Entering Link 1 = C:\G09W\l1.exe PID= 724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Al der\CYCLOHEXENE_TS_OPTFREQ_BERNY_AM1_2.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.04246 1.43284 0.30266 C 2.22236 0.89152 1.12487 C 1.15043 3.86954 1.16651 C 0.57964 2.71686 0.30949 H 0.54919 0.73671 -0.34309 H -0.2465 2.94426 -0.33135 H 0.42893 4.65679 1.23415 H 2.18392 -0.17755 1.14753 C 1.59848 3.11752 3.16167 H 2.40193 3.75853 2.86423 H 1.2879 3.36742 4.15464 C 2.07753 1.67513 3.16274 H 3.1017 1.65006 2.85397 H 1.98768 1.25895 4.14438 H 3.14372 1.20857 0.68275 H 2.04593 4.24224 0.71477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3649 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1881 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.0829 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5456 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1787 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.1121 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5199 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 126.0925 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.5972 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.3054 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.6157 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 108.7444 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 129.7967 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 109.6157 calculate D2E/DX2 analytically ! ! A8 A(8,2,12) 109.6157 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 111.1895 calculate D2E/DX2 analytically ! ! A10 A(8,2,15) 109.6173 calculate D2E/DX2 analytically ! ! A11 A(12,2,15) 109.6157 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 82.6219 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.5563 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 109.0442 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 128.7068 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 109.5563 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 109.5563 calculate D2E/DX2 analytically ! ! A18 A(7,3,10) 112.7936 calculate D2E/DX2 analytically ! ! A19 A(7,3,16) 109.5569 calculate D2E/DX2 analytically ! ! A20 A(9,3,16) 109.5563 calculate D2E/DX2 analytically ! ! A21 A(10,3,16) 82.0539 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 125.3892 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 117.3054 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 117.3054 calculate D2E/DX2 analytically ! ! A25 A(3,9,11) 135.1951 calculate D2E/DX2 analytically ! ! A26 A(3,9,12) 113.1432 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 109.6334 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 109.394 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 108.2088 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 111.1047 calculate D2E/DX2 analytically ! ! A31 A(2,12,14) 136.1111 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 108.8884 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 110.0785 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 109.6334 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 163.5123 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 43.6911 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 20.731 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) -76.1301 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) -17.3167 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -137.1379 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,13) -160.098 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,15) 103.0409 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.834 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 179.166 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -179.9998 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -38.3919 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) 120.363 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,9) -158.2131 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) 0.5418 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 81.4293 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,14) -119.8158 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -161.2075 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,6) 18.7925 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,1) -41.3123 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,6) 138.6877 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,1) -16.9642 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,6) 163.0359 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,1) 78.5828 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,6) -101.4172 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -121.7016 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 34.1633 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,11) -1.8064 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,12) 154.0585 calculate D2E/DX2 analytically ! ! D31 D(16,3,9,11) 118.4033 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,12) -85.7318 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,2) 2.3139 calculate D2E/DX2 analytically ! ! D34 D(3,9,12,13) 77.6176 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,14) -162.1726 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,2) -75.9511 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -0.6474 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 119.5624 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,2) 164.656 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -120.0403 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 0.1695 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.042456 1.432838 0.302662 2 6 0 2.222363 0.891520 1.124875 3 6 0 1.150425 3.869535 1.166515 4 6 0 0.579641 2.716863 0.309488 5 1 0 0.549187 0.736713 -0.343091 6 1 0 -0.246505 2.944256 -0.331353 7 1 0 0.428926 4.656786 1.234151 8 1 0 2.183919 -0.177550 1.147530 9 6 0 1.598476 3.117518 3.161672 10 1 0 2.401925 3.758532 2.864235 11 1 0 1.287903 3.367419 4.154644 12 6 0 2.077526 1.675132 3.162742 13 1 0 3.101701 1.650063 2.853973 14 1 0 1.987678 1.258950 4.144383 15 1 0 3.143724 1.208568 0.682748 16 1 0 2.045925 4.242239 0.714771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536633 0.000000 3 C 2.587546 3.165338 0.000000 4 C 1.364905 2.587523 1.545621 0.000000 5 H 1.070000 2.231234 3.529160 2.085133 0.000000 6 H 2.085133 3.525569 2.247479 1.070000 2.346595 7 H 3.411442 4.172001 1.070000 2.154302 4.227188 8 H 2.147111 1.070000 4.177004 3.413744 2.393779 9 C 3.364706 3.081046 2.178746 3.055078 4.364928 10 H 3.717347 3.358181 2.112067 3.306437 4.780268 11 H 4.317478 4.022785 3.033140 3.963595 5.262693 12 C 3.051251 2.188133 3.108029 3.386727 3.937932 13 H 3.285859 2.082884 3.403094 3.738082 4.191749 14 H 3.960114 3.050822 4.047697 4.337568 4.741246 15 H 2.147111 1.070000 3.359764 2.998133 2.829596 16 H 3.011564 3.380331 1.070000 2.154302 3.955756 6 7 8 9 10 6 H 0.000000 7 H 2.416561 0.000000 8 H 4.223710 5.143764 0.000000 9 C 3.954136 2.729933 3.906018 0.000000 10 H 4.229540 2.712335 4.299691 1.070000 0.000000 11 H 4.760004 3.305993 4.734172 1.070000 1.749049 12 C 4.384118 3.915049 2.739494 1.519857 2.129530 13 H 4.799137 4.336811 2.663539 2.123155 2.221583 14 H 5.278640 4.737557 3.329139 2.138100 2.838713 15 H 3.941404 4.423164 1.748876 3.489548 3.436782 16 H 2.834496 1.748226 4.443068 2.729933 2.231793 11 12 13 14 15 11 H 0.000000 12 C 2.114524 0.000000 13 H 2.816188 1.070000 0.000000 14 H 2.221583 1.070000 1.749049 0.000000 15 H 4.489852 2.739494 2.216056 3.649917 0.000000 16 H 3.629412 3.547336 3.522814 4.545948 3.226352 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 -1.420318 0.709842 -0.248785 2 6 0 -0.304030 1.582297 0.346161 3 6 0 -0.367892 -1.582349 0.328844 4 6 0 -1.458527 -0.654522 -0.253046 5 1 0 -2.248430 1.225445 -0.688426 6 1 0 -2.314118 -1.120219 -0.695754 7 1 0 -0.475723 -2.564022 -0.082971 8 1 0 -0.385051 2.578721 -0.035249 9 6 0 1.593037 -0.785909 -0.188239 10 1 0 1.631510 -1.119397 0.827736 11 1 0 2.445708 -1.153634 -0.719870 12 6 0 1.630732 0.733092 -0.222589 13 1 0 1.675328 1.101264 0.781085 14 1 0 2.489525 1.067027 -0.766521 15 1 0 -0.390007 1.597749 1.412590 16 1 0 -0.466758 -1.627633 1.393304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0738193 3.2309413 1.9796759 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 137.1638855762 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=883444. SCF Done: E(RAM1) = 0.268972190910 A.U. after 14 cycles Convg = 0.6612D-08 -V/T = 1.0127 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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.02D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.58D-03 Max=3.13D-02 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=6.87D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.03D-04 Max=8.38D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.49D-05 Max=9.39D-05 LinEq1: Iter= 5 NonCon= 15 RMS=1.85D-06 Max=1.11D-05 LinEq1: Iter= 6 NonCon= 0 RMS=2.11D-07 Max=1.35D-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 -- -1.28823 -1.15910 -1.07691 -0.91611 -0.81566 Alpha occ. eigenvalues -- -0.68539 -0.59465 -0.55815 -0.52078 -0.49888 Alpha occ. eigenvalues -- -0.48615 -0.47052 -0.44632 -0.43935 -0.39432 Alpha occ. eigenvalues -- -0.33908 -0.30793 Alpha virt. eigenvalues -- 0.00458 0.02237 0.06818 0.15350 0.15631 Alpha virt. eigenvalues -- 0.16625 0.17323 0.17418 0.18179 0.18430 Alpha virt. eigenvalues -- 0.18504 0.18927 0.19155 0.19160 0.20145 Alpha virt. eigenvalues -- 0.21103 0.21927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169741 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.121746 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120384 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169211 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884691 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883087 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.919681 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.919274 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.174628 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.935767 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890157 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.181523 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.934745 0.000000 0.000000 0.000000 14 H 0.000000 0.886214 0.000000 0.000000 15 H 0.000000 0.000000 0.904341 0.000000 16 H 0.000000 0.000000 0.000000 0.904811 Mulliken atomic charges: 1 1 C -0.169741 2 C -0.121746 3 C -0.120384 4 C -0.169211 5 H 0.115309 6 H 0.116913 7 H 0.080319 8 H 0.080726 9 C -0.174628 10 H 0.064233 11 H 0.109843 12 C -0.181523 13 H 0.065255 14 H 0.113786 15 H 0.095659 16 H 0.095189 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054432 2 C 0.054640 3 C 0.055124 4 C -0.052298 9 C -0.000552 12 C -0.002482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169741 2 C -0.121746 3 C -0.120384 4 C -0.169211 5 H 0.115309 6 H 0.116913 7 H 0.080319 8 H 0.080726 9 C -0.174628 10 H 0.064233 11 H 0.109843 12 C -0.181523 13 H 0.065255 14 H 0.113786 15 H 0.095659 16 H 0.095189 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054432 2 C 0.054640 3 C 0.055124 4 C -0.052298 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.000552 10 H 0.000000 11 H 0.000000 12 C -0.002482 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0813 