 -3.05825 0.00290 0.00000 0.01420 0.01423 -3.04401 D3 3.04063 -0.00364 0.00000 -0.01376 -0.01381 3.02682 D4 0.00111 -0.00041 0.00000 0.00068 0.00067 0.00178 D5 -2.99365 0.00194 0.00000 0.03904 0.03891 -2.95474 D6 -0.01720 -0.00450 0.00000 -0.00217 -0.00214 -0.01934 D7 1.72496 0.00538 0.00000 -0.01558 -0.01547 1.70950 D8 0.23082 0.00548 0.00000 0.05236 0.05221 0.28303 D9 -3.07592 -0.00096 0.00000 0.01114 0.01116 -3.06476 D10 -1.33376 0.00892 0.00000 -0.00226 -0.00217 -1.33592 D11 3.09270 0.00171 0.00000 0.00077 0.00065 3.09335 D12 -0.32063 -0.00637 0.00000 -0.07690 -0.07671 -0.39733 D13 1.41057 -0.01118 0.00000 0.01932 0.01932 1.42989 D14 0.05405 0.00522 0.00000 0.01481 0.01465 0.06870 D15 2.92390 -0.00286 0.00000 -0.06285 -0.06270 2.86120 D16 -1.62809 -0.00767 0.00000 0.03336 0.03333 -1.59476 D17 1.87615 0.00698 0.00000 -0.00427 -0.00381 1.87233 D18 -0.25747 0.00697 0.00000 -0.00339 -0.00387 -0.26134 D19 -2.28313 0.00701 0.00000 -0.00388 -0.00383 -2.28696 D20 -1.98041 -0.00560 0.00000 0.00248 0.00091 -1.97950 D21 2.20607 -0.00573 0.00000 0.01172 0.01147 2.21754 D22 0.16251 -0.00223 0.00000 0.01394 0.01520 0.17771 D23 1.61823 0.01087 0.00000 0.01603 0.01565 1.63388 D24 -1.64142 0.01566 0.00000 -0.00450 -0.00524 -1.64666 D25 2.94066 0.00323 0.00000 -0.04225 -0.04250 2.89816 D26 0.04559 -0.00002 0.00000 0.00685 0.00677 0.05235 D27 -0.07767 -0.00188 0.00000 -0.02135 -0.02131 -0.09898 D28 -2.97274 -0.00513 0.00000 0.02775 0.02796 -2.94479 D29 1.75853 -0.01904 0.00000 0.00688 0.00775 1.76628 D30 -1.61516 -0.01667 0.00000 -0.04153 -0.04125 -1.65641 Item Value Threshold Converged? Maximum Force 0.090980 0.000450 NO RMS Force 0.022331 0.000300 NO Maximum Displacement 0.128549 0.001800 NO RMS Displacement 0.033430 0.001200 NO Predicted change in Energy=-3.973839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.376852 2.804427 -1.677515 2 1 0 4.494195 3.751608 -2.217988 3 6 0 3.538495 1.825173 -2.243564 4 1 0 3.031741 2.064215 -3.184451 5 6 0 4.964138 2.684573 -0.445439 6 1 0 5.037631 1.719718 0.076704 7 1 0 5.549876 3.507057 -0.021927 8 6 0 3.220401 0.641251 -1.611145 9 1 0 2.522087 -0.055294 -2.096656 10 1 0 3.847945 0.217011 -0.830309 11 6 0 3.583262 1.954408 0.716715 12 1 0 4.044960 1.699539 1.677944 13 1 0 3.711779 2.998671 0.386905 14 6 0 2.771949 1.046622 0.086939 15 1 0 2.101053 1.274516 -0.748708 16 1 0 2.552892 0.087639 0.579239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096829 0.000000 3 C 1.407903 2.150621 0.000000 4 H 2.151300 2.433129 1.095084 0.000000 5 C 1.370139 2.121637 2.450363 3.408987 0.000000 6 H 2.165757 3.112798 2.764448 3.844138 1.099536 7 H 2.147241 2.448868 3.436576 4.292360 1.094957 8 C 2.453796 3.415426 1.379424 2.129721 2.928252 9 H 3.434216 4.289107 2.142621 2.436260 4.024550 10 H 2.773485 3.851840 2.163154 3.101666 2.735484 11 C 2.661701 3.559805 2.963437 3.941488 1.946936 12 H 3.548244 4.426183 3.956073 4.980209 2.514744 13 H 2.177586 2.822155 2.885566 3.753698 1.536182 14 C 2.962919 3.949148 2.573904 3.435838 2.787831 15 H 2.895267 3.744583 2.145707 2.724453 3.205852 16 H 3.975010 5.001781 3.458129 4.278027 3.688921 6 7 8 9 10 6 H 0.000000 7 H 1.861908 0.000000 8 C 2.704487 4.020561 0.000000 9 H 3.768571 5.114915 1.099335 0.000000 10 H 2.120414 3.791365 1.087886 1.853560 0.000000 11 C 1.606202 2.612256 2.697218 3.616636 2.341343 12 H 1.884085 2.901975 3.552179 4.432402 2.920280 13 H 1.868108 1.950436 3.129072 4.112195 3.039372 14 C 2.363573 3.712475 1.802477 2.458605 1.639319 15 H 3.082694 4.172150 1.548470 1.939749 2.043675 16 H 3.014988 4.586473 2.355809 2.679887 1.918521 11 12 13 14 15 11 C 0.000000 12 H 1.096396 0.000000 13 H 1.102623 1.861595 0.000000 14 C 1.370738 2.139662 2.187180 0.000000 15 H 2.192411 3.138162 2.618544 1.095602 0.000000 16 H 2.136677 2.455940 3.139127 1.099997 1.837466 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 -1.365342 0.531295 -0.131039 2 1 0 -2.279980 0.859729 -0.639569 3 6 0 -0.267703 1.412919 -0.120057 4 1 0 -0.375215 2.373652 -0.634490 5 6 0 -1.320334 -0.747247 0.359456 6 1 0 -0.515628 -1.090844 1.025314 7 1 0 -2.182370 -1.415249 0.261486 8 6 0 0.970556 1.076421 0.386196 9 1 0 1.792972 1.802786 0.318632 10 1 0 1.098782 0.280809 1.116987 11 6 0 0.378114 -1.476262 -0.252403 12 1 0 0.530554 -2.445259 0.237381 13 1 0 -0.560602 -1.370815 -0.821148 14 6 0 1.389506 -0.551144 -0.265293 15 1 0 1.419313 0.341029 -0.900496 16 1 0 2.363395 -0.811732 0.174739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6588370 4.4044706 2.4893537 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 145.8678324957 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) = 0.265915184944 A.U. after 19 cycles Convg = 0.5581D-08 -V/T = 1.0123 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 -0.003542701 -0.007876645 -0.024631713 2 1 -0.000132841 0.002976217 -0.003261353 3 6 0.020277514 0.016729026 -0.011865313 4 1 -0.000844866 0.001767999 -0.004307988 5 6 0.048557425 -0.000763395 -0.035949474 6 1 0.050440635 -0.021303819 -0.016115091 7 1 0.002725506 0.002698573 0.002578533 8 6 0.033010899 -0.016174337 -0.039154794 9 1 -0.002126232 -0.003682346 -0.001430204 10 1 0.044967832 -0.034633415 -0.020620522 11 6 -0.044009673 0.004406062 0.041368227 12 1 0.000056994 -0.001415916 0.005676477 13 1 -0.051223550 0.026681326 0.033862238 14 6 -0.038900083 0.005536353 0.036193760 15 1 -0.057998127 0.028352902 0.030672377 16 1 -0.001258733 -0.003298586 0.006984840 ------------------------------------------------------------------- Cartesian Forces: Max 0.057998127 RMS 0.025513117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072802826 RMS 0.016980776 Search for a saddle point. Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04182 0.00885 0.01726 0.01874 0.02085 Eigenvalues --- 0.02151 0.02648 0.03454 0.03686 0.04061 Eigenvalues --- 0.04451 0.04946 0.05849 0.07262 0.07460 Eigenvalues --- 0.08487 0.09012 0.09102 0.09552 0.09905 Eigenvalues --- 0.11480 0.12049 0.12157 0.12397 0.15497 Eigenvalues --- 0.16097 0.18480 0.21141 0.34311 0.35626 Eigenvalues --- 0.36168 0.37510 0.37776 0.38142 0.39022 Eigenvalues --- 0.39896 0.40737 0.41528 0.45035 0.73506 Eigenvalues --- 0.75946 0.83301 Eigenvectors required to have negative eigenvalues: A18 D12 A26 D15 D8 1 -0.35840 0.35118 0.33367 0.29100 -0.25119 A22 A11 D25 D5 D16 1 0.24889 -0.23655 0.22053 -0.19926 -0.18759 RFO step: Lambda0=1.128658724D-04 Lambda=-8.70992354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.03011043 RMS(Int)= 0.00029411 Iteration 2 RMS(Cart)= 0.00041583 RMS(Int)= 0.00001925 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07271 0.00416 0.00000 0.00479 0.00479 2.07750 R2 2.66055 -0.01019 0.00000 0.00042 0.00040 2.66095 R3 2.58919 0.02037 0.00000 -0.00252 -0.00255 2.58664 R4 2.06941 0.00448 0.00000 0.00546 0.00546 2.07487 R5 2.60673 0.02236 0.00000 -0.00197 -0.00197 2.60477 R6 2.07782 0.01444 0.00000 0.00403 0.00403 2.08185 R7 2.06917 0.00448 0.00000 0.00092 0.00092 2.07009 R8 2.90296 0.07280 0.00000 0.15762 0.15763 3.06059 R9 3.03528 0.05656 0.00000 0.13523 0.13523 3.17051 R10 2.07744 0.00432 0.00000 0.00110 0.00110 2.07854 R11 2.05581 0.01482 0.00000 0.00802 0.00802 2.06383 R12 2.92618 0.07112 0.00000 0.16531 0.16530 3.09149 R13 3.09786 0.05637 0.00000 0.13692 0.13692 3.23478 R14 2.07189 0.00533 0.00000 0.00056 0.00056 2.07245 R15 2.08366 0.02181 0.00000 -0.00290 -0.00290 2.08076 R16 2.59032 0.01708 0.00000 0.00080 0.00082 2.59114 R17 2.07039 0.02140 0.00000 -0.00555 -0.00552 2.06486 R18 2.07869 0.00625 0.00000 0.00124 0.00124 2.07993 A1 2.05582 -0.00099 0.00000 -0.00505 -0.00504 2.05079 A2 2.06325 0.00224 0.00000 0.00351 0.00352 2.06678 A3 2.16028 -0.00145 0.00000 0.00170 0.00167 2.16194 A4 2.05914 -0.00117 0.00000 -0.00662 -0.00662 2.05253 A5 2.15310 -0.00098 0.00000 0.00645 0.00644 2.15954 A6 2.06525 0.00191 0.00000 0.00050 0.00050 2.06575 A7 2.13227 0.00066 0.00000 -0.00089 -0.00091 2.13136 A8 2.10760 -0.00204 0.00000 0.00393 0.00392 2.11152 A9 1.69099 0.01700 0.00000 0.00520 0.00516 1.69615 A10 2.02608 0.00057 0.00000 -0.00079 -0.00084 2.02524 A11 1.54741 -0.01009 0.00000 -0.01433 -0.01432 1.53309 A12 1.64381 -0.00361 0.00000 -0.00286 -0.00285 1.64096 A13 2.08038 -0.00220 0.00000 0.00192 0.00190 2.08228 A14 2.13027 0.00019 0.00000 0.00165 0.00166 2.13193 A15 1.64190 0.02112 0.00000 0.00432 0.00432 1.64621 A16 2.02231 -0.00004 0.00000 -0.00131 -0.00132 2.02098 A17 1.61673 -0.00393 0.00000 -0.00069 -0.00068 1.61605 A18 1.74844 -0.01196 0.00000 -0.01040 -0.01042 1.73802 A19 2.01896 0.00262 0.00000 -0.00106 -0.00111 2.01785 A20 2.09220 0.00118 0.00000 0.00511 0.00506 2.09726 A21 2.16370 -0.00344 0.00000 -0.00201 -0.00203 2.16167 A22 1.63428 0.00255 0.00000 0.00401 0.00401 1.63829 A23 2.18354 -0.00581 0.00000 -0.00218 -0.00214 2.18140 A24 2.08244 0.00030 0.00000 0.00161 0.00158 2.08401 A25 1.98313 0.00555 0.00000 0.00269 0.00265 1.98579 A26 1.46770 0.00449 0.00000 -0.00399 -0.00398 1.46372 D1 -0.01898 -0.00007 0.00000 0.00113 0.00112 -0.01786 D2 -3.04401 0.00222 0.00000 -0.00226 -0.00225 -3.04626 D3 3.02682 -0.00244 0.00000 0.00326 0.00323 3.03005 D4 0.00178 -0.00015 0.00000 -0.00013 -0.00014 0.00164 D5 -2.95474 0.00210 0.00000 -0.00815 -0.00816 -2.96289 D6 -0.01934 -0.00264 0.00000 0.00504 0.00504 -0.01430 D7 1.70950 0.00322 0.00000 0.00574 0.00575 1.71525 D8 0.28303 0.00465 0.00000 -0.00985 -0.00985 0.27318 D9 -3.06476 -0.00009 0.00000 0.00334 0.00335 -3.06140 D10 -1.33592 0.00576 0.00000 0.00405 0.00406 -1.33186 D11 3.09335 0.00089 0.00000 -0.00024 -0.00025 3.09310 D12 -0.39733 -0.00602 0.00000 0.00711 0.00711 -0.39023 D13 1.42989 -0.00630 0.00000 -0.00214 -0.00217 1.42772 D14 0.06870 0.00338 0.00000 -0.00320 -0.00321 0.06549 D15 2.86120 -0.00354 0.00000 0.00415 0.00415 2.86535 D16 -1.59476 -0.00381 0.00000 -0.00510 -0.00512 -1.59988 D17 1.87233 0.00432 0.00000 -0.00656 -0.00657 1.86576 D18 -0.26134 0.00413 0.00000 -0.00408 -0.00406 -0.26540 D19 -2.28696 0.00430 0.00000 -0.00225 -0.00229 -2.28925 D20 -1.97950 -0.00456 0.00000 -0.00070 -0.00072 -1.98022 D21 2.21754 -0.00388 0.00000 -0.00296 -0.00297 2.21457 D22 0.17771 -0.00126 0.00000 0.00002 -0.00001 0.17770 D23 1.63388 0.00580 0.00000 -0.01273 -0.01272 1.62116 D24 -1.64666 0.00898 0.00000 0.00459 0.00456 -1.64209 D25 2.89816 0.00125 0.00000 0.01002 0.01002 2.90818 D26 0.05235 0.00011 0.00000 0.00057 0.00058 0.05293 D27 -0.09898 -0.00214 0.00000 -0.00750 -0.00752 -0.10650 D28 -2.94479 -0.00328 0.00000 -0.01695 -0.01696 -2.96175 D29 1.76628 -0.01064 0.00000 0.00142 0.00141 1.76770 D30 -1.65641 -0.01021 0.00000 0.01029 0.01029 -1.64612 Item Value Threshold Converged? Maximum Force 0.072803 0.000450 NO RMS Force 0.016981 0.000300 NO Maximum Displacement 0.084478 0.001800 NO RMS Displacement 0.030277 0.001200 NO Predicted change in Energy=-3.413347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.388587 2.806184 -1.693218 2 1 0 4.495051 3.755521 -2.237303 3 6 0 3.550499 1.824579 -2.256108 4 1 0 3.038976 2.070543 -3.195998 5 6 0 4.986963 2.686975 -0.467933 6 1 0 5.062355 1.720558 0.055541 7 1 0 5.570142 3.511001 -0.042628 8 6 0 3.239010 0.635185 -1.633005 9 1 0 2.539373 -0.060325 -2.119406 10 1 0 3.869814 0.205777 -0.851697 11 6 0 3.553799 1.955178 0.751306 12 1 0 4.038302 1.691499 1.699179 13 1 0 3.675637 3.001033 0.429218 14 6 0 2.740518 1.050769 0.118273 15 1 0 2.060997 1.287535 -0.704004 16 1 0 2.539232 0.079121 0.594530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099366 0.000000 3 C 1.408115 2.149668 0.000000 4 H 2.149643 2.424541 1.097974 0.000000 5 C 1.368791 2.124722 2.450454 3.408369 0.000000 6 H 2.165803 3.117699 2.764100 3.845654 1.101667 7 H 2.148787 2.456056 3.438382 4.292489 1.095445 8 C 2.457314 3.417501 1.378383 2.131481 2.936422 9 H 3.437747 4.289436 2.143345 2.439109 4.033078 10 H 2.781977 3.861542 2.166760 3.108599 2.748024 11 C 2.719702 3.613721 3.010250 3.982407 2.018918 12 H 3.587977 4.468187 3.987475 5.010497 2.566574 13 H 2.247442 2.889814 2.934396 3.796490 1.619595 14 C 3.013157 3.992845 2.625364 3.480432 2.840303 15 H 2.950002 3.790327 2.217218 2.789189 3.251990 16 H 4.011331 5.035914 3.492194 4.310870 3.731101 6 7 8 9 10 6 H 0.000000 7 H 1.863644 0.000000 8 C 2.711791 4.029118 0.000000 9 H 3.777218 5.123762 1.099915 0.000000 10 H 2.130679 3.803973 1.092130 1.856871 0.000000 11 C 1.677760 2.667687 2.743431 3.651343 2.393719 12 H 1.936770 2.948052 3.585822 4.460635 2.956810 13 H 1.924120 2.017884 3.168697 4.142281 3.080893 14 C 2.417329 3.753052 1.867667 2.506431 1.711772 15 H 3.126111 4.206580 1.635946 2.012196 2.112779 16 H 3.057937 4.622790 2.400168 2.717516 1.969280 11 12 13 14 15 11 C 0.000000 12 H 1.096691 0.000000 13 H 1.101089 1.859894 0.000000 14 C 1.371172 2.143371 2.185100 0.000000 15 H 2.189094 3.138186 2.612916 1.092679 0.000000 16 H 2.138578 2.463173 3.139477 1.100653 1.837162 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 -1.477327 0.060073 -0.145886 2 1 0 -2.438874 0.071615 -0.678709 3 6 0 -0.726818 1.251439 -0.132859 4 1 0 -1.137011 2.116969 -0.669652 5 6 0 -1.032966 -1.127135 0.370513 6 1 0 -0.169511 -1.182633 1.052447 7 1 0 -1.625180 -2.043092 0.268988 8 6 0 0.540187 1.352151 0.400521 9 1 0 1.079292 2.308340 0.330663 10 1 0 0.913039 0.649987 1.149317 11 6 0 0.880783 -1.290838 -0.251415 12 1 0 1.321087 -2.145406 0.276390 13 1 0 -0.024964 -1.509084 -0.838260 14 6 0 1.529896 -0.083175 -0.269177 15 1 0 1.281514 0.751953 -0.928582 16 1 0 2.518070 0.006261 0.207216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024127 4.2317335 2.4338131 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 144.8908836702 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) = 0.229959277083 A.U. after 16 cycles Convg = 0.7495D-08 -V/T = 1.0107 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 0.004216289 -0.001592491 -0.009438788 2 1 -0.000464629 0.001904436 -0.002082560 3 6 0.009089475 0.000837009 -0.008230374 4 1 -0.000740856 0.001404555 -0.002596625 5 6 0.043142917 0.000582807 -0.040394188 6 1 0.039555601 -0.014253413 -0.014240500 7 1 0.001351307 0.001945174 0.002058898 8 6 0.033583970 -0.008988488 -0.045256273 9 1 -0.001825140 -0.001932132 0.000228698 10 1 0.033704521 -0.025667650 -0.017471010 11 6 -0.049072364 -0.005879832 0.033114425 12 1 0.000643508 -0.001326213 0.003651923 13 1 -0.040253039 0.019416698 0.026999165 14 6 -0.027904400 0.013781365 0.045828731 15 1 -0.044891004 0.022324943 0.023306849 16 1 -0.000136156 -0.002556767 0.004521630 ------------------------------------------------------------------- Cartesian Forces: Max 0.049072364 RMS 0.022149755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060866453 RMS 0.014208911 Search for a saddle point. Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05863 0.00884 0.01727 0.01877 0.02087 Eigenvalues --- 0.02142 0.02625 0.03441 0.03574 0.04093 Eigenvalues --- 0.04508 0.04952 0.06017 0.06916 0.07303 Eigenvalues --- 0.08578 0.08793 0.09072 0.09742 0.10038 Eigenvalues --- 0.11425 0.12080 0.12152 0.12387 0.15469 Eigenvalues --- 0.16047 0.18298 0.20113 0.34300 0.35007 Eigenvalues --- 0.35820 0.37540 0.37778 0.38142 0.38721 Eigenvalues --- 0.39892 0.40865 0.41531 0.44093 0.73352 Eigenvalues --- 0.75941 0.83431 Eigenvectors required to have negative eigenvalues: A18 D12 A26 D15 A22 1 -0.32271 0.30360 0.30299 0.25823 0.24316 A11 D8 D25 R12 D5 1 -0.23613 -0.23329 0.20527 0.20102 -0.19520 RFO step: Lambda0=3.136284302D-02 Lambda=-6.78895978D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.04390930 RMS(Int)= 0.00217987 Iteration 2 RMS(Cart)= 0.00174923 RMS(Int)= 0.00112357 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00112356 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07750 0.00263 0.00000 -0.00064 -0.00064 2.07686 R2 2.66095 -0.00101 0.00000 -0.02336 -0.02361 2.63734 R3 2.58664 0.00836 0.00000 0.02091 0.02062 2.60726 R4 2.07487 0.00288 0.00000 -0.00088 -0.00088 2.07399 R5 2.60477 0.00793 0.00000 0.02788 0.02791 2.63267 R6 2.08185 0.00908 0.00000 0.00018 0.00017 2.08202 R7 2.07009 0.00298 0.00000 0.00260 0.00260 2.07269 R8 3.06059 0.06087 0.00000 0.09900 0.09874 3.15933 R9 3.17051 0.04943 0.00000 0.07911 0.07922 3.24973 R10 2.07854 0.00228 0.00000 0.00446 0.00446 2.08299 R11 2.06383 0.00874 0.00000 -0.00116 -0.00121 2.06262 R12 3.09149 0.05926 0.00000 0.08121 0.08118 3.17267 R13 3.23478 0.04902 0.00000 0.09616 0.09635 3.33113 R14 2.07245 0.00376 0.00000 0.00505 0.00505 2.07750 R15 2.08076 0.02008 0.00000 0.00104 0.00109 2.08185 R16 2.59114 0.00083 0.00000 0.02544 0.02570 2.61684 R17 2.06486 0.02196 0.00000 0.00065 0.00091 2.06577 R18 2.07993 0.00424 0.00000 0.00676 0.00676 2.08669 A1 2.05079 -0.00102 0.00000 0.02463 0.02476 2.07555 A2 2.06678 0.00145 0.00000 0.00643 0.00658 2.07336 A3 2.16194 -0.00062 0.00000 -0.03336 -0.03402 2.12792 A4 2.05253 -0.00078 0.00000 0.02451 0.02446 2.07699 A5 2.15954 -0.00102 0.00000 -0.03186 -0.03222 2.12732 A6 2.06575 0.00159 0.00000 0.00423 0.00417 2.06992 A7 2.13136 0.00117 0.00000 -0.00325 -0.00527 2.12609 A8 2.11152 -0.00187 0.00000 -0.00463 -0.00504 2.10649 A9 1.69615 0.01384 0.00000 0.02796 0.02816 1.72431 A10 2.02524 0.00063 0.00000 -0.00509 -0.00546 2.01978 A11 1.53309 -0.01183 0.00000 0.07683 0.07663 1.60972 A12 1.64096 -0.00231 0.00000 -0.03569 -0.03574 1.60522 A13 2.08228 -0.00129 0.00000 -0.01746 -0.01894 2.06333 A14 2.13193 0.00077 0.00000 -0.00775 -0.01319 2.11875 A15 1.64621 0.01781 0.00000 0.05217 0.05180 1.69802 A16 2.02098 0.00008 0.00000 -0.01296 -0.01389 2.00709 A17 1.61605 -0.00283 0.00000 -0.06267 -0.06234 1.55371 A18 1.73802 -0.01433 0.00000 0.12115 0.12030 1.85832 A19 2.01785 0.00214 0.00000 0.00271 0.00231 2.02016 A20 2.09726 0.00109 0.00000 -0.01965 -0.02010 2.07716 A21 2.16167 -0.00281 0.00000 0.01095 0.01035 2.17202 A22 1.63829 0.00660 0.00000 -0.08533 -0.08497 1.55332 A23 2.18140 -0.00488 0.00000 0.00337 0.00196 2.18336 A24 2.08401 0.00091 0.00000 -0.02876 -0.03005 2.05396 A25 1.98579 0.00449 0.00000 0.00338 0.00207 1.98786 A26 1.46372 0.00971 0.00000 -0.11349 -0.11220 1.35152 D1 -0.01786 -0.00034 0.00000 -0.00142 -0.00136 -0.01922 D2 -3.04626 0.00186 0.00000 0.03087 0.03097 -3.01530 D3 3.03005 -0.00267 0.00000 -0.03016 -0.03011 2.99994 D4 0.00164 -0.00047 0.00000 0.00212 0.00222 0.00386 D5 -2.96289 -0.00114 0.00000 0.07451 0.07447 -2.88843 D6 -0.01430 -0.00152 0.00000 -0.00826 -0.00809 -0.02238 D7 1.71525 0.00401 0.00000 -0.03411 -0.03410 1.68115 D8 0.27318 0.00134 0.00000 0.10262 0.10227 0.37545 D9 -3.06140 0.00096 0.00000 0.01985 0.01972 -3.04169 D10 -1.33186 0.00649 0.00000 -0.00601 -0.00630 -1.33816 D11 3.09310 -0.00070 0.00000 -0.00880 -0.00898 3.08412 D12 -0.39023 -0.00225 0.00000 -0.14293 -0.14209 -0.53232 D13 1.42772 -0.00744 0.00000 0.03599 0.03649 1.46421 D14 0.06549 0.00165 0.00000 0.02251 0.02197 0.08747 D15 2.86535 0.00011 0.00000 -0.11162 -0.11114 2.75421 D16 -1.59988 -0.00508 0.00000 0.06729 0.06744 -1.53244 D17 1.86576 0.00400 0.00000 0.01247 0.01345 1.87921 D18 -0.26540 0.00382 0.00000 0.00517 0.00351 -0.26189 D19 -2.28925 0.00388 0.00000 0.00540 0.00543 -2.28381 D20 -1.98022 -0.00354 0.00000 -0.01742 -0.02150 -2.00173 D21 2.21457 -0.00361 0.00000 0.00227 0.00158 2.21615 D22 0.17770 -0.00115 0.00000 0.01237 0.01686 0.19456 D23 1.62116 0.00489 0.00000 0.02728 0.02703 1.64819 D24 -1.64209 0.00900 0.00000 -0.03070 -0.03179 -1.67389 D25 2.90818 0.00299 0.00000 -0.08513 -0.08511 2.82307 D26 0.05293 -0.00008 0.00000 0.01110 0.01090 0.06383 D27 -0.10650 -0.00134 0.00000 -0.02625 -0.02607 -0.13256 D28 -2.96175 -0.00441 0.00000 0.06998 0.06994 -2.89181 D29 1.76770 -0.01081 0.00000 0.02702 0.02852 1.79622 D30 -1.64612 -0.00831 0.00000 -0.06916 -0.06899 -1.71511 Item Value Threshold Converged? Maximum Force 0.060866 0.000450 NO RMS Force 0.014209 0.000300 NO Maximum Displacement 0.147666 0.001800 NO RMS Displacement 0.043985 0.001200 NO Predicted change in Energy=-1.499831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.404020 2.809369 -1.720078 2 1 0 4.527065 3.764562 -2.249541 3 6 0 3.567818 1.836202 -2.269142 4 1 0 3.039774 2.055372 -3.205974 5 6 0 4.966442 2.666095 -0.468384 6 1 0 5.081941 1.678886 0.006957 7 1 0 5.544182 3.482123 -0.017460 8 6 0 3.249856 0.666545 -1.582358 9 1 0 2.540056 -0.035592 -2.049469 10 1 0 3.947956 0.214624 -0.875412 11 6 0 3.548265 1.963010 0.731125 12 1 0 4.036255 1.676003 1.673512 13 1 0 3.622889 3.027799 0.458496 14 6 0 2.731037 1.046109 0.091573 15 1 0 1.986571 1.291791 -0.670270 16 1 0 2.555128 0.078236 0.593173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099029 0.000000 3 C 1.395621 2.153859 0.000000 4 H 2.153501 2.459294 1.097506 0.000000 5 C 1.379704 2.138271 2.426438 3.402856 0.000000 6 H 2.172607 3.122454 2.738237 3.825587 1.101758 7 H 2.156728 2.469106 3.418353 4.298174 1.096821 8 C 2.437777 3.416738 1.393151 2.146882 2.861085 9 H 3.417113 4.292948 2.146664 2.441178 3.960593 10 H 2.766616 3.850411 2.171752 3.105587 2.685647 11 C 2.730757 3.617735 3.003009 3.970874 1.986046 12 H 3.596696 4.471389 3.973616 4.994625 2.536385 13 H 2.324664 2.948529 2.977070 3.835881 1.671847 14 C 3.031507 4.012047 2.626295 3.462332 2.816903 15 H 3.041250 3.881083 2.313681 2.849928 3.287720 16 H 4.028476 5.055547 3.508395 4.310159 3.693014 6 7 8 9 10 6 H 0.000000 7 H 1.861700 0.000000 8 C 2.628173 3.954784 0.000000 9 H 3.691816 5.052539 1.102273 0.000000 10 H 2.051478 3.736385 1.091490 1.850190 0.000000 11 C 1.719682 2.617588 2.668721 3.569677 2.407814 12 H 1.967453 2.897464 3.498302 4.362197 2.939463 13 H 2.037716 2.030840 3.143208 4.104483 3.130325 14 C 2.436045 3.722880 1.793122 2.406369 1.762758 15 H 3.192146 4.228512 1.678906 1.992607 2.247088 16 H 3.048035 4.570969 2.358324 2.645136 2.028623 11 12 13 14 15 11 C 0.000000 12 H 1.099364 0.000000 13 H 1.101667 1.863997 0.000000 14 C 1.384772 2.145435 2.203889 0.000000 15 H 2.203028 3.137219 2.639200 1.093158 0.000000 16 H 2.134883 2.431816 3.139773 1.104230 1.841809 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 -1.498441 -0.046116 -0.142172 2 1 0 -2.457897 -0.131021 -0.671416 3 6 0 -0.842952 1.185895 -0.126625 4 1 0 -1.292244 2.034437 -0.658259 5 6 0 -0.914106 -1.189768 0.362009 6 1 0 -0.090549 -1.147597 1.092657 7 1 0 -1.407126 -2.163792 0.256057 8 6 0 0.440821 1.329933 0.394957 9 1 0 0.923245 2.318678 0.326713 10 1 0 0.797524 0.697954 1.210258 11 6 0 0.972695 -1.202467 -0.257829 12 1 0 1.485910 -2.006907 0.288146 13 1 0 0.133936 -1.518352 -0.898432 14 6 0 1.528549 0.065832 -0.263967 15 1 0 1.282967 0.856257 -0.978049 16 1 0 2.504838 0.200488 0.234082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7405638 4.2072543 2.4700449 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 145.0832473741 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) = 0.210522745241 A.U. after 15 cycles Convg = 0.8530D-08 -V/T = 1.0098 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 -0.008265969 -0.006875658 -0.015681040 2 1 0.000537681 0.000969317 -0.002023688 3 6 0.011616030 0.015609705 -0.003486430 4 1 0.000412469 0.000430835 -0.002575712 5 6 0.032572262 -0.008999436 -0.013934673 6 1 0.038778852 -0.013148275 -0.015120252 7 1 -0.000061501 0.001268460 0.001796090 8 6 0.022405612 -0.016378681 -0.006835885 9 1 -0.000933802 -0.002096126 -0.001253726 10 1 0.036060731 -0.025929666 -0.020736402 11 6 -0.022628665 0.015566966 0.022505773 12 1 0.000491844 -0.000039708 0.001601347 13 1 -0.039827901 0.016001331 0.025800016 14 6 -0.025291145 0.001084802 0.000826844 15 1 -0.045690652 0.023851802 0.026641007 16 1 -0.000175845 -0.001315667 0.002476731 ------------------------------------------------------------------- Cartesian Forces: Max 0.045690652 RMS 0.017692225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046618024 RMS 0.010642590 Search for a saddle point. Step number 6 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13699 0.00885 0.01721 0.01874 0.02078 Eigenvalues --- 0.02144 0.02630 0.03426 0.03727 0.04052 Eigenvalues --- 0.04493 0.04936 0.05774 0.06378 0.07224 Eigenvalues --- 0.08115 0.08855 0.09166 0.09420 0.09927 Eigenvalues --- 0.11383 0.11957 0.12025 0.12330 0.15428 Eigenvalues --- 0.15969 0.18414 0.21142 0.34168 0.35341 Eigenvalues --- 0.35699 0.37273 0.37686 0.38129 0.38815 Eigenvalues --- 0.39762 0.40446 0.41323 0.44101 0.73229 Eigenvalues --- 0.75822 0.82992 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 D15 1 0.36782 -0.35848 0.28906 0.28674 0.26098 A11 D8 D25 D5 D28 1 -0.26080 -0.22020 0.20749 -0.19702 -0.17995 RFO step: Lambda0=2.713197886D-03 Lambda=-5.60280732D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.02813688 RMS(Int)= 0.00032681 Iteration 2 RMS(Cart)= 0.00039707 RMS(Int)= 0.00011489 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07686 0.00188 0.00000 0.00341 0.00341 2.08028 R2 2.63734 -0.01035 0.00000 0.00426 0.00446 2.64180 R3 2.60726 0.01226 0.00000 -0.00640 -0.00631 2.60095 R4 2.07399 0.00209 0.00000 0.00428 0.00428 2.07827 R5 2.63267 0.01461 0.00000 -0.00679 -0.00668 2.62600 R6 2.08202 0.00716 0.00000 -0.00085 -0.00085 2.08117 R7 2.07269 0.00165 0.00000 -0.00084 -0.00084 2.07185 R8 3.15933 0.04661 0.00000 0.15809 0.15808 3.31742 R9 3.24973 0.03617 0.00000 0.13344 0.13339 3.38312 R10 2.08299 0.00247 0.00000 -0.00088 -0.00088 2.08211 R11 2.06262 0.01014 0.00000 0.00753 0.00754 2.07016 R12 3.17267 0.04662 0.00000 0.16803 0.16808 3.34075 R13 3.33113 0.03635 0.00000 0.12912 0.12908 3.46021 R14 2.07750 0.00160 0.00000 -0.00097 -0.00097 2.07652 R15 2.08185 0.00151 0.00000 -0.00837 -0.00850 2.07335 R16 2.61684 0.01677 0.00000 -0.00382 -0.00401 2.61283 R17 2.06577 0.00159 0.00000 -0.00454 -0.00464 2.06113 R18 2.08669 0.00231 0.00000 -0.00085 -0.00085 2.08584 A1 2.07555 -0.00058 0.00000 -0.00962 -0.00975 2.06580 A2 2.07336 0.00153 0.00000 0.00249 0.00236 2.07572 A3 2.12792 -0.00101 0.00000 0.00797 0.00819 2.13612 A4 2.07699 -0.00128 0.00000 -0.01097 -0.01112 2.06587 A5 2.12732 0.00086 0.00000 0.01290 0.01314 2.14047 A6 2.06992 0.00037 0.00000 -0.00065 -0.00080 2.06912 A7 2.12609 -0.00093 0.00000 0.00118 0.00098 2.12707 A8 2.10649 0.00050 0.00000 0.00512 0.00507 2.11156 A9 1.72431 0.00266 0.00000 -0.01362 -0.01359 1.71072 A10 2.01978 -0.00051 0.00000 0.00000 -0.00009 2.01969 A11 1.60972 0.00300 0.00000 -0.01202 -0.01195 1.59776 A12 1.60522 -0.00225 0.00000 0.00224 0.00220 1.60742 A13 2.06333 -0.00121 0.00000 0.00501 0.00500 2.06834 A14 2.11875 -0.00106 0.00000 0.00328 0.00302 2.12177 A15 1.69802 0.00293 0.00000 -0.02095 -0.02083 1.67719 A16 2.00709 -0.00084 0.00000 0.00159 0.00155 2.00865 A17 1.55371 -0.00175 0.00000 0.01371 0.01366 1.56736 A18 1.85832 0.00524 0.00000 -0.01211 -0.01214 1.84618 A19 2.02016 0.00036 0.00000 0.00041 0.00047 2.02063 A20 2.07716 0.00051 0.00000 0.00735 0.00744 2.08460 A21 2.17202 -0.00094 0.00000 -0.00437 -0.00473 2.16729 A22 1.55332 -0.00804 0.00000 0.00013 0.00001 1.55333 A23 2.18336 -0.00286 0.00000 -0.00997 -0.01020 2.17316 A24 2.05396 -0.00083 0.00000 0.00628 0.00640 2.06036 A25 1.98786 0.00218 0.00000 0.00719 0.00729 1.99515 A26 1.35152 -0.01134 0.00000 -0.00741 -0.00752 1.34400 D1 -0.01922 0.00046 0.00000 0.00175 0.00175 -0.01746 D2 -3.01530 0.00084 0.00000 -0.00839 -0.00842 -3.02371 D3 2.99994 0.00000 0.00000 0.00989 0.00990 3.00985 D4 0.00386 0.00038 0.00000 -0.00026 -0.00027 0.00359 D5 -2.88843 0.00414 0.00000 -0.01519 -0.01515 -2.90358 D6 -0.02238 -0.00006 0.00000 0.01239 0.01242 -0.00996 D7 1.68115 -0.00096 0.00000 0.00781 0.00774 1.68889 D8 0.37545 0.00474 0.00000 -0.02249 -0.02253 0.35292 D9 -3.04169 0.00054 0.00000 0.00509 0.00504 -3.03665 D10 -1.33816 -0.00036 0.00000 0.00051 0.00036 -1.33780 D11 3.08412 0.00108 0.00000 0.00073 0.00080 3.08491 D12 -0.53232 -0.00653 0.00000 0.02458 0.02462 -0.50770 D13 1.46421 0.00168 0.00000 -0.00437 -0.00419 1.46002 D14 0.08747 0.00159 0.00000 -0.00854 -0.00857 0.07890 D15 2.75421 -0.00602 0.00000 0.01531 0.01526 2.76947 D16 -1.53244 0.00219 0.00000 -0.01363 -0.01355 -1.54600 D17 1.87921 -0.00034 0.00000 -0.00917 -0.00917 1.87004 D18 -0.26189 -0.00040 0.00000 -0.00589 -0.00601 -0.26791 D19 -2.28381 0.00008 0.00000 -0.00533 -0.00538 -2.28919 D20 -2.00173 -0.00198 0.00000 0.00151 0.00136 -2.00037 D21 2.21615 -0.00066 0.00000 -0.00438 -0.00435 2.21180 D22 0.19456 0.00013 0.00000 -0.00894 -0.00873 0.18582 D23 1.64819 -0.00205 0.00000 -0.02737 -0.02721 1.62098 D24 -1.67389 -0.00247 0.00000 -0.00472 -0.00453 -1.67841 D25 2.82307 -0.00355 0.00000 0.01503 0.01514 2.83822 D26 0.06383 0.00077 0.00000 0.00211 0.00214 0.06597 D27 -0.13256 -0.00310 0.00000 -0.00759 -0.00759 -0.14015 D28 -2.89181 0.00122 0.00000 -0.02051 -0.02059 -2.91240 D29 1.79622 0.00461 0.00000 0.01903 0.01887 1.81509 D30 -1.71511 -0.00011 0.00000 0.03153 0.03145 -1.68366 Item Value Threshold Converged? Maximum Force 0.046618 0.000450 NO RMS Force 0.010643 0.000300 NO Maximum Displacement 0.072008 0.001800 NO RMS Displacement 0.028210 0.001200 NO Predicted change in Energy=-2.116866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.411189 2.807616 -1.723746 2 1 0 4.517929 3.763828 -2.258631 3 6 0 3.574514 1.830410 -2.270912 4 1 0 3.042763 2.061482 -3.205441 5 6 0 4.995911 2.668456 -0.485554 6 1 0 5.113345 1.684414 -0.005193 7 1 0 5.568347 3.488548 -0.036328 8 6 0 3.267056 0.649345 -1.606386 9 1 0 2.557222 -0.049512 -2.077248 10 1 0 3.963667 0.194076 -0.893968 11 6 0 3.519123 1.968303 0.758306 12 1 0 4.033904 1.673493 1.683268 13 1 0 3.584784 3.031071 0.493739 14 6 0 2.702466 1.056764 0.114963 15 1 0 1.952406 1.318774 -0.632292 16 1 0 2.544629 0.074066 0.592168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100835 0.000000 3 C 1.397979 2.151346 0.000000 4 H 2.150517 2.443470 1.099772 0.000000 5 C 1.376366 2.138248 2.431089 3.403085 0.000000 6 H 2.169799 3.123534 2.742772 3.830284 1.101307 7 H 2.156400 2.473416 3.423179 4.296320 1.096375 8 C 2.445597 3.419080 1.389618 2.145091 2.884790 9 H 3.424228 4.291717 2.146275 2.442308 3.983471 10 H 2.778380 3.861689 2.173707 3.110977 2.711989 11 C 2.767816 3.650127 3.032860 3.993356 2.053851 12 H 3.610585 4.488023 3.983868 5.003237 2.572781 13 H 2.376998 2.997204 3.014132 3.862360 1.755501 14 C 3.060403 4.032127 2.655446 3.485735 2.866716 15 H 3.074659 3.899381 2.361795 2.891641 3.332581 16 H 4.039777 5.063132 3.513208 4.315066 3.728422 6 7 8 9 10 6 H 0.000000 7 H 1.860885 0.000000 8 C 2.654047 3.977700 0.000000 9 H 3.719365 5.074455 1.101806 0.000000 10 H 2.081535 3.763521 1.095480 1.854070 0.000000 11 C 1.790270 2.672435 2.719366 3.610705 2.464855 12 H 2.004049 2.933591 3.529697 4.392131 2.972500 13 H 2.097360 2.103516 3.191253 4.141963 3.180853 14 C 2.494137 3.761613 1.856824 2.459824 1.831066 15 H 3.243220 4.258887 1.767851 2.079881 2.319179 16 H 3.090043 4.603973 2.384635 2.672305 2.058318 11 12 13 14 15 11 C 0.000000 12 H 1.098849 0.000000 13 H 1.097171 1.860029 0.000000 14 C 1.382650 2.147711 2.195414 0.000000 15 H 2.193228 3.133733 2.620032 1.090701 0.000000 16 H 2.136673 2.442664 3.136158 1.103781 1.843727 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 -1.497579 -0.118851 -0.159235 2 1 0 -2.439321 -0.243477 -0.715498 3 6 0 -0.898673 1.144224 -0.141932 4 1 0 -1.382974 1.959791 -0.698530 5 6 0 -0.889412 -1.230629 0.377856 6 1 0 -0.079998 -1.149152 1.120208 7 1 0 -1.334025 -2.226554 0.266090 8 6 0 0.354564 1.371920 0.413580 9 1 0 0.785610 2.383380 0.341991 10 1 0 0.734429 0.762632 1.240953 11 6 0 1.062462 -1.166341 -0.258036 12 1 0 1.584432 -1.935475 0.328009 13 1 0 0.261135 -1.528510 -0.914155 14 6 0 1.550922 0.127100 -0.269756 15 1 0 1.282399 0.882408 -1.009374 16 1 0 2.494613 0.330416 0.265447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6596126 4.0871166 2.4267962 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 144.2724540188 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) = 0.188131594528 A.U. after 15 cycles Convg = 0.2674D-08 -V/T = 1.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000246926 -0.001983929 -0.004580149 2 1 -0.000032710 0.000589176 -0.001061477 3 6 0.004196515 0.002005634 -0.002801096 4 1 0.000029429 0.000478374 -0.001244470 5 6 0.029164380 -0.005785911 -0.021687858 6 1 0.030269514 -0.009277042 -0.012458264 7 1 -0.000641900 0.001155749 0.001585029 8 6 0.024925601 -0.008856049 -0.017296284 9 1 -0.001263259 -0.000735766 0.000720080 10 1 0.026706549 -0.018876617 -0.017110884 11 6 -0.029343182 0.002327197 0.017830810 12 1 0.000674586 -0.000235215 0.000971827 13 1 -0.031266659 0.013289679 0.020128091 14 6 -0.017458289 0.008206304 0.015652182 15 1 -0.035652715 0.018625366 0.019766338 16 1 -0.000060935 -0.000926948 0.001586124 ------------------------------------------------------------------- Cartesian Forces: Max 0.035652715 RMS 0.014657328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039712761 RMS 0.008612939 Search for a saddle point. Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14043 0.00885 0.01728 0.01872 0.02080 Eigenvalues --- 0.02144 0.02630 0.03362 0.03537 0.04072 Eigenvalues --- 0.04500 0.04886 0.05164 0.06127 0.07250 Eigenvalues --- 0.08173 0.08807 0.08966 0.09473 0.09875 Eigenvalues --- 0.11352 0.11988 0.12047 0.12342 0.15414 Eigenvalues --- 0.15963 0.18321 0.20447 0.34126 0.34837 Eigenvalues --- 0.35704 0.37290 0.37692 0.38131 0.38693 Eigenvalues --- 0.39754 0.40445 0.41315 0.43836 0.73203 Eigenvalues --- 0.75848 0.83032 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 A11 1 0.34823 -0.34258 0.27830 0.27542 -0.25471 D15 D8 D25 D5 D28 1 0.25106 -0.21687 0.20263 -0.19505 -0.17999 RFO step: Lambda0=1.121557922D-03 Lambda=-4.94938227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.02925886 RMS(Int)= 0.00043925 Iteration 2 RMS(Cart)= 0.00061078 RMS(Int)= 0.00013784 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08028 0.00102 0.00000 0.00067 0.00067 2.08094 R2 2.64180 -0.00256 0.00000 -0.00221 -0.00238 2.63942 R3 2.60095 0.00353 0.00000 -0.00040 -0.00052 2.60043 R4 2.07827 0.00114 0.00000 0.00066 0.00066 2.07892 R5 2.62600 0.00375 0.00000 0.00175 0.00169 2.62769 R6 2.08117 0.00444 0.00000 -0.00222 -0.00222 2.07895 R7 2.07185 0.00118 0.00000 0.00023 0.00023 2.07208 R8 3.31742 0.03971 0.00000 0.15281 0.15275 3.47017 R9 3.38312 0.03237 0.00000 0.12847 0.12851 3.51163 R10 2.08211 0.00097 0.00000 0.00045 0.00045 2.08256 R11 2.07016 0.00484 0.00000 0.00028 0.00023 2.07039 R12 3.34075 0.03948 0.00000 0.15300 0.15287 3.49363 R13 3.46021 0.03218 0.00000 0.13309 0.13326 3.59347 R14 2.07652 0.00120 0.00000 0.00054 0.00054 2.07706 R15 2.07335 0.00544 0.00000 -0.00451 -0.00443 2.06892 R16 2.61283 0.00212 0.00000 0.00220 0.00237 2.61520 R17 2.06113 0.00565 0.00000 -0.00345 -0.00330 2.05783 R18 2.08584 0.00152 0.00000 0.00139 0.00139 2.08724 A1 2.06580 -0.00041 0.00000 0.00330 0.00347 2.06927 A2 2.07572 0.00099 0.00000 0.00507 0.00526 2.08098 A3 2.13612 -0.00068 0.00000 -0.00914 -0.00953 2.12659 A4 2.06587 -0.00049 0.00000 0.00358 0.00373 2.06960 A5 2.14047 -0.00032 0.00000 -0.00894 -0.00926 2.13121 A6 2.06912 0.00071 0.00000 0.00438 0.00452 2.07364 A7 2.12707 -0.00004 0.00000 -0.00001 -0.00007 2.12700 A8 2.11156 -0.00005 0.00000 0.00175 0.00176 2.11331 A9 1.71072 0.00337 0.00000 -0.00532 -0.00536 1.70536 A10 2.01969 -0.00007 0.00000 -0.00279 -0.00274 2.01695 A11 1.59776 -0.00113 0.00000 0.02497 0.02492 1.62268 A12 1.60742 -0.00179 0.00000 -0.01517 -0.01511 1.59232 A13 2.06834 -0.00053 0.00000 -0.00070 -0.00082 2.06752 A14 2.12177 -0.00018 0.00000 -0.00313 -0.00346 2.11830 A15 1.67719 0.00482 0.00000 0.00240 0.00232 1.67951 A16 2.00865 -0.00045 0.00000 -0.00652 -0.00638 2.00227 A17 1.56736 -0.00238 0.00000 -0.02848 -0.02840 1.53896 A18 1.84618 -0.00015 0.00000 0.04761 0.04742 1.89360 A19 2.02063 0.00045 0.00000 -0.00107 -0.00109 2.01954 A20 2.08460 0.00060 0.00000 -0.00150 -0.00155 2.08305 A21 2.16729 -0.00091 0.00000 0.00163 0.00166 2.16895 A22 1.55333 -0.00223 0.00000 -0.03659 -0.03656 1.51678 A23 2.17316 -0.00211 0.00000 -0.00361 -0.00374 2.16942 A24 2.06036 0.00010 0.00000 -0.00439 -0.00457 2.05579 A25 1.99515 0.00149 0.00000 -0.00140 -0.00155 1.99360 A26 1.34400 -0.00341 0.00000 -0.05705 -0.05690 1.28710 D1 -0.01746 0.00011 0.00000 0.00006 0.00009 -0.01737 D2 -3.02371 0.00091 0.00000 0.00818 0.00823 -3.01549 D3 3.00985 -0.00079 0.00000 -0.00743 -0.00742 3.00243 D4 0.00359 0.00001 0.00000 0.00069 0.00073 0.00432 D5 -2.90358 0.00102 0.00000 0.01271 0.01268 -2.89090 D6 -0.00996 0.00025 0.00000 0.00717 0.00718 -0.00278 D7 1.68889 0.00021 0.00000 -0.01377 -0.01370 1.67519 D8 0.35292 0.00201 0.00000 0.02036 0.02036 0.37328 D9 -3.03665 0.00124 0.00000 0.01482 0.01486 -3.02179 D10 -1.33780 0.00120 0.00000 -0.00611 -0.00603 -1.34382 D11 3.08491 -0.00045 0.00000 -0.00986 -0.00990 3.07502 D12 -0.50770 -0.00347 0.00000 -0.03763 -0.03754 -0.54524 D13 1.46002 -0.00030 0.00000 0.02155 0.02146 1.48148 D14 0.07890 0.00044 0.00000 -0.00167 -0.00167 0.07723 D15 2.76947 -0.00258 0.00000 -0.02943 -0.02932 2.74016 D16 -1.54600 0.00060 0.00000 0.02974 0.02968 -1.51631 D17 1.87004 0.00066 0.00000 -0.00047 -0.00061 1.86943 D18 -0.26791 0.00049 0.00000 -0.00442 -0.00453 -0.27243 D19 -2.28919 0.00071 0.00000 -0.00224 -0.00219 -2.29138 D20 -2.00037 -0.00227 0.00000 -0.01180 -0.01203 -2.01239 D21 2.21180 -0.00171 0.00000 -0.00781 -0.00807 2.20373 D22 0.18582 -0.00048 0.00000 0.00153 0.00200 0.18783 D23 1.62098 -0.00059 0.00000 -0.01272 -0.01286 1.60812 D24 -1.67841 0.00047 0.00000 -0.01980 -0.02004 -1.69845 D25 2.83822 -0.00092 0.00000 -0.02410 -0.02421 2.81401 D26 0.06597 0.00044 0.00000 0.00689 0.00687 0.07285 D27 -0.14015 -0.00199 0.00000 -0.01682 -0.01685 -0.15700 D28 -2.91240 -0.00064 0.00000 0.01417 0.01424 -2.89816 D29 1.81509 -0.00013 0.00000 0.02424 0.02449 1.83958 D30 -1.68366 -0.00167 0.00000 -0.00627 -0.00616 -1.68983 Item Value Threshold Converged? Maximum Force 0.039713 0.000450 NO RMS Force 0.008613 0.000300 NO Maximum Displacement 0.104679 0.001800 NO RMS Displacement 0.029432 0.001200 NO Predicted change in Energy=-1.895678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.422767 2.807412 -1.733710 2 1 0 4.520753 3.768228 -2.262715 3 6 0 3.584426 1.829865 -2.274468 4 1 0 3.037943 2.059289 -3.201282 5 6 0 5.011110 2.657132 -0.498847 6 1 0 5.144630 1.668288 -0.035544 7 1 0 5.575760 3.475976 -0.037363 8 6 0 3.290496 0.651397 -1.597455 9 1 0 2.571792 -0.049875 -2.051528 10 1 0 4.013711 0.189296 -0.916453 11 6 0 3.494445 1.975652 0.761701 12 1 0 4.030543 1.666831 1.670174 13 1 0 3.536690 3.043797 0.525213 14 6 0 2.677279 1.065785 0.113951 15 1 0 1.897013 1.338067 -0.595181 16 1 0 2.539899 0.073993 0.580251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101188 0.000000 3 C 1.396722 2.152696 0.000000 4 H 2.152021 2.449512 1.100120 0.000000 5 C 1.376088 2.141545 2.423350 3.399112 0.000000 6 H 2.168515 3.123982 2.733701 3.822683 1.100131 7 H 2.157305 2.480049 3.417562 4.296266 1.096496 8 C 2.439058 3.416247 1.390514 2.149000 2.861892 9 H 3.419240 4.291965 2.146754 2.446999 3.960931 10 H 2.773043 3.857237 2.172546 3.109572 2.694330 11 C 2.789388 3.662476 3.040998 3.990066 2.086545 12 H 3.611259 4.485955 3.973135 4.987020 2.578151 13 H 2.437980 3.043966 3.051905 3.886486 1.836335 14 C 3.081208 4.043530 2.666698 3.479641 2.890445 15 H 3.136026 3.945931 2.430891 2.934902 3.383314 16 H 4.046132 5.064939 3.510490 4.299935 3.734159 6 7 8 9 10 6 H 0.000000 7 H 1.858390 0.000000 8 C 2.628963 3.954057 0.000000 9 H 3.692664 5.050971 1.102043 0.000000 10 H 2.059708 3.743670 1.095601 1.850602 0.000000 11 C 1.858274 2.687257 2.713091 3.587241 2.505375 12 H 2.037319 2.928547 3.500882 4.350413 2.978932 13 H 2.189052 2.158953 3.207789 4.140221 3.233285 14 C 2.544244 3.772679 1.864581 2.438262 1.901582 15 H 3.311987 4.291270 1.848747 2.121946 2.429671 16 H 3.115381 4.601237 2.374699 2.634885 2.103696 11 12 13 14 15 11 C 0.000000 12 H 1.099134 0.000000 13 H 1.094827 1.857650 0.000000 14 C 1.383906 2.148117 2.195507 0.000000 15 H 2.190761 3.129196 2.617888 1.088954 0.000000 16 H 2.135506 2.438664 3.133106 1.104518 1.841963 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 -1.504178 -0.132208 -0.172584 2 1 0 -2.430484 -0.270907 -0.751666 3 6 0 -0.912729 1.132937 -0.151879 4 1 0 -1.383272 1.943344 -0.728155 5 6 0 -0.891096 -1.229544 0.387420 6 1 0 -0.110507 -1.129495 1.156160 7 1 0 -1.311356 -2.235234 0.267949 8 6 0 0.330020 1.358411 0.429726 9 1 0 0.769148 2.366508 0.356197 10 1 0 0.672836 0.770833 1.288545 11 6 0 1.090391 -1.152474 -0.261760 12 1 0 1.597003 -1.904411 0.359554 13 1 0 0.330162 -1.538069 -0.948793 14 6 0 1.562605 0.148331 -0.272486 15 1 0 1.332833 0.878185 -1.047303 16 1 0 2.483558 0.366531 0.296896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6747181 4.0116210 2.4241712 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 143.9541310736 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) = 0.168713163373 A.U. after 15 cycles Convg = 0.1914D-08 -V/T = 1.0079 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 -0.001861111 -0.001720011 -0.004185986 2 1 0.000109860 0.000270465 -0.000818917 3 6 0.002900268 0.003288639 -0.001735651 4 1 0.000184847 0.000245594 -0.000911907 5 6 0.023714552 -0.006654105 -0.013755551 6 1 0.025852507 -0.007526209 -0.010878622 7 1 -0.001018608 0.000967850 0.001293967 8 6 0.018873729 -0.009501449 -0.008993446 9 1 -0.000878090 -0.000678974 0.000044424 10 1 0.023180054 -0.015780772 -0.014951498 11 6 -0.021188074 0.004525152 0.012820893 12 1 0.000582616 0.000031647 0.000486609 13 1 -0.026916895 0.011125016 0.016848789 14 6 -0.012356814 0.005265690 0.006944269 15 1 -0.030972501 0.016731104 0.016590343 16 1 -0.000206339 -0.000589636 0.001202283 ------------------------------------------------------------------- Cartesian Forces: Max 0.030972501 RMS 0.011850375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031259738 RMS 0.006874740 Search for a saddle point. Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14321 0.00885 0.01728 0.01881 0.02076 Eigenvalues --- 0.02137 0.02594 0.03428 0.03530 0.04012 Eigenvalues --- 0.04066 0.04625 0.04943 0.05992 0.07219 Eigenvalues --- 0.08032 0.08801 0.08933 0.09398 0.09811 Eigenvalues --- 0.11301 0.11947 0.12018 0.12320 0.15382 Eigenvalues --- 0.15912 0.18276 0.20310 0.34027 0.34782 Eigenvalues --- 0.35675 0.37120 0.37645 0.38126 0.38689 Eigenvalues --- 0.39658 0.40311 0.41199 0.43707 0.73152 Eigenvalues --- 0.75822 0.82880 Eigenvectors required to have negative eigenvalues: A26 A18 A22 D12 A11 1 0.35768 -0.34760 0.28345 0.27805 -0.25910 D15 D8 D25 D5 D28 1 0.25124 -0.21760 0.20678 -0.19605 -0.18285 RFO step: Lambda0=6.756897270D-06 Lambda=-4.09504952D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.02674044 RMS(Int)= 0.00031625 Iteration 2 RMS(Cart)= 0.00043595 RMS(Int)= 0.00009729 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 0.00064 0.00000 0.00108 0.00108 2.08203 R2 2.63942 -0.00243 0.00000 0.00607 0.00620 2.64562 R3 2.60043 0.00362 0.00000 -0.00357 -0.00350 2.59693 R4 2.07892 0.00073 0.00000 0.00142 0.00142 2.08034 R5 2.62769 0.00383 0.00000 -0.00369 -0.00363 2.62406 R6 2.07895 0.00339 0.00000 -0.00242 -0.00242 2.07653 R7 2.07208 0.00074 0.00000 -0.00018 -0.00018 2.07190 R8 3.47017 0.03126 0.00000 0.15751 0.15752 3.62769 R9 3.51163 0.02550 0.00000 0.13476 0.13475 3.64638 R10 2.08256 0.00099 0.00000 -0.00027 -0.00027 2.08229 R11 2.07039 0.00451 0.00000 0.00379 0.00380 2.07419 R12 3.49363 0.03120 0.00000 0.15913 0.15916 3.65278 R13 3.59347 0.02537 0.00000 0.13224 0.13220 3.72567 R14 2.07706 0.00068 0.00000 -0.00034 -0.00034 2.07672 R15 2.06892 0.00212 0.00000 -0.00342 -0.00350 2.06542 R16 2.61520 0.00353 0.00000 -0.00542 -0.00555 2.60966 R17 2.05783 0.00357 0.00000 0.00401 0.00393 2.06176 R18 2.08724 0.00106 0.00000 -0.00045 -0.00045 2.08679 A1 2.06927 -0.00048 0.00000 -0.00450 -0.00450 2.06478 A2 2.08098 0.00060 0.00000 0.00224 0.00224 2.08322 A3 2.12659 -0.00019 0.00000 0.00193 0.00193 2.12852 A4 2.06960 -0.00058 0.00000 -0.00452 -0.00451 2.06508 A5 2.13121 0.00024 0.00000 0.00275 0.00273 2.13394 A6 2.07364 0.00028 0.00000 0.00151 0.00152 2.07516 A7 2.12700 -0.00019 0.00000 0.00163 0.00159 2.12859 A8 2.11331 0.00023 0.00000 0.00155 0.00155 2.11487 A9 1.70536 0.00014 0.00000 -0.01574 -0.01578 1.68958 A10 2.01695 -0.00023 0.00000 -0.00134 -0.00134 2.01561 A11 1.62268 0.00192 0.00000 0.01660 0.01666 1.63934 A12 1.59232 -0.00133 0.00000 -0.00782 -0.00785 1.58447 A13 2.06752 -0.00046 0.00000 0.00006 0.00012 2.06763 A14 2.11830 -0.00047 0.00000 -0.00026 -0.00031 2.11799 A15 1.67951 0.00068 0.00000 -0.01757 -0.01755 1.66196 A16 2.00227 -0.00040 0.00000 -0.00205 -0.00208 2.00019 A17 1.53896 -0.00117 0.00000 -0.00157 -0.00160 1.53736 A18 1.89360 0.00319 0.00000 0.02428 0.02431 1.91792 A19 2.01954 0.00016 0.00000 -0.00003 0.00010 2.01965 A20 2.08305 0.00046 0.00000 0.00521 0.00537 2.08842 A21 2.16895 -0.00066 0.00000 -0.00538 -0.00567 2.16328 A22 1.51678 -0.00470 0.00000 -0.02756 -0.02768 1.48909 A23 2.16942 -0.00234 0.00000 -0.01672 -0.01700 2.15242 A24 2.05579 -0.00012 0.00000 0.00410 0.00419 2.05998 A25 1.99360 0.00136 0.00000 0.00638 0.00643 2.00003 A26 1.28710 -0.00625 0.00000 -0.03652 -0.03674 1.25035 D1 -0.01737 0.00016 0.00000 0.00051 0.00049 -0.01689 D2 -3.01549 0.00062 0.00000 0.00254 0.00249 -3.01300 D3 3.00243 -0.00042 0.00000 -0.00243 -0.00244 2.99999 D4 0.00432 0.00005 0.00000 -0.00040 -0.00043 0.00389 D5 -2.89090 0.00158 0.00000 0.00304 0.00302 -2.88788 D6 -0.00278 0.00067 0.00000 0.01169 0.01169 0.00891 D7 1.67519 -0.00077 0.00000 -0.00704 -0.00708 1.66811 D8 0.37328 0.00223 0.00000 0.00645 0.00642 0.37970 D9 -3.02179 0.00132 0.00000 0.01511 0.01509 -3.00670 D10 -1.34382 -0.00012 0.00000 -0.00362 -0.00367 -1.34749 D11 3.07502 -0.00020 0.00000 -0.00623 -0.00621 3.06881 D12 -0.54524 -0.00345 0.00000 -0.01209 -0.01209 -0.55733 D13 1.48148 0.00082 0.00000 0.00513 0.00516 1.48664 D14 0.07723 0.00033 0.00000 -0.00372 -0.00372 0.07351 D15 2.74016 -0.00292 0.00000 -0.00958 -0.00960 2.73055 D16 -1.51631 0.00136 0.00000 0.00765 0.00765 -1.50866 D17 1.86943 -0.00013 0.00000 -0.00242 -0.00265 1.86678 D18 -0.27243 -0.00033 0.00000 -0.00496 -0.00502 -0.27745 D19 -2.29138 -0.00011 0.00000 -0.00389 -0.00389 -2.29527 D20 -2.01239 -0.00129 0.00000 -0.00756 -0.00731 -2.01970 D21 2.20373 -0.00072 0.00000 -0.00705 -0.00697 2.19676 D22 0.18783 -0.00027 0.00000 -0.00733 -0.00732 0.18051 D23 1.60812 -0.00182 0.00000 -0.01926 -0.01911 1.58902 D24 -1.69845 -0.00202 0.00000 -0.02019 -0.01994 -1.71839 D25 2.81401 -0.00219 0.00000 -0.01025 -0.01012 2.80389 D26 0.07285 0.00073 0.00000 0.00659 0.00658 0.07943 D27 -0.15700 -0.00195 0.00000 -0.00877 -0.00873 -0.16573 D28 -2.89816 0.00097 0.00000 0.00807 0.00797 -2.89019 D29 1.83958 0.00335 0.00000 0.03070 0.03043 1.87001 D30 -1.68983 0.00026 0.00000 0.01416 0.01402 -1.67581 Item Value Threshold Converged? Maximum Force 0.031260 0.000450 NO RMS Force 0.006875 0.000300 NO Maximum Displacement 0.092228 0.001800 NO RMS Displacement 0.026800 0.001200 NO Predicted change in Energy=-1.570158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.432024 2.803583 -1.735691 2 1 0 4.514539 3.767746 -2.262434 3 6 0 3.590953 1.822650 -2.274555 4 1 0 3.033656 2.060077 -3.193773 5 6 0 5.034188 2.651875 -0.509758 6 1 0 5.184484 1.663401 -0.053902 7 1 0 5.587719 3.475492 -0.043549 8 6 0 3.308393 0.639268 -1.605254 9 1 0 2.583779 -0.058425 -2.055079 10 1 0 4.045508 0.168044 -0.942411 11 6 0 3.470308 1.982854 0.772438 12 1 0 4.029015 1.668636 1.665082 13 1 0 3.487885 3.053738 0.554507 14 6 0 2.656507 1.076676 0.121556 15 1 0 1.856588 1.370848 -0.559583 16 1 0 2.533708 0.074670 0.569151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101761 0.000000 3 C 1.400002 2.153267 0.000000 4 H 2.152728 2.444696 1.100869 0.000000 5 C 1.374237 2.141746 2.425912 3.399454 0.000000 6 H 2.166708 3.123253 2.737882 3.826513 1.098852 7 H 2.156487 2.482052 3.419993 4.295410 1.096400 8 C 2.442093 3.416731 1.388595 2.148853 2.868635 9 H 3.421857 4.290736 2.144997 2.446848 3.967146 10 H 2.779344 3.862682 2.172314 3.110026 2.708153 11 C 2.808773 3.672426 3.053586 3.990922 2.130103 12 H 3.607738 4.479662 3.966907 4.975182 2.589799 13 H 2.489776 3.082043 3.087036 3.904266 1.919690 14 C 3.095810 4.046919 2.677875 3.478610 2.921161 15 H 3.173142 3.963524 2.480580 2.966392 3.426464 16 H 4.045104 5.057705 3.501409 4.283852 3.749457 6 7 8 9 10 6 H 0.000000 7 H 1.856443 0.000000 8 C 2.641072 3.959598 0.000000 9 H 3.705814 5.055539 1.101900 0.000000 10 H 2.079136 3.758401 1.097612 1.850937 0.000000 11 C 1.929582 2.716106 2.735847 3.598278 2.562245 12 H 2.071242 2.934911 3.503426 4.348683 3.008499 13 H 2.276324 2.223702 3.244449 4.160878 3.298323 14 C 2.601096 3.791251 1.896880 2.455908 1.971538 15 H 3.378786 4.314760 1.932970 2.192746 2.526789 16 H 3.152598 4.611721 2.376330 2.628080 2.139878 11 12 13 14 15 11 C 0.000000 12 H 1.098953 0.000000 13 H 1.092975 1.855991 0.000000 14 C 1.380970 2.148643 2.188015 0.000000 15 H 2.180121 3.123660 2.595081 1.091035 0.000000 16 H 2.135348 2.444941 3.128180 1.104281 1.847325 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 -1.504472 -0.142044 -0.187047 2 1 0 -2.413371 -0.285937 -0.792915 3 6 0 -0.915480 1.127843 -0.165134 4 1 0 -1.374888 1.927073 -0.766873 5 6 0 -0.906745 -1.231262 0.400198 6 1 0 -0.152388 -1.124235 1.192009 7 1 0 -1.313553 -2.240978 0.269534 8 6 0 0.308596 1.366809 0.445380 9 1 0 0.747588 2.374320 0.365440 10 1 0 0.626699 0.798546 1.328918 11 6 0 1.116282 -1.149659 -0.261648 12 1 0 1.597766 -1.890364 0.391979 13 1 0 0.392405 -1.547944 -0.977166 14 6 0 1.576081 0.152462 -0.273646 15 1 0 1.371801 0.852810 -1.084905 16 1 0 2.472373 0.391818 0.325356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6294064 3.9411291 2.4068531 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 143.4653299154 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) = 0.152813802725 A.U. after 14 cycles Convg = 0.4113D-08 -V/T = 1.0071 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 -0.001032843 -0.001657607 -0.001335151 2 1 -0.000052713 0.000115028 -0.000492579 3 6 0.001799580 0.000988533 -0.000307039 4 1 0.000083092 0.000276610 -0.000406584 5 6 0.019227715 -0.005834836 -0.013235384 6 1 0.020767236 -0.005951114 -0.008870024 7 1 -0.001076781 0.000859732 0.001047546 8 6 0.018324064 -0.007177602 -0.010853643 9 1 -0.001028187 -0.000287053 0.000767612 10 1 0.017718597 -0.011629908 -0.012189842 11 6 -0.017955772 0.002238501 0.009642732 12 1 0.000689302 0.000050824 0.000088088 13 1 -0.021907476 0.009369155 0.013578876 14 6 -0.011181628 0.006168462 0.008364334 15 1 -0.024036170 0.012857050 0.013578384 16 1 -0.000338017 -0.000385775 0.000622676 ------------------------------------------------------------------- Cartesian Forces: Max 0.024036170 RMS 0.009764328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025913111 RMS 0.005573662 Search for a saddle point. Step number 9 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14493 0.00885 0.01728 0.01834 0.02075 Eigenvalues --- 0.02112 0.02588 0.03157 0.03563 0.03869 Eigenvalues --- 0.04115 0.04455 0.04943 0.06005 0.07218 Eigenvalues --- 0.08009 0.08804 0.08874 0.09395 0.09801 Eigenvalues --- 0.11257 0.11925 0.12011 0.12311 0.15357 Eigenvalues --- 0.15895 0.18228 0.20185 0.33942 0.34718 Eigenvalues --- 0.35645 0.37034 0.37608 0.38125 0.38685 Eigenvalues --- 0.39612 0.40269 0.41122 0.43557 0.73138 Eigenvalues --- 0.75819 0.82847 Eigenvectors required to have negative eigenvalues: A26 A18 A22 D12 A11 1 0.35287 -0.34397 0.27764 0.27644 -0.25423 D15 D8 D25 D5 D28 1 0.24953 -0.21604 0.20589 -0.19436 -0.18082 RFO step: Lambda0=1.148910563D-04 Lambda=-3.29131447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.02820885 RMS(Int)= 0.00032875 Iteration 2 RMS(Cart)= 0.00055105 RMS(Int)= 0.00010132 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08203 0.00033 0.00000 0.00043 0.00043 2.08245 R2 2.64562 -0.00225 0.00000 -0.00261 -0.00276 2.64286 R3 2.59693 0.00091 0.00000 -0.00277 -0.00285 2.59408 R4 2.08034 0.00036 0.00000 0.00061 0.00061 2.08095 R5 2.62406 0.00044 0.00000 -0.00465 -0.00472 2.61934 R6 2.07653 0.00257 0.00000 -0.00205 -0.00206 2.07447 R7 2.07190 0.00055 0.00000 0.00044 0.00044 2.07234 R8 3.62769 0.02537 0.00000 0.14973 0.14969 3.77738 R9 3.64638 0.02094 0.00000 0.12831 0.12837 3.77476 R10 2.08229 0.00054 0.00000 -0.00022 -0.00022 2.08207 R11 2.07419 0.00223 0.00000 0.00124 0.00119 2.07537 R12 3.65278 0.02591 0.00000 0.16441 0.16428 3.81706 R13 3.72567 0.02115 0.00000 0.13238 0.13252 3.85819 R14 2.07672 0.00041 0.00000 0.00010 0.00010 2.07682 R15 2.06542 0.00193 0.00000 -0.00183 -0.00174 2.06369 R16 2.60966 0.00110 0.00000 -0.00060 -0.00046 2.60920 R17 2.06176 0.00247 0.00000 -0.00050 -0.00038 2.06138 R18 2.08679 0.00064 0.00000 0.00011 0.00011 2.08690 A1 2.06478 -0.00047 0.00000 0.00098 0.00114 2.06592 A2 2.08322 0.00032 0.00000 0.00294 0.00310 2.08632 A3 2.12852 0.00010 0.00000 -0.00428 -0.00461 2.12391 A4 2.06508 -0.00027 0.00000 0.00101 0.00117 2.06625 A5 2.13394 -0.00022 0.00000 -0.00535 -0.00568 2.12826 A6 2.07516 0.00045 0.00000 0.00392 0.00408 2.07924 A7 2.12859 -0.00001 0.00000 0.00030 0.00029 2.12888 A8 2.11487 0.00000 0.00000 -0.00008 -0.00014 2.11473 A9 1.68958 0.00006 0.00000 -0.01229 -0.01231 1.67726 A10 2.01561 -0.00004 0.00000 -0.00086 -0.00079 2.01482 A11 1.63934 0.00159 0.00000 0.03193 0.03186 1.67120 A12 1.58447 -0.00143 0.00000 -0.01644 -0.01642 1.56805 A13 2.06763 0.00011 0.00000 0.00419 0.00413 2.07177 A14 2.11799 -0.00047 0.00000 -0.00179 -0.00177 2.11623 A15 1.66196 0.00089 0.00000 -0.01215 -0.01215 1.64981 A16 2.00019 -0.00019 0.00000 -0.00212 -0.00205 1.99814 A17 1.53736 -0.00147 0.00000 -0.01650 -0.01640 1.52096 A18 1.91792 0.00163 0.00000 0.02778 0.02768 1.94559 A19 2.01965 0.00010 0.00000 -0.00302 -0.00303 2.01661 A20 2.08842 0.00052 0.00000 0.00090 0.00086 2.08928 A21 2.16328 -0.00061 0.00000 0.00036 0.00033 2.16362 A22 1.48909 -0.00370 0.00000 -0.04242 -0.04234 1.44676 A23 2.15242 -0.00147 0.00000 -0.00475 -0.00485 2.14756 A24 2.05998 0.00024 0.00000 0.00062 0.00056 2.06054 A25 2.00003 0.00061 0.00000 -0.00247 -0.00250 1.99753 A26 1.25035 -0.00397 0.00000 -0.04362 -0.04359 1.20676 D1 -0.01689 -0.00001 0.00000 -0.00048 -0.00047 -0.01736 D2 -3.01300 0.00030 0.00000 0.00255 0.00258 -3.01041 D3 2.99999 -0.00035 0.00000 -0.00362 -0.00363 2.99637 D4 0.00389 -0.00004 0.00000 -0.00059 -0.00057 0.00331 D5 -2.88788 0.00094 0.00000 0.01059 0.01056 -2.87733 D6 0.00891 0.00065 0.00000 0.00728 0.00728 0.01618 D7 1.66811 -0.00100 0.00000 -0.01975 -0.01969 1.64842 D8 0.37970 0.00134 0.00000 0.01391 0.01389 0.39359 D9 -3.00670 0.00105 0.00000 0.01059 0.01061 -2.99608 D10 -1.34749 -0.00060 0.00000 -0.01644 -0.01635 -1.36384 D11 3.06881 -0.00054 0.00000 -0.01033 -0.01038 3.05843 D12 -0.55733 -0.00185 0.00000 -0.01019 -0.01014 -0.56747 D13 1.48664 0.00064 0.00000 0.01470 0.01462 1.50125 D14 0.07351 -0.00017 0.00000 -0.00705 -0.00706 0.06645 D15 2.73055 -0.00148 0.00000 -0.00691 -0.00682 2.72373 D16 -1.50866 0.00100 0.00000 0.01798 0.01793 -1.49073 D17 1.86678 0.00015 0.00000 -0.00090 -0.00109 1.86569 D18 -0.27745 -0.00014 0.00000 -0.00521 -0.00529 -0.28273 D19 -2.29527 -0.00005 0.00000 -0.00452 -0.00439 -2.29966 D20 -2.01970 -0.00093 0.00000 -0.00455 -0.00439 -2.02409 D21 2.19676 -0.00093 0.00000 -0.00720 -0.00733 2.18943 D22 0.18051 -0.00038 0.00000 -0.00235 -0.00228 0.17823 D23 1.58902 -0.00141 0.00000 -0.01292 -0.01304 1.57598 D24 -1.71839 -0.00135 0.00000 -0.02512 -0.02531 -1.74370 D25 2.80389 -0.00105 0.00000 -0.01368 -0.01378 2.79010 D26 0.07943 0.00053 0.00000 0.00537 0.00536 0.08479 D27 -0.16573 -0.00107 0.00000 -0.00068 -0.00069 -0.16642 D28 -2.89019 0.00051 0.00000 0.01837 0.01845 -2.87174 D29 1.87001 0.00157 0.00000 0.02186 0.02202 1.89202 D30 -1.67581 -0.00002 0.00000 0.00410 0.00419 -1.67162 Item Value Threshold Converged? Maximum Force 0.025913 0.000450 NO RMS Force 0.005574 0.000300 NO Maximum Displacement 0.089559 0.001800 NO RMS Displacement 0.028379 0.001200 NO Predicted change in Energy=-1.271329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.437462 2.799636 -1.737919 2 1 0 4.507436 3.770042 -2.255402 3 6 0 3.597764 1.818904 -2.275501 4 1 0 3.026522 2.060224 -3.185487 5 6 0 5.049406 2.636475 -0.520014 6 1 0 5.218714 1.643859 -0.082833 7 1 0 5.595206 3.460102 -0.044257 8 6 0 3.334645 0.632779 -1.608313 9 1 0 2.603732 -0.067864 -2.042821 10 1 0 4.089315 0.161850 -0.964239 11 6 0 3.449024 1.995145 0.774407 12 1 0 4.029914 1.671757 1.649508 13 1 0 3.441596 3.070701 0.585431 14 6 0 2.632837 1.091818 0.123065 15 1 0 1.809196 1.394147 -0.525113 16 1 0 2.526485 0.081559 0.556232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101986 0.000000 3 C 1.398543 2.152869 0.000000 4 H 2.152425 2.445739 1.101194 0.000000 5 C 1.372730 2.142493 2.420210 3.395419 0.000000 6 H 2.164598 3.121959 2.732382 3.821718 1.097761 7 H 2.155244 2.483640 3.414931 4.292449 1.096633 8 C 2.434805 3.411244 1.386097 2.149423 2.852998 9 H 3.417322 4.289383 2.145259 2.452182 3.951419 10 H 2.770866 3.854994 2.169530 3.109228 2.691260 11 C 2.817090 3.667457 3.058615 3.982901 2.155934 12 H 3.593447 4.458604 3.951468 4.953269 2.583964 13 H 2.542279 3.113748 3.126710 3.925961 1.998903 14 C 3.104283 4.042785 2.685676 3.469772 2.939272 15 H 3.217776 3.989897 2.538357 3.000522 3.470211 16 H 4.037685 5.043249 3.490662 4.262114 3.748471 6 7 8 9 10 6 H 0.000000 7 H 1.855255 0.000000 8 C 2.626612 3.943370 0.000000 9 H 3.689130 5.038821 1.101786 0.000000 10 H 2.061254 3.740660 1.098241 1.850153 0.000000 11 C 1.997515 2.724409 2.747086 3.592673 2.606499 12 H 2.101197 2.918416 3.489452 4.323606 3.019109 13 H 2.374995 2.277317 3.281375 4.178555 3.358933 14 C 2.652151 3.796366 1.923778 2.456984 2.041666 15 H 3.447142 4.339731 2.019902 2.252155 2.628752 16 H 3.177622 4.603497 2.375337 2.604491 2.181907 11 12 13 14 15 11 C 0.000000 12 H 1.099006 0.000000 13 H 1.092056 1.853489 0.000000 14 C 1.380728 2.148995 2.187202 0.000000 15 H 2.176922 3.120518 2.590149 1.090836 0.000000 16 H 2.135531 2.446279 3.126220 1.104340 1.845725 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 -1.499929 -0.165321 -0.204584 2 1 0 -2.386976 -0.331084 -0.837074 3 6 0 -0.930447 1.111792 -0.180205 4 1 0 -1.380433 1.897724 -0.806664 5 6 0 -0.900212 -1.234258 0.413560 6 1 0 -0.181006 -1.103682 1.232567 7 1 0 -1.279094 -2.254323 0.277475 8 6 0 0.269720 1.367332 0.464437 9 1 0 0.710034 2.374054 0.383401 10 1 0 0.559858 0.815034 1.368273 11 6 0 1.144967 -1.133478 -0.261076 12 1 0 1.608039 -1.855048 0.426468 13 1 0 0.469252 -1.559472 -1.005741 14 6 0 1.584756 0.175232 -0.277521 15 1 0 1.413855 0.849692 -1.117652 16 1 0 2.453341 0.439313 0.351279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6145522 3.8898667 2.4073820 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 143.1838004565 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) = 0.140007195841 A.U. after 14 cycles Convg = 0.3185D-08 -V/T = 1.0065 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 0.000083798 0.000618470 -0.000647712 2 1 -0.000093934 0.000096680 -0.000315233 3 6 -0.000240261 0.000127178 -0.001582217 4 1 0.000017503 0.000206905 -0.000221019 5 6 0.015720766 -0.005088113 -0.008600941 6 1 0.017322634 -0.004942438 -0.007189240 7 1 -0.001039214 0.000631595 0.000864600 8 6 0.013884004 -0.008037660 -0.008627182 9 1 -0.000728113 -0.000193660 0.000507774 10 1 0.013890410 -0.009012821 -0.009562436 11 6 -0.013779826 0.001879108 0.006249838 12 1 0.000636135 0.000063493 -0.000107294 13 1 -0.018439198 0.007759194 0.010964127 14 6 -0.007910978 0.005404150 0.007789880 15 1 -0.019078379 0.010779599 0.010136969 16 1 -0.000245348 -0.000291679 0.000340084 ------------------------------------------------------------------- Cartesian Forces: Max 0.019078379 RMS 0.007794556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020169572 RMS 0.004431954 Search for a saddle point. Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14479 0.00885 0.01648 0.01764 0.02063 Eigenvalues --- 0.02118 0.02524 0.03075 0.03470 0.03775 Eigenvalues --- 0.04102 0.04492 0.04944 0.05958 0.07212 Eigenvalues --- 0.07953 0.08793 0.08853 0.09370 0.09786 Eigenvalues --- 0.11206 0.11891 0.12004 0.12300 0.15337 Eigenvalues --- 0.15860 0.18175 0.20136 0.33803 0.34646 Eigenvalues --- 0.35635 0.36915 0.37542 0.38124 0.38679 Eigenvalues --- 0.39555 0.40209 0.41002 0.43442 0.73094 Eigenvalues --- 0.75815 0.82769 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 A11 1 0.34966 -0.34058 0.27491 0.27420 -0.25098 D15 D8 D25 D5 D28 1 0.24809 -0.21476 0.20672 -0.19326 -0.18074 RFO step: Lambda0=1.097432888D-04 Lambda=-2.57322449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02881918 RMS(Int)= 0.00047296 Iteration 2 RMS(Cart)= 0.00071485 RMS(Int)= 0.00014979 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00014979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08245 0.00023 0.00000 0.00018 0.00018 2.08263 R2 2.64286 0.00107 0.00000 0.00703 0.00720 2.65006 R3 2.59408 0.00192 0.00000 0.00223 0.00235 2.59643 R4 2.08095 0.00022 0.00000 0.00032 0.00032 2.08127 R5 2.61934 0.00127 0.00000 -0.00096 -0.00090 2.61844 R6 2.07447 0.00218 0.00000 -0.00246 -0.00245 2.07202 R7 2.07234 0.00033 0.00000 0.00045 0.00045 2.07279 R8 3.77738 0.01983 0.00000 0.14757 0.14760 3.92498 R9 3.77476 0.01684 0.00000 0.13068 0.13063 3.90538 R10 2.08207 0.00041 0.00000 -0.00044 -0.00044 2.08164 R11 2.07537 0.00153 0.00000 0.00124 0.00126 2.07663 R12 3.81706 0.02017 0.00000 0.15658 0.15661 3.97367 R13 3.85819 0.01681 0.00000 0.13274 0.13271 3.99089 R14 2.07682 0.00023 0.00000 0.00022 0.00022 2.07704 R15 2.06369 0.00126 0.00000 -0.00251 -0.00259 2.06110 R16 2.60920 0.00037 0.00000 -0.00381 -0.00397 2.60522 R17 2.06138 0.00302 0.00000 0.00489 0.00477 2.06615 R18 2.08690 0.00042 0.00000 -0.00102 -0.00102 2.08588 A1 2.06592 -0.00063 0.00000 -0.00317 -0.00314 2.06278 A2 2.08632 -0.00007 0.00000 0.00013 0.00016 2.08648 A3 2.12391 0.00065 0.00000 0.00212 0.00203 2.12594 A4 2.06625 -0.00021 0.00000 -0.00245 -0.00238 2.06387 A5 2.12826 -0.00019 0.00000 -0.00085 -0.00099 2.12727 A6 2.07924 0.00034 0.00000 0.00226 0.00231 2.08155 A7 2.12888 0.00034 0.00000 0.00206 0.00197 2.13085 A8 2.11473 -0.00012 0.00000 -0.00238 -0.00242 2.11231 A9 1.67726 -0.00120 0.00000 -0.01788 -0.01793 1.65933 A10 2.01482 -0.00023 0.00000 -0.00215 -0.00211 2.01272 A11 1.67120 0.00213 0.00000 0.04463 0.04469 1.71589 A12 1.56805 -0.00086 0.00000 -0.01571 -0.01579 1.55225 A13 2.07177 0.00030 0.00000 0.00149 0.00161 2.07338 A14 2.11623 -0.00026 0.00000 -0.00058 -0.00065 2.11558 A15 1.64981 -0.00066 0.00000 -0.02327 -0.02330 1.62651 A16 1.99814 -0.00022 0.00000 -0.00224 -0.00229 1.99585 A17 1.52096 -0.00027 0.00000 -0.00013 -0.00014 1.52082 A18 1.94559 0.00139 0.00000 0.02719 0.02727 1.97286 A19 2.01661 0.00007 0.00000 0.00175 0.00184 2.01846 A20 2.08928 0.00038 0.00000 0.00390 0.00404 2.09332 A21 2.16362 -0.00055 0.00000 -0.00940 -0.00988 2.15374 A22 1.44676 -0.00361 0.00000 -0.05278 -0.05297 1.39379 A23 2.14756 -0.00179 0.00000 -0.02180 -0.02220 2.12537 A24 2.06054 0.00033 0.00000 0.00522 0.00542 2.06596 A25 1.99753 0.00083 0.00000 0.01039 0.01049 2.00802 A26 1.20676 -0.00282 0.00000 -0.03789 -0.03815 1.16861 D1 -0.01736 -0.00012 0.00000 -0.00116 -0.00115 -0.01850 D2 -3.01041 0.00032 0.00000 0.00675 0.00673 -3.00368 D3 2.99637 -0.00061 0.00000 -0.00952 -0.00946 2.98690 D4 0.00331 -0.00017 0.00000 -0.00161 -0.00158 0.00173 D5 -2.87733 0.00075 0.00000 0.02042 0.02045 -2.85688 D6 0.01618 0.00067 0.00000 0.00790 0.00787 0.02405 D7 1.64842 -0.00110 0.00000 -0.02190 -0.02190 1.62653 D8 0.39359 0.00128 0.00000 0.02911 0.02911 0.42270 D9 -2.99608 0.00121 0.00000 0.01658 0.01653 -2.97955 D10 -1.36384 -0.00056 0.00000 -0.01322 -0.01324 -1.37708 D11 3.05843 -0.00082 0.00000 -0.01471 -0.01471 3.04373 D12 -0.56747 -0.00129 0.00000 -0.01843 -0.01841 -0.58588 D13 1.50125 -0.00017 0.00000 -0.00195 -0.00188 1.49937 D14 0.06645 -0.00033 0.00000 -0.00635 -0.00636 0.06009 D15 2.72373 -0.00081 0.00000 -0.01007 -0.01006 2.71367 D16 -1.49073 0.00032 0.00000 0.00640 0.00647 -1.48426 D17 1.86569 0.00024 0.00000 0.00363 0.00323 1.86891 D18 -0.28273 -0.00030 0.00000 -0.00371 -0.00385 -0.28658 D19 -2.29966 -0.00007 0.00000 -0.00182 -0.00175 -2.30141 D20 -2.02409 -0.00004 0.00000 -0.00420 -0.00377 -2.02786 D21 2.18943 -0.00033 0.00000 -0.00601 -0.00584 2.18359 D22 0.17823 -0.00016 0.00000 -0.00707 -0.00705 0.17118 D23 1.57598 -0.00157 0.00000 -0.01430 -0.01410 1.56188 D24 -1.74370 -0.00220 0.00000 -0.03798 -0.03758 -1.78127 D25 2.79010 -0.00100 0.00000 -0.01163 -0.01145 2.77866 D26 0.08479 0.00046 0.00000 0.00203 0.00202 0.08680 D27 -0.16642 -0.00032 0.00000 0.01325 0.01328 -0.15314 D28 -2.87174 0.00115 0.00000 0.02691 0.02675 -2.84499 D29 1.89202 0.00240 0.00000 0.03154 0.03114 1.92316 D30 -1.67162 0.00089 0.00000 0.01752 0.01728 -1.65434 Item Value Threshold Converged? Maximum Force 0.020170 0.000450 NO RMS Force 0.004432 0.000300 NO Maximum Displacement 0.106164 0.001800 NO RMS Displacement 0.029041 0.001200 NO Predicted change in Energy=-1.016117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.442766 2.791314 -1.733825 2 1 0 4.496755 3.768079 -2.241367 3 6 0 3.602629 1.808335 -2.276514 4 1 0 3.019222 2.059921 -3.176148 5 6 0 5.063999 2.623284 -0.519891 6 1 0 5.266628 1.630119 -0.101795 7 1 0 5.594487 3.452849 -0.036642 8 6 0 3.351392 0.615375 -1.617981 9 1 0 2.611698 -0.080585 -2.044495 10 1 0 4.120096 0.134925 -0.996807 11 6 0 3.433831 2.011162 0.773795 12 1 0 4.037263 1.686176 1.633049 13 1 0 3.385417 3.088603 0.611399 14 6 0 2.618647 1.108472 0.124772 15 1 0 1.775664 1.433266 -0.491124 16 1 0 2.528761 0.089840 0.540321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102082 0.000000 3 C 1.402351 2.154366 0.000000 4 H 2.154463 2.444325 1.101363 0.000000 5 C 1.373973 2.143783 2.425999 3.399146 0.000000 6 H 2.165790 3.121113 2.744095 3.832390 1.096467 7 H 2.155115 2.482982 3.418911 4.292871 1.096871 8 C 2.437053 3.411746 1.385619 2.150566 2.858412 9 H 3.420106 4.290037 2.145646 2.455297 3.955895 10 H 2.775556 3.858835 2.169268 3.109190 2.703762 11 C 2.813315 3.647981 3.061701 3.971942 2.169277 12 H 3.566735 4.422279 3.935545 4.929956 2.562715 13 H 2.589680 3.136086 3.166435 3.941802 2.077012 14 C 3.100605 4.024850 2.687788 3.458582 2.947879 15 H 3.240684 3.989867 2.581878 3.024647 3.497159 16 H 4.016605 5.014004 3.470011 4.234845 3.737622 6 7 8 9 10 6 H 0.000000 7 H 1.853128 0.000000 8 C 2.645119 3.947577 0.000000 9 H 3.707998 5.041196 1.101554 0.000000 10 H 2.085950 3.755578 1.098907 1.849151 0.000000 11 C 2.066639 2.720975 2.770489 3.604728 2.669505 12 H 2.127008 2.886858 3.490878 4.321806 3.054403 13 H 2.484910 2.330799 3.329887 4.206681 3.442425 14 C 2.708367 3.791805 1.953777 2.473787 2.111890 15 H 3.518119 4.343810 2.102777 2.324577 2.727227 16 H 3.206352 4.587090 2.368792 2.591755 2.212949 11 12 13 14 15 11 C 0.000000 12 H 1.099120 0.000000 13 H 1.090685 1.853503 0.000000 14 C 1.378624 2.149677 2.178454 0.000000 15 H 2.164140 3.113022 2.558711 1.093362 0.000000 16 H 2.136619 2.453146 3.119534 1.103799 1.853598 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 -1.490658 -0.182839 -0.218348 2 1 0 -2.354216 -0.365817 -0.878175 3 6 0 -0.935748 1.104845 -0.195243 4 1 0 -1.374959 1.873603 -0.850303 5 6 0 -0.895728 -1.239465 0.427717 6 1 0 -0.220829 -1.095851 1.279847 7 1 0 -1.252657 -2.266038 0.279809 8 6 0 0.243137 1.381787 0.478160 9 1 0 0.683037 2.387501 0.386241 10 1 0 0.506080 0.855258 1.406182 11 6 0 1.159177 -1.127046 -0.258205 12 1 0 1.596380 -1.836068 0.458877 13 1 0 0.537930 -1.567778 -1.038847 14 6 0 1.587683 0.183134 -0.278592 15 1 0 1.444694 0.822091 -1.154222 16 1 0 2.427363 0.470616 0.377657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5559803 3.8685549 2.4060302 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 142.8666076125 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) = 0.129854324556 A.U. after 14 cycles Convg = 0.3652D-08 -V/T = 1.0061 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 -0.001461523 -0.002012688 -0.000209889 2 1 -0.000161468 0.000011762 -0.000165610 3 6 0.001780306 0.001773320 0.000982131 4 1 0.000092227 0.000173207 -0.000039467 5 6 0.010738396 -0.004676180 -0.007846220 6 1 0.013891785 -0.004492484 -0.005875657 7 1 -0.000964734 0.000502730 0.000613079 8 6 0.011816244 -0.005621711 -0.008205530 9 1 -0.000783636 0.000061195 0.000801331 10 1 0.010259923 -0.006222176 -0.006885263 11 6 -0.008289842 0.002008193 0.004538166 12 1 0.000473863 0.000204274 -0.000232282 13 1 -0.014889539 0.007218691 0.008897340 14 6 -0.007777518 0.003971837 0.005795811 15 1 -0.014033460 0.007204294 0.007726276 16 1 -0.000691024 -0.000104262 0.000105785 ------------------------------------------------------------------- Cartesian Forces: Max 0.014889539 RMS 0.006052429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015621766 RMS 0.003442680 Search for a saddle point. Step number 11 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14478 0.00881 0.01538 0.01743 0.02063 Eigenvalues --- 0.02087 0.02557 0.02944 0.03517 0.03759 Eigenvalues --- 0.04138 0.04431 0.04949 0.06011 0.07207 Eigenvalues --- 0.07980 0.08786 0.08804 0.09328 0.09770 Eigenvalues --- 0.11150 0.11839 0.11994 0.12280 0.15315 Eigenvalues --- 0.15831 0.18108 0.20067 0.33665 0.34562 Eigenvalues --- 0.35629 0.36798 0.37444 0.38122 0.38678 Eigenvalues --- 0.39498 0.40127 0.40883 0.43335 0.73086 Eigenvalues --- 0.75809 0.82747 Eigenvectors required to have negative eigenvalues: A26 A18 A22 D12 A11 1 0.35048 -0.34005 0.27463 0.27420 -0.25058 D15 D8 D25 D5 D28 1 0.24727 -0.21380 0.20673 -0.19209 -0.18097 RFO step: Lambda0=2.487734707D-05 Lambda=-1.92472436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.03140404 RMS(Int)= 0.00047464 Iteration 2 RMS(Cart)= 0.00077717 RMS(Int)= 0.00018741 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00018741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08263 0.00008 0.00000 0.00024 0.00024 2.08287 R2 2.65006 -0.00294 0.00000 -0.00955 -0.00985 2.64021 R3 2.59643 -0.00031 0.00000 -0.00219 -0.00234 2.59409 R4 2.08127 0.00002 0.00000 0.00047 0.00047 2.08174 R5 2.61844 -0.00041 0.00000 -0.00630 -0.00646 2.61198 R6 2.07202 0.00222 0.00000 -0.00061 -0.00065 2.07137 R7 2.07279 0.00018 0.00000 0.00066 0.00066 2.07344 R8 3.92498 0.01539 0.00000 0.14413 0.14403 4.06902 R9 3.90538 0.01287 0.00000 0.12712 0.12733 4.03271 R10 2.08164 0.00018 0.00000 -0.00123 -0.00123 2.08040 R11 2.07663 0.00096 0.00000 0.00279 0.00274 2.07938 R12 3.97367 0.01562 0.00000 0.16616 0.16597 4.13964 R13 3.99089 0.01267 0.00000 0.12553 0.12565 4.11655 R14 2.07704 0.00002 0.00000 -0.00019 -0.00019 2.07685 R15 2.06110 0.00108 0.00000 0.00157 0.00177 2.06286 R16 2.60522 0.00155 0.00000 0.00327 0.00356 2.60878 R17 2.06615 0.00131 0.00000 0.00209 0.00231 2.06847 R18 2.08588 0.00019 0.00000 -0.00064 -0.00064 2.08524 A1 2.06278 -0.00049 0.00000 0.00330 0.00356 2.06634 A2 2.08648 -0.00005 0.00000 0.00250 0.00275 2.08923 A3 2.12594 0.00054 0.00000 -0.00595 -0.00647 2.11947 A4 2.06387 -0.00005 0.00000 0.00341 0.00365 2.06752 A5 2.12727 -0.00034 0.00000 -0.00780 -0.00833 2.11894 A6 2.08155 0.00037 0.00000 0.00428 0.00455 2.08610 A7 2.13085 0.00011 0.00000 -0.00041 -0.00049 2.13036 A8 2.11231 -0.00026 0.00000 -0.00239 -0.00257 2.10974 A9 1.65933 -0.00071 0.00000 -0.01366 -0.01366 1.64568 A10 2.01272 0.00003 0.00000 -0.00039 -0.00023 2.01249 A11 1.71589 0.00259 0.00000 0.05272 0.05252 1.76841 A12 1.55225 -0.00141 0.00000 -0.02624 -0.02625 1.52601 A13 2.07338 0.00059 0.00000 0.00875 0.00863 2.08201 A14 2.11558 -0.00060 0.00000 -0.00087 -0.00089 2.11469 A15 1.62651 -0.00003 0.00000 -0.01733 -0.01737 1.60914 A16 1.99585 0.00008 0.00000 0.00154 0.00150 1.99734 A17 1.52082 -0.00099 0.00000 -0.01301 -0.01275 1.50807 A18 1.97286 0.00097 0.00000 0.01179 0.01164 1.98451 A19 2.01846 -0.00003 0.00000 -0.00742 -0.00755 2.01091 A20 2.09332 0.00048 0.00000 -0.00073 -0.00093 2.09238 A21 2.15374 -0.00057 0.00000 0.00274 0.00263 2.15636 A22 1.39379 -0.00387 0.00000 -0.06109 -0.06076 1.33302 A23 2.12537 -0.00072 0.00000 0.00233 0.00231 2.12767 A24 2.06596 0.00056 0.00000 0.00335 0.00327 2.06923 A25 2.00802 -0.00009 0.00000 -0.00836 -0.00835 1.99967 A26 1.16861 -0.00242 0.00000 -0.03298 -0.03283 1.13578 D1 -0.01850 -0.00003 0.00000 0.00241 0.00236 -0.01615 D2 -3.00368 -0.00001 0.00000 0.00279 0.00279 -3.00089 D3 2.98690 0.00000 0.00000 0.00132 0.00122 2.98812 D4 0.00173 0.00002 0.00000 0.00171 0.00165 0.00338 D5 -2.85688 0.00105 0.00000 0.01853 0.01840 -2.83847 D6 0.02405 0.00049 0.00000 0.00350 0.00345 0.02750 D7 1.62653 -0.00163 0.00000 -0.03577 -0.03568 1.59085 D8 0.42270 0.00105 0.00000 0.01958 0.01951 0.44221 D9 -2.97955 0.00049 0.00000 0.00454 0.00456 -2.97499 D10 -1.37708 -0.00162 0.00000 -0.03472 -0.03457 -1.41165 D11 3.04373 -0.00052 0.00000 -0.01270 -0.01285 3.03087 D12 -0.58588 -0.00033 0.00000 0.00966 0.00967 -0.57621 D13 1.49937 0.00060 0.00000 0.01129 0.01114 1.51051 D14 0.06009 -0.00045 0.00000 -0.01223 -0.01232 0.04777 D15 2.71367 -0.00026 0.00000 0.01013 0.01020 2.72387 D16 -1.48426 0.00067 0.00000 0.01177 0.01167 -1.47259 D17 1.86891 0.00045 0.00000 0.00241 0.00225 1.87116 D18 -0.28658 -0.00002 0.00000 -0.00467 -0.00490 -0.29148 D19 -2.30141 0.00004 0.00000 -0.00284 -0.00250 -2.30391 D20 -2.02786 0.00021 0.00000 0.00557 0.00576 -2.02210 D21 2.18359 -0.00035 0.00000 -0.00318 -0.00326 2.18032 D22 0.17118 -0.00014 0.00000 -0.00078 -0.00080 0.17038 D23 1.56188 -0.00089 0.00000 -0.00529 -0.00561 1.55627 D24 -1.78127 -0.00149 0.00000 -0.03594 -0.03640 -1.81768 D25 2.77866 -0.00034 0.00000 -0.00604 -0.00627 2.77238 D26 0.08680 0.00031 0.00000 0.00284 0.00281 0.08961 D27 -0.15314 0.00035 0.00000 0.02656 0.02658 -0.12656 D28 -2.84499 0.00100 0.00000 0.03545 0.03566 -2.80934 D29 1.92316 0.00082 0.00000 0.01210 0.01245 1.93562 D30 -1.65434 0.00036 0.00000 0.00618 0.00637 -1.64797 Item Value Threshold Converged? Maximum Force 0.015622 0.000450 NO RMS Force 0.003443 0.000300 NO Maximum Displacement 0.084005 0.001800 NO RMS Displacement 0.031748 0.001200 NO Predicted change in Energy=-7.785138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.439900 2.784490 -1.730669 2 1 0 4.479990 3.771544 -2.219526 3 6 0 3.607878 1.805000 -2.278702 4 1 0 3.011807 2.060714 -3.169126 5 6 0 5.071066 2.595750 -0.526339 6 1 0 5.300254 1.595924 -0.139944 7 1 0 5.594705 3.422033 -0.029403 8 6 0 3.382097 0.605988 -1.629187 9 1 0 2.640207 -0.096910 -2.038478 10 1 0 4.163788 0.135692 -1.013908 11 6 0 3.419970 2.033787 0.769362 12 1 0 4.045197 1.703311 1.610625 13 1 0 3.340964 3.115467 0.645431 14 6 0 2.597213 1.130145 0.127256 15 1 0 1.732735 1.452086 -0.461941 16 1 0 2.521484 0.106112 0.531296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102209 0.000000 3 C 1.397140 2.152063 0.000000 4 H 2.152315 2.446271 1.101610 0.000000 5 C 1.372735 2.144468 2.415984 3.392806 0.000000 6 H 2.164094 3.119426 2.735349 3.824783 1.096121 7 H 2.152752 2.482214 3.409050 4.287472 1.097218 8 C 2.423864 3.402149 1.382200 2.150524 2.833381 9 H 3.411174 4.287484 2.147407 2.464100 3.930147 10 H 2.757919 3.843556 2.166870 3.110905 2.666977 11 C 2.802493 3.616199 3.062408 3.959673 2.172731 12 H 3.533975 4.374550 3.915156 4.903228 2.532878 13 H 2.638760 3.152110 3.215450 3.971359 2.153231 14 C 3.095842 4.003651 2.695460 3.450214 2.948751 15 H 3.273181 4.002049 2.634640 3.055372 3.529386 16 H 3.996313 4.983790 3.458694 4.213551 3.717158 6 7 8 9 10 6 H 0.000000 7 H 1.852997 0.000000 8 C 2.622432 3.922380 0.000000 9 H 3.680484 5.014818 1.100901 0.000000 10 H 2.046374 3.717098 1.100358 1.850714 0.000000 11 C 2.134018 2.700875 2.791609 3.609967 2.708520 12 H 2.156662 2.836313 3.484280 4.304735 3.059357 13 H 2.600894 2.372496 3.387192 4.244266 3.508491 14 C 2.755863 3.776540 1.993960 2.489561 2.178382 15 H 3.584908 4.356902 2.190602 2.389218 2.819144 16 H 3.223611 4.555701 2.378701 2.580514 2.255148 11 12 13 14 15 11 C 0.000000 12 H 1.099021 0.000000 13 H 1.091619 1.849792 0.000000 14 C 1.380507 2.150712 2.182470 0.000000 15 H 2.168235 3.115465 2.565055 1.094587 0.000000 16 H 2.140067 2.457173 3.121025 1.103462 1.849403 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 -1.467236 -0.256030 -0.240427 2 1 0 -2.292760 -0.498777 -0.929229 3 6 0 -0.986363 1.055518 -0.215881 4 1 0 -1.439604 1.793666 -0.896510 5 6 0 -0.835496 -1.263175 0.445841 6 1 0 -0.217522 -1.066450 1.329521 7 1 0 -1.123941 -2.311590 0.299168 8 6 0 0.148290 1.393429 0.497462 9 1 0 0.556648 2.411962 0.409047 10 1 0 0.404417 0.880187 1.436487 11 6 0 1.212776 -1.075365 -0.254209 12 1 0 1.649510 -1.750857 0.494672 13 1 0 0.669767 -1.567040 -1.063547 14 6 0 1.586111 0.253394 -0.282838 15 1 0 1.459437 0.870762 -1.177785 16 1 0 2.385554 0.591510 0.398482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356012 3.8448513 2.4193282 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 142.7141277174 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) = 0.122211587314 A.U. after 13 cycles Convg = 0.5184D-08 -V/T = 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001798013 0.003053201 0.000241613 2 1 -0.000201848 0.000119417 -0.000000688 3 6 -0.002151764 -0.001287526 -0.002628139 4 1 -0.000035081 0.000073651 0.000009738 5 6 0.008965460 -0.002827880 -0.002953352 6 1 0.011248654 -0.003657884 -0.004347788 7 1 -0.000639142 0.000272174 0.000539221 8 6 0.007473446 -0.007443062 -0.006163501 9 1 -0.000481188 0.000067094 0.000475925 10 1 0.006569908 -0.004410789 -0.005120426 11 6 -0.007243477 0.000232004 0.001436057 12 1 0.000385717 -0.000096541 -0.000052143 13 1 -0.012153381 0.005159734 0.006298682 14 6 -0.004527813 0.005055558 0.007518866 15 1 -0.009008990 0.005788521 0.004984432 16 1 0.000001486 -0.000097673 -0.000238497 ------------------------------------------------------------------- Cartesian Forces: Max 0.012153381 RMS 0.004636847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011117069 RMS 0.002667217 Search for a saddle point. Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14457 0.00880 0.01181 0.01772 0.02062 Eigenvalues --- 0.02147 0.02447 0.03050 0.03479 0.03756 Eigenvalues --- 0.04143 0.04529 0.04954 0.06163 0.07206 Eigenvalues --- 0.08007 0.08771 0.08804 0.09303 0.09764 Eigenvalues --- 0.11114 0.11796 0.11994 0.12275 0.15304 Eigenvalues --- 0.15799 0.18040 0.20029 0.33494 0.34458 Eigenvalues --- 0.35723 0.36708 0.37304 0.38122 0.38680 Eigenvalues --- 0.39457 0.40022 0.40760 0.43327 0.73130 Eigenvalues --- 0.75814 0.82715 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 D15 1 0.34291 -0.33551 0.27610 0.26049 0.24922 A11 D8 D25 D5 D28 1 -0.23783 -0.20835 0.20798 -0.18677 -0.17546 RFO step: Lambda0=1.983470451D-04 Lambda=-1.44468208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03694859 RMS(Int)= 0.00102914 Iteration 2 RMS(Cart)= 0.00129282 RMS(Int)= 0.00038462 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00038461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08287 0.00010 0.00000 -0.00035 -0.00035 2.08252 R2 2.64021 0.00460 0.00000 0.01490 0.01540 2.65562 R3 2.59409 0.00246 0.00000 0.01081 0.01110 2.60519 R4 2.08174 0.00003 0.00000 -0.00018 -0.00018 2.08157 R5 2.61198 0.00165 0.00000 0.00489 0.00513 2.61711 R6 2.07137 0.00188 0.00000 -0.00163 -0.00150 2.06987 R7 2.07344 0.00014 0.00000 0.00077 0.00077 2.07422 R8 4.06902 0.01112 0.00000 0.13459 0.13478 4.20379 R9 4.03271 0.01030 0.00000 0.12935 0.12890 4.16161 R10 2.08040 0.00010 0.00000 -0.00088 -0.00088 2.07952 R11 2.07938 -0.00025 0.00000 -0.00158 -0.00160 2.07778 R12 4.13964 0.01069 0.00000 0.14093 0.14107 4.28071 R13 4.11655 0.00954 0.00000 0.12877 0.12882 4.24536 R14 2.07685 0.00021 0.00000 0.00043 0.00043 2.07728 R15 2.06286 0.00124 0.00000 -0.00137 -0.00167 2.06119 R16 2.60878 -0.00134 0.00000 -0.00649 -0.00699 2.60179 R17 2.06847 0.00206 0.00000 0.00346 0.00312 2.07159 R18 2.08524 0.00000 0.00000 -0.00232 -0.00232 2.08292 A1 2.06634 -0.00069 0.00000 -0.00594 -0.00603 2.06031 A2 2.08923 -0.00051 0.00000 -0.00392 -0.00394 2.08529 A3 2.11947 0.00112 0.00000 0.00763 0.00760 2.12707 A4 2.06752 -0.00017 0.00000 -0.00538 -0.00535 2.06217 A5 2.11894 -0.00004 0.00000 0.00364 0.00358 2.12252 A6 2.08610 0.00013 0.00000 -0.00053 -0.00061 2.08549 A7 2.13036 0.00065 0.00000 0.00102 0.00049 2.13085 A8 2.10974 -0.00033 0.00000 -0.00625 -0.00632 2.10343 A9 1.64568 -0.00186 0.00000 -0.02215 -0.02238 1.62330 A10 2.01249 -0.00032 0.00000 -0.00360 -0.00372 2.00877 A11 1.76841 0.00197 0.00000 0.07451 0.07478 1.84319 A12 1.52601 -0.00011 0.00000 -0.01897 -0.01905 1.50696 A13 2.08201 0.00058 0.00000 0.00157 0.00188 2.08389 A14 2.11469 0.00004 0.00000 0.00027 0.00013 2.11482 A15 1.60914 -0.00145 0.00000 -0.03223 -0.03231 1.57682 A16 1.99734 -0.00020 0.00000 -0.00160 -0.00172 1.99562 A17 1.50807 0.00083 0.00000 0.01031 0.01015 1.51821 A18 1.98451 -0.00008 0.00000 0.02357 0.02374 2.00825 A19 2.01091 0.00042 0.00000 0.01008 0.00990 2.02081 A20 2.09238 0.00025 0.00000 0.00722 0.00723 2.09962 A21 2.15636 -0.00096 0.00000 -0.02810 -0.02914 2.12723 A22 1.33302 -0.00241 0.00000 -0.07637 -0.07720 1.25583 A23 2.12767 -0.00149 0.00000 -0.03770 -0.03838 2.08929 A24 2.06923 0.00045 0.00000 0.01105 0.01164 2.08087 A25 1.99967 0.00080 0.00000 0.02524 0.02552 2.02519 A26 1.13578 -0.00001 0.00000 -0.02827 -0.02863 1.10715 D1 -0.01615 -0.00022 0.00000 -0.00012 0.00010 -0.01605 D2 -3.00089 0.00044 0.00000 0.01660 0.01678 -2.98411 D3 2.98812 -0.00094 0.00000 -0.01918 -0.01884 2.96928 D4 0.00338 -0.00028 0.00000 -0.00247 -0.00216 0.00122 D5 -2.83847 0.00042 0.00000 0.04268 0.04293 -2.79554 D6 0.02750 0.00039 0.00000 0.00313 0.00316 0.03067 D7 1.59085 -0.00088 0.00000 -0.03268 -0.03257 1.55828 D8 0.44221 0.00116 0.00000 0.06212 0.06228 0.50449 D9 -2.97499 0.00113 0.00000 0.02258 0.02251 -2.95249 D10 -1.41165 -0.00014 0.00000 -0.01324 -0.01323 -1.42488 D11 3.03087 -0.00132 0.00000 -0.03015 -0.03010 3.00077 D12 -0.57621 -0.00035 0.00000 -0.02996 -0.02982 -0.60604 D13 1.51051 -0.00147 0.00000 -0.02394 -0.02358 1.48694 D14 0.04777 -0.00062 0.00000 -0.01284 -0.01280 0.03498 D15 2.72387 0.00035 0.00000 -0.01265 -0.01252 2.71135 D16 -1.47259 -0.00077 0.00000 -0.00664 -0.00627 -1.47886 D17 1.87116 0.00050 0.00000 0.01344 0.01270 1.88386 D18 -0.29148 -0.00008 0.00000 0.00207 0.00168 -0.28980 D19 -2.30391 0.00018 0.00000 0.00619 0.00614 -2.29778 D20 -2.02210 0.00096 0.00000 0.00099 0.00166 -2.02044 D21 2.18032 0.00030 0.00000 -0.00231 -0.00189 2.17843 D22 0.17038 0.00015 0.00000 -0.00847 -0.00837 0.16201 D23 1.55627 -0.00106 0.00000 -0.01025 -0.00964 1.54663 D24 -1.81768 -0.00241 0.00000 -0.06129 -0.06000 -1.87768 D25 2.77238 -0.00041 0.00000 -0.00780 -0.00729 2.76510 D26 0.08961 -0.00005 0.00000 -0.01117 -0.01108 0.07852 D27 -0.12656 0.00099 0.00000 0.04544 0.04526 -0.08130 D28 -2.80934 0.00135 0.00000 0.04206 0.04146 -2.76787 D29 1.93562 0.00191 0.00000 0.03223 0.03116 1.96678 D30 -1.64797 0.00150 0.00000 0.03285 0.03215 -1.61582 Item Value Threshold Converged? Maximum Force 0.011117 0.000450 NO RMS Force 0.002667 0.000300 NO Maximum Displacement 0.135326 0.001800 NO RMS Displacement 0.037543 0.001200 NO Predicted change in Energy=-6.027064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.443214 2.769721 -1.717414 2 1 0 4.462646 3.765022 -2.190124 3 6 0 3.612138 1.786632 -2.281056 4 1 0 3.006517 2.059457 -3.159766 5 6 0 5.078246 2.580335 -0.508521 6 1 0 5.366334 1.585470 -0.152153 7 1 0 5.575817 3.418008 -0.003037 8 6 0 3.387762 0.575582 -1.647805 9 1 0 2.629758 -0.112643 -2.051208 10 1 0 4.177393 0.085900 -1.059906 11 6 0 3.417809 2.058392 0.758570 12 1 0 4.065489 1.737731 1.586840 13 1 0 3.269352 3.134620 0.661648 14 6 0 2.596068 1.151288 0.128093 15 1 0 1.720928 1.506355 -0.428502 16 1 0 2.539785 0.119263 0.511083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102025 0.000000 3 C 1.405291 2.155379 0.000000 4 H 2.156143 2.443250 1.101518 0.000000 5 C 1.378606 2.147147 2.433376 3.404773 0.000000 6 H 2.169018 3.117760 2.765845 3.852160 1.095330 7 H 2.154566 2.478491 3.421519 4.290909 1.097628 8 C 2.435789 3.409108 1.384917 2.152501 2.859150 9 H 3.421705 4.291278 2.150615 2.467563 3.953114 10 H 2.775945 3.859366 2.168689 3.110513 2.708831 11 C 2.772714 3.563576 3.057932 3.939863 2.152904 12 H 3.482208 4.305009 3.894681 4.873930 2.475115 13 H 2.677879 3.154990 3.254855 3.978475 2.224551 14 C 3.071997 3.961042 2.690736 3.435587 2.934052 15 H 3.266225 3.965086 2.662177 3.068951 3.525822 16 H 3.951476 4.928029 3.424339 4.178196 3.679708 6 7 8 9 10 6 H 0.000000 7 H 1.850491 0.000000 8 C 2.677983 3.946167 0.000000 9 H 3.738829 5.033862 1.100435 0.000000 10 H 2.118090 3.765038 1.099514 1.848587 0.000000 11 C 2.202231 2.661879 2.826707 3.637207 2.788287 12 H 2.177034 2.762631 3.503260 4.326732 3.121912 13 H 2.731203 2.417001 3.449097 4.279414 3.617040 14 C 2.818053 3.746214 2.027814 2.519526 2.246548 15 H 3.656721 4.323841 2.265253 2.465827 2.906988 16 H 3.252541 4.512596 2.363914 2.574338 2.269555 11 12 13 14 15 11 C 0.000000 12 H 1.099247 0.000000 13 H 1.090733 1.855023 0.000000 14 C 1.376807 2.151989 2.161388 0.000000 15 H 2.143196 3.100339 2.497457 1.096239 0.000000 16 H 2.142987 2.470721 3.106012 1.102236 1.864770 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 -1.438430 -0.318256 -0.249447 2 1 0 -2.224063 -0.606127 -0.966642 3 6 0 -1.019782 1.023103 -0.231130 4 1 0 -1.484305 1.722333 -0.944317 5 6 0 -0.777131 -1.296989 0.461412 6 1 0 -0.235589 -1.077758 1.387920 7 1 0 -1.007596 -2.357435 0.296706 8 6 0 0.081983 1.429720 0.502880 9 1 0 0.458316 2.457391 0.387890 10 1 0 0.326919 0.962715 1.467681 11 6 0 1.239295 -1.037787 -0.246993 12 1 0 1.664892 -1.695465 0.524155 13 1 0 0.786254 -1.540776 -1.102245 14 6 0 1.570946 0.298047 -0.280915 15 1 0 1.450110 0.864342 -1.211748 16 1 0 2.323783 0.683746 0.425765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4369727 3.8759826 2.4245054 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 142.4727403470 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) = 0.116783709820 A.U. after 14 cycles Convg = 0.5798D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003018763 -0.005151707 -0.000411918 2 1 -0.000188233 -0.000068375 -0.000034852 3 6 0.004125121 0.003564001 0.004176821 4 1 0.000259118 0.000037394 0.000016958 5 6 0.002495988 -0.002926477 -0.006032615 6 1 0.008039066 -0.003744819 -0.003604789 7 1 -0.000480483 0.000254956 0.000193830 8 6 0.006499340 -0.000802693 -0.005597661 9 1 -0.000578022 0.000409965 0.000627432 10 1 0.004610227 -0.002294219 -0.002475176 11 6 0.000644300 0.002795269 0.002595016 12 1 -0.000235709 0.000225496 0.000375967 13 1 -0.008394502 0.005827046 0.005370956 14 6 -0.005784272 0.000198377 0.002143721 15 1 -0.006828264 0.001494134 0.002750418 16 1 -0.001164913 0.000181652 -0.000094107 ------------------------------------------------------------------- Cartesian Forces: Max 0.008394502 RMS 0.003471358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008101544 RMS 0.002171663 Search for a saddle point. Step number 13 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14548 0.00821 0.00994 0.01772 0.02070 Eigenvalues --- 0.02131 0.02561 0.03184 0.03501 0.03756 Eigenvalues --- 0.04137 0.04629 0.04952 0.06617 0.07194 Eigenvalues --- 0.08166 0.08728 0.08836 0.09278 0.09801 Eigenvalues --- 0.11040 0.11702 0.11987 0.12233 0.15265 Eigenvalues --- 0.15770 0.17968 0.19972 0.33302 0.34296 Eigenvalues --- 0.35996 0.36589 0.37075 0.38119 0.38693 Eigenvalues --- 0.39401 0.39873 0.40683 0.43621 0.73361 Eigenvalues --- 0.75796 0.82722 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 D15 1 0.34765 -0.33745 0.27887 0.27301 0.25001 A11 D8 D25 D5 D28 1 -0.24901 -0.21486 0.20600 -0.19036 -0.18016 RFO step: Lambda0=6.415122403D-06 Lambda=-1.04781291D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03991075 RMS(Int)= 0.00094482 Iteration 2 RMS(Cart)= 0.00134196 RMS(Int)= 0.00044392 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00044392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08252 -0.00005 0.00000 0.00003 0.00003 2.08256 R2 2.65562 -0.00769 0.00000 -0.02250 -0.02313 2.63249 R3 2.60519 -0.00265 0.00000 -0.00539 -0.00572 2.59947 R4 2.08157 -0.00015 0.00000 0.00080 0.00080 2.08236 R5 2.61711 -0.00235 0.00000 -0.01192 -0.01224 2.60487 R6 2.06987 0.00244 0.00000 0.00243 0.00217 2.07204 R7 2.07422 0.00007 0.00000 0.00111 0.00111 2.07533 R8 4.20379 0.00810 0.00000 0.13524 0.13502 4.33881 R9 4.16161 0.00649 0.00000 0.12521 0.12594 4.28755 R10 2.07952 -0.00009 0.00000 -0.00226 -0.00226 2.07726 R11 2.07778 0.00061 0.00000 0.00388 0.00395 2.08173 R12 4.28071 0.00726 0.00000 0.15893 0.15868 4.43939 R13 4.24536 0.00553 0.00000 0.11666 0.11648 4.36184 R14 2.07728 0.00008 0.00000 0.00022 0.00022 2.07749 R15 2.06119 0.00138 0.00000 0.00727 0.00767 2.06886 R16 2.60179 0.00442 0.00000 0.01109 0.01172 2.61350 R17 2.07159 0.00033 0.00000 0.00515 0.00560 2.07719 R18 2.08292 -0.00014 0.00000 -0.00184 -0.00184 2.08108 A1 2.06031 -0.00013 0.00000 0.00922 0.00969 2.07000 A2 2.08529 0.00012 0.00000 0.00575 0.00609 2.09138 A3 2.12707 0.00011 0.00000 -0.01473 -0.01558 2.11149 A4 2.06217 0.00019 0.00000 0.00807 0.00839 2.07056 A5 2.12252 -0.00043 0.00000 -0.01263 -0.01348 2.10904 A6 2.08549 0.00033 0.00000 0.00572 0.00621 2.09170 A7 2.13085 -0.00046 0.00000 -0.00706 -0.00746 2.12338 A8 2.10343 -0.00031 0.00000 -0.00275 -0.00311 2.10031 A9 1.62330 0.00065 0.00000 -0.00272 -0.00272 1.62058 A10 2.00877 0.00038 0.00000 0.00091 0.00124 2.01002 A11 1.84319 0.00246 0.00000 0.07204 0.07159 1.91479 A12 1.50696 -0.00194 0.00000 -0.04144 -0.04140 1.46556 A13 2.08389 0.00054 0.00000 0.01173 0.01136 2.09525 A14 2.11482 -0.00091 0.00000 0.00139 0.00110 2.11592 A15 1.57682 0.00119 0.00000 -0.01575 -0.01607 1.56075 A16 1.99562 0.00047 0.00000 0.00574 0.00539 2.00101 A17 1.51821 -0.00173 0.00000 -0.01316 -0.01252 1.50569 A18 2.00825 0.00037 0.00000 -0.01079 -0.01096 1.99729 A19 2.02081 -0.00030 0.00000 -0.02272 -0.02315 1.99766 A20 2.09962 0.00033 0.00000 -0.00695 -0.00766 2.09196 A21 2.12723 -0.00021 0.00000 0.01427 0.01367 2.14089 A22 1.25583 -0.00337 0.00000 -0.07722 -0.07620 1.17963 A23 2.08929 0.00103 0.00000 0.02255 0.02280 2.11209 A24 2.08087 0.00064 0.00000 0.00456 0.00422 2.08509 A25 2.02519 -0.00140 0.00000 -0.01923 -0.01947 2.00573 A26 1.10715 -0.00138 0.00000 -0.01188 -0.01155 1.09561 D1 -0.01605 0.00014 0.00000 0.00997 0.00961 -0.00645 D2 -2.98411 -0.00049 0.00000 0.00162 0.00134 -2.98277 D3 2.96928 0.00087 0.00000 0.01233 0.01175 2.98103 D4 0.00122 0.00024 0.00000 0.00398 0.00348 0.00470 D5 -2.79554 0.00139 0.00000 0.02814 0.02758 -2.76796 D6 0.03067 -0.00003 0.00000 -0.00571 -0.00585 0.02482 D7 1.55828 -0.00191 0.00000 -0.05550 -0.05550 1.50278 D8 0.50449 0.00067 0.00000 0.02548 0.02512 0.52961 D9 -2.95249 -0.00074 0.00000 -0.00837 -0.00830 -2.96078 D10 -1.42488 -0.00262 0.00000 -0.05816 -0.05795 -1.48283 D11 3.00077 0.00030 0.00000 -0.01236 -0.01275 2.98802 D12 -0.60604 0.00068 0.00000 0.03567 0.03545 -0.57058 D13 1.48694 0.00164 0.00000 0.01193 0.01136 1.49829 D14 0.03498 -0.00032 0.00000 -0.02101 -0.02129 0.01368 D15 2.71135 0.00005 0.00000 0.02702 0.02691 2.73826 D16 -1.47886 0.00101 0.00000 0.00329 0.00281 -1.47605 D17 1.88386 0.00073 0.00000 0.00230 0.00271 1.88657 D18 -0.28980 0.00035 0.00000 -0.00758 -0.00836 -0.29816 D19 -2.29778 0.00034 0.00000 -0.00131 -0.00063 -2.29841 D20 -2.02044 0.00044 0.00000 0.01739 0.01739 -2.00305 D21 2.17843 -0.00008 0.00000 0.00445 0.00444 2.18287 D22 0.16201 0.00019 0.00000 0.00631 0.00618 0.16819 D23 1.54663 0.00092 0.00000 0.01989 0.01904 1.56567 D24 -1.87768 0.00027 0.00000 -0.04143 -0.04251 -1.92019 D25 2.76510 0.00020 0.00000 -0.00174 -0.00214 2.76296 D26 0.07852 -0.00011 0.00000 -0.01599 -0.01622 0.06230 D27 -0.08130 0.00099 0.00000 0.06455 0.06478 -0.01652 D28 -2.76787 0.00068 0.00000 0.05030 0.05069 -2.71718 D29 1.96678 -0.00135 0.00000 -0.00860 -0.00780 1.95898 D30 -1.61582 -0.00056 0.00000 0.01079 0.01106 -1.60476 Item Value Threshold Converged? Maximum Force 0.008102 0.000450 NO RMS Force 0.002172 0.000300 NO Maximum Displacement 0.117870 0.001800 NO RMS Displacement 0.040634 0.001200 NO Predicted change in Energy=-4.442632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.429761 2.761640 -1.714075 2 1 0 4.436839 3.770560 -2.157387 3 6 0 3.617136 1.786633 -2.288184 4 1 0 3.003859 2.058115 -3.162517 5 6 0 5.069096 2.535690 -0.517239 6 1 0 5.385444 1.530429 -0.214527 7 1 0 5.566617 3.360479 0.010278 8 6 0 3.427640 0.570041 -1.668437 9 1 0 2.675307 -0.132714 -2.053737 10 1 0 4.224619 0.105399 -1.066386 11 6 0 3.412111 2.094325 0.752821 12 1 0 4.071519 1.769469 1.570283 13 1 0 3.238490 3.174515 0.712559 14 6 0 2.575340 1.180416 0.138579 15 1 0 1.681309 1.510178 -0.409339 16 1 0 2.534167 0.145959 0.514053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102041 0.000000 3 C 1.393054 2.150578 0.000000 4 H 2.150843 2.448711 1.101939 0.000000 5 C 1.375580 2.148194 2.409465 3.389805 0.000000 6 H 2.162835 3.113317 2.737262 3.826362 1.096477 7 H 2.150452 2.478576 3.400058 4.281414 1.098216 8 C 2.410277 3.391294 1.378438 2.150867 2.807741 9 H 3.401583 4.283607 2.150791 2.477311 3.900184 10 H 2.741751 3.829977 2.165265 3.114020 2.630783 11 C 2.750727 3.511288 3.063400 3.936731 2.133883 12 H 3.449602 4.246569 3.885168 4.860310 2.437212 13 H 2.734620 3.166686 3.327770 4.039507 2.296001 14 C 3.061287 3.930074 2.709615 3.442559 2.913020 15 H 3.289754 3.969627 2.711810 3.103121 3.541245 16 H 3.924236 4.888199 3.423035 4.170626 3.633214 6 7 8 9 10 6 H 0.000000 7 H 1.852686 0.000000 8 C 2.620915 3.896133 0.000000 9 H 3.673361 4.982191 1.099239 0.000000 10 H 2.025805 3.681808 1.101605 1.852547 0.000000 11 C 2.268873 2.606993 2.861149 3.657780 2.815229 12 H 2.229145 2.683328 3.513192 4.324492 3.121633 13 H 2.858657 2.438843 3.533866 4.348257 3.681925 14 C 2.853748 3.703630 2.089085 2.557450 2.308187 15 H 3.709310 4.323807 2.349225 2.528076 2.978849 16 H 3.252286 4.447773 2.396122 2.586721 2.314533 11 12 13 14 15 11 C 0.000000 12 H 1.099362 0.000000 13 H 1.094795 1.844935 0.000000 14 C 1.383007 2.152978 2.178452 0.000000 15 H 2.165068 3.114361 2.540371 1.099204 0.000000 16 H 2.150332 2.472824 3.115707 1.101262 1.855024 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 -1.338092 -0.564561 -0.277109 2 1 0 -2.016811 -1.012025 -1.021161 3 6 0 -1.187650 0.820232 -0.259375 4 1 0 -1.747377 1.421663 -0.993716 5 6 0 -0.528360 -1.374559 0.484769 6 1 0 -0.110387 -1.035552 1.440088 7 1 0 -0.537822 -2.463038 0.339166 8 6 0 -0.218387 1.415810 0.519025 9 1 0 -0.013607 2.490899 0.416194 10 1 0 0.086993 0.980144 1.483635 11 6 0 1.400635 -0.818293 -0.238423 12 1 0 1.907728 -1.380722 0.558525 13 1 0 1.122363 -1.418860 -1.110466 14 6 0 1.509285 0.559654 -0.284980 15 1 0 1.331838 1.110511 -1.219494 16 1 0 2.152507 1.077282 0.443790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4525976 3.8462961 2.4487328 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 142.4586073568 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) = 0.113412011522 A.U. after 15 cycles Convg = 0.3072D-08 -V/T = 1.0053 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 0.003532230 0.006428008 0.000098388 2 1 -0.000190593 0.000172272 0.000144650 3 6 -0.004337283 -0.002906924 -0.004851276 4 1 -0.000068102 -0.000075182 0.000050714 5 6 0.005115385 0.000766256 0.001681405 6 1 0.005695938 -0.002398750 -0.001383806 7 1 0.000284030 0.000022482 0.000161384 8 6 0.001245963 -0.006518669 -0.001903119 9 1 -0.000314032 0.000106870 0.000280733 10 1 0.001079056 -0.001588515 -0.001956212 11 6 -0.004322522 -0.002169909 -0.000445165 12 1 0.000119369 -0.000794917 0.000603014 13 1 -0.006339756 0.002071351 0.001365634 14 6 -0.000656258 0.005170621 0.004755077 15 1 -0.001244564 0.001709701 0.001965465 16 1 0.000401138 0.000005303 -0.000566885 ------------------------------------------------------------------- Cartesian Forces: Max 0.006518669 RMS 0.002736395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009386173 RMS 0.001933404 Search for a saddle point. Step number 14 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14561 0.00838 0.01027 0.01781 0.02080 Eigenvalues --- 0.02129 0.02459 0.03277 0.03500 0.03749 Eigenvalues --- 0.04146 0.04714 0.04947 0.07192 0.07204 Eigenvalues --- 0.08205 0.08706 0.09039 0.09413 0.10117 Eigenvalues --- 0.10996 0.11653 0.12021 0.12240 0.15243 Eigenvalues --- 0.15768 0.17890 0.19993 0.33031 0.34150 Eigenvalues --- 0.36449 0.36547 0.36840 0.38121 0.38730 Eigenvalues --- 0.39372 0.39725 0.40620 0.44348 0.73805 Eigenvalues --- 0.75819 0.82772 Eigenvectors required to have negative eigenvalues: A26 A18 D12 D15 A22 1 0.33927 -0.33557 0.28813 0.25738 0.24554 A11 D25 D8 D5 R12 1 -0.22403 0.20800 -0.20309 -0.17841 0.17781 RFO step: Lambda0=2.058686755D-04 Lambda=-5.28601651D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.04328471 RMS(Int)= 0.00170207 Iteration 2 RMS(Cart)= 0.00176348 RMS(Int)= 0.00065938 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00065937 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08256 0.00010 0.00000 -0.00067 -0.00067 2.08189 R2 2.63249 0.00939 0.00000 0.02065 0.02137 2.65386 R3 2.59947 0.00431 0.00000 0.01687 0.01720 2.61667 R4 2.08236 -0.00002 0.00000 -0.00034 -0.00034 2.08202 R5 2.60487 0.00357 0.00000 0.01056 0.01099 2.61586 R6 2.07204 0.00157 0.00000 0.00122 0.00167 2.07371 R7 2.07533 0.00022 0.00000 0.00099 0.00099 2.07632 R8 4.33881 0.00426 0.00000 0.12472 0.12522 4.46404 R9 4.28755 0.00522 0.00000 0.13143 0.13042 4.41797 R10 2.07726 0.00005 0.00000 -0.00094 -0.00094 2.07632 R11 2.08173 -0.00116 0.00000 -0.00226 -0.00241 2.07932 R12 4.43939 0.00274 0.00000 0.13242 0.13245 4.57184 R13 4.36184 0.00360 0.00000 0.11664 0.11699 4.47883 R14 2.07749 0.00075 0.00000 0.00068 0.00068 2.07817 R15 2.06886 0.00212 0.00000 0.00318 0.00254 2.07140 R16 2.61350 -0.00333 0.00000 -0.00792 -0.00865 2.60485 R17 2.07719 0.00056 0.00000 -0.00245 -0.00281 2.07439 R18 2.08108 -0.00021 0.00000 -0.00215 -0.00215 2.07893 A1 2.07000 -0.00075 0.00000 -0.00797 -0.00810 2.06190 A2 2.09138 -0.00071 0.00000 -0.00640 -0.00634 2.08504 A3 2.11149 0.00132 0.00000 0.01039 0.01012 2.12161 A4 2.07056 -0.00059 0.00000 -0.00821 -0.00812 2.06244 A5 2.10904 0.00099 0.00000 0.01093 0.01086 2.11990 A6 2.09170 -0.00055 0.00000 -0.00512 -0.00525 2.08645 A7 2.12338 0.00093 0.00000 -0.00086 -0.00201 2.12138 A8 2.10031 -0.00017 0.00000 -0.01009 -0.01010 2.09021 A9 1.62058 -0.00232 0.00000 -0.02986 -0.03020 1.59037 A10 2.01002 -0.00060 0.00000 -0.00732 -0.00802 2.00200 A11 1.91479 0.00015 0.00000 0.09141 0.09201 2.00679 A12 1.46556 0.00177 0.00000 -0.00819 -0.00828 1.45727 A13 2.09525 0.00028 0.00000 0.00058 0.00087 2.09613 A14 2.11592 0.00064 0.00000 0.00287 0.00266 2.11858 A15 1.56075 -0.00189 0.00000 -0.03305 -0.03320 1.52755 A16 2.00101 -0.00041 0.00000 0.00150 0.00143 2.00244 A17 1.50569 0.00164 0.00000 0.00555 0.00528 1.51097 A18 1.99729 -0.00088 0.00000 0.01679 0.01699 2.01428 A19 1.99766 0.00164 0.00000 0.01952 0.01838 2.01605 A20 2.09196 0.00002 0.00000 0.00665 0.00601 2.09797 A21 2.14089 -0.00216 0.00000 -0.05258 -0.05417 2.08672 A22 1.17963 0.00048 0.00000 -0.08674 -0.08838 1.09125 A23 2.11209 -0.00125 0.00000 -0.03768 -0.03857 