Y= 0.0145 Z= 0.8149 Tot= 0.8191 N-N= 1.371638855762D+02 E-N=-2.306724809791D+02 KE=-2.112228516563D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.459 0.160 60.372 -10.929 0.353 24.792 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 0.045389130 0.031469510 0.051203261 2 6 -0.095425660 0.039400505 -0.005470813 3 6 -0.047862013 -0.093382683 -0.007381874 4 6 0.057125502 0.005264964 0.055481941 5 1 -0.008469221 -0.019062788 -0.008707562 6 1 -0.018090394 0.010161591 -0.007776795 7 1 -0.016976341 0.014754067 0.016390013 8 1 -0.003002931 -0.023119924 0.015838235 9 6 0.035134504 -0.050036611 -0.068562918 10 1 0.026025221 0.018966125 0.000374243 11 1 -0.039297390 0.014590451 0.006211395 12 6 0.001490345 0.064993690 -0.071170643 13 1 0.033129431 0.000135397 0.001828071 14 1 -0.023559944 -0.033596749 0.004709268 15 1 0.023752171 0.019522700 0.008998366 16 1 0.030637590 -0.000060246 0.008035811 ------------------------------------------------------------------- Cartesian Forces: Max 0.095425660 RMS 0.035871981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072692339 RMS 0.018957584 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04936 -0.01293 -0.00160 -0.00044 0.00574 Eigenvalues --- 0.00955 0.01209 0.01513 0.01777 0.02021 Eigenvalues --- 0.02090 0.02506 0.02793 0.03729 0.03898 Eigenvalues --- 0.04216 0.04413 0.05263 0.05582 0.05782 Eigenvalues --- 0.07495 0.08621 0.09274 0.10352 0.11086 Eigenvalues --- 0.11456 0.11530 0.12725 0.27594 0.29000 Eigenvalues --- 0.32292 0.35748 0.37222 0.38750 0.38772 Eigenvalues --- 0.40364 0.40720 0.41188 0.42856 0.42994 Eigenvalues --- 0.43397 0.67182 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D36 D40 1 0.57228 0.56045 -0.23563 0.22753 -0.17730 D38 R16 A32 A28 D3 1 0.16489 -0.13016 0.11958 0.11842 0.10008 RFO step: Lambda0=5.115744195D-02 Lambda=-1.04160488D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.03441018 RMS(Int)= 0.00161117 Iteration 2 RMS(Cart)= 0.00145002 RMS(Int)= 0.00075898 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00075897 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90381 -0.06859 0.00000 -0.08268 -0.08248 2.82134 R2 2.57930 -0.03613 0.00000 -0.00110 -0.00081 2.57849 R3 2.02201 0.02156 0.00000 0.01598 0.01598 2.03798 R4 2.02201 0.02354 0.00000 0.01244 0.01244 2.03445 R5 4.13497 -0.05811 0.00000 0.20706 0.20528 4.34026 R6 3.93608 -0.00445 0.00000 0.00659 0.00754 3.94362 R7 2.02201 0.02252 0.00000 0.01056 0.01056 2.03256 R8 2.92080 -0.07269 0.00000 -0.07480 -0.07465 2.84615 R9 2.02201 0.02334 0.00000 0.01445 0.01445 2.03646 R10 4.11723 -0.05968 0.00000 -0.03372 -0.03340 4.08383 R11 3.99123 -0.00462 0.00000 -0.00971 -0.00965 3.98157 R12 2.02201 0.02223 0.00000 0.01329 0.01329 2.03530 R13 2.02201 0.02078 0.00000 0.01505 0.01505 2.03706 R14 2.02201 0.02506 0.00000 0.01659 0.01635 2.03836 R15 2.02201 0.02058 0.00000 0.01231 0.01231 2.03431 R16 2.87211 -0.04797 0.00000 -0.07542 -0.07568 2.79644 R17 2.02201 0.02514 0.00000 0.00532 0.00623 2.02824 R18 2.02201 0.01937 0.00000 0.01138 0.01138 2.03338 A1 2.20073 0.00361 0.00000 0.00663 0.00652 2.20725 A2 2.03501 -0.00770 0.00000 -0.00025 -0.00023 2.03477 A3 2.04737 0.00411 0.00000 -0.00622 -0.00620 2.04117 A4 1.91316 0.00341 0.00000 0.02214 0.02120 1.93436 A5 1.89795 -0.00666 0.00000 -0.03069 -0.03045 1.86749 A6 2.26538 0.00198 0.00000 -0.02239 -0.02386 2.24152 A7 1.91316 0.01054 0.00000 0.04513 0.04446 1.95761 A8 1.91316 -0.00788 0.00000 -0.01055 -0.01006 1.90309 A9 1.94062 -0.00579 0.00000 -0.03134 -0.03145 1.90918 A10 1.91318 0.00587 0.00000 0.02106 0.01965 1.93283 A11 1.91316 -0.00538 0.00000 -0.04748 -0.04791 1.86524 A12 1.44202 -0.01696 0.00000 -0.02437 -0.02282 1.41920 A13 1.91212 0.00304 0.00000 0.01220 0.01247 1.92459 A14 1.90318 -0.00517 0.00000 0.01183 0.01262 1.91581 A15 2.24636 0.00232 0.00000 0.01989 0.02041 2.26677 A16 1.91212 0.00982 0.00000 0.01959 0.01885 1.93097 A17 1.91212 -0.00859 0.00000 -0.02534 -0.02577 1.88635 A18 1.96862 -0.00551 0.00000 -0.03091 -0.03129 1.93733 A19 1.91213 0.00607 0.00000 0.00980 0.00917 1.92130 A20 1.91212 -0.00523 0.00000 -0.02811 -0.02828 1.88384 A21 1.43211 -0.01662 0.00000 -0.03506 -0.03509 1.39702 A22 2.18845 0.00554 0.00000 0.01090 0.01077 2.19922 A23 2.04737 0.00420 0.00000 -0.00525 -0.00518 2.04218 A24 2.04737 -0.00973 0.00000 -0.00565 -0.00558 2.04178 A25 2.35960 -0.03005 0.00000 -0.06885 -0.06804 2.29156 A26 1.97472 -0.00162 0.00000 0.01419 0.01353 1.98826 A27 1.91346 -0.00944 0.00000 0.00103 0.00109 1.91456 A28 1.90929 -0.00701 0.00000 0.01136 0.01122 1.92051 A29 1.88860 0.02573 0.00000 0.04073 0.03983 1.92843 A30 1.93914 0.00038 0.00000 -0.02483 -0.02460 1.91454 A31 2.37559 -0.02848 0.00000 -0.00707 -0.00669 2.36890 A32 1.90046 -0.00465 0.00000 0.05506 0.05312 1.95358 A33 1.92123 0.02280 0.00000 0.03413 0.03335 1.95458 A34 1.91346 -0.01045 0.00000 0.02136 0.01814 1.93160 D1 2.85383 -0.00833 0.00000 -0.02848 -0.02927 2.82456 D2 0.76255 0.00326 0.00000 -0.01024 -0.01092 0.75163 D3 0.36182 -0.00564 0.00000 0.03514 0.03586 0.39768 D4 -1.32872 0.00757 0.00000 0.03926 0.04031 -1.28841 D5 -0.30223 -0.00656 0.00000 -0.01442 -0.01517 -0.31741 D6 -2.39351 0.00504 0.00000 0.00381 0.00317 -2.39033 D7 -2.79424 -0.00386 0.00000 0.04920 0.04995 -2.74428 D8 1.79840 0.00934 0.00000 0.05331 0.05441 1.85281 D9 -0.01456 -0.00023 0.00000 0.00906 0.00944 -0.00512 D10 3.12704 0.00136 0.00000 0.00977 0.00985 3.13688 D11 -3.14159 -0.00193 0.00000 -0.00513 -0.00474 3.13685 D12 0.00000 -0.00034 0.00000 -0.00442 -0.00434 -0.00433 D13 -0.67007 -0.00015 0.00000 -0.00495 -0.00493 -0.67500 D14 2.10073 -0.01379 0.00000 0.00950 0.00867 2.10940 D15 -2.76134 0.00442 0.00000 -0.00704 -0.00675 -2.76809 D16 0.00946 -0.00922 0.00000 0.00741 0.00685 0.01631 D17 1.42121 0.00544 0.00000 0.00313 0.00389 1.42510 D18 -2.09118 -0.00820 0.00000 0.01758 0.01750 -2.07368 D19 -2.81360 0.00766 0.00000 -0.01669 -0.01716 -2.83076 D20 0.32799 0.00607 0.00000 -0.01740 -0.01757 0.31042 D21 -0.72104 -0.00414 0.00000 -0.03307 -0.03339 -0.75443 D22 2.42056 -0.00573 0.00000 -0.03378 -0.03380 2.38676 D23 -0.29608 0.00549 0.00000 -0.02602 -0.02590 -0.32198 D24 2.84551 0.00390 0.00000 -0.02673 -0.02630 2.81921 D25 1.37153 -0.00774 0.00000 -0.04837 -0.04877 1.32276 D26 -1.77006 -0.00933 0.00000 -0.04908 -0.04918 -1.81924 D27 -2.12409 0.01281 0.00000 0.03201 0.03066 -2.09344 D28 0.59626 0.00062 0.00000 -0.00015 -0.00071 0.59555 D29 -0.03153 0.00820 0.00000 0.03883 0.03780 0.00628 D30 2.68883 -0.00399 0.00000 0.00667 0.00644 2.69526 D31 2.06653 0.00711 0.00000 0.01784 0.01728 2.08381 D32 -1.49630 -0.00507 0.00000 -0.01432 -0.01409 -1.51039 D33 0.04038 0.00001 0.00000 0.00897 0.00907 0.04945 D34 1.35468 0.02211 0.00000 -0.07706 -0.07825 1.27643 D35 -2.83045 0.02028 0.00000 0.00416 0.00467 -2.82577 D36 -1.32560 -0.02123 0.00000 -0.00842 -0.00812 -1.33372 D37 -0.01130 0.00087 0.00000 -0.09445 -0.09544 -0.10674 D38 2.08676 -0.00096 0.00000 -0.01323 -0.01252 2.07424 D39 2.87379 -0.02097 0.00000 -0.04021 -0.04111 2.83268 D40 -2.09510 0.00113 0.00000 -0.12624 -0.12843 -2.22353 D41 0.00296 -0.00070 0.00000 -0.04502 -0.04551 -0.04255 Item Value Threshold Converged? Maximum Force 0.072692 0.000450 NO RMS Force 0.018958 0.000300 NO Maximum Displacement 0.118057 0.001800 NO RMS Displacement 0.035035 0.001200 NO Predicted change in Energy=-1.476523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061875 1.431366 0.298825 2 6 0 2.223804 0.887414 1.062402 3 6 0 1.155562 3.835266 1.169974 4 6 0 0.593425 2.712296 0.338513 5 1 0 0.543505 0.741171 -0.347694 6 1 0 -0.257601 2.941752 -0.282065 7 1 0 0.435608 4.632471 1.256324 8 1 0 2.188596 -0.187992 1.098439 9 6 0 1.604234 3.118440 3.158712 10 1 0 2.412653 3.766814 2.859445 11 1 0 1.234389 3.421207 4.123298 12 6 0 2.069149 1.714154 3.199622 13 1 0 3.070417 1.612339 2.826707 14 1 0 1.986033 1.290788 4.185356 15 1 0 3.164488 1.224655 0.664570 16 1 0 2.069135 4.207240 0.737519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492988 0.000000 3 C 2.558596 3.137284 0.000000 4 C 1.364479 2.551931 1.506117 0.000000 5 H 1.078455 2.198446 3.500194 2.087752 0.000000 6 H 2.087994 3.490741 2.214456 1.077966 2.342784 7 H 3.399424 4.154600 1.077647 2.134093 4.210313 8 H 2.128662 1.076585 4.154381 3.396134 2.379279 9 C 3.364420 3.123437 2.161070 3.023278 4.367086 10 H 3.719635 3.399407 2.106959 3.282788 4.788942 11 H 4.314605 4.094891 2.983250 3.903587 5.258297 12 C 3.083697 2.296764 3.074610 3.370459 3.982177 13 H 3.233755 2.086873 3.369397 3.679199 4.149824 14 H 3.997368 3.157861 4.031944 4.331079 4.788685 15 H 2.144173 1.075586 3.332643 2.988270 2.850962 16 H 2.985381 3.339269 1.077032 2.138173 3.939400 6 7 8 9 10 6 H 0.000000 7 H 2.388663 0.000000 8 H 4.205350 5.131739 0.000000 9 C 3.916196 2.697601 3.939377 0.000000 10 H 4.204767 2.688505 4.334954 1.078652 0.000000 11 H 4.675803 3.213214 4.804851 1.076513 1.762122 12 C 4.363818 3.868001 2.836792 1.479811 2.108822 13 H 4.744207 4.304592 2.646830 2.127971 2.252884 14 H 5.264734 4.706366 3.428830 2.130746 2.840906 15 H 3.944012 4.405697 1.770926 3.498793 3.441700 16 H 2.838082 1.765896 4.411643 2.695142 2.194208 11 12 13 14 15 11 H 0.000000 12 C 2.112826 0.000000 13 H 2.885160 1.073298 0.000000 14 H 2.259978 1.076020 1.767826 0.000000 15 H 4.529119 2.804614 2.198632 3.713362 0.000000 16 H 3.574654 3.503916 3.478618 4.516655 3.178197 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 -1.473476 0.588885 -0.250806 2 6 0 -0.501427 1.553303 0.344199 3 6 0 -0.234934 -1.572620 0.332567 4 6 0 -1.365576 -0.771306 -0.257291 5 1 0 -2.346767 1.012166 -0.721190 6 1 0 -2.162727 -1.323368 -0.728236 7 1 0 -0.235448 -2.571960 -0.070724 8 1 0 -0.652446 2.542775 -0.052251 9 6 0 1.653864 -0.648856 -0.166757 10 1 0 1.714511 -0.972382 0.860444 11 1 0 2.503173 -1.019515 -0.714632 12 6 0 1.600823 0.828621 -0.230699 13 1 0 1.526870 1.269703 0.744978 14 1 0 2.436298 1.238779 -0.770672 15 1 0 -0.545337 1.562687 1.418848 16 1 0 -0.313779 -1.607038 1.406157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1362244 3.2158262 1.9908905 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 137.4271637636 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=883444. SCF Done: E(RAM1) = 0.254055350507 A.U. after 14 cycles Convg = 0.8637D-08 -V/T = 1.0120 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038965139 0.021032216 0.039459867 2 6 -0.077429777 0.029207507 -0.011334434 3 6 -0.041852882 -0.073942062 -0.008977927 4 6 0.045458244 0.008508508 0.042086798 5 1 -0.008879304 -0.015504341 -0.004980283 6 1 -0.016195401 0.007162252 -0.003906687 7 1 -0.012295155 0.012151484 0.014802747 8 1 -0.001107399 -0.018110890 0.014609649 9 6 0.035663401 -0.040010192 -0.052986393 10 1 0.020157019 0.016453528 0.000431448 11 1 -0.035930607 0.011826029 0.000442995 12 6 0.005526391 0.056966443 -0.053418879 13 1 0.026095454 -0.002197677 -0.000705131 14 1 -0.023005873 -0.029957279 0.001780746 15 1 0.018864954 0.017627431 0.012209340 16 1 0.025965797 -0.001212958 0.010486144 ------------------------------------------------------------------- Cartesian Forces: Max 0.077429777 RMS 0.029252247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057600110 RMS 0.015539138 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.06007 -0.01065 -0.00079 0.00004 0.00574 Eigenvalues --- 0.00964 0.01207 0.01513 0.01774 0.02020 Eigenvalues --- 0.02085 0.02504 0.02791 0.03747 0.03893 Eigenvalues --- 0.04213 0.04408 0.05260 0.05593 0.05774 Eigenvalues --- 0.07506 