2.07352 A24 2.08509 0.00029 0.00000 0.01483 0.01563 2.10072 A25 2.00573 0.00077 0.00000 0.02103 0.02132 2.02705 A26 1.09561 0.00174 0.00000 -0.02573 -0.02596 1.06964 D1 -0.00645 -0.00006 0.00000 0.01443 0.01488 0.00844 D2 -2.98277 0.00105 0.00000 0.03150 0.03198 -2.95079 D3 2.98103 -0.00124 0.00000 -0.01575 -0.01507 2.96596 D4 0.00470 -0.00013 0.00000 0.00133 0.00203 0.00673 D5 -2.76796 -0.00033 0.00000 0.05182 0.05230 -2.71566 D6 0.02482 0.00011 0.00000 -0.01193 -0.01176 0.01307 D7 1.50278 0.00081 0.00000 -0.03879 -0.03852 1.46426 D8 0.52961 0.00087 0.00000 0.08247 0.08277 0.61238 D9 -2.96078 0.00131 0.00000 0.01872 0.01871 -2.94207 D10 -1.48283 0.00201 0.00000 -0.00813 -0.00805 -1.49088 D11 2.98802 -0.00174 0.00000 -0.04549 -0.04541 2.94261 D12 -0.57058 -0.00037 0.00000 -0.03130 -0.03091 -0.60150 D13 1.49829 -0.00252 0.00000 -0.03267 -0.03208 1.46621 D14 0.01368 -0.00061 0.00000 -0.02795 -0.02784 -0.01416 D15 2.73826 0.00075 0.00000 -0.01375 -0.01334 2.72492 D16 -1.47605 -0.00140 0.00000 -0.01512 -0.01451 -1.49056 D17 1.88657 -0.00008 0.00000 0.01810 0.01689 1.90347 D18 -0.29816 -0.00006 0.00000 0.00454 0.00421 -0.29395 D19 -2.29841 -0.00004 0.00000 0.01077 0.01014 -2.28826 D20 -2.00305 0.00097 0.00000 0.01112 0.01191 -1.99114 D21 2.18287 0.00062 0.00000 0.00813 0.00847 2.19134 D22 0.16819 0.00042 0.00000 0.00143 0.00170 0.16989 D23 1.56567 -0.00050 0.00000 0.00347 0.00431 1.56998 D24 -1.92019 -0.00202 0.00000 -0.07727 -0.07526 -1.99545 D25 2.76296 -0.00074 0.00000 -0.02332 -0.02253 2.74043 D26 0.06230 -0.00044 0.00000 -0.02397 -0.02363 0.03867 D27 -0.01652 0.00059 0.00000 0.06007 0.05927 0.04275 D28 -2.71718 0.00089 0.00000 0.05942 0.05817 -2.65901 D29 1.95898 0.00191 0.00000 0.02700 0.02533 1.98431 D30 -1.60476 0.00154 0.00000 0.02700 0.02584 -1.57892 Item Value Threshold Converged? Maximum Force 0.009386 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.165393 0.001800 NO RMS Displacement 0.044001 0.001200 NO Predicted change in Energy=-2.570059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.433208 2.746716 -1.694238 2 1 0 4.408297 3.764986 -2.114022 3 6 0 3.622886 1.765483 -2.288196 4 1 0 3.004273 2.055204 -3.152634 5 6 0 5.078120 2.522201 -0.489653 6 1 0 5.472966 1.533009 -0.225459 7 1 0 5.547688 3.361146 0.042241 8 6 0 3.426622 0.532133 -1.691133 9 1 0 2.649605 -0.146058 -2.069990 10 1 0 4.224696 0.041272 -1.114198 11 6 0 3.421267 2.120194 0.729245 12 1 0 4.093809 1.809798 1.542096 13 1 0 3.157071 3.183929 0.715334 14 6 0 2.580342 1.202831 0.136494 15 1 0 1.678991 1.564802 -0.374906 16 1 0 2.549414 0.163486 0.495764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101686 0.000000 3 C 1.404360 2.155277 0.000000 4 H 2.155682 2.444045 1.101759 0.000000 5 C 1.384682 2.152151 2.434151 3.407404 0.000000 6 H 2.170597 3.111577 2.780598 3.864647 1.097362 7 H 2.152893 2.471997 3.417886 4.287386 1.098742 8 C 2.432613 3.404976 1.384253 2.152698 2.851557 9 H 3.419148 4.288497 2.156126 2.478601 3.938878 10 H 2.774771 3.859975 2.171025 3.114575 2.696924 11 C 2.699967 3.429830 3.044901 3.904753 2.095825 12 H 3.386275 4.157988 3.859388 4.825744 2.367359 13 H 2.761470 3.147769 3.354127 4.032189 2.362267 14 C 3.027915 3.869222 2.698629 3.424124 2.893388 15 H 3.274641 3.913368 2.734901 3.116511 3.533251 16 H 3.875289 4.820501 3.386616 4.134767 3.595684 6 7 8 9 10 6 H 0.000000 7 H 1.849143 0.000000 8 C 2.708779 3.937871 0.000000 9 H 3.767351 5.016063 1.098740 0.000000 10 H 2.138532 3.756225 1.100328 1.851902 0.000000 11 C 2.337887 2.556091 2.894857 3.683351 2.892352 12 H 2.258968 2.601924 3.539963 4.354108 3.193856 13 H 2.995663 2.489881 3.591067 4.370854 3.789895 14 C 2.933820 3.670470 2.122793 2.587058 2.370095 15 H 3.797051 4.285754 2.419313 2.596621 3.057501 16 H 3.308008 4.406854 2.384935 2.586300 2.326690 11 12 13 14 15 11 C 0.000000 12 H 1.099720 0.000000 13 H 1.096140 1.857215 0.000000 14 C 1.378428 2.152837 2.142993 0.000000 15 H 2.136150 3.092938 2.448452 1.097719 0.000000 16 H 2.154843 2.488033 3.088775 1.100122 1.865311 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 1.193231 0.790290 -0.286967 2 1 0 1.737764 1.347741 -1.065713 3 6 0 1.305435 -0.609517 -0.273594 4 1 0 1.939384 -1.087807 -1.037282 5 6 0 0.264216 1.450408 0.499493 6 1 0 -0.004556 1.085682 1.498962 7 1 0 0.069303 2.518788 0.332735 8 6 0 0.486101 -1.392419 0.521335 9 1 0 0.459805 -2.481821 0.380827 10 1 0 0.147231 -1.047429 1.509703 11 6 0 -1.497748 0.578512 -0.226978 12 1 0 -2.068791 1.057112 0.581872 13 1 0 -1.403543 1.164069 -1.148808 14 6 0 -1.386844 -0.794457 -0.279143 15 1 0 -1.164944 -1.270914 -1.242853 16 1 0 -1.897997 -1.422331 0.465682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3480920 3.8955892 2.4566407 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 142.2570527233 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) = 0.112074744534 A.U. after 17 cycles Convg = 0.3882D-08 -V/T = 1.0052 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 -0.003748411 -0.006593020 -0.001953036 2 1 0.000157414 -0.000210955 -0.000233350 3 6 0.004743430 0.003448318 0.004950193 4 1 0.000217113 0.000014622 0.000077276 5 6 -0.002664139 0.000514586 -0.004022591 6 1 0.001666409 -0.002370064 -0.000903906 7 1 0.000489150 0.000311984 -0.000087735 8 6 0.000825499 0.004357320 0.000489716 9 1 0.000020744 0.000287633 -0.000125124 10 1 0.000439067 0.000233243 -0.000145398 11 6 0.004325681 0.002841856 0.003393515 12 1 -0.000718264 -0.000221683 0.001653240 13 1 -0.000979162 0.003130820 0.001082342 14 6 -0.002232399 -0.004440736 -0.002926732 15 1 -0.002182895 -0.001492308 -0.000886634 16 1 -0.000359236 0.000188385 -0.000361775 ------------------------------------------------------------------- Cartesian Forces: Max 0.006593020 RMS 0.002365799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009342139 RMS 0.001732013 Search for a saddle point. Step number 15 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14693 0.00887 0.01314 0.01779 0.02079 Eigenvalues --- 0.02238 0.02535 0.03284 0.03506 0.03739 Eigenvalues --- 0.04127 0.04750 0.04935 0.07169 0.07449 Eigenvalues --- 0.08122 0.08695 0.09033 0.09429 0.10525 Eigenvalues --- 0.10918 0.11512 0.12045 0.12184 0.15135 Eigenvalues --- 0.15723 0.17810 0.19945 0.32592 0.33920 Eigenvalues --- 0.36289 0.36574 0.36833 0.38118 0.38736 Eigenvalues --- 0.39293 0.39565 0.40611 0.45340 0.74261 Eigenvalues --- 0.75841 0.82785 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 D15 1 0.34410 -0.33523 0.29218 0.26495 0.25879 A11 D8 D25 D5 D28 1 -0.24332 -0.21636 0.20811 -0.18512 -0.17604 RFO step: Lambda0=5.061378547D-05 Lambda=-9.29896862D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02187847 RMS(Int)= 0.00025780 Iteration 2 RMS(Cart)= 0.00034084 RMS(Int)= 0.00008190 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08189 -0.00011 0.00000 0.00057 0.00057 2.08246 R2 2.65386 -0.00934 0.00000 -0.01872 -0.01884 2.63501 R3 2.61667 -0.00257 0.00000 -0.00690 -0.00697 2.60970 R4 2.08202 -0.00018 0.00000 0.00032 0.00032 2.08235 R5 2.61586 -0.00310 0.00000 -0.00973 -0.00979 2.60607 R6 2.07371 0.00203 0.00000 0.00731 0.00727 2.08098 R7 2.07632 0.00040 0.00000 0.00043 0.00043 2.07675 R8 4.46404 0.00199 0.00000 0.05534 0.05536 4.51939 R9 4.41797 0.00110 0.00000 0.04798 0.04807 4.46603 R10 2.07632 -0.00015 0.00000 -0.00058 -0.00058 2.07574 R11 2.07932 0.00043 0.00000 -0.00006 -0.00006 2.07926 R12 4.57184 -0.00009 0.00000 0.03487 0.03480 4.60663 R13 4.47883 -0.00065 0.00000 0.04099 0.04098 4.51981 R14 2.07817 0.00085 0.00000 0.00194 0.00194 2.08011 R15 2.07140 0.00167 0.00000 0.00766 0.00771 2.07911 R16 2.60485 0.00625 0.00000 0.01009 0.01021 2.61506 R17 2.07439 0.00075 0.00000 0.00810 0.00821 2.08260 R18 2.07893 -0.00029 0.00000 -0.00132 -0.00132 2.07761 A1 2.06190 0.00027 0.00000 0.00483 0.00488 2.06678 A2 2.08504 0.00043 0.00000 0.00350 0.00353 2.08857 A3 2.12161 -0.00055 0.00000 -0.00699 -0.00711 2.11450 A4 2.06244 0.00014 0.00000 0.00673 0.00674 2.06918 A5 2.11990 -0.00016 0.00000 -0.00900 -0.00912 2.11078 A6 2.08645 0.00017 0.00000 0.00428 0.00432 2.09077 A7 2.12138 -0.00121 0.00000 -0.00495 -0.00496 2.11642 A8 2.09021 0.00016 0.00000 0.00105 0.00101 2.09122 A9 1.59037 0.00235 0.00000 0.00882 0.00883 1.59920 A10 2.00200 0.00053 0.00000 -0.00047 -0.00048 2.00152 A11 2.00679 0.00023 0.00000 0.00760 0.00754 2.01433 A12 1.45727 -0.00133 0.00000 -0.00556 -0.00553 1.45174 A13 2.09613 -0.00018 0.00000 0.00286 0.00282 2.09895 A14 2.11858 -0.00074 0.00000 -0.00508 -0.00502 2.11356 A15 1.52755 0.00224 0.00000 0.00469 0.00453 1.53208 A16 2.00244 0.00045 0.00000 0.00499 0.00496 2.00741 A17 1.51097 -0.00193 0.00000 -0.01134 -0.01118 1.49979 A18 2.01428 0.00074 0.00000 -0.00022 -0.00024 2.01404 A19 2.01605 -0.00061 0.00000 -0.02378 -0.02383 1.99222 A20 2.09797 -0.00020 0.00000 -0.00992 -0.01005 2.08792 A21 2.08672 0.00100 0.00000 0.02440 0.02441 2.11113 A22 1.09125 -0.00077 0.00000 -0.01212 -0.01200 1.07925 A23 2.07352 0.00162 0.00000 0.02040 0.02048 2.09400 A24 2.10072 0.00014 0.00000 -0.00170 -0.00188 2.09883 A25 2.02705 -0.00144 0.00000 -0.00968 -0.00988 2.01717 A26 1.06964 -0.00099 0.00000 0.00532 0.00536 1.07500 D1 0.00844 0.00000 0.00000 -0.00136 -0.00141 0.00703 D2 -2.95079 -0.00098 0.00000 -0.01444 -0.01445 -2.96524 D3 2.96596 0.00099 0.00000 0.00743 0.00732 2.97328 D4 0.00673 0.00001 0.00000 -0.00565 -0.00571 0.00101 D5 -2.71566 0.00079 0.00000 0.00349 0.00341 -2.71225 D6 0.01307 -0.00054 0.00000 -0.00898 -0.00900 0.00407 D7 1.46426 -0.00073 0.00000 -0.01038 -0.01036 1.45390 D8 0.61238 -0.00020 0.00000 -0.00553 -0.00555 0.60684 D9 -2.94207 -0.00153 0.00000 -0.01800 -0.01796 -2.96003 D10 -1.49088 -0.00172 0.00000 -0.01940 -0.01932 -1.51020 D11 2.94261 0.00138 0.00000 0.00679 0.00669 2.94930 D12 -0.60150 0.00010 0.00000 0.01602 0.01597 -0.58552 D13 1.46621 0.00229 0.00000 0.01747 0.01729 1.48349 D14 -0.01416 0.00040 0.00000 -0.00669 -0.00673 -0.02089 D15 2.72492 -0.00089 0.00000 0.00254 0.00255 2.72747 D16 -1.49056 0.00131 0.00000 0.00399 0.00387 -1.48670 D17 1.90347 0.00021 0.00000 -0.00429 -0.00419 1.89927 D18 -0.29395 0.00015 0.00000 -0.00649 -0.00650 -0.30045 D19 -2.28826 0.00015 0.00000 -0.00406 -0.00403 -2.29229 D20 -1.99114 -0.00043 0.00000 0.01074 0.01068 -1.98045 D21 2.19134 -0.00020 0.00000 0.00734 0.00733 2.19867 D22 0.16989 0.00014 0.00000 0.00744 0.00736 0.17726 D23 1.56998 0.00234 0.00000 0.03140 0.03121 1.60119 D24 -1.99545 0.00274 0.00000 0.00585 0.00564 -1.98981 D25 2.74043 -0.00006 0.00000 -0.02097 -0.02104 2.71939 D26 0.03867 -0.00050 0.00000 -0.04155 -0.04163 -0.00295 D27 0.04275 -0.00040 0.00000 0.00860 0.00861 0.05135 D28 -2.65901 -0.00084 0.00000 -0.01198 -0.01198 -2.67099 D29 1.98431 -0.00186 0.00000 -0.00405 -0.00395 1.98036 D30 -1.57892 -0.00109 0.00000 0.01725 0.01724 -1.56167 Item Value Threshold Converged? Maximum Force 0.009342 0.000450 NO RMS Force 0.001732 0.000300 NO Maximum Displacement 0.058651 0.001800 NO RMS Displacement 0.022089 0.001200 NO Predicted change in Energy=-4.484521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.428131 2.743310 -1.700494 2 1 0 4.410413 3.763626 -2.116455 3 6 0 3.621773 1.771514 -2.291862 4 1 0 3.001692 2.056698 -3.156974 5 6 0 5.072967 2.504520 -0.502870 6 1 0 5.460666 1.504819 -0.251972 7 1 0 5.560790 3.332817 0.029748 8 6 0 3.442715 0.540499 -1.696556 9 1 0 2.671818 -0.147628 -2.069053 10 1 0 4.249668 0.066137 -1.118230 11 6 0 3.410555 2.135078 0.740559 12 1 0 4.067134 1.822806 1.567015 13 1 0 3.158022 3.205906 0.746371 14 6 0 2.571546 1.209027 0.146014 15 1 0 1.659448 1.545693 -0.372906 16 1 0 2.561918 0.166311 0.494410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101990 0.000000 3 C 1.394388 2.149705 0.000000 4 H 2.151162 2.445562 1.101930 0.000000 5 C 1.380992 2.151274 2.417387 3.396321 0.000000 6 H 2.167534 3.111517 2.759312 3.845798 1.101210 7 H 2.150389 2.472883 3.404017 4.281666 1.098967 8 C 2.413180 3.391357 1.379075 2.150856 2.817799 9 H 3.402645 4.280521 2.152943 2.480210 3.905424 10 H 2.745567 3.833238 2.163325 3.110669 2.646168 11 C 2.713696 3.437210 3.061432 3.919704 2.108606 12 H 3.413833 4.177627 3.884830 4.848293 2.400178 13 H 2.795410 3.174162 3.391667 4.072005 2.391560 14 C 3.034885 3.876361 2.713413 3.437049 2.890755 15 H 3.295812 3.940431 2.753925 3.132695 3.548007 16 H 3.865395 4.813961 3.385746 4.135163 3.573116 6 7 8 9 10 6 H 0.000000 7 H 1.852288 0.000000 8 C 2.662491 3.906842 0.000000 9 H 3.716186 4.986444 1.098433 0.000000 10 H 2.070440 3.702445 1.100297 1.854555 0.000000 11 C 2.363323 2.561903 2.912601 3.694644 2.905120 12 H 2.313387 2.621895 3.561616 4.364688 3.213992 13 H 3.031922 2.510567 3.626753 4.405587 3.811375 14 C 2.931365 3.668731 2.144978 2.599440 2.391779 15 H 3.803361 4.310037 2.437726 2.601757 3.074709 16 H 3.278937 4.385876 2.390848 2.584952 2.336481 11 12 13 14 15 11 C 0.000000 12 H 1.100745 0.000000 13 H 1.100218 1.847405 0.000000 14 C 1.383832 2.152383 2.166082 0.000000 15 H 2.157210 3.104358 2.500963 1.102064 0.000000 16 H 2.157965 2.481961 3.107726 1.099422 1.862629 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 1.163763 0.826874 -0.296430 2 1 0 1.679642 1.411490 -1.075195 3 6 0 1.328341 -0.557741 -0.287825 4 1 0 1.972893 -1.016343 -1.054955 5 6 0 0.221971 1.439364 0.506703 6 1 0 -0.015919 1.048611 1.508393 7 1 0 -0.010168 2.503792 0.362363 8 6 0 0.553011 -1.358869 0.523904 9 1 0 0.560988 -2.449724 0.395351 10 1 0 0.213466 -1.009082 1.510318 11 6 0 -1.532764 0.529859 -0.228090 12 1 0 -2.132717 0.979737 0.577705 13 1 0 -1.481896 1.137193 -1.144080 14 6 0 -1.369942 -0.843572 -0.274628 15 1 0 -1.138181 -1.338490 -1.231648 16 1 0 -1.834388 -1.482667 0.489948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3888580 3.8417139 2.4564318 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 142.1928791001 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) = 0.111843845699 A.U. after 12 cycles Convg = 0.9334D-08 -V/T = 1.0052 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 0.002530047 0.004008537 0.001030794 2 1 0.000047816 0.000079888 0.000093506 3 6 -0.002409822 -0.002402679 -0.002660486 4 1 -0.000234758 0.000097360 0.000136251 5 6 0.002135087 0.000739283 0.000294102 6 1 -0.000128363 0.000184386 0.000124710 7 1 0.000171156 0.000046222 0.000247653 8 6 -0.001312886 -0.001205691 -0.000000450 9 1 0.000046729 -0.000069213 0.000047961 10 1 -0.000689285 -0.000456137 0.000624007 11 6 -0.002829875 -0.002003254 0.001610324 12 1 0.000748897 -0.000613859 -0.000413501 13 1 -0.000938314 -0.000617724 -0.001756146 14 6 0.000939898 0.003206937 0.000109856 15 1 0.001960523 -0.001056467 0.000492608 16 1 -0.000036850 0.000062411 0.000018812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008537 RMS 0.001356754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005472779 RMS 0.000963878 Search for a saddle point. Step number 16 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15095 0.00831 0.01092 0.01777 0.02078 Eigenvalues --- 0.02206 0.02430 0.03314 0.03494 0.03746 Eigenvalues --- 0.04151 0.04737 0.04970 0.07184 0.07587 Eigenvalues --- 0.08102 0.08650 0.09052 0.09498 0.10860 Eigenvalues --- 0.11330 0.11589 0.12207 0.12367 0.15122 Eigenvalues --- 0.15750 0.17761 0.19953 0.32549 0.33928 Eigenvalues --- 0.36275 0.36586 0.37154 0.38120 0.38779 Eigenvalues --- 0.39283 0.39563 0.40594 0.46956 0.74667 Eigenvalues --- 0.76083 0.82805 Eigenvectors required to have negative eigenvalues: A26 A18 D12 D15 A22 1 0.33624 -0.32706 0.29379 0.25459 0.23874 A11 D8 R12 R8 R9 1 -0.22116 -0.20462 0.18622 0.18531 0.18466 RFO step: Lambda0=4.657014024D-05 Lambda=-2.68427092D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01114990 RMS(Int)= 0.00009423 Iteration 2 RMS(Cart)= 0.00008771 RMS(Int)= 0.00004018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08246 0.00004 0.00000 -0.00012 -0.00012 2.08234 R2 2.63501 0.00547 0.00000 0.00613 0.00611 2.64112 R3 2.60970 0.00100 0.00000 0.00160 0.00158 2.61127 R4 2.08235 0.00005 0.00000 -0.00034 -0.00034 2.08200 R5 2.60607 0.00186 0.00000 0.00453 0.00452 2.61059 R6 2.08098 -0.00051 0.00000 -0.00131 -0.00134 2.07964 R7 2.07675 0.00023 0.00000 -0.00015 -0.00015 2.07660 R8 4.51939 0.00012 0.00000 -0.01118 -0.01118 4.50821 R9 4.46603 0.00073 0.00000 -0.00820 -0.00814 4.45790 R10 2.07574 -0.00001 0.00000 0.00067 0.00067 2.07641 R11 2.07926 0.00002 0.00000 0.00035 0.00036 2.07962 R12 4.60663 -0.00089 0.00000 -0.01665 -0.01669 4.58994 R13 4.51981 0.00001 0.00000 -0.01484 -0.01486 4.50495 R14 2.08011 0.00031 0.00000 -0.00060 -0.00060 2.07951 R15 2.07911 0.00069 0.00000 -0.00099 -0.00098 2.07813 R16 2.61506 -0.00266 0.00000 -0.00229 -0.00226 2.61280 R17 2.08260 -0.00115 0.00000 -0.00440 -0.00435 2.07824 R18 2.07761 -0.00005 0.00000 0.00132 0.00132 2.07893 A1 2.06678 -0.00005 0.00000 -0.00133 -0.00132 2.06546 A2 2.08857 -0.00012 0.00000 -0.00083 -0.00084 2.08773 A3 2.11450 0.00009 0.00000 0.00198 0.00198 2.11648 A4 2.06918 -0.00041 0.00000 -0.00191 -0.00193 2.06725 A5 2.11078 0.00075 0.00000 0.00269 0.00269 2.11347 A6 2.09077 -0.00042 0.00000 -0.00153 -0.00153 2.08923 A7 2.11642 0.00046 0.00000 0.00458 0.00454 2.12096 A8 2.09122 0.00006 0.00000 0.00096 0.00095 2.09217 A9 1.59920 -0.00097 0.00000 -0.01032 -0.01027 1.58893 A10 2.00152 -0.00020 0.00000 -0.00225 -0.00224 1.99928 A11 2.01433 -0.00095 0.00000 -0.00977 -0.00980 2.00452 A12 1.45174 0.00124 0.00000 0.01325 0.01323 1.46497 A13 2.09895 -0.00004 0.00000 -0.00270 -0.00273 2.09622 A14 2.11356 0.00071 0.00000 -0.00037 -0.00040 2.11316 A15 1.53208 -0.00051 0.00000 0.00665 0.00661 1.53869 A16 2.00741 -0.00043 0.00000 -0.00109 -0.00110 2.00630 A17 1.49979 0.00062 0.00000 -0.00562 -0.00557 1.49422 A18 2.01404 -0.00075 0.00000 0.00886 0.00884 2.02288 A19 1.99222 0.00126 0.00000 0.01650 0.01646 2.00868 A20 2.08792 0.00010 0.00000 0.00347 0.00339 2.09131 A21 2.11113 -0.00126 0.00000 -0.01109 -0.01116 2.09997 A22 1.07925 0.00165 0.00000 0.01273 0.01278 1.09203 A23 2.09400 -0.00008 0.00000 -0.00185 -0.00186 2.09214 A24 2.09883 -0.00008 0.00000 -0.00162 -0.00172 2.09712 A25 2.01717 0.00004 0.00000 -0.00382 -0.00391 2.01326 A26 1.07500 0.00091 0.00000 -0.00979 -0.00978 1.06522 D1 0.00703 0.00015 0.00000 -0.00462 -0.00466 0.00236 D2 -2.96524 0.00078 0.00000 0.00065 0.00060 -2.96464 D3 2.97328 -0.00042 0.00000 -0.00588 -0.00592 2.96736 D4 0.00101 0.00020 0.00000 -0.00061 -0.00066 0.00036 D5 -2.71225 -0.00055 0.00000 -0.00309 -0.00314 -2.71539 D6 0.00407 0.00027 0.00000 0.00534 0.00532 0.00939 D7 1.45390 0.00115 0.00000 0.01466 0.01464 1.46854 D8 0.60684 0.00002 0.00000 -0.00178 -0.00182 0.60502 D9 -2.96003 0.00084 0.00000 0.00665 0.00664 -2.95339 D10 -1.51020 0.00172 0.00000 0.01597 0.01595 -1.49424 D11 2.94930 -0.00063 0.00000 0.00267 0.00265 2.95195 D12 -0.58552 -0.00002 0.00000 -0.00997 -0.00999 -0.59552 D13 1.48349 -0.00106 0.00000 0.00500 0.00496 1.48846 D14 -0.02089 0.00000 0.00000 0.00804 0.00801 -0.01288 D15 2.72747 0.00061 0.00000 -0.00461 -0.00463 2.72284 D16 -1.48670 -0.00043 0.00000 0.01037 0.01033 -1.47637 D17 1.89927 -0.00001 0.00000 0.00529 0.00539 1.90467 D18 -0.30045 0.00040 0.00000 0.00992 0.00985 -0.29060 D19 -2.29229 0.00012 0.00000 0.00703 0.00705 -2.28524 D20 -1.98045 0.00018 0.00000 0.00100 0.00093 -1.97952 D21 2.19867 0.00022 0.00000 0.00393 0.00391 2.20258 D22 0.17726 0.00051 0.00000 0.00659 0.00660 0.18385 D23 1.60119 -0.00073 0.00000 -0.01932 -0.01943 1.58176 D24 -1.98981 -0.00043 0.00000 0.00244 0.00236 -1.98745 D25 2.71939 0.00015 0.00000 0.00010 0.00005 2.71944 D26 -0.00295 0.00047 0.00000 0.02088 0.02085 0.01789 D27 0.05135 -0.00044 0.00000 -0.02579 -0.02578 0.02557 D28 -2.67099 -0.00012 0.00000 -0.00501 -0.00499 -2.67598 D29 1.98036 0.00062 0.00000 0.00456 0.00458 1.98494 D30 -1.56167 0.00028 0.00000 -0.01480 -0.01478 -1.57645 Item Value Threshold Converged? Maximum Force 0.005473 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.042681 0.001800 NO RMS Displacement 0.011123 0.001200 NO Predicted change in Energy=-1.114876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.434920 2.746969 -1.699804 2 1 0 4.418860 3.765151 -2.120861 3 6 0 3.621653 1.773449 -2.286486 4 1 0 2.997889 2.060409 -3.148126 5 6 0 5.082255 2.513633 -0.501490 6 1 0 5.467315 1.516356 -0.240211 7 1 0 5.568864 3.344213 0.028516 8 6 0 3.436556 0.542632 -1.687089 9 1 0 2.662289 -0.141558 -2.060900 10 1 0 4.245146 0.061393 -1.116419 11 6 0 3.408023 2.126344 0.735597 12 1 0 4.072147 1.814388 1.555697 13 1 0 3.152339 3.195839 0.723785 14 6 0 2.570351 1.201800 0.139604 15 1 0 1.655993 1.539452 -0.369720 16 1 0 2.554657 0.160664 0.494652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101926 0.000000 3 C 1.397619 2.151708 0.000000 4 H 2.152686 2.445522 1.101748 0.000000 5 C 1.381827 2.151454 2.422281 3.399217 0.000000 6 H 2.170405 3.113387 2.767635 3.853573 1.100500 7 H 2.151655 2.473766 3.408542 4.283587 1.098889 8 C 2.419916 3.396720 1.381466 2.151907 2.828218 9 H 3.408255 4.283867 2.153723 2.478577 3.916381 10 H 2.754754 3.841472 2.165396 3.111197 2.663151 11 C 2.714935 3.444827 3.050108 3.905875 2.117412 12 H 3.405818 4.176453 3.868720 4.831201 2.396097 13 H 2.778540 3.165471 3.362318 4.037914 2.385641 14 C 3.040984 3.885544 2.705167 3.424786 2.905438 15 H 3.309026 3.956471 2.755462 3.129157 3.564501 16 H 3.878144 4.827887 3.387372 4.132229 3.594095 6 7 8 9 10 6 H 0.000000 7 H 1.850294 0.000000 8 C 2.676859 3.916490 0.000000 9 H 3.732526 4.996442 1.098790 0.000000 10 H 2.092452 3.720217 1.100488 1.854365 0.000000 11 C 2.359018 2.579225 2.894541 3.676941 2.897371 12 H 2.293600 2.629221 3.540763 4.346630 3.200488 13 H 3.018123 2.518930 3.596193 4.374110 3.795436 14 C 2.938639 3.686916 2.126410 2.579783 2.383917 15 H 3.813591 4.327391 2.428893 2.588150 3.073424 16 H 3.295679 4.408822 2.384039 2.575611 2.337340 11 12 13 14 15 11 C 0.000000 12 H 1.100427 0.000000 13 H 1.099697 1.856483 0.000000 14 C 1.382636 2.153131 2.157816 0.000000 15 H 2.153085 3.101712 2.485643 1.099759 0.000000 16 H 2.156429 2.482619 3.101937 1.100123 1.858976 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 1.250271 0.700874 -0.294249 2 1 0 1.833136 1.220438 -1.071786 3 6 0 1.256603 -0.696686 -0.283058 4 1 0 1.845381 -1.224956 -1.049949 5 6 0 0.379893 1.420506 0.502002 6 1 0 0.088770 1.066266 1.502432 7 1 0 0.267130 2.503007 0.350239 8 6 0 0.391066 -1.407592 0.525588 9 1 0 0.281818 -2.493205 0.395791 10 1 0 0.095064 -1.026142 1.514503 11 6 0 -1.463868 0.681549 -0.231431 12 1 0 -2.004821 1.198990 0.575145 13 1 0 -1.330953 1.266017 -1.153420 14 6 0 -1.448542 -0.700385 -0.272736 15 1 0 -1.278692 -1.217954 -1.228112 16 1 0 -1.989376 -1.282066 0.488457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731500 3.8573912 2.4554362 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 142.1929147895 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) = 0.111730141029 A.U. after 14 cycles Convg = 0.5276D-08 -V/T = 1.0052 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 0.000549788 0.000278734 0.000506339 2 1 0.000003989 -0.000004658 0.000058706 3 6 -0.000078228 -0.000697084 -0.000104024 4 1 -0.000051714 0.000058559 0.000038788 5 6 0.000712615 0.000183146 -0.001069417 6 1 0.000069806 -0.000291049 -0.000450801 7 1 -0.000114113 0.000128157 0.000209723 8 6 -0.000664219 0.000704869 -0.000540901 9 1 0.000161495 -0.000021663 -0.000030688 10 1 -0.000440748 -0.000209733 0.000486596 11 6 -0.001073951 -0.000111724 0.001167677 12 1 0.000048286 0.000018726 0.000007427 13 1 -0.000490249 -0.000125551 -0.000225945 14 6 0.000852472 0.000473801 0.000423039 15 1 0.000435421 -0.000445854 -0.000471078 16 1 0.000079349 0.000061324 -0.000005440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167677 RMS 0.000445450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000782879 RMS 0.000271742 Search for a saddle point. Step number 17 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15048 0.00897 0.01572 0.01752 0.01828 Eigenvalues --- 0.02208 0.02262 0.03290 0.03524 0.03753 Eigenvalues --- 0.04135 0.04684 0.04961 0.07182 0.07589 Eigenvalues --- 0.08211 0.08459 0.09094 0.09482 0.11052 Eigenvalues --- 0.11320 0.11626 0.12202 0.12479 0.15063 Eigenvalues --- 0.15721 0.17659 0.19958 0.32645 0.33925 Eigenvalues --- 0.36296 0.36577 0.37269 0.38120 0.38784 Eigenvalues --- 0.39285 0.39568 0.40589 0.47737 0.74855 Eigenvalues --- 0.76246 0.82900 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 A11 1 0.31998 -0.30611 0.28757 0.27074 -0.25167 D15 D8 D28 R8 D5 1 0.24727 -0.22824 -0.20968 0.18751 -0.18728 RFO step: Lambda0=1.339555345D-05 Lambda=-4.34944156D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382435 RMS(Int)= 0.00001592 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08234 -0.00003 0.00000 -0.00001 -0.00001 2.08233 R2 2.64112 0.00056 0.00000 -0.00077 -0.00077 2.64035 R3 