0.08606 0.09251 0.10323 0.11085 Eigenvalues --- 0.11443 0.11527 0.12724 0.27668 0.29046 Eigenvalues --- 0.32273 0.35711 0.37201 0.38750 0.38772 Eigenvalues --- 0.40366 0.40714 0.41188 0.42845 0.42991 Eigenvalues --- 0.43377 0.67171 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D36 D40 1 -0.59521 -0.52012 0.25173 -0.21447 0.20991 D38 R16 A32 D7 A28 1 -0.15319 0.13216 -0.12118 -0.11491 -0.11340 RFO step: Lambda0=3.229652825D-02 Lambda=-8.67259620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04810165 RMS(Int)= 0.00238250 Iteration 2 RMS(Cart)= 0.00220183 RMS(Int)= 0.00132636 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00132636 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82134 -0.05405 0.00000 -0.07781 -0.07719 2.74414 R2 2.57849 -0.02448 0.00000 0.00456 0.00532 2.58381 R3 2.03798 0.01718 0.00000 0.01528 0.01528 2.05327 R4 2.03445 0.01862 0.00000 0.01202 0.01202 2.04647 R5 4.34026 -0.04598 0.00000 0.18057 0.17665 4.51690 R6 3.94362 -0.00462 0.00000 -0.00113 0.00112 3.94474 R7 2.03256 0.01751 0.00000 0.00931 0.00931 2.04187 R8 2.84615 -0.05760 0.00000 -0.07117 -0.07090 2.77525 R9 2.03646 0.01839 0.00000 0.01412 0.01412 2.05057 R10 4.08383 -0.05025 0.00000 -0.05756 -0.05720 4.02663 R11 3.98157 -0.00359 0.00000 -0.00121 -0.00111 3.98047 R12 2.03530 0.01740 0.00000 0.01271 0.01271 2.04801 R13 2.03706 0.01656 0.00000 0.01444 0.01444 2.05150 R14 2.03836 0.02020 0.00000 0.01678 0.01682 2.05517 R15 2.03431 0.01607 0.00000 0.01139 0.01139 2.04570 R16 2.79644 -0.03818 0.00000 -0.07341 -0.07397 2.72246 R17 2.02824 0.01966 0.00000 0.00824 0.01020 2.03844 R18 2.03338 0.01520 0.00000 0.01102 0.01102 2.04440 A1 2.20725 0.00294 0.00000 0.00306 0.00201 2.20926 A2 2.03477 -0.00589 0.00000 0.00307 0.00350 2.03828 A3 2.04117 0.00295 0.00000 -0.00612 -0.00568 2.03549 A4 1.93436 0.00326 0.00000 0.02102 0.01989 1.95425 A5 1.86749 -0.00674 0.00000 -0.03818 -0.03716 1.83033 A6 2.24152 0.00110 0.00000 -0.00720 -0.01126 2.23026 A7 1.95761 0.01034 0.00000 0.05085 0.04951 2.00712 A8 1.90309 -0.00684 0.00000 -0.00726 -0.00694 1.89615 A9 1.90918 -0.00553 0.00000 -0.06179 -0.06113 1.84804 A10 1.93283 0.00457 0.00000 0.02292 0.02116 1.95400 A11 1.86524 -0.00589 0.00000 -0.05610 -0.05697 1.80828 A12 1.41920 -0.01569 0.00000 -0.01840 -0.01585 1.40335 A13 1.92459 0.00317 0.00000 0.01541 0.01630 1.94089 A14 1.91581 -0.00428 0.00000 0.01312 0.01430 1.93011 A15 2.26677 0.00227 0.00000 0.00223 0.00236 2.26912 A16 1.93097 0.00932 0.00000 0.02225 0.02072 1.95169 A17 1.88635 -0.00781 0.00000 -0.02736 -0.02808 1.85828 A18 1.93733 -0.00587 0.00000 -0.00982 -0.01047 1.92686 A19 1.92130 0.00496 0.00000 0.00888 0.00806 1.92936 A20 1.88384 -0.00600 0.00000 -0.03446 -0.03469 1.84915 A21 1.39702 -0.01522 0.00000 -0.04999 -0.04955 1.34747 A22 2.19922 0.00452 0.00000 0.00794 0.00656 2.20578 A23 2.04218 0.00306 0.00000 -0.00474 -0.00405 2.03813 A24 2.04178 -0.00758 0.00000 -0.00320 -0.00251 2.03927 A25 2.29156 -0.02760 0.00000 -0.09044 -0.08851 2.20305 A26 1.98826 -0.00024 0.00000 0.02331 0.02115 2.00940 A27 1.91456 -0.00738 0.00000 0.00549 0.00624 1.92080 A28 1.92051 -0.00478 0.00000 0.00877 0.00891 1.92942 A29 1.92843 0.02174 0.00000 0.04296 0.04133 1.96976 A30 1.91454 0.00031 0.00000 -0.03371 -0.03424 1.88030 A31 2.36890 -0.02533 0.00000 -0.00789 -0.00697 2.36192 A32 1.95358 -0.00297 0.00000 0.05689 0.05451 2.00809 A33 1.95458 0.02022 0.00000 0.04172 0.04104 1.99562 A34 1.93160 -0.00995 0.00000 0.00727 0.00343 1.93504 D1 2.82456 -0.00804 0.00000 -0.01644 -0.01748 2.80708 D2 0.75163 0.00245 0.00000 0.00358 0.00244 0.75408 D3 0.39768 -0.00420 0.00000 0.08113 0.08235 0.48003 D4 -1.28841 0.00803 0.00000 0.06697 0.06847 -1.21994 D5 -0.31741 -0.00588 0.00000 0.00380 0.00269 -0.31471 D6 -2.39033 0.00462 0.00000 0.02383 0.02262 -2.36771 D7 -2.74428 -0.00203 0.00000 0.10137 0.10252 -2.64176 D8 1.85281 0.01020 0.00000 0.08722 0.08865 1.94146 D9 -0.00512 -0.00031 0.00000 0.01786 0.01812 0.01301 D10 3.13688 0.00156 0.00000 0.02053 0.02019 -3.12611 D11 3.13685 -0.00248 0.00000 -0.00245 -0.00203 3.13483 D12 -0.00433 -0.00061 0.00000 0.00021 0.00004 -0.00429 D13 -0.67500 -0.00054 0.00000 -0.06498 -0.06471 -0.73971 D14 2.10940 -0.01327 0.00000 -0.05764 -0.05872 2.05069 D15 -2.76809 0.00321 0.00000 -0.06414 -0.06380 -2.83190 D16 0.01631 -0.00951 0.00000 -0.05680 -0.05781 -0.04150 D17 1.42510 0.00487 0.00000 -0.05543 -0.05400 1.37111 D18 -2.07368 -0.00785 0.00000 -0.04809 -0.04800 -2.12169 D19 -2.83076 0.00666 0.00000 -0.01405 -0.01509 -2.84586 D20 0.31042 0.00480 0.00000 -0.01671 -0.01716 0.29326 D21 -0.75443 -0.00365 0.00000 -0.03009 -0.03066 -0.78509 D22 2.38676 -0.00552 0.00000 -0.03276 -0.03274 2.35403 D23 -0.32198 0.00388 0.00000 -0.00210 -0.00234 -0.32431 D24 2.81921 0.00202 0.00000 -0.00476 -0.00441 2.81480 D25 1.32276 -0.00798 0.00000 -0.05060 -0.05161 1.27114 D26 -1.81924 -0.00985 0.00000 -0.05326 -0.05369 -1.87293 D27 -2.09344 0.01101 0.00000 0.00183 -0.00120 -2.09464 D28 0.59555 0.00026 0.00000 -0.05121 -0.05286 0.54269 D29 0.00628 0.00761 0.00000 0.01165 0.00969 0.01597 D30 2.69526 -0.00314 0.00000 -0.04138 -0.04197 2.65329 D31 2.08381 0.00587 0.00000 -0.01194 -0.01331 2.07050 D32 -1.51039 -0.00488 0.00000 -0.06497 -0.06497 -1.57536 D33 0.04945 0.00045 0.00000 0.07385 0.07358 0.12304 D34 1.27643 0.01893 0.00000 -0.01068 -0.01242 1.26401 D35 -2.82577 0.01907 0.00000 0.07529 0.07590 -2.74987 D36 -1.33372 -0.01812 0.00000 0.03797 0.03810 -1.29562 D37 -0.10674 0.00036 0.00000 -0.04656 -0.04791 -0.15465 D38 2.07424 0.00050 0.00000 0.03941 0.04041 2.11465 D39 2.83268 -0.01995 0.00000 -0.00277 -0.00479 2.82789 D40 -2.22353 -0.00147 0.00000 -0.08730 -0.09080 -2.31433 D41 -0.04255 -0.00133 0.00000 -0.00133 -0.00247 -0.04502 Item Value Threshold Converged? Maximum Force 0.057600 0.000450 NO RMS Force 0.015539 0.000300 NO Maximum Displacement 0.159438 0.001800 NO RMS Displacement 0.048539 0.001200 NO Predicted change in Energy=-1.926454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085151 1.429225 0.296943 2 6 0 2.238801 0.899798 1.002284 3 6 0 1.152253 3.802108 1.176346 4 6 0 0.597357 2.704209 0.374170 5 1 0 0.543895 0.738787 -0.344081 6 1 0 -0.288138 2.925517 -0.213593 7 1 0 0.431247 4.604194 1.295874 8 1 0 2.228378 -0.182397 1.041164 9 6 0 1.635231 3.126494 3.138641 10 1 0 2.469019 3.747550 2.819500 11 1 0 1.223342 3.505578 4.065211 12 6 0 2.038203 1.746263 3.228606 13 1 0 3.018280 1.529831 2.833399 14 1 0 1.912979 1.308245 4.209861 15 1 0 3.192778 1.282936 0.669657 16 1 0 2.076494 4.181045 0.755966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452139 0.000000 3 C 2.531487 3.103915 0.000000 4 C 1.367293 2.518881 1.468598 0.000000 5 H 1.086543 2.170560 3.473577 2.093233 0.000000 6 H 2.094148 3.459380 2.185193 1.085607 2.343308 7 H 3.392032 4.132311 1.085117 2.118271 4.200418 8 H 2.111436 1.082944 4.129480 3.381953 2.367482 9 C 3.355377 3.144279 2.130803 2.982919 4.361366 10 H 3.694999 3.385995 2.106372 3.251357 4.771478 11 H 4.304670 4.147622 2.904914 3.828555 5.249632 12 C 3.098947 2.390241 3.036969 3.337889 4.001507 13 H 3.190724 2.087465 3.375074 3.645249 4.104231 14 H 4.001358 3.249852 4.000034 4.288602 4.789265 15 H 2.145323 1.080513 3.281266 2.973810 2.887966 16 H 2.960740 3.294480 1.083759 2.124773 3.925316 6 7 8 9 10 6 H 0.000000 7 H 2.369380 0.000000 8 H 4.191229 5.119181 0.000000 9 C 3.870040 2.651220 3.962322 0.000000 10 H 4.180587 2.684733 4.320287 1.087550 0.000000 11 H 4.574846 3.082791 4.874025 1.082539 1.778218 12 C 4.318708 3.805987 2.922465 1.440666 2.087612 13 H 4.707919 4.302143 2.601495 2.134321 2.284767 14 H 5.198791 4.642212 3.515983 2.128541 2.862254 15 H 3.949048 4.364511 1.793122 3.452613 3.349623 16 H 2.847434 1.782525 4.375390 2.642713 2.144800 11 12 13 14 15 11 H 0.000000 12 C 2.111657 0.000000 13 H 2.939853 1.078694 0.000000 14 H 2.307551 1.081851 1.779168 0.000000 15 H 4.510942 2.845335 2.184762 3.764515 0.000000 16 H 3.483566 3.470386 3.497374 4.495455 3.106860 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 -1.506406 0.491325 -0.246905 2 6 0 -0.660725 1.505230 0.357684 3 6 0 -0.127936 -1.552478 0.328525 4 6 0 -1.274395 -0.855956 -0.269195 5 1 0 -2.406087 0.838838 -0.747288 6 1 0 -2.008801 -1.470303 -0.780829 7 1 0 -0.024475 -2.554948 -0.073752 8 1 0 -0.871460 2.493504 -0.031768 9 6 0 1.687045 -0.530741 -0.121163 10 1 0 1.747533 -0.805261 0.929430 11 1 0 2.533265 -0.937078 -0.660321 12 6 0 1.565738 0.897648 -0.264377 13 1 0 1.404219 1.436926 0.655770 14 1 0 2.354145 1.355973 -0.846404 15 1 0 -0.634985 1.493677 1.437828 16 1 0 -0.193278 -1.581498 1.409923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2124749 3.2173504 2.0155023 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 137.8506909993 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=883444. SCF Done: E(RAM1) = 0.234359083288 A.U. after 15 cycles Convg = 0.5590D-08 -V/T = 1.0111 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 0.034231627 0.009159243 0.028358352 2 6 -0.060106244 0.017508283 -0.022172756 3 6 -0.036151886 -0.052471085 -0.016340076 4 6 0.033626896 0.015278570 0.029410173 5 1 -0.009361258 -0.012456722 -0.000568982 6 1 -0.014593748 0.003765077 0.000422379 7 1 -0.007991624 0.009471557 0.012923900 8 1 0.001132922 -0.013689805 0.012408184 9 6 0.034590953 -0.032934585 -0.032558113 10 1 0.013979021 0.013616292 -0.001151105 11 1 -0.031275723 0.009677576 -0.003918102 12 6 0.013050161 0.049108413 -0.031100059 13 1 0.017376912 -0.004677970 -0.002684344 14 1 -0.023916891 -0.025010135 -0.001559823 15 1 0.013492368 0.016146855 0.015860669 16 1 0.021916514 -0.002491563 0.012669704 ------------------------------------------------------------------- Cartesian Forces: Max 0.060106244 RMS 0.023000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043640571 RMS 0.011935813 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.08326 -0.00529 -0.00086 0.00364 0.00577 Eigenvalues --- 0.01046 0.01200 0.01513 0.01804 0.02024 Eigenvalues --- 0.02073 0.02497 0.02786 0.03780 0.03887 Eigenvalues --- 0.04202 0.04418 0.05244 0.05629 0.05742 Eigenvalues --- 0.07472 0.08600 0.09173 0.10222 0.11080 Eigenvalues --- 0.11390 0.11517 0.12717 0.27699 0.29058 Eigenvalues --- 0.32189 0.35572 0.37118 0.38750 0.38771 Eigenvalues --- 0.40376 0.40693 0.41188 0.42833 0.42986 Eigenvalues --- 0.43307 0.67084 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 -0.59456 -0.47512 0.23666 0.22697 -0.22020 D38 D7 D3 R16 D8 1 -0.16609 -0.15083 -0.13711 0.13349 -0.12478 RFO step: Lambda0=7.771696495D-03 Lambda=-7.01887930D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.05732613 RMS(Int)= 0.00316462 Iteration 2 RMS(Cart)= 0.00294513 RMS(Int)= 0.00182787 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00182787 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74414 -0.04064 0.00000 -0.06588 -0.06583 2.67832 R2 2.58381 -0.01016 0.00000 0.00980 0.01030 2.59411 R3 2.05327 0.01291 0.00000 0.01355 0.01355 2.06682 R4 2.04647 0.01411 0.00000 0.01342 0.01342 2.05989 R5 4.51690 -0.03059 0.00000 -0.07195 -0.07220 4.44471 R6 3.94474 -0.00414 0.00000 0.00872 0.00991 3.95465 R7 2.04187 0.01276 0.00000 0.01063 0.01063 2.05250 R8 2.77525 -0.04364 0.00000 -0.08451 -0.08398 2.69127 R9 2.05057 0.01373 0.00000 0.01119 0.01119 2.06176 R10 4.02663 -0.03558 0.00000 0.11111 0.10731 4.13395 R11 3.98047 -0.00229 0.00000 0.01139 0.01300 3.99347 R12 2.04801 0.01290 0.00000 0.00878 0.00878 2.05679 R13 2.05150 0.01244 0.00000 0.01375 0.01375 2.06525 R14 2.05517 