2.61127 -0.00048 0.00000 -0.00038 -0.00038 2.61090 R4 2.08200 0.00001 0.00000 -0.00001 -0.00001 2.08199 R5 2.61059 -0.00020 0.00000 0.00134 0.00134 2.61193 R6 2.07964 -0.00011 0.00000 -0.00050 -0.00050 2.07914 R7 2.07660 0.00015 0.00000 0.00004 0.00004 2.07664 R8 4.50821 0.00062 0.00000 0.00531 0.00531 4.51352 R9 4.45790 0.00066 0.00000 0.00491 0.00491 4.46281 R10 2.07641 -0.00009 0.00000 0.00039 0.00039 2.07680 R11 2.07962 0.00010 0.00000 0.00082 0.00083 2.08045 R12 4.58994 -0.00055 0.00000 -0.01590 -0.01590 4.57405 R13 4.50495 -0.00017 0.00000 -0.00789 -0.00789 4.49705 R14 2.07951 0.00003 0.00000 -0.00018 -0.00018 2.07932 R15 2.07813 -0.00007 0.00000 -0.00313 -0.00314 2.07499 R16 2.61280 -0.00060 0.00000 0.00048 0.00048 2.61328 R17 2.07824 0.00036 0.00000 0.00162 0.00162 2.07986 R18 2.07893 -0.00006 0.00000 0.00019 0.00019 2.07912 A1 2.06546 -0.00003 0.00000 0.00049 0.00049 2.06596 A2 2.08773 -0.00010 0.00000 -0.00003 -0.00003 2.08771 A3 2.11648 0.00011 0.00000 -0.00034 -0.00034 2.11614 A4 2.06725 -0.00015 0.00000 -0.00011 -0.00012 2.06713 A5 2.11347 0.00021 0.00000 -0.00006 -0.00006 2.11341 A6 2.08923 -0.00008 0.00000 -0.00055 -0.00056 2.08868 A7 2.12096 -0.00016 0.00000 -0.00216 -0.00216 2.11879 A8 2.09217 0.00001 0.00000 0.00252 0.00252 2.09469 A9 1.58893 0.00018 0.00000 -0.00150 -0.00150 1.58743 A10 1.99928 0.00022 0.00000 0.00191 0.00190 2.00118 A11 2.00452 -0.00031 0.00000 -0.00191 -0.00191 2.00262 A12 1.46497 -0.00004 0.00000 -0.00141 -0.00140 1.46356 A13 2.09622 0.00003 0.00000 -0.00272 -0.00274 2.09348 A14 2.11316 0.00025 0.00000 0.00090 0.00085 2.11401 A15 1.53869 0.00017 0.00000 0.00525 0.00524 1.54393 A16 2.00630 -0.00022 0.00000 -0.00291 -0.00293 2.00337 A17 1.49422 0.00018 0.00000 -0.00033 -0.00032 1.49390 A18 2.02288 -0.00052 0.00000 0.00623 0.00622 2.02911 A19 2.00868 -0.00009 0.00000 0.00049 0.00048 2.00916 A20 2.09131 0.00012 0.00000 0.00134 0.00133 2.09263 A21 2.09997 0.00008 0.00000 0.00181 0.00179 2.10176 A22 1.09203 0.00041 0.00000 0.00191 0.00191 1.09394 A23 2.09214 -0.00016 0.00000 -0.00278 -0.00280 2.08934 A24 2.09712 0.00001 0.00000 -0.00227 -0.00229 2.09483 A25 2.01326 0.00017 0.00000 0.00110 0.00108 2.01434 A26 1.06522 0.00078 0.00000 -0.00233 -0.00233 1.06289 D1 0.00236 0.00000 0.00000 -0.00388 -0.00388 -0.00152 D2 -2.96464 0.00013 0.00000 0.00092 0.00092 -2.96372 D3 2.96736 -0.00009 0.00000 -0.00303 -0.00303 2.96433 D4 0.00036 0.00003 0.00000 0.00177 0.00176 0.00212 D5 -2.71539 -0.00016 0.00000 0.00023 0.00023 -2.71516 D6 0.00939 0.00010 0.00000 0.00708 0.00708 0.01647 D7 1.46854 0.00015 0.00000 0.00447 0.00447 1.47300 D8 0.60502 -0.00008 0.00000 -0.00068 -0.00068 0.60434 D9 -2.95339 0.00019 0.00000 0.00617 0.00617 -2.94722 D10 -1.49424 0.00024 0.00000 0.00356 0.00356 -1.49068 D11 2.95195 -0.00006 0.00000 0.00381 0.00380 2.95575 D12 -0.59552 0.00007 0.00000 -0.01048 -0.01048 -0.60600 D13 1.48846 -0.00037 0.00000 0.00085 0.00085 1.48931 D14 -0.01288 0.00007 0.00000 0.00862 0.00861 -0.00427 D15 2.72284 0.00021 0.00000 -0.00567 -0.00567 2.71717 D16 -1.47637 -0.00023 0.00000 0.00566 0.00566 -1.47071 D17 1.90467 0.00028 0.00000 0.00282 0.00281 1.90748 D18 -0.29060 0.00047 0.00000 0.00687 0.00686 -0.28373 D19 -2.28524 0.00027 0.00000 0.00558 0.00558 -2.27966 D20 -1.97952 0.00018 0.00000 0.00199 0.00198 -1.97754 D21 2.20258 0.00018 0.00000 0.00527 0.00527 2.20786 D22 0.18385 0.00042 0.00000 0.00778 0.00780 0.19165 D23 1.58176 0.00030 0.00000 -0.00355 -0.00354 1.57822 D24 -1.98745 0.00060 0.00000 0.00559 0.00560 -1.98185 D25 2.71944 0.00021 0.00000 -0.00175 -0.00173 2.71771 D26 0.01789 0.00013 0.00000 0.00819 0.00819 0.02608 D27 0.02557 -0.00005 0.00000 -0.01112 -0.01112 0.01445 D28 -2.67598 -0.00013 0.00000 -0.00118 -0.00120 -2.67718 D29 1.98494 -0.00002 0.00000 0.00584 0.00583 1.99078 D30 -1.57645 0.00003 0.00000 -0.00440 -0.00441 -1.58086 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.011790 0.001800 NO RMS Displacement 0.003821 0.001200 NO Predicted change in Energy=-1.508666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.437127 2.747219 -1.700704 2 1 0 4.423803 3.764769 -2.123373 3 6 0 3.622218 1.774608 -2.285643 4 1 0 2.996671 2.062297 -3.145739 5 6 0 5.083998 2.514056 -0.502336 6 1 0 5.465648 1.515577 -0.241768 7 1 0 5.568096 3.343633 0.031564 8 6 0 3.433318 0.545148 -1.683020 9 1 0 2.659204 -0.137622 -2.060331 10 1 0 4.242959 0.057888 -1.118137 11 6 0 3.405025 2.127378 0.736377 12 1 0 4.071035 1.819031 1.556182 13 1 0 3.148680 3.194958 0.720616 14 6 0 2.573837 1.198718 0.137129 15 1 0 1.656742 1.534664 -0.370250 16 1 0 2.560896 0.158812 0.496179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101923 0.000000 3 C 1.397213 2.151653 0.000000 4 H 2.152245 2.445475 1.101744 0.000000 5 C 1.381627 2.151256 2.421522 3.398323 0.000000 6 H 2.168707 3.112031 2.764553 3.850688 1.100233 7 H 2.153033 2.475988 3.408479 4.283609 1.098908 8 C 2.420137 3.397194 1.382175 2.152195 2.827606 9 H 3.407735 4.283274 2.152855 2.476214 3.916423 10 H 2.758548 3.845018 2.166914 3.111600 2.668204 11 C 2.718235 3.449221 3.050283 3.904076 2.121999 12 H 3.406298 4.177256 3.868208 4.829234 2.397217 13 H 2.779092 3.168421 3.358456 4.031715 2.388450 14 C 3.040943 3.888040 2.701958 3.420786 2.905157 15 H 3.312241 3.962755 2.754887 3.126842 3.566895 16 H 3.878968 4.830673 3.387586 4.132399 3.593083 6 7 8 9 10 6 H 0.000000 7 H 1.851215 0.000000 8 C 2.673818 3.915175 0.000000 9 H 3.730465 4.995680 1.098996 0.000000 10 H 2.094719 3.724771 1.100925 1.853169 0.000000 11 C 2.361617 2.579712 2.890975 3.675330 2.902437 12 H 2.295573 2.624894 3.538629 4.347520 3.206737 13 H 3.019080 2.520014 3.588868 4.367991 3.797323 14 C 2.933690 3.684752 2.116319 2.573310 2.379739 15 H 3.811120 4.328108 2.420481 2.580280 3.070623 16 H 3.289827 4.404793 2.378926 2.575516 2.333568 11 12 13 14 15 11 C 0.000000 12 H 1.100331 0.000000 13 H 1.098038 1.855286 0.000000 14 C 1.382888 2.154089 2.157747 0.000000 15 H 2.152307 3.101744 2.484440 1.100617 0.000000 16 H 2.155342 2.482025 3.100652 1.100222 1.860421 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 1.264388 0.679314 -0.292387 2 1 0 1.859239 1.188683 -1.067583 3 6 0 1.244049 -0.717714 -0.282217 4 1 0 1.822003 -1.256446 -1.050056 5 6 0 0.406110 1.414359 0.502572 6 1 0 0.107116 1.062564 1.501248 7 1 0 0.307874 2.498157 0.349830 8 6 0 0.361470 -1.412822 0.522946 9 1 0 0.236661 -2.496837 0.392081 10 1 0 0.075822 -1.031872 1.515578 11 6 0 -1.453116 0.706130 -0.235377 12 1 0 -1.983586 1.236790 0.569440 13 1 0 -1.306467 1.284404 -1.157212 14 6 0 -1.457561 -0.676337 -0.269216 15 1 0 -1.299428 -1.199107 -1.224759 16 1 0 -2.011270 -1.243919 0.493507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763091 3.8600127 2.4560746 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 142.2109985147 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) = 0.111712037431 A.U. after 12 cycles Convg = 0.2781D-08 -V/T = 1.0052 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 0.000181364 0.000378103 -0.000060471 2 1 -0.000028274 0.000016710 0.000039126 3 6 -0.000017844 -0.000092608 0.000087455 4 1 0.000060016 -0.000014322 -0.000071434 5 6 0.000106124 -0.000026942 0.000143564 6 1 0.000286185 -0.000361106 -0.000289464 7 1 0.000021469 0.000050990 -0.000075295 8 6 -0.000446326 0.000192736 -0.000374993 9 1 0.000000750 0.000001861 0.000112899 10 1 -0.000407180 0.000068698 0.000350973 11 6 0.000736971 -0.000594871 0.000342019 12 1 -0.000110882 -0.000050305 0.000143376 13 1 -0.000874049 0.000815333 -0.000148337 14 6 -0.000038416 0.000276693 -0.000100069 15 1 0.000634762 -0.000678254 -0.000141109 16 1 -0.000104670 0.000017283 0.000041760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874049 RMS 0.000313329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000815213 RMS 0.000184282 Search for a saddle point. Step number 18 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14957 0.00504 0.01173 0.01784 0.01844 Eigenvalues --- 0.02142 0.02208 0.03323 0.03566 0.03840 Eigenvalues --- 0.04282 0.04649 0.05042 0.07167 0.07584 Eigenvalues --- 0.08204 0.08410 0.09023 0.09486 0.10891 Eigenvalues --- 0.11360 0.11652 0.12183 0.12500 0.15012 Eigenvalues --- 0.15697 0.17659 0.19945 0.32660 0.33901 Eigenvalues --- 0.36308 0.36571 0.37293 0.38119 0.38777 Eigenvalues --- 0.39276 0.39564 0.40558 0.47913 0.74887 Eigenvalues --- 0.76281 0.82917 Eigenvectors required to have negative eigenvalues: A26 A18 A22 D12 A11 1 0.31090 -0.29130 0.27783 0.27430 -0.26002 D15 D8 D28 R8 R9 1 0.23900 -0.23474 -0.22092 0.20740 0.20495 RFO step: Lambda0=8.084278811D-07 Lambda=-5.95384217D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01485127 RMS(Int)= 0.00014058 Iteration 2 RMS(Cart)= 0.00018379 RMS(Int)= 0.00003340 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08233 0.00000 0.00000 -0.00013 -0.00013 2.08220 R2 2.64035 0.00029 0.00000 0.00014 0.00014 2.64049 R3 2.61090 0.00011 0.00000 0.00095 0.00095 2.61184 R4 2.08199 0.00002 0.00000 0.00027 0.00027 2.08226 R5 2.61193 0.00011 0.00000 0.00111 0.00112 2.61305 R6 2.07914 0.00026 0.00000 0.00052 0.00051 2.07964 R7 2.07664 0.00001 0.00000 -0.00070 -0.00070 2.07594 R8 4.51352 0.00035 0.00000 0.02029 0.02027 4.53378 R9 4.46281 0.00023 0.00000 0.01620 0.01622 4.47903 R10 2.07680 -0.00004 0.00000 0.00056 0.00056 2.07736 R11 2.08045 -0.00004 0.00000 0.00262 0.00261 2.08306 R12 4.57405 -0.00052 0.00000 -0.02385 -0.02386 4.55019 R13 4.49705 -0.00025 0.00000 -0.01291 -0.01290 4.48416 R14 2.07932 0.00005 0.00000 -0.00165 -0.00165 2.07767 R15 2.07499 0.00082 0.00000 0.00477 0.00477 2.07977 R16 2.61328 0.00009 0.00000 0.00080 0.00080 2.61408 R17 2.07986 -0.00019 0.00000 -0.00156 -0.00155 2.07832 R18 2.07912 0.00000 0.00000 0.00109 0.00109 2.08021 A1 2.06596 -0.00002 0.00000 0.00104 0.00104 2.06700 A2 2.08771 -0.00004 0.00000 0.00013 0.00014 2.08785 A3 2.11614 0.00005 0.00000 -0.00054 -0.00057 2.11557 A4 2.06713 -0.00009 0.00000 -0.00111 -0.00111 2.06602 A5 2.11341 0.00014 0.00000 0.00178 0.00176 2.11518 A6 2.08868 -0.00005 0.00000 -0.00091 -0.00090 2.08778 A7 2.11879 -0.00003 0.00000 0.00026 0.00025 2.11904 A8 2.09469 -0.00016 0.00000 0.00026 0.00029 2.09498 A9 1.58743 -0.00010 0.00000 -0.01663 -0.01668 1.57074 A10 2.00118 0.00013 0.00000 0.00062 0.00060 2.00178 A11 2.00262 0.00014 0.00000 0.00375 0.00370 2.00632 A12 1.46356 0.00007 0.00000 0.01164 0.01167 1.47524 A13 2.09348 0.00015 0.00000 -0.00058 -0.00056 2.09291 A14 2.11401 0.00003 0.00000 -0.00050 -0.00056 2.11345 A15 1.54393 0.00016 0.00000 0.01477 0.01472 1.55865 A16 2.00337 -0.00010 0.00000 -0.00290 -0.00291 2.00046 A17 1.49390 0.00001 0.00000 -0.01039 -0.01035 1.48356 A18 2.02911 -0.00034 0.00000 0.00425 0.00420 2.03330 A19 2.00916 0.00011 0.00000 0.00473 0.00471 2.01388 A20 2.09263 0.00005 0.00000 0.00476 0.00476 2.09740 A21 2.10176 -0.00022 0.00000 -0.00720 -0.00718 2.09458 A22 1.09394 -0.00003 0.00000 -0.00151 -0.00161 1.09233 A23 2.08934 0.00009 0.00000 0.00097 0.00093 2.09027 A24 2.09483 0.00004 0.00000 -0.00228 -0.00236 2.09247 A25 2.01434 -0.00012 0.00000 -0.00746 -0.00755 2.00679 A26 1.06289 0.00044 0.00000 -0.00154 -0.00163 1.06127 D1 -0.00152 0.00004 0.00000 -0.01222 -0.01223 -0.01374 D2 -2.96372 0.00005 0.00000 -0.01059 -0.01058 -2.97431 D3 2.96433 0.00000 0.00000 -0.00814 -0.00816 2.95616 D4 0.00212 0.00001 0.00000 -0.00652 -0.00652 -0.00440 D5 -2.71516 0.00007 0.00000 0.00854 0.00854 -2.70662 D6 0.01647 -0.00005 0.00000 0.01193 0.01194 0.02841 D7 1.47300 -0.00002 0.00000 0.01573 0.01574 1.48874 D8 0.60434 0.00010 0.00000 0.00433 0.00434 0.60868 D9 -2.94722 -0.00002 0.00000 0.00771 0.00774 -2.93948 D10 -1.49068 0.00001 0.00000 0.01152 0.01154 -1.47915 D11 2.95575 -0.00010 0.00000 0.00661 0.00659 2.96234 D12 -0.60600 0.00010 0.00000 -0.00507 -0.00508 -0.61108 D13 1.48931 -0.00019 0.00000 0.00999 0.00996 1.49927 D14 -0.00427 -0.00008 0.00000 0.00828 0.00827 0.00400 D15 2.71717 0.00012 0.00000 -0.00341 -0.00341 2.71376 D16 -1.47071 -0.00018 0.00000 0.01165 0.01164 -1.45907 D17 1.90748 0.00027 0.00000 0.02034 0.02035 1.92783 D18 -0.28373 0.00031 0.00000 0.02835 0.02837 -0.25536 D19 -2.27966 0.00011 0.00000 0.02200 0.02194 -2.25772 D20 -1.97754 0.00021 0.00000 0.01764 0.01760 -1.95994 D21 2.20786 0.00008 0.00000 0.01898 0.01900 2.22686 D22 0.19165 0.00023 0.00000 0.02691 0.02695 0.21860 D23 1.57822 0.00023 0.00000 -0.00568 -0.00565 1.57257 D24 -1.98185 0.00008 0.00000 0.00134 0.00140 -1.98044 D25 2.71771 -0.00008 0.00000 -0.02033 -0.02030 2.69741 D26 0.02608 -0.00006 0.00000 0.00358 0.00358 0.02965 D27 0.01445 0.00007 0.00000 -0.02748 -0.02748 -0.01303 D28 -2.67718 0.00008 0.00000 -0.00358 -0.00361 -2.68079 D29 1.99078 -0.00016 0.00000 0.00397 0.00388 1.99465 D30 -1.58086 -0.00014 0.00000 -0.01771 -0.01771 -1.59858 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.053747 0.001800 NO RMS Displacement 0.014849 0.001200 NO Predicted change in Energy=-2.960583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.444861 2.748718 -1.699727 2 1 0 4.443047 3.764728 -2.126112 3 6 0 3.620429 1.781856 -2.281022 4 1 0 2.990124 2.076283 -3.135526 5 6 0 5.092092 2.511696 -0.501734 6 1 0 5.469153 1.511044 -0.241695 7 1 0 5.578146 3.338695 0.033629 8 6 0 3.426770 0.551256 -1.680884 9 1 0 2.649658 -0.127462 -2.060203 10 1 0 4.239269 0.054464 -1.125794 11 6 0 3.398337 2.129436 0.731524 12 1 0 4.063903 1.840250 1.557475 13 1 0 3.128111 3.195668 0.694510 14 6 0 2.579261 1.187020 0.136114 15 1 0 1.652493 1.506223 -0.362649 16 1 0 2.573599 0.151259 0.508840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101854 0.000000 3 C 1.397288 2.152319 0.000000 4 H 2.151731 2.445557 1.101884 0.000000 5 C 1.382127 2.151732 2.421637 3.397751 0.000000 6 H 2.169532 3.111753 2.765858 3.852185 1.100500 7 H 2.153354 2.476779 3.407934 4.281949 1.098540 8 C 2.421921 3.399624 1.382767 2.152289 2.829668 9 H 3.409562 4.285992 2.153289 2.475626 3.919116 10 H 2.762367 3.848144 2.168270 3.112416 2.674836 11 C 2.718401 3.454226 3.040653 3.888899 2.129755 12 H 3.402912 4.173269 3.864471 4.820059 2.397572 13 H 2.768748 3.163668 3.330921 3.992648 2.399175 14 C 3.047897 3.903324 2.698223 3.415146 2.911346 15 H 3.335999 3.999729 2.762046 3.130985 3.586246 16 H 3.889240 4.847160 3.396767 4.142537 3.596628 6 7 8 9 10 6 H 0.000000 7 H 1.851484 0.000000 8 C 2.676525 3.916350 0.000000 9 H 3.733795 4.997442 1.099293 0.000000 10 H 2.101396 3.731357 1.102308 1.852858 0.000000 11 C 2.370199 2.588617 2.882911 3.667131 2.909004 12 H 2.306538 2.619232 3.543221 4.354259 3.227958 13 H 3.032312 2.541632 3.567157 4.342875 3.796754 14 C 2.932440 3.692360 2.103319 2.560592 2.372914 15 H 3.818579 4.350373 2.407854 2.558311 3.062907 16 H 3.285810 4.406005 2.383860 2.585238 2.335777 11 12 13 14 15 11 C 0.000000 12 H 1.099456 0.000000 13 H 1.100565 1.859456 0.000000 14 C 1.383310 2.156650 2.155855 0.000000 15 H 2.152575 3.100540 2.479770 1.099797 0.000000 16 H 2.154754 2.484619 3.100062 1.100799 1.855763 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 -1.317128 -0.581412 -0.289222 2 1 0 -1.958717 -1.043039 -1.056911 3 6 0 -1.180786 0.809201 -0.284570 4 1 0 -1.709881 1.389826 -1.057281 5 6 0 -0.518452 -1.382071 0.505344 6 1 0 -0.189764 -1.054145 1.503107 7 1 0 -0.505105 -2.469811 0.352261 8 6 0 -0.245237 1.434342 0.519165 9 1 0 -0.036814 2.505524 0.386599 10 1 0 0.003101 1.038333 1.517457 11 6 0 1.391103 -0.812368 -0.246250 12 1 0 1.878736 -1.401598 0.543576 13 1 0 1.187064 -1.354885 -1.181817 14 6 0 1.506319 0.566095 -0.256817 15 1 0 1.405559 1.115138 -1.204420 16 1 0 2.110904 1.071942 0.511528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750291 3.8628953 2.4559903 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 142.2022157426 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) = 0.111695224919 A.U. after 16 cycles Convg = 0.3574D-08 -V/T = 1.0052 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 -0.000353056 -0.000677489 -0.000404474 2 1 -0.000282059 0.000071928 0.000180010 3 6 0.000643194 0.001280234 -0.000106925 4 1 0.000245247 -0.000132857 -0.000160404 5 6 -0.001160726 -0.000630605 0.000828804 6 1 -0.000036064 -0.000127024 -0.000245825 7 1 0.000116237 0.000147384 -0.000030043 8 6 -0.000146514 -0.000669533 0.001240971 9 1 -0.000000422 0.000131107 0.000090547 10 1 -0.000712341 0.000498663 -0.000200578 11 6 0.001643872 0.002005376 -0.001071126 12 1 -0.000106920 -0.000108267 0.000337092 13 1 -0.000037513 -0.000706333 0.000335712 14 6 -0.000247128 -0.001089257 -0.000061105 15 1 0.000082450 0.000014014 -0.000554396 16 1 0.000351743 -0.000007342 -0.000178260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005376 RMS 0.000625025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001131443 RMS 0.000363637 Search for a saddle point. Step number 19 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15240 0.00677 0.01179 0.01773 0.01831 Eigenvalues --- 0.02199 0.02315 0.03335 0.03565 0.03849 Eigenvalues --- 0.04359 0.04645 0.05056 0.07160 0.07569 Eigenvalues --- 0.08158 0.08425 0.09028 0.09525 0.10807 Eigenvalues --- 0.11374 0.11621 0.12179 0.12500 0.15016 Eigenvalues --- 0.15719 0.17620 0.19953 0.32807 0.33907 Eigenvalues --- 0.36281 0.36575 0.37293 0.38119 0.38782 Eigenvalues --- 0.39272 0.39559 0.40569 0.47925 0.74891 Eigenvalues --- 0.76280 0.82909 Eigenvectors required to have negative eigenvalues: A26 A18 A22 D12 A11 1 0.31310 -0.29957 0.28444 0.28214 -0.26748 D15 D8 D28 D5 D25 1 0.24336 -0.24015 -0.21003 -0.20070 0.18378 RFO step: Lambda0=2.418788204D-05 Lambda=-4.70222967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00382193 RMS(Int)= 0.00001739 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00001106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 0.00000 0.00000 0.00010 0.00010 2.08230 R2 2.64049 -0.00108 0.00000 0.00045 0.00044 2.64093 R3 2.61184 0.00005 0.00000 -0.00069 -0.00069 2.61115 R4 2.08226 -0.00005 0.00000 -0.00018 -0.00018 2.08208 R5 2.61305 0.00048 0.00000 -0.00094 -0.00094 2.61211 R6 2.07964 0.00028 0.00000 0.00059 0.00058 2.08023 R7 2.07594 0.00015 0.00000 0.00023 0.00023 2.07617 R8 4.53378 -0.00029 0.00000 0.00149 0.00148 4.53527 R9 4.47903 -0.00053 0.00000 -0.00253 -0.00252 4.47651 R10 2.07736 -0.00011 0.00000 -0.00031 -0.00031 2.07705 R11 2.08306 -0.00050 0.00000 -0.00202 -0.00202 2.08104 R12 4.55019 -0.00038 0.00000 0.00307 0.00307 4.55325 R13 4.48416 -0.00077 0.00000 0.00404 0.00405 4.48820 R14 2.07767 0.00022 0.00000 0.00100 0.00100 2.07867 R15 2.07977 -0.00113 0.00000 -0.00276 -0.00275 2.07701 R16 2.61408 0.00090 0.00000 -0.00061 -0.00060 2.61347 R17 2.07832 0.00024 0.00000 0.00178 0.00178 2.08010 R18 2.08021 -0.00006 0.00000 -0.00052 -0.00052 2.07969 A1 2.06700 0.00002 0.00000 -0.00093 -0.00093 2.06607 A2 2.08785 0.00001 0.00000 0.00014 0.00014 2.08798 A3 2.11557 -0.00002 0.00000 0.00057 0.00057 2.11614 A4 2.06602 0.00026 0.00000 0.00034 0.00034 2.06637 A5 2.11518 -0.00050 0.00000 -0.00080 -0.00080 2.11438 A6 2.08778 0.00025 0.00000 0.00049 0.00049 2.08827 A7 2.11904 -0.00016 0.00000 -0.00048 -0.00048 2.11856 A8 2.09498 -0.00017 0.00000 0.00053 0.00052 2.09551 A9 1.57074 0.00010 0.00000 0.00152 0.00151 1.57226 A10 2.00178 0.00015 0.00000 0.00000 0.00000 2.00178 A11 2.00632 0.00065 0.00000 -0.00061 -0.00061 2.00570 A12 1.47524 -0.00033 0.00000 -0.00097 -0.00097 1.47427 A13 2.09291 0.00010 0.00000 0.00033 0.00032 2.09323 A14 2.11345 -0.00020 0.00000 0.00024 0.00023 2.11368 A15 1.55865 -0.00001 0.00000 -0.00218 -0.00217 1.55647 A16 2.00046 0.00004 0.00000 0.00192 0.00192 2.00238 A17 1.48356 -0.00007 0.00000 0.00092 0.00092 1.48448 A18 2.03330 0.00028 0.00000 -0.00451 -0.00452 2.02878 A19 2.01388 -0.00013 0.00000 -0.00188 -0.00189 2.01199 A20 2.09740 -0.00028 0.00000 -0.00266 -0.00267 2.09473 A21 2.09458 0.00025 0.00000 0.00236 0.00236 2.09695 A22 1.09233 -0.00110 0.00000 -0.00244 -0.00244 1.08989 A23 2.09027 -0.00014 0.00000 0.00020 0.00016 2.09043 A24 2.09247 -0.00012 0.00000 0.00066 0.00061 2.09308 A25 2.00679 0.00036 0.00000 0.00636 0.00632 2.01311 A26 1.06127 -0.00032 0.00000 0.00639 0.00639 1.06766 D1 -0.01374 0.00008 0.00000 0.00373 0.00372 -0.01002 D2 -2.97431 0.00002 0.00000 0.00349 0.00349 -2.97082 D3 2.95616 0.00010 0.00000 0.00224 0.00224 2.95840 D4 -0.00440 0.00004 0.00000 0.00201 0.00200 -0.00240 D5 -2.70662 0.00026 0.00000 -0.00637 -0.00638 -2.71300 D6 0.02841 -0.00024 0.00000 -0.00625 -0.00625 0.02216 D7 1.48874 -0.00055 0.00000 -0.00652 -0.00652 1.48221 D8 0.60868 0.00023 0.00000 -0.00477 -0.00477 0.60391 D9 -2.93948 -0.00026 0.00000 -0.00465 -0.00465 -2.94412 D10 -1.47915 -0.00057 0.00000 -0.00492 -0.00492 -1.48407 D11 2.96234 -0.00003 0.00000 -0.00354 -0.00354 2.95880 D12 -0.61108 -0.00020 0.00000 0.00361 0.00361 -0.60747 D13 1.49927 0.00006 0.00000 -0.00332 -0.00332 1.49595 D14 0.00400 -0.00009 0.00000 -0.00376 -0.00376 0.00023 D15 2.71376 -0.00027 0.00000 0.00339 0.00339 2.71715 D16 -1.45907 0.00000 0.00000 -0.00354 -0.00354 -1.46261 D17 1.92783 0.00032 0.00000 -0.00044 -0.00043 1.92740 D18 -0.25536 0.00024 0.00000 -0.00055 -0.00054 -0.25590 D19 -2.25772 0.00016 0.00000 -0.00002 -0.00002 -2.25774 D20 -1.95994 0.00022 0.00000 -0.00040 -0.00042 -1.96036 D21 2.22686 0.00011 0.00000 -0.00091 -0.00091 2.22595 D22 0.21860 0.00007 0.00000 -0.00292 -0.00292 0.21568 D23 1.57257 0.00019 0.00000 0.00461 0.00461 1.57718 D24 -1.98044 -0.00028 0.00000 -0.00156 -0.00158 -1.98202 D25 2.69741 0.00002 0.00000 0.00468 0.00467 2.70208 D26 0.02965 -0.00031 0.00000 -0.01418 -0.01417 0.01548 D27 -0.01303 0.00047 0.00000 0.01089 0.01089 -0.00214 D28 -2.68079 0.00014 0.00000 -0.00796 -0.00796 -2.68874 D29 1.99465 0.00024 0.00000 -0.00439 -0.00439 1.99026 D30 -1.59858 0.00043 0.00000 0.01220 0.01223 -1.58635 Item Value Threshold Converged? Maximum Force 0.001131 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.014938 0.001800 NO RMS Displacement 0.003823 0.001200 NO Predicted change in Energy=-1.143656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.443194 2.747525 -1.699214 2 1 0 4.438119 3.764660 -2.123016 3 6 0 3.620745 1.780426 -2.283477 4 1 0 2.992032 2.074854 -3.139033 5 6 0 5.090160 2.509586 -0.501682 6 1 0 5.465152 1.507764 -0.241849 7 1 0 5.578227 3.335486 0.033797 8 6 0 3.427728 0.549671 -1.684602 9 1 0 2.650167 -0.128625 -2.063283 10 1 0 4.237937 0.055483 -1.125973 11 6 0 3.398669 2.132940 0.732998 12 1 0 4.062526 1.842938 1.560742 13 1 0 3.129187 3.197942 0.698550 14 6 0 2.579235 1.189633 0.140240 15 1 0 1.654675 1.508734 -0.364729 16 1 0 2.581504 0.152119 0.507278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101906 0.000000 3 C 1.397522 2.151983 0.000000 4 H 2.152078 2.445180 1.101791 0.000000 5 C 1.381761 2.151532 2.421911 3.398052 0.000000 6 H 2.169174 3.112421 2.764856 3.851180 1.100809 7 H 2.153444 2.477070 3.408769 4.283042 1.098661 8 C 2.421146 3.398419 1.382268 2.152065 2.829179 9 H 3.408773 4.284624 2.152901 2.475768 3.918204 10 H 2.760041 3.846058 2.167065 3.111680 2.671825 11 C 2.717426 3.449606 3.045112 3.893758 2.127778 12 H 3.404483 4.171830 3.870026 4.825726 2.398760 13 H 2.771058 3.161599 3.338183 4.000898 2.399960 14 C 3.047124 3.899813 2.703366 3.421645 2.908451 15 H 3.330359 3.991032 2.760587 3.131418 3.580925 16 H 3.882091 4.838999 3.394071 4.142587 3.587340 6 7 8 9 10 6 H 0.000000 7 H 1.851845 0.000000 8 C 2.674057 3.916415 0.000000 9 H 3.730889 4.997133 1.099129 0.000000 10 H 2.096867 3.728252 1.101239 1.852960 0.000000 11 C 2.368866 2.585628 2.890048 3.673434 2.911353 12 H 2.308471 2.618514 3.550742 4.360662 3.231749 13 H 3.032785 2.541380 3.575176 4.350084 3.799113 14 C 2.928433 3.689169 2.111763 2.568726 2.375055 15 H 3.812458 4.346275 2.409478 2.560671 3.060176 16 H 3.273284 4.397539 2.382956 2.586758 2.328222 11 12 13 14 15 11 C 0.000000 12 H 1.099985 0.000000 13 H 1.099107 1.857561 0.000000 14 C 1.382990 2.155176 2.155798 0.000000 15 H 2.153173 3.101109 2.481567 1.100741 0.000000 16 H 2.154613 2.482353 3.100577 1.100525 1.860058 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 -1.290103 -0.634962 -0.289525 2 1 0 -1.907896 -1.124099 -1.059768 3 6 0 -1.215390 0.760556 -0.285465 4 1 0 -1.769300 1.317149 -1.058337 5 6 0 -0.459319 -1.399528 0.507030 6 1 0 -0.144406 -1.054808 1.503914 7 1 0 -0.400869 -2.486405 0.357578 8 6 0 -0.308739 1.425618 0.518488 9 1 0 -0.144539 2.504078 0.384153 10 1 0 -0.041405 1.039501 1.514568 11 6 0 1.424225 -0.757202 -0.246045 12 1 0 1.937953 -1.323831 0.544514 13 1 0 1.245983 -1.309753 -1.179294 14 6 0 1.484403 0.624430 -0.257581 15 1 0 1.355172 1.169274 -1.205250 16 1 0 2.058848 1.155419 0.516511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3740791 3.8582600 2.4545131 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 142.1892541303 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) = 0.111678490477 A.U. after 12 cycles Convg = 0.6891D-08 -V/T = 1.0052 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 0.000227113 -0.000050659 0.000113856 2 1 -0.000177284 0.000051224 0.000154081 3 6 0.000115726 0.000196934 0.000186550 4 1 0.000158359 -0.000063685 -0.000138251 5 6 -0.000435255 -0.000424038 0.000043111 6 1 -0.000092639 0.000058484 -0.000201160 7 1 0.000042420 0.000099960 -0.000057027 8 6 -0.000042559 -0.000086543 -0.000332326 9 1 -0.000006286 0.000058140 0.000142757 10 1 -0.000399895 0.000152550 0.000194044 11 6 0.000458316 0.000055436 -0.000151068 12 1 0.000053077 -0.000013464 0.000010514 13 1 -0.000234349 0.000196177 -0.000003588 14 6 -0.000222098 0.000178302 0.000171994 15 1 0.000635645 -0.000501567 -0.000027528 16 1 -0.000080290 0.000092749 -0.000105959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635645 RMS 0.000213549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000399210 RMS 0.000135006 Search for a saddle point. Step number 20 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14888 0.00684 0.00888 0.01626 0.01815 Eigenvalues --- 0.02202 0.02578 0.03190 0.03595 0.03820 Eigenvalues --- 0.03988 0.04620 0.04885 0.07167 0.07571 Eigenvalues --- 0.07770 0.08294 0.08818 0.09477 0.10094 Eigenvalues --- 0.11307 0.11680 0.12170 0.12459 0.15002 Eigenvalues --- 0.15590 0.17627 0.19970 0.32869 0.33859 Eigenvalues --- 0.36239 0.36552 0.37286 0.38119 0.38757 Eigenvalues --- 0.39235 0.39563 0.40559 0.47944 0.74776 Eigenvalues --- 0.76286 0.82853 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 A11 1 0.31519 -0.30717 0.28590 0.27208 -0.25229 D15 D8 D28 D5 R12 1 0.24497 -0.22931 -0.19965 -0.19063 0.18886 RFO step: Lambda0=1.258696461D-08 Lambda=-2.91111116D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629307 RMS(Int)= 0.00002195 Iteration 2 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08230 -0.00001 0.00000 -0.00016 -0.00016 2.08214 R2 2.64093 -0.00018 0.00000 -0.00063 -0.00063 2.64031 R3 2.61115 -0.00033 0.00000 -0.00007 -0.00007 2.61108 R4 2.08208 0.00000 0.00000 0.00003 0.00003 2.08211 R5 2.61211 0.00002 0.00000 -0.00052 -0.00052 2.61159 R6 2.08023 -0.00007 0.00000 -0.00097 -0.00097 2.07926 R7 2.07617 0.00007 0.00000 0.00029 0.00029 2.07645 R8 4.53527 0.00000 0.00000 0.00326 0.00326 4.53852 R9 4.47651 -0.00013 0.00000 0.00256 0.00257 4.47907 R10 2.07705 -0.00008 0.00000 -0.00018 -0.00018 2.07687 R11 2.08104 -0.00018 0.00000 -0.00087 -0.00087 2.08017 R12 4.55325 -0.00022 0.00000 -0.00290 -0.00290 4.55035 R13 4.48820 -0.00019 0.00000 0.00019 0.00019 4.48839 R14 2.07867 0.00004 0.00000 0.00021 0.00021 2.07888 R15 2.07701 0.00006 0.00000 0.00108 0.00108 2.07810 R16 2.61347 0.00003 0.00000 0.00035 0.00035 2.61382 R17 2.08010 -0.00040 0.00000 -0.00254 -0.00254 2.07756 R18 2.07969 -0.00012 0.00000 -0.00030 -0.00030 2.07939 A1 2.06607 0.00004 0.00000 0.00074 0.00074 2.06681 A2 2.08798 -0.00002 0.00000 0.00049 0.00048 2.08847 A3 2.11614 -0.00002 0.00000 -0.00215 -0.00216 2.11398 A4 2.06637 0.00004 0.00000 0.00031 0.00031 2.06668 A5 2.11438 -0.00010 0.00000 -0.00029 -0.00030 2.11408 A6 2.08827 0.00007 0.00000 0.00018 0.00018 2.08845 A7 2.11856 -0.00005 0.00000 -0.00173 -0.00172 2.11684 A8 2.09551 -0.00015 0.00000 -0.00008 -0.00008 2.09543 A9 1.57226 0.00006 0.00000 -0.00417 -0.00418 1.56807 A10 2.00178 0.00013 0.00000 0.00014 0.00013 2.00191 A11 2.00570 0.00023 0.00000 0.00783 0.00783 2.01353 A12 1.47427 -0.00014 0.00000 0.00098 0.00099 1.47526 A13 2.09323 0.00013 0.00000 0.00020 0.00020 2.09344 A14 2.11368 -0.00001 0.00000 0.00060 0.00060 2.11429 A15 1.55647 0.00011 0.00000 0.00457 0.00457 1.56104 A16 2.00238 -0.00005 0.00000 0.00087 0.00085 2.00323 A17 1.48448 0.00000 0.00000 -0.00418 -0.00417 1.48031 A18 2.02878 -0.00027 0.00000 -0.00489 -0.00489 2.02389 A19 2.01199 -0.00004 0.00000 0.00063 0.00062 2.01261 A20 2.09473 -0.00001 0.00000 -0.00038 -0.00038 2.09435 A21 2.09695 0.00003 0.00000 -0.00174 -0.00173 2.09521 A22 1.08989 -0.00026 0.00000 -0.00666 -0.00667 1.08322 A23 2.09043 0.00008 0.00000 0.00310 0.00310 2.09353 A24 2.09308 0.00008 0.00000 0.00031 0.00029 2.09337 A25 2.01311 -0.00011 0.00000 0.00021 0.00019 2.01330 A26 1.06766 0.00022 0.00000 0.00540 0.00538 1.07304 D1 -0.01002 0.00008 0.00000 0.01249 0.01249 0.00247 D2 -2.97082 0.00004 0.00000 0.01123 0.01123 -2.95959 D3 2.95840 0.00006 0.00000 0.00650 0.00649 2.96489 D4 -0.00240 0.00002 0.00000 0.00524 0.00524 0.00284 D5 -2.71300 0.00006 0.00000 -0.00689 -0.00689 -2.71989 D6 0.02216 -0.00013 0.00000 -0.01164 -0.01163 0.01052 D7 1.48221 -0.00024 0.00000 -0.01293 -0.01292 1.46929 D8 0.60391 0.00008 0.00000 -0.00085 -0.00084 0.60306 D9 -2.94412 -0.00011 0.00000 -0.00559 -0.00559 -2.94971 D10 -1.48407 -0.00023 0.00000 -0.00688 -0.00687 -1.49094 D11 2.95880 -0.00010 0.00000 -0.00683 -0.00684 2.95196 D12 -0.60747 0.00010 0.00000 -0.00207 -0.00207 -0.60954 D13 1.49595 -0.00015 0.00000 -0.00464 -0.00465 1.49130 D14 0.00023 -0.00013 0.00000 -0.00812 -0.00812 -0.00789 D15 2.71715 0.00007 0.00000 -0.00335 -0.00336 2.71379 D16 -1.46261 -0.00019 0.00000 -0.00593 -0.00593 -1.46855 D17 1.92740 0.00024 0.00000 0.00875 0.00874 1.93613 D18 -0.25590 0.00019 0.00000 0.01053 0.01055 -0.24536 D19 -2.25774 0.00009 0.00000 0.00908 0.00907 -2.24867 D20 -1.96036 0.00018 0.00000 0.00718 0.00718 -1.95318 D21 2.22595 0.00006 0.00000 0.00719 0.00721 2.23315 D22 0.21568 0.00015 0.00000 0.00899 0.00898 0.22466 D23 1.57718 0.00004 0.00000 0.00006 0.00007 1.57726 D24 -1.98202 -0.00001 0.00000 -0.00372 -0.00370 -1.98572 D25 2.70208 0.00011 0.00000 0.00029 0.00030 2.70238 D26 0.01548 -0.00001 0.00000 -0.00873 -0.00873 0.00675 D27 -0.00214 0.00017 0.00000 0.00403 0.00403 0.00189 D28 -2.68874 0.00005 0.00000 -0.00499 -0.00500 -2.69374 D29 1.99026 -0.00008 0.00000 -0.00396 -0.00397 1.98629 D30 -1.58635 0.00008 0.00000 0.00465 0.00464 -1.58171 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.019596 0.001800 NO RMS Displacement 0.006298 0.001200 NO Predicted change in Energy=-1.457188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.442526 2.747444 -1.697457 2 1 0 4.431732 3.767553 -2.113712 3 6 0 3.622676 1.780725 -2.285198 4 1 0 2.998318 2.074731 -3.144100 5 6 0 5.088132 2.504254 -0.500288 6 1 0 5.462346 1.501189 -0.246372 7 1 0 5.579145 3.327214 0.037328 8 6 0 3.427397 0.550215 -1.687187 9 1 0 2.647259 -0.125600 -2.064727 10 1 0 4.235236 0.054941 -1.126992 11 6 0 3.399067 2.138201 0.730899 12 1 0 4.063974 1.853307 1.559718 13 1 0 3.124266 3.202319 0.693035 14 6 0 2.580648 1.190246 0.143746 15 1 0 1.655759 1.501495 -0.362590 16 1 0 2.590776 0.152898 0.510643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101820 0.000000 3 C 1.397189 2.152083 0.000000 4 H 2.151989 2.445817 1.101806 0.000000 5 C 1.381724 2.151726 2.420116 3.397286 0.000000 6 H 2.167679 3.112158 2.760315 3.846715 1.100295 7 H 2.153490 2.477384 3.407863 4.283792 1.098812 8 C 2.420414 3.397333 1.381993 2.151942 2.825781 9 H 3.407675 4.282917 2.152700 2.475832 3.914263 10 H 2.760066 3.846519 2.166795 3.110987 2.668206 11 C 2.712360 3.437004 3.045428 3.896184 2.121970 12 H 3.398819 4.158566 3.870839 4.828101 2.390869 13 H 2.767521 3.147505 3.337546 4.001365 2.401684 14 C 3.046553 3.894244 2.708183 3.430262 2.903252 15 H 3.331715 3.988417 2.764625 3.141316 3.578501 16 H 3.877674 4.831365 3.395787 4.149299 3.575981 6 7 8 9 10 6 H 0.000000 7 H 1.851619 0.000000 8 C 2.668580 3.913527 0.000000 9 H 3.725261 4.993647 1.099034 0.000000 10 H 2.091154 3.724178 1.100780 1.853000 0.000000 11 C 2.370224 2.578281 2.893033 3.674987 2.913916 12 H 2.311146 2.604960 3.556076 4.365748 3.237571 13 H 3.040222 2.544009 3.576451 4.348313 3.801676 14 C 2.924562 3.683605 2.116350 2.571622 2.375153 15 H 3.808361 4.345819 2.407944 2.554952 3.054592 16 H 3.261422 4.385277 2.385006 2.591000 2.322863 11 12 13 14 15 11 C 0.000000 12 H 1.100094 0.000000 13 H 1.099681 1.858501 0.000000 14 C 1.383176 2.155199 2.155384 0.000000 15 H 2.154120 3.101377 2.482671 1.099396 0.000000 16 H 2.154826 2.482390 3.101105 1.100367 1.858900 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 -1.270434 -0.669972 -0.289861 2 1 0 -1.865983 -1.178348 -1.065027 3 6 0 -1.237616 0.726827 -0.285972 4 1 0 -1.810478 1.266825 -1.056820 5 6 0 -0.418417 -1.406587 0.510532 6 1 0 -0.118197 -1.048684 1.506736 7 1 0 -0.329214 -2.492266 0.366544 8 6 0 -0.349653 1.418352 0.516039 9 1 0 -0.213023 2.500018 0.377446 10 1 0 -0.070047 1.041909 1.511945 11 6 0 1.441116 -0.721480 -0.248099 12 1 0 1.968797 -1.277915 0.540659 13 1 0 1.277787 -1.274281 -1.184600 14 6 0 1.469612 0.661380 -0.256106 15 1 0 1.327048 1.207858 -1.199349 16 1 0 2.025668 1.203763 0.523271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778531 3.8590589 2.4567969 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 142.2152147229 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) = 0.111664170276 A.U. after 12 cycles Convg = 0.8433D-08 -V/T = 1.0052 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 0.000035006 0.000190345 0.000091454 2 1 0.000100913 -0.000021651 -0.000075946 3 6 -0.000247294 0.000202735 -0.000207098 4 1 0.000019303 -0.000015856 -0.000038917 5 6 -0.000114587 0.000277761 0.000260862 6 1 0.000109942 -0.000270539 0.000015298 7 1 0.000010381 0.000086137 -0.000054689 8 6 -0.000317086 -0.000215305 -0.000285227 9 1 0.000070388 -0.000034736 0.000032264 10 1 -0.000235306 -0.000021993 0.000287916 11 6 0.000105924 0.000066851 -0.000119128 12 1 -0.000099389 0.000011029 0.000142675 13 1 -0.000029701 -0.000096230 0.000021574 14 6 0.000799851 -0.000118605 0.000077306 15 1 -0.000057912 -0.000096514 -0.000197773 16 1 -0.000150432 0.000056571 0.000049430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799851 RMS 0.000185337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000434691 RMS 0.000139520 Search for a saddle point. Step number 21 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15132 0.00391 0.00988 0.01770 0.01853 Eigenvalues --- 0.02212 0.02484 0.03234 0.03589 0.03810 Eigenvalues --- 0.04029 0.04616 0.04868 0.07167 0.07570 Eigenvalues --- 0.07626 0.08327 0.08795 0.09510 0.10133 Eigenvalues --- 0.11364 0.11694 0.12165 0.12506 0.14999 Eigenvalues --- 0.15629 0.17642 0.19987 0.32834 0.33897 Eigenvalues --- 0.36238 0.36557 0.37299 0.38119 0.38764 Eigenvalues --- 0.39232 0.39558 0.40570 0.48018 0.74807 Eigenvalues --- 0.76295 0.82868 Eigenvectors required to have negative eigenvalues: A26 A18 D12 A22 A11 1 0.31751 -0.30597 0.28129 0.26605 -0.24664 D15 D8 D28 D5 R9 1 0.23995 -0.22967 -0.20590 -0.19510 0.19103 RFO step: Lambda0=3.428266484D-07 Lambda=-2.72280610D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01315149 RMS(Int)= 0.00010245 Iteration 2 RMS(Cart)= 0.00015658 RMS(Int)= 0.00002788 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 0.00001 0.00000 0.00005 0.00005 2.08219 R2 2.64031 0.00038 0.00000 0.00091 0.00091 2.64121 R3 2.61108 0.00026 0.00000 0.00088 0.00087 2.61195 R4 2.08211 0.00002 0.00000 0.00008 0.00008 2.08219 R5 2.61159 0.00033 0.00000 0.00060 0.00061 2.61219 R6 2.07926 0.00028 0.00000 0.00143 0.00143 2.08068 R7 2.07645 0.00004 0.00000 -0.00015 -0.00015 2.07630 R8 4.53852 -0.00011 0.00000 0.00935 0.00934 4.54787 R9 4.47907 0.00003 0.00000 0.00220 0.00221 4.48129 R10 2.07687 -0.00004 0.00000 -0.00006 -0.00006 2.07681 R11 2.08017 0.00006 0.00000 0.00048 0.00047 2.08064 R12 4.55035 -0.00025 0.00000 -0.02308 -0.02310 4.52725 R13 4.48839 -0.00018 0.00000 -0.01365 -0.01362 4.47477 R14 2.07888 0.00004 0.00000 -0.00002 -0.00002 2.07885 R15 2.07810 0.00002 0.00000 -0.00051 -0.00051 2.07759 R16 2.61382 -0.00003 0.00000 -0.00022 -0.00021 2.61361 R17 2.07756 0.00043 0.00000 0.00104 0.00106 2.07861 R18 2.07939 -0.00004 0.00000 -0.00034 -0.00034 2.07905 A1 2.06681 -0.00012 0.00000 -0.00077 -0.00076 2.06605 A2 2.08847 -0.00012 0.00000 -0.00043 -0.00041 2.08806 A3 2.11398 0.00024 0.00000 0.00144 0.00140 2.11539 A4 2.06668 -0.00002 0.00000 -0.00026 -0.00026 2.06642 A5 2.11408 0.00002 0.00000 0.00136 0.00134 2.11542 A6 2.08845 0.00000 0.00000 -0.00059 -0.00058 2.08787 A7 2.11684 0.00003 0.00000 -0.00153 -0.00153 2.11531 A8 2.09543 -0.00011 0.00000 -0.00029 -0.00026 2.09516 A9 1.56807 -0.00002 0.00000 -0.01086 -0.01090 1.55717 A10 2.00191 0.00006 0.00000 0.00115 0.00113 2.00304 A11 2.01353 -0.00003 0.00000 0.00415 0.00412 2.01765 A12 1.47526 0.00007 0.00000 0.00952 0.00956 1.48481 A13 2.09344 0.00010 0.00000 -0.00054 -0.00053 2.09291 A14 2.11429 0.00008 0.00000 0.00214 0.00216 2.11645 A15 1.56104 -0.00007 0.00000 0.00957 0.00953 1.57057 A16 2.00323 -0.00011 0.00000 -0.00117 -0.00119 2.00204 A17 1.48031 0.00018 0.00000 -0.00554 -0.00550 1.47481 A18 2.02389 -0.00022 0.00000 -0.00616 -0.00620 2.01769 A19 2.01261 -0.00006 0.00000 -0.00189 -0.00191 2.01069 A20 2.09435 0.00002 0.00000 0.00116 0.00115 2.09550 A21 2.09521 0.00000 0.00000 -0.00253 -0.00251 2.09270 A22 1.08322 0.00005 0.00000 -0.00609 -0.00619 1.07703 A23 2.09353 -0.00015 0.00000 -0.00063 -0.00059 2.09294 A24 2.09337 0.00011 0.00000 0.00081 0.00081 2.09418 A25 2.01330 -0.00002 0.00000 -0.00071 -0.00073 2.01257 A26 1.07304 0.00035 0.00000 0.00938 0.00930 1.08234 D1 0.00247 -0.00006 0.00000 -0.00052 -0.00052 0.00195 D2 -2.95959 -0.00007 0.00000 -0.00372 -0.00370 -2.96328 D3 2.96489 -0.00007 0.00000 0.00096 0.00094 2.96584 D4 0.00284 -0.00007 0.00000 -0.00223 -0.00223 0.00060 D5 -2.71989 0.00004 0.00000 0.00048 0.00048 -2.71941 D6 0.01052 0.00000 0.00000 -0.00117 -0.00116 0.00937 D7 1.46929 0.00008 0.00000 0.00355 0.00357 1.47286 D8 0.60306 0.00004 0.00000 -0.00099 -0.00097 0.60209 D9 -2.94971 0.00001 0.00000 -0.00264 -0.00261 -2.95232 D10 -1.49094 0.00008 0.00000 0.00208 0.00211 -1.48883 D11 2.95196 -0.00006 0.00000 -0.00162 -0.00165 2.95031 D12 -0.60954 0.00008 0.00000 -0.00071 -0.00072 -0.61026 D13 1.49130 -0.00022 0.00000 -0.00082 -0.00086 1.49044 D14 -0.00789 -0.00006 0.00000 -0.00490 -0.00490 -0.01279 D15 2.71379 0.00008 0.00000 -0.00398 -0.00397 2.70983 D16 -1.46855 -0.00022 0.00000 -0.00409 -0.00411 -1.47266 D17 1.93613 0.00008 0.00000 0.01739 0.01737 1.95351 D18 -0.24536 0.00006 0.00000 0.02406 0.02409 -0.22127 D19 -2.24867 -0.00003 0.00000 0.01776 0.01771 -2.23096 D20 -1.95318 0.00017 0.00000 0.01699 0.01701 -1.93616 D21 2.23315 0.00008 0.00000 0.01824 0.01827 2.25143 D22 0.22466 0.00014 0.00000 0.02308 0.02304 0.24770 D23 1.57726 0.00024 0.00000 0.00796 0.00798 1.58523 D24 -1.98572 0.00011 0.00000 0.00024 0.00030 -1.98542 D25 2.70238 -0.00011 0.00000 -0.01797 -0.01795 2.68443 D26 0.00675 0.00004 0.00000 -0.01646 -0.01646 -0.00971 D27 0.00189 0.00004 0.00000 -0.00910 -0.00911 -0.00722 D28 -2.69374 0.00019 0.00000 -0.00759 -0.00762 -2.70136 D29 1.98629 0.00007 0.00000 -0.00044 -0.00051 1.98578 D30 -1.58171 -0.00004 0.00000 -0.00151 -0.00155 -1.58325 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.048358 0.001800 NO RMS Displacement 0.013136 0.001200 NO Predicted change in Energy=-1.350385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.445008 2.746960 -1.694628 2 1 0 4.439527 3.767465 -2.110085 3 6 0 3.621013 1.784869 -2.285299 4 1 0 2.999332 2.083599 -3.144569 5 6 0 5.089683 2.499931 -0.497209 6 1 0 5.458969 1.493721 -0.245259 7 1 0 5.585653 3.320105 0.039949 8 6 0 3.420768 0.552165 -1.692734 9 1 0 2.636544 -0.117597 -2.072491 10 1 0 4.225653 0.048728 -1.135083 11 6 0 3.397188 2.145243 0.728440 12 1 0 4.055074 1.878897 1.568931 13 1 0 3.110366 3.205291 0.676089 14 6 0 2.590577 1.183233 0.148112 15 1 0 1.660492 1.480043 -0.358590 16 1 0 2.613409 0.148481 0.521172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397669 2.152058 0.000000 4 H 2.152291 2.445348 1.101849 0.000000 5 C 1.382187 2.151909 2.421894 3.398737 0.000000 6 H 2.167809 3.112354 2.761270 3.847567 1.101050 7 H 2.153676 2.477172 3.409330 4.284758 1.098731 8 C 2.422023 3.398560 1.382314 2.151911 2.829903 9 H 3.408667 4.283208 2.152636 2.475122 3.918017 10 H 2.764355 3.850374 2.168588 3.111687 2.676159 11 C 2.707628 3.431516 3.043450 3.893878 2.119566 12 H 3.399471 4.153270 3.879734 4.834623 2.392704 13 H 2.758920 3.137750 3.323879 3.983459 2.406628 14 C 3.046284 3.898246 2.710212 3.437948 2.897527 15 H 3.338204 4.002882 2.765640 3.149357 3.580326 16 H 3.875128 4.832729 3.401369 4.163085 3.563474 6 7 8 9 10 6 H 0.000000 7 H 1.852854 0.000000 8 C 2.671325 3.917960 0.000000 9 H 3.728432 4.997743 1.099001 0.000000 10 H 2.097823 3.732587 1.101028 1.852475 0.000000 11 C 2.371394 2.577537 2.898368 3.680249 2.924798 12 H 2.326063 2.599526 3.577852 4.388413 3.269604 13 H 3.048654 2.558301 3.570259 4.338293 3.806323 14 C 2.911841 3.680815 2.115698 2.573975 2.367945 15 H 3.800192 4.353337 2.395719 2.538225 3.038364 16 H 3.239491 4.373214 2.390852 2.607378 2.313539 11 12 13 14 15 11 C 0.000000 12 H 1.100081 0.000000 13 H 1.099414 1.857138 0.000000 14 C 1.383063 2.155789 2.153522 0.000000 15 H 2.154121 3.099749 2.479753 1.099955 0.000000 16 H 2.155070 2.484056 3.100815 1.100185 1.858788 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 -1.257122 -0.694468 -0.285391 2 1 0 -1.846297 -1.217163 -1.055929 3 6 0 -1.251244 0.703186 -0.288125 4 1 0 -1.837401 1.228166 -1.059415 5 6 0 -0.389277 -1.412626 0.515568 6 1 0 -0.092912 -1.043486 1.509657 7 1 0 -0.282698 -2.497334 0.376796 8 6 0 -0.376828 1.417243 0.509566 9 1 0 -0.261464 2.500345 0.363333 10 1 0 -0.088163 1.054331 1.508180 11 6 0 1.450360 -0.697877 -0.257368 12 1 0 1.998451 -1.258396 0.514378 13 1 0 1.288014 -1.237514 -1.201374 14 6 0 1.458586 0.685118 -0.246361 15 1 0 1.309496 1.242078 -1.183094 16 1 0 2.006127 1.225514 0.540136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735198 3.8631287 2.4555481 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 142.2055770446 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) = 0.111660388344 A.U. after 13 cycles Convg = 0.6298D-08 -V/T = 1.0052 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 -0.000411110 -0.000442296 -0.000406280 2 1 0.000077858 -0.000026945 -0.000039699 3 6 0.000549436 0.000593805 0.000255704 4 1 -0.000018213 0.000025261 0.000055424 5 6 -0.000741349 -0.000452078 0.000421125 6 1 -0.000034729 0.000196886 -0.000005783 7 1 -0.000010396 0.000053805 -0.000001762 8 6 0.000091393 -0.000028794 0.000385563 9 1 0.000019649 -0.000027107 0.000040647 10 1 -0.000060320 0.000161191 -0.000071933 11 6 0.000707514 0.000321650 -0.000016612 12 1 0.000196362 -0.000148873 -0.000116841 13 1 0.000043609 0.000237493 -0.000023344 14 6 -0.000335612 -0.000384534 -0.000731518 15 1 0.000001477 -0.000086971 0.000164032 16 1 -0.000075569 0.000007507 0.000091276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741349 RMS 0.000289160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000891010 RMS 0.000194604 Search for a saddle point. Step number 22 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15331 0.00524 0.01062 0.01801 0.01881 Eigenvalues --- 0.02128 0.02437 0.03260 0.03592 0.03775 Eigenvalues --- 0.03995 0.04605 0.04859 0.07163 0.07552 Eigenvalues --- 0.07581 0.08358 0.08809 0.09541 0.10103 Eigenvalues --- 0.11392 0.11689 0.12171 0.12533 0.15002 Eigenvalues --- 0.15656 0.17625 0.20008 0.32803 0.33928 Eigenvalues --- 0.36250 0.36565 0.37308 0.38119 0.38769 Eigenvalues --- 0.39233 0.39558 0.40583 0.48065 0.74829 Eigenvalues --- 0.76293 0.82880 Eigenvectors required to have negative eigenvalues: A26 A18 A22 D12 A11 1 0.30390 -0.29640 0.28312 0.28302 -0.26043 D15 D8 R12 D25 D5 1 0.24455 -0.23079 0.20498 0.19967 -0.19414 RFO step: Lambda0=7.357254571D-06 Lambda=-1.76380521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00604753 RMS(Int)= 0.00002212 Iteration 2 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00001 0.00000 -0.00002 -0.00002 2.08217 R2 2.64121 -0.00089 0.00000 -0.00054 -0.00054 2.64067 R3 2.61195 -0.00003 0.00000 -0.00045 -0.00045 2.61151 R4 2.08219 -0.00003 0.00000 0.00000 0.00000 2.08219 R5 2.61219 0.00006 0.00000 -0.00065 -0.00065 2.61155 R6 2.08068 0.00001 0.00000 -0.00064 -0.00064 2.08004 R7 2.07630 0.00003 0.00000 0.00019 0.00019 2.07649 R8 4.54787 -0.00022 0.00000 -0.00845 -0.00845 4.53942 R9 4.48129 -0.00045 0.00000 -0.00451 -0.00450 4.47678 R10 2.07681 -0.00001 0.00000 -0.00015 -0.00015 2.07666 R11 2.08064 -0.00005 0.00000 -0.00010 -0.00010 2.08054 R12 4.52725 0.00010 0.00000 0.01000 0.00999 4.53725 R13 4.47477 -0.00023 0.00000 0.00345 0.00345 4.47822 R14 2.07885 0.00006 0.00000 0.00018 0.00018 2.07903 R15 2.07759 0.00008 0.00000 0.00056 0.00057 2.07816 R16 2.61361 0.00053 0.00000 -0.00005 -0.00005 2.61356 R17 2.07861 -0.00035 0.00000 -0.00053 -0.00053 2.07808 R18 2.07905 0.00002 0.00000 0.00009 0.00009 2.07914 A1 2.06605 0.00011 0.00000 0.00034 0.00034 2.06639 A2 2.08806 0.00008 0.00000 0.00010 0.00010 2.08816 A3 2.11539 -0.00019 0.00000 -0.00040 -0.00041 2.11498 A4 2.06642 0.00006 0.00000 -0.00010 -0.00009 2.06633 A5 2.11542 -0.00015 0.00000 -0.00036 -0.00036 2.11505 A6 2.08787 0.00009 0.00000 0.00030 0.00030 2.08818 A7 2.11531 -0.00004 0.00000 0.00059 0.00059 2.11590 A8 2.09516 -0.00006 0.00000 -0.00033 -0.00033 2.09484 A9 1.55717 0.00012 0.00000 0.00613 0.00612 1.56329 A10 2.00304 -0.00001 0.00000 -0.00037 -0.00038 2.00266 A11 2.01765 0.00031 0.00000 -0.00220 -0.00221 2.01544 A12 1.48481 -0.00020 0.00000 -0.00427 -0.00427 1.48055 A13 2.09291 0.00006 0.00000 0.00117 0.00118 2.09408 A14 2.11645 -0.00015 0.00000 -0.00068 -0.00069 2.11576 A15 1.57057 0.00012 0.00000 -0.00459 -0.00460 1.56597 A16 2.00204 0.00003 0.00000 0.00062 0.00062 2.00266 A17 1.47481 -0.00016 0.00000 0.00301 0.00302 1.47783 A18 2.01769 0.00020 0.00000 -0.00041 -0.00042 2.01728 A19 2.01069 0.00016 0.00000 0.00155 0.00155 2.01224 A20 2.09550 -0.00011 0.00000 -0.00094 -0.00094 2.09455 A21 2.09270 -0.00002 0.00000 0.00148 0.00148 2.09418 A22 1.07703 -0.00043 0.00000 0.00366 0.00364 1.08067 A23 2.09294 0.00018 0.00000 0.00096 0.00097 2.09391 A24 2.09418 -0.00010 0.00000 -0.00011 -0.00011 2.09407 A25 2.01257 -0.00009 0.00000 -0.00010 -0.00010 2.01246 A26 1.08234 -0.00046 0.00000 -0.00213 -0.00215 1.08019 D1 0.00195 -0.00003 0.00000 -0.00202 -0.00202 -0.00007 D2 -2.96328 -0.00008 0.00000 -0.00108 -0.00108 -2.96436 D3 2.96584 0.00003 0.00000 -0.00177 -0.00178 2.96406 D4 0.00060 -0.00002 0.00000 -0.00083 -0.00083 -0.00022 D5 -2.71941 0.00026 0.00000 0.00133 0.00133 -2.71808 D6 0.00937 -0.00003 0.00000 0.00093 0.00094 0.01030 D7 1.47286 -0.00019 0.00000 -0.00042 -0.00041 1.47244 D8 0.60209 0.00019 0.00000 0.00106 0.00106 0.60315 D9 -2.95232 -0.00010 0.00000 0.00066 0.00066 -2.95166 D10 -1.48883 -0.00026 0.00000 -0.00069 -0.00069 -1.48951 D11 2.95031 0.00009 0.00000 0.00111 0.00110 2.95141 D12 -0.61026 -0.00006 0.00000 0.00434 0.00434 -0.60592 D13 1.49044 0.00021 0.00000 0.00036 0.00036 1.49080 D14 -0.01279 0.00005 0.00000 0.00211 0.00210 -0.01069 D15 2.70983 -0.00011 0.00000 0.00534 0.00534 2.71517 D16 -1.47266 0.00017 0.00000 0.00136 0.00136 -1.47130 D17 1.95351 0.00005 0.00000 -0.00760 -0.00760 1.94590 D18 -0.22127 -0.00007 0.00000 -0.01110 -0.01110 -0.23237 D19 -2.23096 -0.00001 0.00000 -0.00831 -0.00832 -2.23928 D20 -1.93616 -0.00001 0.00000 -0.00719 -0.00719 -1.94335 D21 2.25143 -0.00008 0.00000 -0.00871 -0.00871 2.24272 D22 0.24770 -0.00005 0.00000 -0.01081 -0.01081 0.23689 D23 1.58523 -0.00019 0.00000 -0.00429 -0.00429 1.58094 D24 -1.98542 -0.00016 0.00000 0.00051 0.00052 -1.98490 D25 2.68443 0.00010 0.00000 0.01053 0.01053 2.69497 D26 -0.00971 0.00013 0.00000 0.00865 0.00865 -0.00106 D27 -0.00722 0.00000 0.00000 0.00485 0.00485 -0.00237 D28 -2.70136 0.00004 0.00000 0.00297 0.00296 -2.69840 D29 1.98578 0.00003 0.00000 -0.00093 -0.00095 1.98484 D30 -1.58325 -0.00001 0.00000 0.00084 0.00083 -1.58242 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.023283 0.001800 NO RMS Displacement 0.006049 0.001200 NO Predicted change in Energy=-5.149700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.443718 2.747085 -1.696074 2 1 0 4.437471 3.767032 -2.112865 3 6 0 3.621524 1.783219 -2.285684 4 1 0 2.998635 2.080401 -3.144617 5 6 0 5.087777 2.502167 -0.498163 6 1 0 5.459065 1.497419 -0.244803 7 1 0 5.581835 3.323931 0.038531 8 6 0 3.423798 0.551157 -1.691737 9 1 0 2.641848 -0.121820 -2.070272 10 1 0 4.228941 0.052390 -1.130377 11 6 0 3.398420 2.141863 0.730208 12 1 0 4.060085 1.866576 1.564954 13 1 0 3.117818 3.204158 0.683711 14 6 0 2.586302 1.186212 0.147120 15 1 0 1.659144 1.488969 -0.360818 16 1 0 2.602873 0.150374 0.517633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101837 0.000000 3 C 1.397384 2.152010 0.000000 4 H 2.151978 2.445298 1.101850 0.000000 5 C 1.381951 2.151754 2.421160 3.397958 0.000000 6 H 2.167668 3.111986 2.761057 3.847402 1.100711 7 H 2.153350 2.476774 3.408605 4.283890 1.098831 8 C 2.421231 3.398049 1.381972 2.151793 2.828407 9 H 3.408428 4.283602 2.152985 2.476145 3.916555 10 H 2.761798 3.848030 2.167824 3.111856 2.671834 11 C 2.710311 3.435675 3.045325 3.895879 2.119585 