0.01562 0.00000 0.00871 0.01081 2.06598 R15 2.04570 0.01194 0.00000 0.01002 0.01002 2.05572 R16 2.72246 -0.02838 0.00000 -0.06847 -0.06909 2.65337 R17 2.03844 0.01404 0.00000 0.01291 0.01293 2.05137 R18 2.04440 0.01148 0.00000 0.00985 0.00985 2.05425 A1 2.20926 0.00269 0.00000 0.00289 0.00068 2.20994 A2 2.03828 -0.00438 0.00000 0.00250 0.00355 2.04183 A3 2.03549 0.00165 0.00000 -0.00566 -0.00459 2.03090 A4 1.95425 0.00310 0.00000 0.01615 0.01688 1.97113 A5 1.83033 -0.00656 0.00000 -0.00514 -0.00346 1.82687 A6 2.23026 -0.00011 0.00000 -0.00017 0.00136 2.23162 A7 2.00712 0.00971 0.00000 0.03830 0.03551 2.04263 A8 1.89615 -0.00535 0.00000 -0.02597 -0.02641 1.86974 A9 1.84804 -0.00527 0.00000 -0.01757 -0.01907 1.82897 A10 1.95400 0.00328 0.00000 0.01022 0.00872 1.96272 A11 1.80828 -0.00688 0.00000 -0.04466 -0.04485 1.76343 A12 1.40335 -0.01389 0.00000 -0.06324 -0.06232 1.34103 A13 1.94089 0.00338 0.00000 0.02606 0.02473 1.96562 A14 1.93011 -0.00375 0.00000 -0.03959 -0.03829 1.89182 A15 2.26912 0.00175 0.00000 0.01818 0.01450 2.28363 A16 1.95169 0.00887 0.00000 0.05924 0.05727 2.00896 A17 1.85828 -0.00664 0.00000 -0.01871 -0.01822 1.84005 A18 1.92686 -0.00608 0.00000 -0.08306 -0.08216 1.84470 A19 1.92936 0.00390 0.00000 0.02460 0.02196 1.95131 A20 1.84915 -0.00707 0.00000 -0.06009 -0.06115 1.78800 A21 1.34747 -0.01360 0.00000 -0.03725 -0.03478 1.31269 A22 2.20578 0.00333 0.00000 -0.00150 -0.00326 2.20252 A23 2.03813 0.00195 0.00000 -0.00559 -0.00485 2.03328 A24 2.03927 -0.00529 0.00000 0.00704 0.00776 2.04703 A25 2.20305 -0.02427 0.00000 -0.04647 -0.04570 2.15735 A26 2.00940 0.00077 0.00000 -0.02711 -0.02813 1.98127 A27 1.92080 -0.00520 0.00000 0.00465 0.00092 1.92172 A28 1.92942 -0.00110 0.00000 0.05287 0.05071 1.98013 A29 1.96976 0.01731 0.00000 0.05490 0.05336 2.02312 A30 1.88030 0.00051 0.00000 0.02702 0.02517 1.90547 A31 2.36192 -0.02159 0.00000 -0.11098 -0.10963 2.25230 A32 2.00809 -0.00103 0.00000 0.01159 0.01187 2.01996 A33 1.99562 0.01682 0.00000 0.05380 0.04934 2.04495 A34 1.93504 -0.00820 0.00000 -0.00560 -0.00302 1.93201 D1 2.80708 -0.00707 0.00000 0.01521 0.01644 2.82352 D2 0.75408 0.00163 0.00000 0.04100 0.04151 0.79559 D3 0.48003 -0.00190 0.00000 0.02376 0.02471 0.50474 D4 -1.21994 0.00926 0.00000 0.07938 0.08098 -1.13895 D5 -0.31471 -0.00460 0.00000 0.03244 0.03279 -0.28193 D6 -2.36771 0.00410 0.00000 0.05823 0.05786 -2.30986 D7 -2.64176 0.00057 0.00000 0.04100 0.04106 -2.60070 D8 1.94146 0.01173 0.00000 0.09662 0.09733 2.03879 D9 0.01301 -0.00019 0.00000 -0.01342 -0.01384 -0.00083 D10 -3.12611 0.00195 0.00000 0.01393 0.01315 -3.11296 D11 3.13483 -0.00272 0.00000 -0.03055 -0.03002 3.10481 D12 -0.00429 -0.00058 0.00000 -0.00320 -0.00303 -0.00732 D13 -0.73971 -0.00075 0.00000 0.02552 0.02670 -0.71301 D14 2.05069 -0.01198 0.00000 -0.06822 -0.06262 1.98807 D15 -2.83190 0.00185 0.00000 0.02243 0.02189 -2.81001 D16 -0.04150 -0.00937 0.00000 -0.07131 -0.06742 -0.10893 D17 1.37111 0.00415 0.00000 0.04603 0.04500 1.41611 D18 -2.12169 -0.00707 0.00000 -0.04771 -0.04431 -2.16600 D19 -2.84586 0.00555 0.00000 -0.00331 -0.00194 -2.84780 D20 0.29326 0.00342 0.00000 -0.03070 -0.02914 0.26412 D21 -0.78509 -0.00298 0.00000 -0.03547 -0.03379 -0.81888 D22 2.35403 -0.00511 0.00000 -0.06285 -0.06098 2.29304 D23 -0.32431 0.00177 0.00000 -0.10562 -0.10828 -0.43260 D24 2.81480 -0.00037 0.00000 -0.13300 -0.13548 2.67932 D25 1.27114 -0.00862 0.00000 -0.09874 -0.10050 1.17064 D26 -1.87293 -0.01075 0.00000 -0.12612 -0.12770 -2.00062 D27 -2.09464 0.00854 0.00000 0.11890 0.11900 -1.97564 D28 0.54269 -0.00022 0.00000 0.09132 0.09076 0.63345 D29 0.01597 0.00641 0.00000 0.11638 0.11702 0.13298 D30 2.65329 -0.00235 0.00000 0.08880 0.08878 2.74207 D31 2.07050 0.00429 0.00000 0.10656 0.10617 2.17666 D32 -1.57536 -0.00448 0.00000 0.07898 0.07792 -1.49744 D33 0.12304 0.00100 0.00000 -0.07102 -0.07091 0.05213 D34 1.26401 0.01402 0.00000 -0.01935 -0.01889 1.24511 D35 -2.74987 0.01754 0.00000 0.03703 0.04182 -2.70806 D36 -1.29562 -0.01309 0.00000 -0.03472 -0.03421 -1.32983 D37 -0.15465 -0.00006 0.00000 0.01695 0.01780 -0.13685 D38 2.11465 0.00345 0.00000 0.07333 0.07851 2.19317 D39 2.82789 -0.01812 0.00000 -0.12105 -0.12359 2.70431 D40 -2.31433 -0.00510 0.00000 -0.06938 -0.07157 -2.38590 D41 -0.04502 -0.00158 0.00000 -0.01300 -0.01086 -0.05588 Item Value Threshold Converged? Maximum Force 0.043641 0.000450 NO RMS Force 0.011936 0.000300 NO Maximum Displacement 0.191167 0.001800 NO RMS Displacement 0.057375 0.001200 NO Predicted change in Energy=-2.738007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079940 1.431359 0.337519 2 6 0 2.226600 0.924230 0.998386 3 6 0 1.181568 3.796731 1.122586 4 6 0 0.607274 2.719104 0.389694 5 1 0 0.490792 0.721193 -0.249663 6 1 0 -0.311678 2.924088 -0.165197 7 1 0 0.491011 4.631474 1.251815 8 1 0 2.229611 -0.163485 1.069565 9 6 0 1.630345 3.094267 3.145132 10 1 0 2.409395 3.799084 2.842550 11 1 0 1.122181 3.458133 4.035508 12 6 0 2.069664 1.761442 3.190765 13 1 0 3.065943 1.579882 2.799792 14 1 0 1.917579 1.220283 4.121209 15 1 0 3.189503 1.322608 0.692105 16 1 0 2.155545 4.128989 0.768179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417305 0.000000 3 C 2.494323 3.059212 0.000000 4 C 1.372743 2.492848 1.424157 0.000000 5 H 1.093715 2.147529 3.437903 2.100951 0.000000 6 H 2.101800 3.434561 2.156311 1.092884 2.346026 7 H 3.379869 4.101238 1.091039 2.100935 4.188644 8 H 2.097894 1.090046 4.096891 3.376909 2.355103 9 C 3.309215 3.110160 2.187590 2.963082 4.295893 10 H 3.694422 3.420400 2.113253 3.229628 4.766155 11 H 4.217194 4.106643 2.933137 3.755430 5.123689 12 C 3.038013 2.352037 3.034548 3.301772 3.925748 13 H 3.166868 2.092711 3.358319 3.626492 4.082637 14 H 3.881044 3.152009 4.021385 4.229369 4.624860 15 H 2.141918 1.086138 3.215338 2.951196 2.920902 16 H 2.935916 3.213802 1.088407 2.127950 3.926892 6 7 8 9 10 6 H 0.000000 7 H 2.359534 0.000000 8 H 4.185199 5.103683 0.000000 9 C 3.841704 2.691791 3.908970 0.000000 10 H 4.149265 2.627453 4.344853 1.093271 0.000000 11 H 4.470692 3.086107 4.810337 1.087842 1.787824 12 C 4.276098 3.806410 2.868870 1.404103 2.094911 13 H 4.691095 4.282374 2.594700 2.115080 2.314679 14 H 5.123067 4.680251 3.365220 2.132381 2.920114 15 H 3.944360 4.306243 1.808961 3.403981 3.371337 16 H 2.900030 1.804736 4.303679 2.645068 2.115724 11 12 13 14 15 11 H 0.000000 12 C 2.118980 0.000000 13 H 2.972041 1.085539 0.000000 14 H 2.376547 1.087065 1.787231 0.000000 15 H 4.473548 2.773069 2.126923 3.658826 0.000000 16 H 3.491895 3.388447 3.384408 4.445223 2.991760 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 -1.448106 0.552064 -0.260332 2 6 0 -0.599485 1.500570 0.363313 3 6 0 -0.230161 -1.536252 0.353830 4 6 0 -1.287011 -0.811177 -0.267104 5 1 0 -2.302083 0.942973 -0.820801 6 1 0 -2.029282 -1.387133 -0.825409 7 1 0 -0.144630 -2.557174 -0.021361 8 1 0 -0.739208 2.511756 -0.019022 9 6 0 1.664013 -0.568129 -0.156456 10 1 0 1.734207 -0.949002 0.865919 11 1 0 2.426804 -1.028874 -0.780364 12 6 0 1.576840 0.831508 -0.226635 13 1 0 1.456260 1.344445 0.722443 14 1 0 2.305304 1.343536 -0.850235 15 1 0 -0.539257 1.471568 1.447392 16 1 0 -0.224657 -1.503599 1.441734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2556230 3.2875487 2.0643612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 138.4897851381 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=883444. SCF Done: E(RAM1) = 0.206147924448 A.U. after 15 cycles Convg = 0.4158D-08 -V/T = 1.0097 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 0.029958350 -0.005302845 0.015910216 2 6 -0.042637778 0.004460141 -0.029785840 3 6 -0.031165979 -0.028266976 -0.029453582 4 6 0.020187714 0.021811003 0.017112747 5 1 -0.009424098 -0.009208995 0.003912019 6 1 -0.012855176 0.001037858 0.004370021 7 1 -0.003652455 0.007771228 0.010898377 8 1 0.002719884 -0.008964321 0.010349597 9 6 0.035964132 -0.022581825 -0.005746410 10 1 0.006245854 0.010339054 -0.003254944 11 1 -0.027523988 0.004590816 -0.007572058 12 6 0.015534431 0.040342216 -0.010620207 13 1 0.012554319 -0.004852770 -0.003164769 14 1 -0.022104338 -0.020532305 -0.006412526 15 1 0.009138822 0.014676990 0.017614012 16 1 0.017060306 -0.005319269 0.015843349 ------------------------------------------------------------------- Cartesian Forces: Max 0.042637778 RMS 0.018034692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027123914 RMS 0.008608599 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.09765 -0.00927 -0.00093 0.00575 0.00675 Eigenvalues --- 0.01168 0.01189 0.01513 0.01922 0.02024 Eigenvalues --- 0.02073 0.02498 0.02795 0.03791 0.03906 Eigenvalues --- 0.04192 0.04414 0.05241 0.05713 0.05741 Eigenvalues --- 0.07419 0.08544 0.09070 0.10228 0.11066 Eigenvalues --- 0.11391 0.11505 0.12701 0.27839 0.29074 Eigenvalues --- 0.32215 0.35610 0.37133 0.38750 0.38771 Eigenvalues --- 0.40387 0.40702 0.41188 0.42817 0.42983 Eigenvalues --- 0.43303 0.67054 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D34 D36 1 -0.52979 -0.51880 0.23085 0.22900 -0.20483 D38 D8 D26 D7 R16 1 -0.19680 -0.14715 0.14113 -0.13801 0.13641 RFO step: Lambda0=2.246172113D-05 Lambda=-5.21567794D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.05169113 RMS(Int)= 0.00270196 Iteration 2 RMS(Cart)= 0.00250547 RMS(Int)= 0.00138775 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.00138774 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67832 -0.02701 0.00000 -0.02510 -0.02502 2.65330 R2 2.59411 0.00692 0.00000 0.01444 0.01492 2.60903 R3 2.06682 0.00896 0.00000 0.00683 0.00683 2.07366 R4 2.05989 0.00963 0.00000 0.00786 0.00786 2.06775 R5 4.44471 -0.01668 0.00000 -0.20556 -0.20766 4.23704 R6 3.95465 -0.00137 0.00000 0.01353 0.01571 3.97036 R7 2.05250 0.00852 0.00000 0.00698 0.00698 2.05948 R8 2.69127 -0.02712 0.00000 -0.03835 -0.03787 2.65339 R9 2.06176 0.00955 0.00000 0.00564 0.00564 2.06740 R10 4.13395 -0.01667 0.00000 0.08503 0.08370 4.21765 R11 3.99347 -0.00067 0.00000 0.02758 0.02827 4.02174 R12 2.05679 0.00848 0.00000 0.00339 0.00339 2.06018 R13 2.06525 0.00879 0.00000 0.00793 0.00793 2.07318 R14 2.06598 0.01038 0.00000 0.00391 0.00375 2.06973 R15 2.05572 0.00820 0.00000 0.00453 0.00453 2.06025 R16 2.65337 -0.01835 0.00000 -0.02412 -0.02462 2.62875 R17 2.05137 0.01113 0.00000 0.01785 0.01883 2.07020 R18 2.05425 0.00783 0.00000 0.00472 0.00472 2.05898 A1 2.20994 0.00171 0.00000 0.00011 -0.00064 2.20929 A2 2.04183 -0.00264 0.00000 0.00178 0.00209 2.04392 A3 2.03090 0.00086 0.00000 -0.00220 -0.00179 2.02911 A4 1.97113 0.00313 0.00000 0.00991 0.01048 1.98162 A5 1.82687 -0.00512 0.00000 0.01340 0.01446 1.84133 A6 2.23162 -0.00047 0.00000 0.02965 0.03035 2.26196 A7 2.04263 0.00830 0.00000 0.01378 0.01258 2.05521 A8 1.86974 -0.00445 0.00000 -0.02740 -0.02682 1.84292 A9 1.82897 -0.00516 0.00000 -0.02123 -0.02357 1.80540 A10 1.96272 0.00232 0.00000 0.00577 0.00536 1.96807 A11 1.76343 -0.00783 0.00000 -0.02433 -0.02568 1.73775 A12 1.34103 -0.01211 0.00000 -0.05526 -0.05308 1.28795 A13 1.96562 0.00358 0.00000 0.01689 0.01585 1.98147 A14 1.89182 -0.00453 0.00000 -0.04128 -0.04062 1.85120 A15 2.28363 -0.00007 0.00000 -0.02631 -0.02667 2.25696 A16 2.00896 0.00831 0.00000 0.04555 0.04370 2.05266 A17 1.84005 -0.00478 0.00000 -0.00265 -0.00266 1.83739 A18 1.84470 -0.00587 0.00000 -0.02342 -0.02341 1.82128 A19 1.95131 0.00261 0.00000 0.01624 0.01474 1.96606 A20 1.78800 -0.00807 0.00000 -0.04935 -0.04888 1.73912 A21 1.31269 -0.01152 0.00000 -0.03418 -0.03331 1.27938 A22 2.20252 0.00215 0.00000 0.00058 0.00021 2.20273 A23 2.03328 0.00104 0.00000 -0.00352 -0.00349 2.02979 A24 2.04703 -0.00326 0.00000 0.00233 0.00242 2.04945 A25 2.15735 -0.01999 0.00000 -0.03695 -0.03636 2.12099 A26 1.98127 0.00119 0.00000 -0.01901 -0.01952 1.96175 A27 1.92172 -0.00358 0.00000 0.00333 0.00137 1.92309 A28 1.98013 0.00171 0.00000 0.02895 0.02854 2.00867 A29 2.02312 0.01311 0.00000 0.03755 0.03634 2.05946 A30 1.90547 0.00218 0.00000 0.03232 0.03228 1.93775 A31 2.25230 -0.01938 0.00000 -0.11163 -0.11189 2.14040 A32 2.01996 0.00118 0.00000 -0.01973 -0.01945 2.00051 A33 2.04495 0.01232 0.00000 0.03882 0.03480 2.07976 A34 1.93201 -0.00498 0.00000 -0.01192 -0.00718 1.92483 D1 2.82352 -0.00562 0.00000 0.01325 0.01428 2.83779 D2 0.79559 0.00121 0.00000 0.03301 0.03240 0.82799 D3 0.50474 -0.00018 0.00000 -0.00114 0.00152 0.50626 D4 -1.13895 0.01012 0.00000 0.04747 0.04837 -1.09058 D5 -0.28193 -0.00304 0.00000 0.02415 0.02472 -0.25721 D6 -2.30986 0.00379 0.00000 0.04390 0.04284 -2.26701 D7 -2.60070 0.00240 0.00000 0.00975 0.01196 -2.58874 D8 2.03879 0.01270 0.00000 0.05837 0.05881 2.09760 D9 -0.00083 -0.00022 0.00000 -0.01089 -0.00998 -0.01081 D10 -3.11296 0.00235 0.00000 0.01478 0.01509 -3.09786 D11 3.10481 -0.00285 0.00000 -0.02165 -0.02027 3.08454 D12 -0.00732 -0.00028 0.00000 0.00402 0.00480 -0.00251 D13 -0.71301 -0.00067 0.00000 0.00232 0.00276 -0.71025 D14 1.98807 -0.00900 0.00000 -0.08503 -0.08027 1.90779 D15 -2.81001 0.00047 0.00000 -0.00270 -0.00350 -2.81351 D16 -0.10893 -0.00786 0.00000 -0.09005 -0.08653 -0.19546 D17 1.41611 0.00313 0.00000 0.01236 0.01110 1.42721 D18 -2.16600 -0.00520 0.00000 -0.07499 -0.07193 -2.23793 D19 -2.84780 0.00524 0.00000 0.03766 0.03785 -2.80995 D20 0.26412 0.00272 0.00000 0.01172 0.01243 0.27655 D21 -0.81888 -0.00141 0.00000 0.01819 0.01804 -0.80084 D22 2.29304 -0.00394 0.00000 -0.00775 -0.00737 2.28567 D23 -0.43260 -0.00071 0.00000 -0.02316 -0.02269 -0.45529 D24 2.67932 -0.00323 0.00000 -0.04910 -0.04811 2.63122 D25 1.17064 -0.00969 0.00000 -0.04441 -0.04593 1.12471 D26 -2.00062 -0.01222 0.00000 -0.07034 -0.07134 -2.07197 D27 -1.97564 0.00696 0.00000 0.04436 0.04470 -1.93094 D28 0.63345 0.00014 0.00000 0.01919 0.01951 0.65296 D29 0.13298 0.00618 0.00000 0.04129 0.04126 0.17425 D30 2.74207 -0.00065 0.00000 0.01612 0.01608 2.75815 D31 2.17666 0.00379 0.00000 0.03738 0.03658 2.21324 D32 -1.49744 -0.00303 0.00000 0.01221 0.01140 -1.48604 D33 0.05213 0.00028 0.00000 -0.01948 -0.01985 0.03229 D34 1.24511 0.00865 0.00000 0.09659 0.09621 1.34132 D35 -2.70806 0.01620 0.00000 0.09913 0.10183 -2.60622 D36 -1.32983 -0.00749 0.00000 0.00365 0.00339 -1.32644 D37 -0.13685 0.00088 0.00000 0.11972 0.11944 -0.01741 D38 2.19317 0.00843 0.00000 0.12226 0.12507 2.31823 D39 2.70431 -0.01636 0.00000 -0.06503 -0.06669 2.63762 D40 -2.38590 -0.00799 0.00000 0.05105 0.04937 -2.33653 D41 -0.05588 -0.00044 0.00000 0.05359 0.05499 -0.00089 Item Value Threshold Converged? Maximum Force 0.027124 0.000450 NO RMS Force 0.008609 0.000300 NO Maximum Displacement 0.251369 0.001800 NO RMS Displacement 0.052241 0.001200 NO Predicted change in Energy=-2.060286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075270 1.435603 0.379537 2 6 0 2.215816 0.948330 1.037651 3 6 0 1.186442 3.815760 1.079855 4 6 0 0.610019 2.735422 0.392726 5 1 0 0.465105 0.707086 -0.169187 6 1 0 -0.325821 2.922225 -0.148467 7 1 0 0.501135 4.655851 1.226429 8 1 0 2.229219 -0.140978 1.140180 9 6 0 1.647030 3.067801 3.131614 10 1 0 2.395215 3.809223 2.831459 11 1 0 1.096517 3.420773 4.003948 12 6 0 2.089209 1.748877 3.128181 13 1 0 3.128541 1.616790 2.808073 14 1 0 1.875374 1.114992 3.988190 15 1 0 3.183327 1.356322 0.745773 16 1 0 2.182873 4.135302 0.773982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404064 0.000000 3 C 2.483536 3.046892 0.000000 4 C 1.380638 2.487611 1.404115 0.000000 5 H 1.097331 2.140011 3.426994 2.109714 0.000000 6 H 2.109950 3.429732 2.143389 1.097079 2.352198 7 H 3.378884 4.089191 1.094021 2.096417 4.188291 8 H 2.096613 1.094205 4.092286 3.384402 2.354942 9 C 3.250371 3.033209 2.231883 2.947436 4.226725 10 H 3.658996 3.381515 2.128214 3.207397 4.727838 11 H 4.132519 4.020538 2.952021 3.707737 5.017752 12 C 2.946398 2.242147 3.046742 3.262513 3.820429 13 H 3.185363 2.101023 3.404990 3.664449 4.097014 14 H 3.710167 2.974787 4.028299 4.141773 4.408971 15 H 2.141103 1.089830 3.185592 2.940829 2.940645 16 H 2.944613 3.198031 1.090201 2.139834 3.948792 6 7 8 9 10 6 H 0.000000 7 H 2.362129 0.000000 8 H 4.191904 5.099342 0.000000 9 C 3.830439 2.732163 3.821127 0.000000 10 H 4.131678 2.623060 4.300240 1.095254 0.000000 11 H 4.417482 3.097501 4.708530 1.090239 1.792273 12 C 4.236217 3.819573 2.746507 1.391076 2.103974 13 H 4.730528 4.317494 2.584645 2.098805 2.311942 14 H 5.022278 4.696120 3.132703 2.144603 2.977774 15 H 3.945357 4.279262 1.818732 3.313851 3.314805 16 H 2.935305 1.817669 4.292181 2.642937 2.093950 11 12 13 14 15 11 H 0.000000 12 C 2.132520 0.000000 13 H 2.968770 1.095503 0.000000 14 H 2.433823 1.089565 1.793016 0.000000 15 H 4.385481 2.650861 2.079405 3.504604 0.000000 16 H 3.481867 3.353513 3.372642 4.421307 2.953716 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 -1.342258 0.703941 -0.256062 2 6 0 -0.391359 1.525501 0.370217 3 6 0 -0.425421 -1.521173 0.357312 4 6 0 -1.362821 -0.676541 -0.258657 5 1 0 -2.128053 1.202292 -0.837705 6 1 0 -2.164098 -1.149628 -0.839800 7 1 0 -0.436863 -2.543638 -0.031684 8 1 0 -0.392550 2.555409 0.000661 9 6 0 1.583365 -0.710205 -0.179727 10 1 0 1.619445 -1.155700 0.820180 11 1 0 2.252328 -1.245118 -0.854247 12 6 0 1.603636 0.680457 -0.206944 13 1 0 1.635981 1.155825 0.779517 14 1 0 2.280545 1.188227 -0.893323 15 1 0 -0.305858 1.466895 1.455106 16 1 0 -0.351723 -1.486445 1.444465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2529010 3.4032459 2.1138658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 139.0543194747 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=883444. SCF Done: E(RAM1) = 0.186284620311 A.U. after 15 cycles Convg = 0.6820D-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 0.016793870 0.001569756 0.007020077 2 6 -0.030355767 -0.000925059 -0.021868518 3 6 -0.023340600 -0.016564439 -0.020414997 4 6 0.014193833 0.007576926 0.008453881 5 1 -0.008102002 -0.006598797 0.004880162 6 1 -0.010507350 0.000037158 0.005182206 7 1 -0.001514762 0.006594629 0.008791545 8 1 0.003071742 -0.006079801 0.008900989 9 6 0.028581113 -0.007421521 -0.004420651 10 1 0.005287796 0.007875836 -0.001113969 11 1 -0.025072571 0.001907412 -0.009201142 12 6 0.021083367 0.024813929 -0.007031734 13 1 0.009446283 -0.003629930 0.000258095 14 1 -0.019529239 -0.015677458 -0.009397447 15 1 0.006575879 0.012541640 0.015046284 16 1 0.013388408 -0.006020283 0.014915219 ------------------------------------------------------------------- Cartesian Forces: Max 0.030355767 RMS 0.013159105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017316364 RMS 0.006706606 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09769 -0.00367 -0.00027 0.00576 0.00809 Eigenvalues --- 0.01169 0.01286 0.01512 0.01720 0.02033 Eigenvalues --- 0.02091 0.02497 0.02804 0.03781 0.03891 Eigenvalues --- 0.04193 0.04298 0.05240 0.05639 0.05703 Eigenvalues --- 0.07337 0.08422 0.08974 0.10309 0.11050 Eigenvalues --- 0.11379 0.11502 0.12686 0.28092 0.29366 Eigenvalues --- 0.32552 0.35641 0.37166 0.38750 0.38771 Eigenvalues --- 0.40391 0.40710 0.41188 0.42844 0.42985 Eigenvalues --- 0.43323 0.67074 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 -0.57658 -0.48971 0.24205 0.24096 -0.20401 D38 D8 R16 D26 D7 1 -0.17584 -0.13781 0.13440 0.13231 -0.12806 RFO step: Lambda0=2.885680742D-04 Lambda=-4.45734285D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.06708877 RMS(Int)= 0.00382017 Iteration 2 RMS(Cart)= 0.00374426 RMS(Int)= 0.00200169 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00200169 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00200169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65330 -0.01404 0.00000 -0.00331 -0.00266 2.65064 R2 2.60903 0.00112 0.00000 0.01284 0.01369 2.62272 R3 2.07366 0.00645 0.00000 0.00612 0.00612 2.07977 R4 2.06775 0.00692 0.00000 0.00604 0.00604 2.07379 R5 4.23704 -0.01517 0.00000 -0.15644 -0.15768 4.07937 R6 3.97036 0.00096 0.00000 0.07567 0.07678 4.04713 R7 2.05948 0.00650 0.00000 0.00593 0.00593 2.06541 R8 2.65339 -0.01305 0.00000 -0.00329 -0.00296 2.65043 R9 2.06740 0.00719 0.00000 0.00451 0.00451 2.07191 R10 4.21765 -0.01600 0.00000 0.05191 0.04926 4.26691 R11 4.02174 0.00039 0.00000 0.04134 0.04236 4.06410 R12 2.06018 0.00629 0.00000 0.00202 0.00202 2.06220 R13 2.07318 0.00641 0.00000 0.00715 0.00715 2.08033 R14 2.06973 0.00768 0.00000 0.00757 0.00846 2.07819 R15 2.06025 0.00592 0.00000 0.00277 0.00277 2.06303 R16 2.62875 -0.00713 0.00000 -0.00524 -0.00602 2.62274 R17 2.07020 0.00763 0.00000 0.01358 0.01507 2.08527 R18 2.05898 0.00554 0.00000 0.00300 0.00300 2.06198 A1 2.20929 0.00097 0.00000 -0.00603 -0.00796 2.20134 A2 2.04392 -0.00156 0.00000 0.00267 0.00351 2.04743 A3 2.02911 0.00049 0.00000 0.00273 0.00373 2.03284 A4 1.98162 0.00277 0.00000 0.01623 0.01703 1.99865 A5 1.84133 -0.00374 0.00000 0.00920 0.01090 1.85223 A6 2.26196 0.00001 0.00000 0.00835 0.00917 2.27113 A7 2.05521 0.00649 0.00000 0.01748 0.01535 2.07057 A8 1.84292 -0.00380 0.00000 -0.03468 -0.03414 1.80877 A9 1.80540 -0.00505 0.00000 -0.01546 -0.01811 1.78729 A10 1.96807 0.00171 0.00000 0.01372 0.01266 1.98073 A11 1.73775 -0.00701 0.00000 -0.03882 -0.04053 1.69722 A12 1.28795 -0.00964 0.00000 -0.06232 -0.05960 1.22835 A13 1.98147 0.00286 0.00000 0.01624 0.01556 1.99704 A14 1.85120 -0.00358 0.00000 -0.04270 -0.04102 1.81018 A15 2.25696 -0.00009 0.00000 -0.00514 -0.00750 2.24946 A16 2.05266 0.00649 0.00000 0.04316 0.03946 2.09212 A17 1.83739 -0.00399 0.00000 -0.00232 -0.00255 1.83484 A18 1.82128 -0.00482 0.00000 -0.05647 -0.05610 1.76518 A19 1.96606 0.00166 0.00000 0.02643 0.02437 1.99043 A20 1.73912 -0.00699 0.00000 -0.06661 -0.06697 1.67216 A21 1.27938 -0.00980 0.00000 -0.03724 -0.03482 1.24457 A22 2.20273 0.00192 0.00000 -0.00156 -0.00380 2.19892 A23 2.02979 0.00034 0.00000 0.00086 0.00182 2.03161 A24 2.04945 -0.00236 0.00000 -0.00052 0.00051 2.04996 A25 2.12099 -0.01732 0.00000 -0.06115 -0.05969 2.06130 A26 1.96175 0.00057 0.00000 -0.02441 -0.02614 1.93561 A27 1.92309 -0.00291 0.00000 0.00458 0.00312 1.92620 A28 2.00867 0.00027 0.00000 0.02105 0.02047 2.02914 A29 2.05946 0.01095 0.00000 0.04986 0.04698 2.10644 A30 1.93775 0.00195 0.00000 0.03538 0.03329 1.97104 A31 2.14040 -0.01696 0.00000 -0.14467 -0.14477 1.99564 A32 2.00051 0.00158 0.00000 -0.00733 -0.00731 1.99319 A33 2.07976 0.00940 0.00000 0.03736 0.03049 2.11024 A34 1.92483 -0.00348 0.00000 0.00872 0.01426 1.93909 D1 2.83779 -0.00470 0.00000 -0.00238 -0.00108 2.83672 D2 0.82799 0.00075 0.00000 0.02548 0.02473 0.85272 D3 0.50626 0.00058 0.00000 -0.00985 -0.00616 0.50011 D4 -1.09058 0.00870 0.00000 0.05867 0.06006 -1.03052 D5 -0.25721 -0.00229 0.00000 0.01462 0.01515 -0.24206 D6 -2.26701 0.00316 0.00000 0.04248 0.04095 -2.22606 D7 -2.58874 0.00298 0.00000 0.00715 0.01007 -2.57867 D8 2.09760 0.01110 0.00000 0.07567 0.07628 2.17388 D9 -0.01081 -0.00002 0.00000 -0.01316 -0.01226 -0.02307 D10 -3.09786 0.00226 0.00000 0.01424 0.01430 -3.08356 D11 3.08454 -0.00246 0.00000 -0.03004 -0.02837 3.05617 D12 -0.00251 -0.00017 0.00000 -0.00263 -0.00181 -0.00432 D13 -0.71025 -0.00026 0.00000 0.05054 0.05137 -0.65888 D14 1.90779 -0.00743 