12 H 3.399526 4.156983 3.876429 4.832438 2.390937 13 H 2.762300 3.143111 3.330179 3.991632 2.402156 14 C 3.046914 3.898075 2.710468 3.435858 2.899225 15 H 3.334609 3.997291 2.764530 3.145403 3.577842 16 H 3.877128 4.833786 3.400356 4.158570 3.568966 6 7 8 9 10 6 H 0.000000 7 H 1.852430 0.000000 8 C 2.670457 3.916533 0.000000 9 H 3.727061 4.996376 1.098923 0.000000 10 H 2.094171 3.728223 1.100977 1.852733 0.000000 11 C 2.369011 2.577403 2.897725 3.679586 2.918465 12 H 2.317033 2.601841 3.569486 4.379496 3.253397 13 H 3.042455 2.549899 3.574184 4.344318 3.802518 14 C 2.916028 3.681692 2.118039 2.575045 2.369771 15 H 3.801701 4.349031 2.401008 2.546091 3.042998 16 H 3.248641 4.378952 2.390786 2.602472 2.317247 11 12 13 14 15 11 C 0.000000 12 H 1.100175 0.000000 13 H 1.099713 1.858381 0.000000 14 C 1.383039 2.155269 2.154657 0.000000 15 H 2.154458 3.100919 2.482064 1.099675 0.000000 16 H 2.155020 2.483083 3.101346 1.100234 1.858531 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 -1.259158 -0.691183 -0.286672 2 1 0 -1.849822 -1.211557 -1.057626 3 6 0 -1.250068 0.706172 -0.287067 4 1 0 -1.833888 1.233689 -1.058399 5 6 0 -0.392678 -1.412068 0.512905 6 1 0 -0.095798 -1.046032 1.507614 7 1 0 -0.288070 -2.496782 0.371896 8 6 0 -0.374487 1.416280 0.512276 9 1 0 -0.256179 2.499492 0.369842 10 1 0 -0.084620 1.048109 1.508558 11 6 0 1.450931 -0.700049 -0.253107 12 1 0 1.993053 -1.255006 0.526964 13 1 0 1.290154 -1.247294 -1.193342 14 6 0 1.460062 0.682959 -0.251111 15 1 0 1.308751 1.234698 -1.190245 16 1 0 2.008800 1.228023 0.531390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759203 3.8600344 2.4551185 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 142.2060266233 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) = 0.111655047708 A.U. after 11 cycles Convg = 0.5614D-08 -V/T = 1.0052 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 -0.000013595 0.000010500 -0.000007536 2 1 0.000030395 -0.000004011 -0.000019648 3 6 0.000021709 0.000107981 -0.000038365 4 1 0.000010048 -0.000011233 -0.000005163 5 6 -0.000175481 -0.000076704 0.000059347 6 1 0.000054728 -0.000024059 0.000007702 7 1 -0.000019894 0.000029566 -0.000004458 8 6 0.000036010 -0.000091940 0.000130117 9 1 0.000019770 -0.000008296 0.000009969 10 1 -0.000130065 0.000062580 -0.000023035 11 6 0.000147256 0.000122798 -0.000068172 12 1 -0.000002414 -0.000009188 0.000003871 13 1 -0.000006100 -0.000047111 0.000066662 14 6 0.000082185 -0.000034047 -0.000137842 15 1 -0.000022778 -0.000043908 0.000024823 16 1 -0.000031775 0.000017070 0.000001728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175481 RMS 0.000062709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106017 RMS 0.000037404 Search for a saddle point. Step number 23 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.15021 0.00442 0.01074 0.01815 0.01887 Eigenvalues --- 0.02087 0.02419 0.03195 0.03598 0.03632 Eigenvalues --- 0.03987 0.04613 0.04793 0.07167 0.07514 Eigenvalues --- 0.07581 0.08353 0.08837 0.09494 0.10081 Eigenvalues --- 0.11411 0.11688 0.12169 0.12563 0.15005 Eigenvalues --- 0.15619 0.17628 0.20012 0.32850 0.33927 Eigenvalues --- 0.36244 0.36568 0.37317 0.38119 0.38768 Eigenvalues --- 0.39231 0.39562 0.40597 0.48139 0.74845 Eigenvalues --- 0.76300 0.82876 Eigenvectors required to have negative eigenvalues: A26 A18 A22 D12 A11 1 0.29421 -0.28357 0.27591 0.27073 -0.25601 D15 D8 R12 R9 R13 1 0.23515 -0.23020 0.22181 0.20943 0.19728 RFO step: Lambda0=2.874913481D-07 Lambda=-6.78840665D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134740 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64067 -0.00004 0.00000 0.00028 0.00028 2.64095 R3 2.61151 0.00001 0.00000 -0.00015 -0.00015 2.61136 R4 2.08219 0.00000 0.00000 -0.00003 -0.00003 2.08216 R5 2.61155 0.00007 0.00000 -0.00013 -0.00013 2.61141 R6 2.08004 0.00007 0.00000 0.00012 0.00012 2.08016 R7 2.07649 0.00001 0.00000 0.00007 0.00007 2.07656 R8 4.53942 -0.00003 0.00000 -0.00132 -0.00132 4.53809 R9 4.47678 -0.00006 0.00000 -0.00095 -0.00095 4.47583 R10 2.07666 -0.00001 0.00000 -0.00006 -0.00006 2.07660 R11 2.08054 -0.00009 0.00000 -0.00024 -0.00024 2.08030 R12 4.53725 0.00000 0.00000 0.00227 0.00227 4.53952 R13 4.47822 -0.00010 0.00000 0.00025 0.00025 4.47847 R14 2.07903 0.00000 0.00000 0.00004 0.00004 2.07907 R15 2.07816 -0.00008 0.00000 -0.00032 -0.00032 2.07783 R16 2.61356 0.00007 0.00000 -0.00012 -0.00012 2.61345 R17 2.07808 -0.00002 0.00000 0.00001 0.00001 2.07809 R18 2.07914 -0.00002 0.00000 -0.00004 -0.00004 2.07911 A1 2.06639 0.00002 0.00000 -0.00009 -0.00009 2.06631 A2 2.08816 0.00001 0.00000 0.00009 0.00009 2.08825 A3 2.11498 -0.00003 0.00000 0.00008 0.00008 2.11505 A4 2.06633 0.00003 0.00000 0.00005 0.00005 2.06638 A5 2.11505 -0.00006 0.00000 -0.00010 -0.00010 2.11495 A6 2.08818 0.00002 0.00000 0.00008 0.00008 2.08826 A7 2.11590 0.00001 0.00000 0.00019 0.00019 2.11609 A8 2.09484 -0.00004 0.00000 -0.00028 -0.00028 2.09456 A9 1.56329 0.00005 0.00000 0.00166 0.00166 1.56495 A10 2.00266 0.00001 0.00000 0.00006 0.00006 2.00272 A11 2.01544 0.00005 0.00000 -0.00045 -0.00045 2.01499 A12 1.48055 -0.00005 0.00000 -0.00136 -0.00136 1.47918 A13 2.09408 0.00002 0.00000 0.00020 0.00020 2.09428 A14 2.11576 -0.00001 0.00000 0.00017 0.00017 2.11593 A15 1.56597 0.00001 0.00000 -0.00105 -0.00105 1.56492 A16 2.00266 -0.00002 0.00000 0.00000 0.00000 2.00267 A17 1.47783 0.00000 0.00000 0.00106 0.00106 1.47889 A18 2.01728 0.00002 0.00000 -0.00081 -0.00081 2.01647 A19 2.01224 0.00000 0.00000 -0.00031 -0.00031 2.01193 A20 2.09455 -0.00001 0.00000 -0.00019 -0.00019 2.09437 A21 2.09418 -0.00001 0.00000 0.00034 0.00034 2.09452 A22 1.08067 -0.00011 0.00000 0.00027 0.00027 1.08094 A23 2.09391 0.00003 0.00000 0.00024 0.00024 2.09415 A24 2.09407 -0.00001 0.00000 0.00015 0.00015 2.09422 A25 2.01246 -0.00003 0.00000 -0.00018 -0.00018 2.01228 A26 1.08019 -0.00006 0.00000 -0.00003 -0.00003 1.08016 D1 -0.00007 -0.00001 0.00000 0.00008 0.00008 0.00001 D2 -2.96436 -0.00001 0.00000 -0.00010 -0.00010 -2.96446 D3 2.96406 0.00000 0.00000 0.00056 0.00056 2.96462 D4 -0.00022 0.00000 0.00000 0.00037 0.00037 0.00015 D5 -2.71808 0.00007 0.00000 0.00052 0.00052 -2.71756 D6 0.01030 0.00000 0.00000 0.00044 0.00044 0.01074 D7 1.47244 -0.00003 0.00000 -0.00015 -0.00015 1.47229 D8 0.60315 0.00006 0.00000 0.00006 0.00006 0.60321 D9 -2.95166 -0.00001 0.00000 -0.00002 -0.00002 -2.95168 D10 -1.48951 -0.00004 0.00000 -0.00061 -0.00061 -1.49013 D11 2.95141 0.00001 0.00000 -0.00018 -0.00018 2.95123 D12 -0.60592 -0.00002 0.00000 0.00088 0.00088 -0.60504 D13 1.49080 0.00000 0.00000 -0.00078 -0.00078 1.49002 D14 -0.01069 0.00000 0.00000 -0.00036 -0.00036 -0.01105 D15 2.71517 -0.00003 0.00000 0.00070 0.00070 2.71586 D16 -1.47130 0.00000 0.00000 -0.00096 -0.00096 -1.47226 D17 1.94590 0.00003 0.00000 -0.00175 -0.00175 1.94415 D18 -0.23237 -0.00002 0.00000 -0.00278 -0.00278 -0.23515 D19 -2.23928 -0.00001 0.00000 -0.00213 -0.00213 -2.24141 D20 -1.94335 0.00002 0.00000 -0.00127 -0.00127 -1.94462 D21 2.24272 0.00000 0.00000 -0.00152 -0.00152 2.24120 D22 0.23689 0.00002 0.00000 -0.00194 -0.00194 0.23496 D23 1.58094 0.00001 0.00000 0.00056 0.00056 1.58150 D24 -1.98490 -0.00002 0.00000 0.00011 0.00011 -1.98478 D25 2.69497 -0.00001 0.00000 0.00132 0.00132 2.69628 D26 -0.00106 0.00002 0.00000 0.00083 0.00083 -0.00024 D27 -0.00237 0.00003 0.00000 0.00181 0.00181 -0.00057 D28 -2.69840 0.00005 0.00000 0.00132 0.00132 -2.69708 D29 1.98484 0.00006 0.00000 0.00015 0.00015 1.98498 D30 -1.58242 0.00004 0.00000 0.00069 0.00069 -1.58173 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004951 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-1.956465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.443205 2.747095 -1.696297 2 1 0 4.436699 3.766919 -2.113390 3 6 0 3.621621 1.782663 -2.286179 4 1 0 2.999107 2.079326 -3.145542 5 6 0 5.087187 2.502609 -0.498345 6 1 0 5.459216 1.498125 -0.244746 7 1 0 5.580580 3.324911 0.038212 8 6 0 3.424272 0.550713 -1.692039 9 1 0 2.642777 -0.122803 -2.070461 10 1 0 4.228967 0.052771 -1.129560 11 6 0 3.399070 2.141360 0.730901 12 1 0 4.060822 1.864351 1.565037 13 1 0 3.119493 3.203831 0.686331 14 6 0 2.585882 1.187124 0.147134 15 1 0 1.659332 1.491136 -0.361171 16 1 0 2.601028 0.151003 0.516862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397530 2.152087 0.000000 4 H 2.152126 2.445399 1.101834 0.000000 5 C 1.381874 2.151740 2.421272 3.398073 0.000000 6 H 2.167765 3.112041 2.761370 3.847668 1.100775 7 H 2.153141 2.476536 3.408642 4.283897 1.098868 8 C 2.421226 3.398018 1.381901 2.151766 2.828443 9 H 3.408497 4.283682 2.153014 2.476316 3.916564 10 H 2.761606 3.847853 2.167756 3.111860 2.671456 11 C 2.710797 3.436438 3.046468 3.897516 2.119265 12 H 3.400257 4.158349 3.877039 4.833529 2.391305 13 H 2.763646 3.144923 3.332816 3.995279 2.401455 14 C 3.046539 3.897542 2.710800 3.436349 2.898909 15 H 3.333158 3.995400 2.764276 3.145423 3.576602 16 H 3.877033 4.833504 3.400142 4.158137 3.569549 6 7 8 9 10 6 H 0.000000 7 H 1.852550 0.000000 8 C 2.670813 3.916581 0.000000 9 H 3.727327 4.996390 1.098891 0.000000 10 H 2.094148 3.727928 1.100847 1.852599 0.000000 11 C 2.368510 2.576741 2.898522 3.680495 2.917576 12 H 2.316234 2.602708 3.569227 4.379095 3.251299 13 H 3.041486 2.547876 3.576110 4.346682 3.802311 14 C 2.916563 3.681062 2.119073 2.576213 2.369902 15 H 3.801673 4.347231 2.402210 2.548261 3.043409 16 H 3.250234 4.379558 2.390971 2.602106 2.317443 11 12 13 14 15 11 C 0.000000 12 H 1.100196 0.000000 13 H 1.099542 1.858071 0.000000 14 C 1.382978 2.155118 2.154665 0.000000 15 H 2.154554 3.101084 2.482469 1.099678 0.000000 16 H 2.155042 2.482988 3.101174 1.100215 1.858410 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 -1.255243 -0.697935 -0.286901 2 1 0 -1.843132 -1.221406 -1.057884 3 6 0 -1.254326 0.699594 -0.286818 4 1 0 -1.841507 1.223992 -1.057702 5 6 0 -0.384772 -1.414063 0.512484 6 1 0 -0.090076 -1.046875 1.507489 7 1 0 -0.274078 -2.498128 0.370850 8 6 0 -0.382726 1.414379 0.512587 9 1 0 -0.270438 2.498261 0.370628 10 1 0 -0.089806 1.047273 1.508225 11 6 0 1.455325 -0.692364 -0.252027 12 1 0 2.000327 -1.242717 0.529328 13 1 0 1.298892 -1.242242 -1.191259 14 6 0 1.456237 0.690614 -0.252167 15 1 0 1.301010 1.240226 -1.191912 16 1 0 2.001838 1.240271 0.529287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759597 3.8591026 2.4546357 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 142.2020989614 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) = 0.111654845860 A.U. after 11 cycles Convg = 0.7959D-08 -V/T = 1.0052 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 -0.000024982 -0.000042981 -0.000057184 2 1 0.000014827 -0.000003892 -0.000004869 3 6 0.000048045 0.000070653 0.000045421 4 1 0.000001679 -0.000000151 0.000000365 5 6 -0.000054104 -0.000049019 0.000016514 6 1 0.000032455 0.000013442 -0.000009173 7 1 -0.000005794 0.000005825 -0.000001997 8 6 0.000016683 -0.000010310 0.000018100 9 1 0.000002293 -0.000005242 0.000006232 10 1 -0.000076558 0.000031835 0.000020666 11 6 0.000017354 -0.000040921 -0.000011716 12 1 0.000017180 -0.000015999 -0.000008881 13 1 -0.000045475 0.000063765 0.000023797 14 6 0.000050442 0.000015856 -0.000029417 15 1 0.000012645 -0.000039126 0.000004681 16 1 -0.000006691 0.000006265 -0.000012541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076558 RMS 0.000030789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084985 RMS 0.000018777 Search for a saddle point. Step number 24 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.14776 0.00568 0.01042 0.01607 0.01874 Eigenvalues --- 0.02037 0.02407 0.03076 0.03548 0.03606 Eigenvalues --- 0.04001 0.04540 0.04738 0.07167 0.07382 Eigenvalues --- 0.07578 0.08365 0.08866 0.09421 0.10064 Eigenvalues --- 0.11447 0.11695 0.12170 0.12620 0.15005 Eigenvalues --- 0.15470 0.17557 0.20019 0.32906 0.33932 Eigenvalues --- 0.36167 0.36562 0.37332 0.38118 0.38763 Eigenvalues --- 0.39218 0.39564 0.40615 0.48256 0.74876 Eigenvalues --- 0.76300 0.82864 Eigenvectors required to have negative eigenvalues: A26 A22 A18 A11 D12 1 0.28707 0.28182 -0.26928 -0.26364 0.25636 D8 D15 R9 R8 D28 1 -0.23918 0.22497 0.22484 0.21829 -0.20943 RFO step: Lambda0=2.285153938D-08 Lambda=-2.13885609D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033205 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08217 R2 2.64095 -0.00008 0.00000 -0.00016 -0.00016 2.64079 R3 2.61136 0.00000 0.00000 -0.00002 -0.00002 2.61134 R4 2.08216 0.00000 0.00000 0.00002 0.00002 2.08219 R5 2.61141 0.00002 0.00000 -0.00009 -0.00009 2.61132 R6 2.08016 0.00000 0.00000 -0.00009 -0.00009 2.08007 R7 2.07656 0.00000 0.00000 0.00003 0.00003 2.07659 R8 4.53809 0.00003 0.00000 -0.00031 -0.00031 4.53778 R9 4.47583 -0.00002 0.00000 -0.00005 -0.00005 4.47578 R10 2.07660 0.00000 0.00000 -0.00002 -0.00002 2.07658 R11 2.08030 -0.00003 0.00000 -0.00008 -0.00008 2.08022 R12 4.53952 -0.00001 0.00000 0.00038 0.00038 4.53990 R13 4.47847 -0.00006 0.00000 -0.00050 -0.00050 4.47796 R14 2.07907 0.00001 0.00000 0.00005 0.00005 2.07912 R15 2.07783 0.00005 0.00000 0.00012 0.00012 2.07795 R16 2.61345 -0.00001 0.00000 -0.00008 -0.00008 2.61337 R17 2.07809 -0.00002 0.00000 -0.00007 -0.00007 2.07802 R18 2.07911 -0.00001 0.00000 0.00000 0.00000 2.07911 A1 2.06631 0.00001 0.00000 0.00007 0.00007 2.06638 A2 2.08825 0.00000 0.00000 -0.00001 -0.00001 2.08823 A3 2.11505 -0.00002 0.00000 -0.00006 -0.00006 2.11500 A4 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A5 2.11495 0.00000 0.00000 0.00011 0.00011 2.11506 A6 2.08826 0.00000 0.00000 -0.00006 -0.00006 2.08820 A7 2.11609 0.00000 0.00000 -0.00006 -0.00006 2.11603 A8 2.09456 -0.00001 0.00000 -0.00014 -0.00014 2.09442 A9 1.56495 0.00002 0.00000 0.00059 0.00059 1.56553 A10 2.00272 0.00000 0.00000 -0.00001 -0.00001 2.00270 A11 2.01499 0.00002 0.00000 0.00029 0.00029 2.01528 A12 1.47918 -0.00002 0.00000 -0.00043 -0.00043 1.47876 A13 2.09428 0.00001 0.00000 0.00020 0.00020 2.09448 A14 2.11593 0.00000 0.00000 0.00010 0.00010 2.11603 A15 1.56492 0.00002 0.00000 -0.00004 -0.00004 1.56487 A16 2.00267 -0.00001 0.00000 0.00005 0.00005 2.00271 A17 1.47889 -0.00001 0.00000 0.00001 0.00001 1.47890 A18 2.01647 -0.00001 0.00000 -0.00079 -0.00079 2.01567 A19 2.01193 0.00002 0.00000 0.00021 0.00021 2.01214 A20 2.09437 -0.00001 0.00000 -0.00017 -0.00017 2.09419 A21 2.09452 -0.00001 0.00000 0.00007 0.00007 2.09458 A22 1.08094 -0.00004 0.00000 -0.00015 -0.00015 1.08079 A23 2.09415 0.00002 0.00000 0.00023 0.00023 2.09438 A24 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A25 2.01228 -0.00001 0.00000 0.00001 0.00001 2.01230 A26 1.08016 -0.00002 0.00000 0.00032 0.00032 1.08048 D1 0.00001 0.00000 0.00000 -0.00034 -0.00034 -0.00034 D2 -2.96446 0.00000 0.00000 -0.00052 -0.00052 -2.96498 D3 2.96462 0.00000 0.00000 -0.00032 -0.00032 2.96430 D4 0.00015 0.00000 0.00000 -0.00049 -0.00049 -0.00034 D5 -2.71756 0.00003 0.00000 0.00091 0.00091 -2.71665 D6 0.01074 0.00000 0.00000 0.00031 0.00031 0.01105 D7 1.47229 -0.00001 0.00000 0.00017 0.00017 1.47246 D8 0.60321 0.00003 0.00000 0.00088 0.00088 0.60408 D9 -2.95168 0.00000 0.00000 0.00028 0.00028 -2.95140 D10 -1.49013 -0.00001 0.00000 0.00014 0.00014 -1.48999 D11 2.95123 0.00000 0.00000 -0.00007 -0.00007 2.95116 D12 -0.60504 0.00000 0.00000 0.00091 0.00092 -0.60413 D13 1.49002 0.00000 0.00000 -0.00005 -0.00005 1.48997 D14 -0.01105 0.00000 0.00000 -0.00025 -0.00025 -0.01130 D15 2.71586 0.00000 0.00000 0.00073 0.00073 2.71660 D16 -1.47226 0.00000 0.00000 -0.00023 -0.00023 -1.47249 D17 1.94415 0.00001 0.00000 -0.00015 -0.00015 1.94400 D18 -0.23515 -0.00001 0.00000 -0.00051 -0.00051 -0.23565 D19 -2.24141 -0.00001 0.00000 -0.00032 -0.00032 -2.24174 D20 -1.94462 0.00001 0.00000 0.00014 0.00014 -1.94448 D21 2.24120 0.00000 0.00000 -0.00007 -0.00007 2.24113 D22 0.23496 0.00002 0.00000 -0.00003 -0.00003 0.23492 D23 1.58150 -0.00001 0.00000 -0.00030 -0.00030 1.58120 D24 -1.98478 0.00000 0.00000 -0.00009 -0.00009 -1.98488 D25 2.69628 0.00002 0.00000 0.00091 0.00091 2.69719 D26 -0.00024 0.00001 0.00000 0.00023 0.00023 0.00000 D27 -0.00057 0.00001 0.00000 0.00059 0.00059 0.00003 D28 -2.69708 0.00000 0.00000 -0.00008 -0.00008 -2.69716 D29 1.98498 0.00001 0.00000 -0.00017 -0.00017 1.98481 D30 -1.58173 0.00002 0.00000 0.00047 0.00047 -1.58126 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-9.551875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R8 R(5,13) 2.4015 -DE/DX = 0.0 ! ! R9 R(6,11) 2.3685 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(8,15) 2.4022 -DE/DX = 0.0 ! ! R13 R(10,14) 2.3699 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0995 -DE/DX = 0.0 ! ! R16 R(11,14) 1.383 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3906 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6477 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1836 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3946 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1778 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6483 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.2429 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.0094 -DE/DX = 0.0 ! ! A9 A(1,5,13) 89.6648 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7473 -DE/DX = 0.0 ! ! A11 A(6,5,13) 115.4504 -DE/DX = 0.0 ! ! A12 A(7,5,13) 84.751 -DE/DX = 0.0 ! ! A13 A(3,8,9) 119.9935 -DE/DX = 0.0 ! ! A14 A(3,8,10) 121.2339 -DE/DX = 0.0 ! ! A15 A(3,8,15) 89.6631 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7443 -DE/DX = 0.0 ! ! A17 A(9,8,15) 84.7341 -DE/DX = 0.0 ! ! A18 A(10,8,15) 115.535 -DE/DX = 0.0 ! ! A19 A(12,11,13) 115.275 -DE/DX = 0.0 ! ! A20 A(12,11,14) 119.9984 -DE/DX = 0.0 ! ! A21 A(13,11,14) 120.0069 -DE/DX = 0.0 ! ! A22 A(5,13,11) 61.9334 -DE/DX = 0.0 ! ! A23 A(11,14,15) 119.9859 -DE/DX = 0.0 ! ! A24 A(11,14,16) 119.9898 -DE/DX = 0.0 ! ! A25 A(15,14,16) 115.2952 -DE/DX = 0.0 ! ! A26 A(8,15,14) 61.8886 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8511 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.86 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0086 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -155.7046 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.6154 -DE/DX = 0.0 ! ! D7 D(2,1,5,13) 84.3562 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 34.5613 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -169.1188 -DE/DX = 0.0 ! ! D10 D(3,1,5,13) -85.378 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 169.0931 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -34.6663 -DE/DX = 0.0 ! ! D13 D(1,3,8,15) 85.3717 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -0.6331 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 155.6076 -DE/DX = 0.0 ! ! D16 D(4,3,8,15) -84.3544 -DE/DX = 0.0 ! ! D17 D(1,5,13,11) 111.3915 -DE/DX = 0.0 ! ! D18 D(6,5,13,11) -13.4728 -DE/DX = 0.0 ! ! D19 D(7,5,13,11) -128.4235 -DE/DX = 0.0 ! ! D20 D(3,8,15,14) -111.4185 -DE/DX = 0.0 ! ! D21 D(9,8,15,14) 128.4113 -DE/DX = 0.0 ! ! D22 D(10,8,15,14) 13.4619 -DE/DX = 0.0 ! ! D23 D(12,11,13,5) 90.6132 -DE/DX = 0.0 ! ! D24 D(14,11,13,5) -113.7198 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 154.4856 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) -0.0135 -DE/DX = 0.0 ! ! D27 D(13,11,14,15) -0.0324 -DE/DX = 0.0 ! ! D28 D(13,11,14,16) -154.5315 -DE/DX = 0.0 ! ! D29 D(11,14,15,8) 113.7311 -DE/DX = 0.0 ! ! D30 D(16,14,15,8) -90.6264 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.443205 2.747095 -1.696297 2 1 0 4.436699 3.766919 -2.113390 3 6 0 3.621621 1.782663 -2.286179 4 1 0 2.999107 2.079326 -3.145542 5 6 0 5.087187 2.502609 -0.498345 6 1 0 5.459216 1.498125 -0.244746 7 1 0 5.580580 3.324911 0.038212 8 6 0 3.424272 0.550713 -1.692039 9 1 0 2.642777 -0.122803 -2.070461 10 1 0 4.228967 0.052771 -1.129560 11 6 0 3.399070 2.141360 0.730901 12 1 0 4.060822 1.864351 1.565037 13 1 0 3.119493 3.203831 0.686331 14 6 0 2.585882 1.187124 0.147134 15 1 0 1.659332 1.491136 -0.361171 16 1 0 2.601028 0.151003 0.516862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397530 2.152087 0.000000 4 H 2.152126 2.445399 1.101834 0.000000 5 C 1.381874 2.151740 2.421272 3.398073 0.000000 6 H 2.167765 3.112041 2.761370 3.847668 1.100775 7 H 2.153141 2.476536 3.408642 4.283897 1.098868 8 C 2.421226 3.398018 1.381901 2.151766 2.828443 9 H 3.408497 4.283682 2.153014 2.476316 3.916564 10 H 2.761606 3.847853 2.167756 3.111860 2.671456 11 C 2.710797 3.436438 3.046468 3.897516 2.119265 12 H 3.400257 4.158349 3.877039 4.833529 2.391305 13 H 2.763646 3.144923 3.332816 3.995279 2.401455 14 C 3.046539 3.897542 2.710800 3.436349 2.898909 15 H 3.333158 3.995400 2.764276 3.145423 3.576602 16 H 3.877033 4.833504 3.400142 4.158137 3.569549 6 7 8 9 10 6 H 0.000000 7 H 1.852550 0.000000 8 C 2.670813 3.916581 0.000000 9 H 3.727327 4.996390 1.098891 0.000000 10 H 2.094148 3.727928 1.100847 1.852599 0.000000 11 C 2.368510 2.576741 2.898522 3.680495 2.917576 12 H 2.316234 2.602708 3.569227 4.379095 3.251299 13 H 3.041486 2.547876 3.576110 4.346682 3.802311 14 C 2.916563 3.681062 2.119073 2.576213 2.369902 15 H 3.801673 4.347231 2.402210 2.548261 3.043409 16 H 3.250234 4.379558 2.390971 2.602106 2.317443 11 12 13 14 15 11 C 0.000000 12 H 1.100196 0.000000 13 H 1.099542 1.858071 0.000000 14 C 1.382978 2.155118 2.154665 0.000000 15 H 2.154554 3.101084 2.482469 1.099678 0.000000 16 H 2.155042 2.482988 3.101174 1.100215 1.858410 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 -1.255243 -0.697935 -0.286901 2 1 0 -1.843132 -1.221406 -1.057884 3 6 0 -1.254326 0.699594 -0.286818 4 1 0 -1.841507 1.223992 -1.057702 5 6 0 -0.384772 -1.414063 0.512484 6 1 0 -0.090076 -1.046875 1.507489 7 1 0 -0.274078 -2.498128 0.370850 8 6 0 -0.382726 1.414379 0.512587 9 1 0 -0.270438 2.498261 0.370628 10 1 0 -0.089806 1.047273 1.508225 11 6 0 1.455325 -0.692364 -0.252027 12 1 0 2.000327 -1.242717 0.529328 13 1 0 1.298892 -1.242242 -1.191259 14 6 0 1.456237 0.690614 -0.252167 15 1 0 1.301010 1.240226 -1.191912 16 1 0 2.001838 1.240271 0.529287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759597 3.8591026 2.4546357 ********************************************************************** 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 -- -1.36477 -1.17074 -1.10551 -0.89140 -0.80924 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58399 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45567 -0.43862 -0.42477 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10686 0.15320 0.15513 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165120 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165199 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169137 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897583 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169062 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897630 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890081 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212192 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895375 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892021 0.000000 0.000000 0.000000 14 C 0.000000 4.212098 0.000000 0.000000 15 H 0.000000 0.000000 0.892011 0.000000 16 H 0.000000 0.000000 0.000000 0.895345 Mulliken atomic charges: 1 1 C -0.165120 2 H 0.121461 3 C -0.165199 4 H 0.121466 5 C -0.169137 6 H 0.109929 7 H 0.102417 8 C -0.169062 9 H 0.102370 10 H 0.109919 11 C -0.212192 12 H 0.104625 13 H 0.107979 14 C -0.212098 15 H 0.107989 16 H 0.104655 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 3 C -0.043733 5 C 0.043209 8 C 0.043226 11 C 0.000412 14 C 0.000545 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0002 Z= 0.1267 Tot= 0.5605 N-N= 1.422020989614D+02 E-N=-2.403720856842D+02 KE=-2.140086203278D+01 1|1|UNPC-CHWS-LAP16|FTS|RAM1|ZDO|C6H10|MW1008|09-Nov-2011|0||# opt=(ca lcfc,ts,noeigen) am1 geom=connectivity||Title Card Required||0,1|C,4.4 432052944,2.7470946281,-1.6962971815|H,4.4366985701,3.7669188829,-2.11 33902366|C,3.6216209065,1.7826633892,-2.2861791984|H,2.9991065629,2.07 93264123,-3.1455422149|C,5.0871865165,2.5026088688,-0.4983447915|H,5.4 592155694,1.4981246755,-0.2447460161|H,5.5805801894,3.3249105741,0.038 2121098|C,3.4242715114,0.5507131667,-1.6920386155|H,2.642776878,-0.122 8026506,-2.0704610463|H,4.2289674821,0.0527707162,-1.1295598311|C,3.39 90700682,2.1413604867,0.7309008462|H,4.0608220312,1.8643512597,1.56503 65772|H,3.119492708,3.2038306441,0.6863308716|C,2.5858815078,1.1871236 526,0.147133822|H,1.6593323275,1.4911358383,-0.3611712418|H,2.60102758 65,0.1510032254,0.516861967||Version=IA32W-G09RevB.01|State=1-A|HF=0.1 116548|RMSD=7.959e-009|RMSF=3.079e-005|Dipole=-0.0491248,-0.0802129,0. 1994423|PG=C01 [X(C6H10)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 15:56:58 2011.