0.00000 -0.06926 -0.06263 1.84517 D15 -2.81351 0.00024 0.00000 0.04432 0.04333 -2.77018 D16 -0.19546 -0.00693 0.00000 -0.07548 -0.07067 -0.26613 D17 1.42721 0.00244 0.00000 0.05636 0.05468 1.48189 D18 -2.23793 -0.00473 0.00000 -0.06343 -0.05932 -2.29725 D19 -2.80995 0.00420 0.00000 0.00828 0.00827 -2.80169 D20 0.27655 0.00197 0.00000 -0.01936 -0.01851 0.25804 D21 -0.80084 -0.00133 0.00000 -0.01235 -0.01213 -0.81297 D22 2.28567 -0.00356 0.00000 -0.03999 -0.03891 2.24676 D23 -0.45529 -0.00068 0.00000 -0.08214 -0.08275 -0.53805 D24 2.63122 -0.00291 0.00000 -0.10978 -0.10953 2.52168 D25 1.12471 -0.00909 0.00000 -0.10134 -0.10357 1.02114 D26 -2.07197 -0.01132 0.00000 -0.12898 -0.13035 -2.20231 D27 -1.93094 0.00675 0.00000 0.13561 0.13439 -1.79656 D28 0.65296 0.00045 0.00000 0.08898 0.08852 0.74148 D29 0.17425 0.00631 0.00000 0.13230 0.13151 0.30576 D30 2.75815 0.00002 0.00000 0.08567 0.08565 2.84380 D31 2.21324 0.00407 0.00000 0.13416 0.13201 2.34525 D32 -1.48604 -0.00222 0.00000 0.08754 0.08615 -1.39989 D33 0.03229 -0.00024 0.00000 -0.08712 -0.08798 -0.05569 D34 1.34132 0.00824 0.00000 0.04040 0.04096 1.38228 D35 -2.60622 0.01546 0.00000 0.08954 0.09316 -2.51307 D36 -1.32644 -0.00795 0.00000 -0.08138 -0.08236 -1.40880 D37 -0.01741 0.00053 0.00000 0.04615 0.04657 0.02917 D38 2.31823 0.00775 0.00000 0.09528 0.09878 2.41701 D39 2.63762 -0.01601 0.00000 -0.16960 -0.17315 2.46447 D40 -2.33653 -0.00753 0.00000 -0.04207 -0.04421 -2.38074 D41 -0.00089 -0.00031 0.00000 0.00706 0.00799 0.00710 Item Value Threshold Converged? Maximum Force 0.017316 0.000450 NO RMS Force 0.006707 0.000300 NO Maximum Displacement 0.295669 0.001800 NO RMS Displacement 0.067105 0.001200 NO Predicted change in Energy=-2.264599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053075 1.431464 0.415910 2 6 0 2.205734 0.958422 1.060158 3 6 0 1.214553 3.831363 1.044790 4 6 0 0.606221 2.745328 0.398573 5 1 0 0.409025 0.687664 -0.077255 6 1 0 -0.352042 2.929806 -0.110940 7 1 0 0.556777 4.695474 1.195637 8 1 0 2.228476 -0.128034 1.213085 9 6 0 1.643745 3.048335 3.118674 10 1 0 2.352263 3.851726 2.869730 11 1 0 0.986272 3.360319 3.932444 12 6 0 2.140410 1.753421 3.066082 13 1 0 3.210514 1.689637 2.804410 14 1 0 1.878898 1.021294 3.831729 15 1 0 3.174015 1.378797 0.776784 16 1 0 2.247335 4.094366 0.810134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402658 0.000000 3 C 2.486178 3.039156 0.000000 4 C 1.387882 2.487804 1.402546 0.000000 5 H 1.100569 2.143638 3.433760 2.121151 0.000000 6 H 2.120601 3.435119 2.145399 1.100865 2.368029 7 H 3.392351 4.086927 1.096409 2.107327 4.207687 8 H 2.109287 1.097401 4.090622 3.398727 2.375025 9 C 3.204387 2.986814 2.257949 2.926980 4.160681 10 H 3.683313 3.415733 2.150629 3.221707 4.740484 11 H 4.011353 3.937794 2.934713 3.607061 4.853245 12 C 2.882597 2.158708 3.043137 3.233144 3.743541 13 H 3.228952 2.141652 3.415716 3.699307 4.142014 14 H 3.538085 2.791483 4.013088 4.047043 4.189510 15 H 2.152067 1.092970 3.150619 2.933260 2.975268 16 H 2.944947 3.146170 1.091271 2.163918 3.971456 6 7 8 9 10 6 H 0.000000 7 H 2.377116 0.000000 8 H 4.214558 5.105008 0.000000 9 C 3.798370 2.755474 3.750000 0.000000 10 H 4.128874 2.595818 4.312573 1.099731 0.000000 11 H 4.280815 3.075259 4.594190 1.091707 1.799103 12 C 4.205909 3.829117 2.642200 1.387893 2.118094 13 H 4.767503 4.320362 2.607803 2.097520 2.327120 14 H 4.915704 4.711325 2.881050 2.161629 3.026691 15 H 3.953069 4.245671 1.831650 3.257842 3.342316 16 H 2.993549 1.835192 4.241625 2.605351 2.076492 11 12 13 14 15 11 H 0.000000 12 C 2.159801 0.000000 13 H 3.001814 1.103477 0.000000 14 H 2.505586 1.091152 1.809770 0.000000 15 H 4.320976 2.539600 2.051638 3.337338 0.000000 16 H 3.446436 3.252807 3.269185 4.325453 2.869523 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 -1.247966 0.821645 -0.261195 2 6 0 -0.221481 1.535260 0.374833 3 6 0 -0.576031 -1.483127 0.385033 4 6 0 -1.417219 -0.555806 -0.247119 5 1 0 -1.956879 1.396794 -0.875929 6 1 0 -2.248941 -0.953002 -0.849097 7 1 0 -0.674718 -2.510491 0.015037 8 1 0 -0.084323 2.560257 0.007604 9 6 0 1.496662 -0.831876 -0.229904 10 1 0 1.543685 -1.367439 0.729454 11 1 0 2.005154 -1.402947 -1.009096 12 6 0 1.620240 0.549159 -0.168939 13 1 0 1.781796 0.944400 0.848581 14 1 0 2.221377 1.090945 -0.900865 15 1 0 -0.112714 1.442549 1.458418 16 1 0 -0.399663 -1.412591 1.459644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2405069 3.4900864 2.1573420 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 139.4235493795 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=883444. SCF Done: E(RAM1) = 0.164637462158 A.U. after 14 cycles Convg = 0.6825D-08 -V/T = 1.0077 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 0.011423548 0.007076128 0.003687018 2 6 -0.025435590 0.000148267 -0.013249988 3 6 -0.020907270 -0.019972099 -0.014724318 4 6 0.014814270 0.003389679 0.007672956 5 1 -0.005784844 -0.003711425 0.005396502 6 1 -0.006804260 -0.000309048 0.005533167 7 1 0.000634303 0.004726413 0.006279836 8 1 0.002999039 -0.003235957 0.006006571 9 6 0.022729060 0.002900857 -0.006217040 10 1 0.003821788 0.004342903 0.002066162 11 1 -0.020000048 -0.002051421 -0.010567121 12 6 0.019471763 0.015531282 -0.007486192 13 1 0.005858065 -0.002066445 0.003368699 14 1 -0.015163130 -0.010335784 -0.009954613 15 1 0.003814389 0.009715599 0.010588061 16 1 0.008528918 -0.006148949 0.011600302 ------------------------------------------------------------------- Cartesian Forces: Max 0.025435590 RMS 0.010583092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017346203 RMS 0.005649695 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09645 -0.00166 0.00262 0.00576 0.00929 Eigenvalues --- 0.01147 0.01316 0.01513 0.01745 0.02029 Eigenvalues --- 0.02142 0.02491 0.02802 0.03755 0.03842 Eigenvalues --- 0.04174 0.04321 0.05221 0.05543 0.05682 Eigenvalues --- 0.07227 0.08267 0.08758 0.10227 0.11021 Eigenvalues --- 0.11263 0.11485 0.12644 0.28140 0.29360 Eigenvalues --- 0.32463 0.35527 0.37105 0.38750 0.38772 Eigenvalues --- 0.40390 0.40696 0.41188 0.42860 0.42981 Eigenvalues --- 0.43249 0.67297 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 0.61559 0.46772 -0.24681 -0.23574 0.22427 D38 R16 D8 A32 D7 1 0.15979 -0.13488 0.12620 0.11731 0.11556 RFO step: Lambda0=1.642639245D-03 Lambda=-3.54523846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.07958008 RMS(Int)= 0.00590395 Iteration 2 RMS(Cart)= 0.00563719 RMS(Int)= 0.00221333 Iteration 3 RMS(Cart)= 0.00003592 RMS(Int)= 0.00221290 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00221290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65064 -0.01259 0.00000 -0.03506 -0.03498 2.61566 R2 2.62272 -0.00779 0.00000 0.00813 0.00918 2.63190 R3 2.07977 0.00348 0.00000 0.00686 0.00686 2.08664 R4 2.07379 0.00410 0.00000 0.00533 0.00533 2.07911 R5 4.07937 -0.01530 0.00000 0.01088 0.00676 4.08613 R6 4.04713 0.00217 0.00000 0.05802 0.05958 4.10672 R7 2.06541 0.00437 0.00000 0.00460 0.00460 2.07001 R8 2.65043 -0.01618 0.00000 -0.03975 -0.03861 2.61181 R9 2.07191 0.00421 0.00000 0.00695 0.00695 2.07886 R10 4.26691 -0.01735 0.00000 -0.08334 -0.08401 4.18290 R11 4.06410 0.00135 0.00000 0.06344 0.06428 4.12838 R12 2.06220 0.00410 0.00000 0.00621 0.00621 2.06841 R13 2.08033 0.00331 0.00000 0.00726 0.00726 2.08759 R14 2.07819 0.00371 0.00000 0.00216 0.00270 2.08089 R15 2.06303 0.00358 0.00000 0.00297 0.00297 2.06600 R16 2.62274 -0.00546 0.00000 -0.01694 -0.01800 2.60474 R17 2.08527 0.00388 0.00000 0.00603 0.00859 2.09386 R18 2.06198 0.00358 0.00000 0.00493 0.00493 2.06691 A1 2.20134 0.00077 0.00000 -0.00464 -0.00831 2.19303 A2 2.04743 -0.00105 0.00000 0.00673 0.00814 2.05557 A3 2.03284 0.00018 0.00000 -0.00417 -0.00258 2.03026 A4 1.99865 0.00191 0.00000 0.01669 0.01659 2.01524 A5 1.85223 -0.00212 0.00000 -0.03446 -0.03158 1.82065 A6 2.27113 0.00053 0.00000 0.02405 0.01820 2.28933 A7 2.07057 0.00389 0.00000 0.04288 0.03886 2.10943 A8 1.80877 -0.00273 0.00000 -0.00557 -0.00587 1.80290 A9 1.78729 -0.00412 0.00000 -0.09175 -0.09045 1.69684 A10 1.98073 0.00108 0.00000 0.02045 0.01794 1.99867 A11 1.69722 -0.00509 0.00000 -0.07399 -0.07594 1.62128 A12 1.22835 -0.00624 0.00000 -0.03132 -0.02669 1.20165 A13 1.99704 0.00193 0.00000 0.02059 0.02089 2.01793 A14 1.81018 -0.00149 0.00000 -0.00603 -0.00391 1.80627 A15 2.24946 0.00077 0.00000 -0.01892 -0.01791 2.23155 A16 2.09212 0.00355 0.00000 0.03001 0.02665 2.11877 A17 1.83484 -0.00345 0.00000 -0.02303 -0.02271 1.81212 A18 1.76518 -0.00390 0.00000 0.00521 0.00365 1.76883 A19 1.99043 0.00103 0.00000 0.00973 0.00769 1.99812 A20 1.67216 -0.00503 0.00000 -0.06364 -0.06481 1.60734 A21 1.24457 -0.00697 0.00000 -0.08499 -0.08333 1.16123 A22 2.19892 0.00183 0.00000 0.00388 0.00150 2.20042 A23 2.03161 0.00000 0.00000 -0.00595 -0.00488 2.02674 A24 2.04996 -0.00192 0.00000 0.00025 0.00133 2.05129 A25 2.06130 -0.01327 0.00000 -0.14786 -0.14674 1.91456 A26 1.93561 -0.00016 0.00000 0.03093 0.02753 1.96313 A27 1.92620 -0.00147 0.00000 0.02612 0.02906 1.95527 A28 2.02914 -0.00131 0.00000 0.00016 0.00013 2.02927 A29 2.10644 0.00738 0.00000 0.03249 0.02599 2.13243 A30 1.97104 -0.00022 0.00000 -0.02516 -0.02832 1.94272 A31 1.99564 -0.01232 0.00000 -0.08081 -0.07969 1.91595 A32 1.99319 0.00086 0.00000 0.03900 0.03789 2.03108 A33 2.11024 0.00628 0.00000 0.03668 0.03139 2.14163 A34 1.93909 -0.00221 0.00000 0.00075 0.00076 1.93985 D1 2.83672 -0.00287 0.00000 0.01166 0.01120 2.84792 D2 0.85272 0.00078 0.00000 0.03134 0.02977 0.88249 D3 0.50011 0.00132 0.00000 0.12879 0.13176 0.63186 D4 -1.03052 0.00662 0.00000 0.12523 0.12741 -0.90311 D5 -0.24206 -0.00103 0.00000 0.05308 0.05228 -0.18979 D6 -2.22606 0.00262 0.00000 0.07276 0.07084 -2.15522 D7 -2.57867 0.00316 0.00000 0.17021 0.17283 -2.40584 D8 2.17388 0.00845 0.00000 0.16665 0.16849 2.34237 D9 -0.02307 0.00028 0.00000 0.02174 0.02250 -0.00058 D10 -3.08356 0.00185 0.00000 0.04915 0.04892 -3.03465 D11 3.05617 -0.00158 0.00000 -0.01902 -0.01770 3.03847 D12 -0.00432 -0.00001 0.00000 0.00839 0.00872 0.00440 D13 -0.65888 0.00016 0.00000 -0.12178 -0.12080 -0.77968 D14 1.84517 -0.00562 0.00000 -0.19905 -0.19598 1.64919 D15 -2.77018 0.00027 0.00000 -0.12233 -0.12280 -2.89298 D16 -0.26613 -0.00551 0.00000 -0.19961 -0.19798 -0.46410 D17 1.48189 0.00154 0.00000 -0.11789 -0.11680 1.36508 D18 -2.29725 -0.00424 0.00000 -0.19517 -0.19198 -2.48923 D19 -2.80169 0.00254 0.00000 0.00085 -0.00002 -2.80171 D20 0.25804 0.00104 0.00000 -0.02708 -0.02703 0.23101 D21 -0.81297 -0.00158 0.00000 -0.02065 -0.01990 -0.83287 D22 2.24676 -0.00308 0.00000 -0.04858 -0.04691 2.19985 D23 -0.53805 -0.00076 0.00000 0.01572 0.01353 -0.52451 D24 2.52168 -0.00226 0.00000 -0.01220 -0.01348 2.50821 D25 1.02114 -0.00727 0.00000 -0.09024 -0.09159 0.92955 D26 -2.20231 -0.00877 0.00000 -0.11816 -0.11860 -2.32091 D27 -1.79656 0.00613 0.00000 0.03141 0.02592 -1.77063 D28 0.74148 0.00026 0.00000 -0.07664 -0.07753 0.66395 D29 0.30576 0.00610 0.00000 0.04166 0.03771 0.34347 D30 2.84380 0.00023 0.00000 -0.06639 -0.06575 2.77805 D31 2.34525 0.00455 0.00000 0.02370 0.02026 2.36552 D32 -1.39989 -0.00132 0.00000 -0.08436 -0.08320 -1.48309 D33 -0.05569 0.00008 0.00000 0.11853 0.11860 0.06291 D34 1.38228 0.00860 0.00000 0.14976 0.14949 1.53177 D35 -2.51307 0.01405 0.00000 0.25135 0.25456 -2.25850 D36 -1.40880 -0.00844 0.00000 0.02917 0.02864 -1.38016 D37 0.02917 0.00008 0.00000 0.06041 0.05953 0.08870 D38 2.41701 0.00553 0.00000 0.16200 0.16460 2.58161 D39 2.46447 -0.01423 0.00000 -0.06406 -0.06746 2.39701 D40 -2.38074 -0.00571 0.00000 -0.03283 -0.03657 -2.41731 D41 0.00710 -0.00026 0.00000 0.06876 0.06850 0.07560 Item Value Threshold Converged? Maximum Force 0.017346 0.000450 NO RMS Force 0.005650 0.000300 NO Maximum Displacement 0.341043 0.001800 NO RMS Displacement 0.081641 0.001200 NO Predicted change in Energy=-2.126766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068050 1.426085 0.432710 2 6 0 2.236796 0.989379 1.032025 3 6 0 1.200902 3.819051 1.043422 4 6 0 0.592220 2.735001 0.439620 5 1 0 0.402658 0.665510 -0.012304 6 1 0 -0.410294 2.890427 0.002382 7 1 0 0.548623 4.683197 1.238292 8 1 0 2.315577 -0.098208 1.178415 9 6 0 1.703742 3.069407 3.064496 10 1 0 2.466836 3.825939 2.823882 11 1 0 0.972368 3.440249 3.787564 12 6 0 2.121296 1.755878 3.050595 13 1 0 3.203485 1.585163 2.884936 14 1 0 1.698426 0.994283 3.712009 15 1 0 3.190277 1.491938 0.836542 16 1 0 2.244310 4.076082 0.835358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384146 0.000000 3 C 2.473238 3.013345 0.000000 4 C 1.392739 2.470378 1.382112 0.000000 5 H 1.104201 2.135317 3.420025 2.126726 0.000000 6 H 2.124848 3.417783 2.131211 1.104704 2.368831 7 H 3.395224 4.066542 1.100087 2.106002 4.210357 8 H 2.106151 1.100220 4.075002 3.397477 2.379146 9 C 3.167161 2.956619 2.213494 2.870066 4.115609 10 H 3.665189 3.362996 2.184646 3.223203 4.721557 11 H 3.914212 3.898530 2.779575 3.442472 4.739488 12 C 2.841024 2.162287 3.022011 3.180243 3.677496 13 H 3.255580 2.173182 3.520194 3.757712 4.133327 14 H 3.367139 2.733528 3.917678 3.868115 3.956970 15 H 2.161312 1.095402 3.068529 2.907345 3.028918 16 H 2.927148 3.092971 1.094556 2.164372 3.967646 6 7 8 9 10 6 H 0.000000 7 H 2.379290 0.000000 8 H 4.212525 5.097798 0.000000 9 C 3.725282 2.696969 3.737034 0.000000 10 H 4.136898 2.632210 4.257860 1.101158 0.000000 11 H 4.067144 2.867624 4.597015 1.093279 1.819581 12 C 4.121621 3.785094 2.642052 1.378369 2.110912 13 H 4.803356 4.399721 2.556234 2.117652 2.359546 14 H 4.669410 4.587963 2.827279 2.173808 3.065534 15 H 3.951672 4.162196 1.846766 3.108371 3.149675 16 H 3.024326 1.845616 4.188970 2.504928 2.016511 11 12 13 14 15 11 H 0.000000 12 C 2.168009 0.000000 13 H 3.038744 1.108025 0.000000 14 H 2.552571 1.093762 1.816147 0.000000 15 H 4.174155 2.472734 2.050556 3.277436 0.000000 16 H 3.276833 3.210257 3.365333 4.250952 2.751846 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 -1.231047 0.827740 -0.241696 2 6 0 -0.225757 1.519987 0.411027 3 6 0 -0.572074 -1.473243 0.381309 4 6 0 -1.388412 -0.556032 -0.253160 5 1 0 -1.917963 1.404046 -0.886115 6 1 0 -2.184396 -0.949630 -0.910322 7 1 0 -0.635443 -2.505600 0.006588 8 1 0 -0.080966 2.561320 0.086765 9 6 0 1.467904 -0.828622 -0.186588 10 1 0 1.564260 -1.299792 0.804000 11 1 0 1.848479 -1.471172 -0.985057 12 6 0 1.595649 0.543288 -0.224601 13 1 0 1.869631 1.038673 0.727894 14 1 0 2.020349 1.073774 -1.081648 15 1 0 -0.017319 1.340970 1.471409 16 1 0 -0.344208 -1.391298 1.448743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2575065 3.6006671 2.2160780 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 140.1098909270 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=883444. SCF Done: E(RAM1) = 0.144089985851 A.U. after 15 cycles Convg = 0.2343D-08 -V/T = 1.0068 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 0.002861527 0.004100440 -0.001283510 2 6 -0.012309077 -0.003993277 -0.011887958 3 6 -0.011609793 -0.004458221 -0.009514834 4 6 0.003320310 -0.001738758 -0.000826480 5 1 -0.003632349 -0.001747529 0.005260485 6 1 -0.004185902 -0.001156930 0.005551740 7 1 0.002385898 0.003049707 0.003709979 8 1 0.003757927 -0.000970825 0.004151101 9 6 0.017358953 0.002719750 0.000095776 10 1 0.003444352 0.003614932 0.004482380 11 1 -0.014301989 -0.002407506 -0.010675102 12 6 0.017981724 0.006188963 0.001612871 13 1 0.000979992 -0.000522013 0.003429588 14 1 -0.011859133 -0.004187583 -0.009657033 15 1 0.000582639 0.006863087 0.007618008 16 1 0.005224920 -0.005354238 0.007932988 ------------------------------------------------------------------- Cartesian Forces: Max 0.017981724 RMS 0.006893729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011252788 RMS 0.003591663 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09517 -0.00129 0.00367 0.00576 0.00851 Eigenvalues --- 0.01112 0.01291 0.01513 0.01764 0.02034 Eigenvalues --- 0.02156 0.02483 0.02812 0.03711 0.03807 Eigenvalues --- 0.04152 0.04268 0.05194 0.05527 0.05623 Eigenvalues --- 0.07109 0.08019 0.08454 0.10179 0.10972 Eigenvalues --- 0.11129 0.11455 0.12596 0.28144 0.29432 Eigenvalues --- 0.32387 0.35423 0.37031 0.38750 0.38771 Eigenvalues --- 0.40388 0.40683 0.41188 0.42866 0.42973 Eigenvalues --- 0.43174 0.67240 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 0.61113 0.47573 -0.26074 -0.24476 0.22212 D38 R16 D8 D4 A32 1 0.15504 -0.13585 0.12373 0.11336 0.11267 RFO step: Lambda0=5.072185851D-04 Lambda=-2.48480783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.07918057 RMS(Int)= 0.00902148 Iteration 2 RMS(Cart)= 0.00832702 RMS(Int)= 0.00215340 Iteration 3 RMS(Cart)= 0.00008897 RMS(Int)= 0.00215110 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00215110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61566 -0.00218 0.00000 -0.01494 -0.01380 2.60185 R2 2.63190 -0.00346 0.00000 0.00685 0.00776 2.63965 R3 2.08664 0.00127 0.00000 0.00271 0.00271 2.08934 R4 2.07911 0.00178 0.00000 0.00271 0.00271 2.08182 R5 4.08613 -0.00765 0.00000 -0.04093 -0.04036 4.04577 R6 4.10672 0.00315 0.00000 0.12222 0.12198 4.22870 R7 2.07001 0.00230 0.00000 0.00447 0.00447 2.07448 R8 2.61181 -0.00162 0.00000 -0.02985 -0.02995 2.58186 R9 2.07886 0.00164 0.00000 0.00077 0.00077 2.07963 R10 4.18290 -0.00943 0.00000 0.00262 -0.00152 4.18138 R11 4.12838 0.00343 0.00000 0.07754 0.07901 4.20739 R12 2.06841 0.00222 0.00000 0.00295 0.00295 2.07136 R13 2.08759 0.00144 0.00000 0.00327 0.00327 2.09086 R14 2.08089 0.00283 0.00000 0.00862 0.01134 2.09223 R15 2.06600 0.00169 0.00000 0.00131 0.00131 2.06731 R16 2.60474 -0.00247 0.00000 -0.01702 -0.01791 2.58683 R17 2.09386 -0.00020 0.00000 -0.00356 -0.00292 2.09094 R18 2.06691 0.00166 0.00000 0.00223 0.00223 2.06914 A1 2.19303 0.00024 0.00000 -0.00483 -0.00707 2.18596 A2 2.05557 -0.00053 0.00000 0.00264 0.00370 2.05927 A3 2.03026 0.00017 0.00000 0.00024 0.00125 2.03151 A4 2.01524 0.00178 0.00000 0.01884 0.01937 2.03461 A5 1.82065 -0.00144 0.00000 -0.00024 0.00163 1.82228 A6 2.28933 -0.00073 0.00000 -0.01933 -0.01852 2.27081 A7 2.10943 0.00200 0.00000 0.01557 0.01331 2.12273 A8 1.80290 -0.00195 0.00000 -0.02725 -0.02675 1.77616 A9 1.69684 -0.00294 0.00000 0.00029 -0.00119 1.69564 A10 1.99867 0.00029 0.00000 0.00437 0.00328 2.00195 A11 1.62128 -0.00362 0.00000 -0.04041 -0.04200 1.57928 A12 1.20165 -0.00319 0.00000 -0.05109 -0.04966 1.15200 A13 2.01793 0.00144 0.00000 0.02715 0.02720 2.04513 A14 1.80627 -0.00097 0.00000 -0.02253 -0.02006 1.78621 A15 2.23155 0.00070 0.00000 0.03100 0.02445 2.25600 A16 2.11877 0.00188 0.00000 0.01939 0.01608 2.13485 A17 1.81212 -0.00204 0.00000 -0.01801 -0.01790 1.79422 A18 1.76883 -0.00323 0.00000 -0.10985 -0.10802 1.66081 A19 1.99812 0.00036 0.00000 0.01423 0.01154 2.00966 A20 1.60734 -0.00355 0.00000 -0.06752 -0.07057 1.53677 A21 1.16123 -0.00402 0.00000 -0.01751 -0.01237 1.14886 A22 2.20042 -0.00013 0.00000 -0.01190 -0.01545 2.18497 A23 2.02674 0.00033 0.00000 0.00057 0.00234 2.02908 A24 2.05129 -0.00031 0.00000 0.00944 0.01102 2.06231 A25 1.91456 -0.01016 0.00000 -0.09341 -0.09251 1.82205 A26 1.96313 0.00037 0.00000 -0.02461 -0.02841 1.93472 A27 1.95527 -0.00117 0.00000 0.00824 0.00892 1.96419 A28 2.02927 -0.00006 0.00000 0.02477 0.02377 2.05304 A29 2.13243 0.00435 0.00000 0.03039 0.02464 2.15707 A30 1.94272 0.00052 0.00000 0.02405 0.01997 1.96269 A31 1.91595 -0.00889 0.00000 -0.14733 -0.14689 1.76906 A32 2.03108 -0.00004 0.00000 0.00969 0.00925 2.04033 A33 2.14163 0.00307 0.00000 0.01300 0.00698 2.14861 A34 1.93985 -0.00024 0.00000 0.02580 0.02865 1.96850 D1 2.84792 -0.00207 0.00000 -0.01405 -0.01330 2.83462 D2 0.88249 0.00034 0.00000 0.00999 0.00885 0.89134 D3 0.63186 0.00164 0.00000 -0.01772 -0.01577 0.61609 D4 -0.90311 0.00497 0.00000 0.05372 0.05435 -0.84876 D5 -0.18979 -0.00061 0.00000 0.00926 0.00937 -0.18041 D6 -2.15522 0.00179 0.00000 0.03330 0.03152 -2.12369 D7 -2.40584 0.00310 0.00000 0.00559 0.00690 -2.39894 D8 2.34237 0.00643 0.00000 0.07703 0.07703 2.41940 D9 -0.00058 0.00019 0.00000 -0.01014 -0.01098 -0.01156 D10 -3.03465 0.00146 0.00000 0.01059 0.00961 -3.02503 D11 3.03847 -0.00129 0.00000 -0.03302 -0.03319 3.00527 D12 0.00440 -0.00002 0.00000 -0.01229 -0.01260 -0.00820 D13 -0.77968 -0.00054 0.00000 0.08837 0.08947 -0.69021 D14 1.64919 -0.00452 0.00000 -0.01765 -0.01285 1.63634 D15 -2.89298 -0.00105 0.00000 0.07941 0.07887 -2.81410 D16 -0.46410 -0.00503 0.00000 -0.02661 -0.02345 -0.48755 D17 1.36508 0.00003 0.00000 0.09117 0.09018 1.45526 D18 -2.48923 -0.00395 0.00000 -0.01485 -0.01214 -2.50137 D19 -2.80171 0.00140 0.00000 -0.02407 -0.02318 -2.82489 D20 0.23101 0.00015 0.00000 -0.04556 -0.04465 0.18636 D21 -0.83287 -0.00098 0.00000 -0.04716 -0.04512 -0.87799 D22 2.19985 -0.00223 0.00000 -0.06865 -0.06659 2.13327 D23 -0.52451 -0.00149 0.00000 -0.14400 -0.14707 -0.67158 D24 2.50821 -0.00274 0.00000 -0.16549 -0.16853 2.33967 D25 0.92955 -0.00530 0.00000 -0.13798 -0.13938 0.79017 D26 -2.32091 -0.00655 0.00000 -0.15948 -0.16084 -2.48176 D27 -1.77063 0.00453 0.00000 0.22041 0.21692 -1.55372 D28 0.66395 0.00071 0.00000 0.14181 0.14119 0.80514 D29 0.34347 0.00484 0.00000 0.23324 0.23125 0.57472 D30 2.77805 0.00102 0.00000 0.15463 0.15552 2.93358 D31 2.36552 0.00385 0.00000 0.22552 0.22256 2.58808 D32 -1.48309 0.00003 0.00000 0.14692 0.14684 -1.33625 D33 0.06291 0.00009 0.00000 -0.13249 -0.13206 -0.06915 D34 1.53177 0.00601 0.00000 -0.02640 -0.02543 1.50634 D35 -2.25850 0.01055 0.00000 0.06476 0.06713 -2.19137 D36 -1.38016 -0.00643 0.00000 -0.17262 -0.17193 -1.55210 D37 0.08870 -0.00051 0.00000 -0.06653 -0.06531 0.02339 D38 2.58161 0.00403 0.00000 0.02463 0.02725 2.60886 D39 2.39701 -0.01125 0.00000 -0.28359 -0.28600 2.11101 D40 -2.41731 -0.00533 0.00000 -0.17750 -0.17938 -2.59669 D41 0.07560 -0.00079 0.00000 -0.08634 -0.08682 -0.01122 Item Value Threshold Converged? Maximum Force 0.011253 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.314066 0.001800 NO RMS Displacement 0.084576 0.001200 NO Predicted change in Energy=-1.577136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040012 1.424158 0.463601 2 6 0 2.219264 0.989663 1.025979 3 6 0 1.244294 3.804381 1.020622 4 6 0 0.588721 2.746078 0.457688 5 1 0 0.334470 0.662188 0.084080 6 1 0 -0.432435 2.912950 0.065780 7 1 0 0.656241 4.713965 1.215385 8 1 0 2.304067 -0.091558 1.219393 9 6 0 1.683914 3.059358 3.057206 10 1 0 2.394399 3.898085 2.924720 11 1 0 0.806171 3.342292 3.645676 12 6 0 2.187851 1.787384 3.012491 13 1 0 3.280311 1.686459 2.868830 14 1 0 1.754960 0.952540 3.573327 15 1 0 3.172647 1.496388 0.827539 16 1 0 2.320384 3.965054 0.887629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376841 0.000000 3 C 2.453052 2.978797 0.000000 4 C 1.396843 2.463051 1.366263 0.000000 5 H 1.105633 2.132337 3.402685 2.132328 0.000000 6 H 2.131399 3.413580 2.125510 1.106435 2.377900 7 H 3.396364 4.043432 1.100492 2.109797 4.219038 8 H 2.113398 1.101653 4.042396 3.402173 2.395074 9 C 3.132933 2.948919 2.212690 2.838148 4.050543 10 H 3.743232 3.477760 2.226457 3.267085 4.773214 11 H 3.722837 3.794009 2.701182 3.250542 4.482234 12 C 2.818919 2.140929 2.987661 3.162804 3.643717 13 H 3.297403 2.237732 3.470854 3.765774 4.181141 14 H 3.225519 2.589583 3.861358 3.779432 3.778484 15 H 2.164671 1.097765 3.013745 2.893992 3.050224 16 H 2.876683 2.980322 1.096117 2.160881 3.936810 6 7 8 9 10 6 H 0.000000 7 H 2.398012 0.000000 8 H 4.224492 5.080197 0.000000 9 C 3.667287 2.680698 3.700056 0.000000 10 H 4.139447 2.570735 4.339764 1.107161 0.000000 11 H 3.812366 2.794688 4.463391 1.093974 1.830615 12 C 4.100719 3.760358 2.599832 1.368894 2.122599 13 H 4.811014 4.334215 2.614390 2.113959 2.383119 14 H 4.575018 4.573335 2.632995 2.170279 3.083150 15 H 3.947600 4.103112 1.851905 3.103324 3.282072 16 H 3.059473 1.854094 4.070188 2.435661 2.039536 11 12 13 14 15 11 H 0.000000 12 C 2.174327 0.000000 13 H 3.076790 1.106478 0.000000 14 H 2.572227 1.094941 1.833480 0.000000 15 H 4.116973 2.414233 2.052947 3.137668 0.000000 16 H 3.207413 3.045464 3.168377 4.075282 2.612332 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 -1.205137 0.840201 -0.252023 2 6 0 -0.202304 1.517202 0.405005 3 6 0 -0.590271 -1.436158 0.424431 4 6 0 -1.387642 -0.544573 -0.235835 5 1 0 -1.854330 1.413559 -0.939216 6 1 0 -2.171909 -0.942819 -0.907046 7 1 0 -0.652593 -2.490662 0.115852 8 1 0 -0.001933 2.547489 0.070343 9 6 0 1.434254 -0.847655 -0.247105 10 1 0 1.622061 -1.431311 0.674785 11 1 0 1.600520 -1.433820 -1.155701 12 6 0 1.593551 0.510388 -0.182199 13 1 0 1.922942 0.930066 0.787165 14 1 0 1.911220 1.116800 -1.036744 15 1 0 0.024820 1.325753 1.461816 16 1 0 -0.255508 -1.271485 1.455105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2945863 3.6644351 2.2639722 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 140.6634011092 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=883444. SCF Done: E(RAM1) = 0.129176398875 A.U. after 14 cycles Convg = 0.4587D-08 -V/T = 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608841 -0.001351759 -0.002604986 2 6 -0.005691370 -0.005669512 -0.012608428 3 6 -0.002992812 0.006479993 -0.006122653 4 6 -0.004504930 -0.006249139 -0.005289972 5 1 -0.002482489 -0.000477390 0.004951406 6 1 -0.002229309 -0.001185860 0.004769787 7 1 0.002722188 0.002269752 0.001791314 8 1 0.003381131 0.000119777 0.001729599 9 6 0.012291919 0.009555236 0.005011053 10 1 -0.000382173 -0.000138443 0.004466048 11 1 -0.008381903 -0.003664925 -0.008857538 12 6 0.012744750 0.002356870 0.006701427 13 1 0.000854901 -0.000932669 0.003394446 14 1 -0.008090972 -0.002359976 -0.007565015 15 1 -0.000681096 0.005307361 0.005402223 16 1 0.002833325 -0.004059317 0.004831289 ------------------------------------------------------------------- Cartesian Forces: Max 0.012744750 RMS 0.005416408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009257070 RMS 0.002561825 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09451 0.00018 0.00386 0.00575 0.00873 Eigenvalues --- 0.01074 0.01273 0.01512 0.01740 0.02030 Eigenvalues --- 0.02146 0.02476 0.02797 0.03670 0.03757 Eigenvalues --- 0.04109 0.04228 0.05159 0.05492 0.05555 Eigenvalues --- 0.06996 0.07752 0.08062 0.10088 0.10904 Eigenvalues --- 0.10941 0.11425 0.12533 0.28209 0.29424 Eigenvalues --- 0.32303 0.35147 0.36871 0.38749 0.38771 Eigenvalues --- 0.40386 0.40651 0.41189 0.42872 0.42965 Eigenvalues --- 0.43043 0.67147 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 -0.61322 -0.47046 0.26068 0.25146 -0.22462 D38 R16 D8 D4 D26 1 -0.15924 0.13400 -0.12749 -0.11609 0.11411 RFO step: Lambda0=4.050762731D-07 Lambda=-1.74444468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.06775395 RMS(Int)= 0.00422178 Iteration 2 RMS(Cart)= 0.00406932 RMS(Int)= 0.00145521 Iteration 3 RMS(Cart)= 0.00001103 RMS(Int)= 0.00145518 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60185 0.00065 0.00000 0.00744 0.00736 2.60922 R2 2.63965 0.00055 0.00000 0.00170 0.00169 2.64134 R3 2.08934 0.00021 0.00000 -0.00076 -0.00076 2.08859 R4 2.08182 0.00045 0.00000 -0.00170 -0.00170 2.08012 R5 4.04577 -0.00043 0.00000 -0.01260 -0.01268 4.03309 R6 4.22870 0.00390 0.00000 0.14089 0.14011 4.36881 R7 2.07448 0.00088 0.00000 0.00178 0.00178 2.07626 R8 2.58186 0.00926 0.00000 0.05274 0.05280 2.63466 R9 2.07963 0.00074 0.00000 -0.00230 -0.00230 2.07733 R10 4.18138 -0.00315 0.00000 -0.06479 -0.06400 4.11738 R11 4.20739 0.00325 0.00000 0.13310 0.13216 4.33955 R12 2.07136 0.00160 0.00000 0.00258 0.00258 2.07394 R13 2.09086 0.00019 0.00000 -0.00306 -0.00306 2.08780 R14 2.09223 -0.00125 0.00000 -0.00098 0.00001 2.09224 R15 2.06731 0.00101 0.00000 0.00096 0.00096 2.06827 R16 2.58683 0.00247 0.00000 0.01424 0.01424 2.60108 R17 2.09094 -0.00036 0.00000 0.00074 0.00194 2.09288 R18 2.06914 0.00112 0.00000 0.00195 0.00195 2.07109 A1 2.18596 0.00000 0.00000 -0.01567 -0.01722 2.16874 A2 2.05927 -0.00016 0.00000 0.00571 0.00645 2.06572 A3 2.03151 0.00006 0.00000 0.00840 0.00914 2.04065 A4 2.03461 0.00076 0.00000 0.01910 0.01904 2.05365 A5 1.82228 -0.00057 0.00000 -0.01488 -0.01304 1.80924 A6 2.27081 -0.00004 0.00000 0.00192 0.00010 2.27091 A7 2.12273 0.00125 0.00000 0.00381 0.00218 2.12492 A8 1.77616 -0.00074 0.00000 -0.00625 -0.00657 1.76958 A9 1.69564 -0.00223 0.00000 -0.05560 -0.05531 1.64034 A10 2.00195 0.00020 0.00000 0.01284 0.01192 2.01387 A11 1.57928 -0.00300 0.00000 -0.04827 -0.04989 1.52939 A12 1.15200 -0.00173 0.00000 -0.00616 -0.00416 1.14783 A13 2.04513 0.00161 0.00000 0.01551 0.01582 2.06095 A14 1.78621 -0.00113 0.00000 -0.00966 -0.00808 1.77813 A15 2.25600 -0.00112 0.00000 -0.00318 -0.00388 2.25212 A16 2.13485 0.00040 0.00000 -0.01163 -0.01287 2.12198 A17 1.79422 -0.00101 0.00000 -0.01123 -0.01131 1.78291 A18 1.66081 -0.00186 0.00000 -0.03735 -0.03804 1.62277 A19 2.00966 -0.00016 0.00000 0.01780 0.01745 2.02711 A20 1.53677 -0.00206 0.00000 -0.02801 -0.02967 1.50710 A21 1.14886 -0.00118 0.00000 0.00129 0.00316 1.15202 A22 2.18497 -0.00059 0.00000 -0.01818 -0.01956 2.16540 A23 2.02908 0.00028 0.00000 0.01574 0.01647 2.04555 A24 2.06231 0.00022 0.00000 0.00133 0.00196 2.06427 A25 1.82205 -0.00596 0.00000 -0.12839 -0.13112 1.69092 A26 1.93472 0.00013 0.00000 0.00137 0.00031 1.93503 A27 1.96419 -0.00007 0.00000 0.02791 0.03119 1.99537 A28 2.05304 0.00038 0.00000 0.00575 0.00579 2.05883 A29 2.15707 0.00139 0.00000 -0.00100 -0.00718 2.14989 A30 1.96269 0.00088 0.00000 -0.00603 -0.00720 1.95549 A31 1.76906 -0.00649 0.00000 -0.11664 -0.11866 1.65041 A32 2.04033 0.00093 0.00000 0.01523 0.01551 2.05583 A33 2.14861 0.00163 0.00000 0.00276 -0.00257 2.14604 A34 1.96850 -0.00059 0.00000 0.01928 0.02113 1.98963 D1 2.83462 -0.00079 0.00000 0.02140 0.02158 2.85620 D2 0.89134 0.00011 0.00000 0.02946 0.02913 0.92047 D3 0.61609 0.00224 0.00000 0.09269 0.09383 0.70992 D4 -0.84876 0.00372 0.00000 0.09738 0.09795 -0.75081 D5 -0.18041 0.00021 0.00000 0.03590 0.03571 -0.14470 D6 -2.12369 0.00111 0.00000 0.04396 0.04326 -2.08043 D7 -2.39894 0.00323 0.00000 0.10719 0.10796 -2.29098 D8 2.41940 0.00472 0.00000 0.11189 0.11208 2.53148 D9 -0.01156 0.00011 0.00000 0.00486 0.00466 -0.00690 D10 -3.02503 0.00087 0.00000 0.01498 0.01446 -3.01058 D11 3.00527 -0.00089 0.00000 -0.00958 -0.00942 2.99585 D12 -0.00820 -0.00012 0.00000 0.00054 0.00037 -0.00783 D13 -0.69021 -0.00134 0.00000 -0.05163 -0.05231 -0.74253 D14 1.63634 -0.00360 0.00000 -0.14046 -0.13792 1.49842 D15 -2.81410 -0.00164 0.00000 -0.06411 -0.06537 -2.87948 D16 -0.48755 -0.00389 0.00000 -0.15294 -0.15098 -0.63853 D17 1.45526 -0.00106 0.00000 -0.06530 -0.06614 1.38912 D18 -2.50137 -0.00332 0.00000 -0.15413 -0.15175 -2.65312 D19 -2.82489 0.00046 0.00000 -0.02364 -0.02423 -2.84912 D20 0.18636 -0.00031 0.00000 -0.03301 -0.03317 0.15319 D21 -0.87799 -0.00077 0.00000 -0.03656 -0.03626 -0.91425 D22 2.13327 -0.00154 0.00000 -0.04594 -0.04521 2.08806 D23 -0.67158 -0.00193 0.00000 -0.07156 -0.07334 -0.74493 D24 2.33967 -0.00271 0.00000 -0.08093 -0.08229 2.25738 D25 0.79017 -0.00390 0.00000 -0.08025 -0.08064 0.70953 D26 -2.48176 -0.00468 0.00000 -0.08962 -0.08959 -2.57134 D27 -1.55372 0.00289 0.00000 0.12191 0.11831 -1.43541 D28 0.80514 0.00005 0.00000 0.01917 0.01950 0.82464 D29 0.57472 0.00381 0.00000 0.13059 0.12801 0.70273 D30 2.93358 0.00096 0.00000 0.02784 0.02920 2.96277 D31 2.58808 0.00309 0.00000 0.14151 0.13873 2.72681 D32 -1.33625 0.00024 0.00000 0.03876 0.03992 -1.29633 D33 -0.06915 -0.00021 0.00000 0.01528 0.01524 -0.05391 D34 1.50634 0.00329 0.00000 0.11052 0.11144 1.61778 D35 -2.19137 0.00709 0.00000 0.19240 0.19329 -1.99809 D36 -1.55210 -0.00410 0.00000 -0.09817 -0.09929 -1.65139 D37 0.02339 -0.00059 0.00000 -0.00293 -0.00309 0.02031 D38 2.60886 0.00320 0.00000 0.07895 0.07876 2.68763 D39 2.11101 -0.00783 0.00000 -0.17899 -0.17986 1.93115 D40 -2.59669 -0.00432 0.00000 -0.08374 -0.08365 -2.68034 D41 -0.01122 -0.00052 0.00000 -0.00186 -0.00181 -0.01302 Item Value Threshold Converged? Maximum Force 0.009257 0.000450 NO RMS Force 0.002562 0.000300 NO Maximum Displacement 0.312037 0.001800 NO RMS Displacement 0.068367 0.001200 NO Predicted change in Energy=-1.183761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017401 1.406380 0.485143 2 6 0 2.229909 1.006472 1.010820 3 6 0 1.263772 3.800164 1.023522 4 6 0 0.556774 2.726034 0.484820 5 1 0 0.305090 0.627659 0.156898 6 1 0 -0.481911 2.898315 0.150044 7 1 0 0.715072 4.730526 1.227886 8 1 0 2.372845 -0.067236 1.206719 9 6 0 1.711139 3.081067 3.031015 10 1 0 2.435755 3.917396 2.994850 11 1 0 0.747121 3.338892 3.480553 12 6 0 2.205235 1.796935 2.993103 13 1 0 3.304252 1.667650 2.948190 14 1 0 1.672816 0.940307 3.421908 15 1 0 3.150977 1.581205 0.842070 16 1 0 2.349027 3.897618 0.892403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380738 0.000000 3 C 2.465919 2.956062 0.000000 4 C 1.397736 2.456207 1.394203 0.000000 5 H 1.105232 2.139535 3.425624 2.138704 0.000000 6 H 2.141518 3.416720 2.150280 1.104818 2.403185 7 H 3.419505 4.026217 1.099276 2.143640 4.260119 8 H 2.128249 1.100752 4.027454 3.409048 2.420871 9 C 3.125270 2.941811 2.178823 2.818105 4.031964 10 H 3.823030 3.528771 2.296393 3.354126 4.839015 11 H 3.574931 3.706538 2.552783 3.063697 4.311943 12 C 2.802382 2.134218 2.962858 3.141995 3.608575 13 H 3.371135 2.311876 3.523567 3.838881 4.227040 14 H 3.044894 2.475495 3.754778 3.613981 3.553690 15 H 2.170278 1.098709 2.918604 2.857998 3.078601 16 H 2.854007 2.896021 1.097482 2.179657 3.925720 6 7 8 9 10 6 H 0.000000 7 H 2.439571 0.000000 8 H 4.249787 5.076137 0.000000 9 C 3.625309 2.638966 3.698340 0.000000 10 H 4.200502 2.596939 4.367912 1.107168 0.000000 11 H 3.577278 2.648052 4.406246 1.094481 1.849881 12 C 4.064084 3.733970 2.587352 1.376431 2.132954 13 H 4.866127 4.364001 2.628700 2.131341 2.412016 14 H 4.379696 4.482942 2.532241 2.176492 3.102823 15 H 3.925755 4.000088 1.858982 3.018972 3.256345 16 H 3.092558 1.864428 3.977364 2.376408 2.104327 11 12 13 14 15 11 H 0.000000 12 C 2.177461 0.000000 13 H 3.100868 1.107506 0.000000 14 H 2.571684 1.095973 1.847977 0.000000 15 H 3.978640 2.359641 2.113458 3.041590 0.000000 16 H 3.094640 2.974303 3.179854 3.949854 2.451820 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 -1.250080 0.779483 -0.246682 2 6 0 -0.282501 1.490817 0.434664 3 6 0 -0.483459 -1.458367 0.449793 4 6 0 -1.352529 -0.614479 -0.240406 5 1 0 -1.910600 1.326643 -0.943724 6 1 0 -2.090124 -1.069757 -0.925459 7 1 0 -0.468774 -2.522716 0.175288 8 1 0 -0.123694 2.541604 0.147813 9 6 0 1.460927 -0.775392 -0.257439 10 1 0 1.803588 -1.348911 0.625444 11 1 0 1.466653 -1.342559 -1.193482 12 6 0 1.546120 0.597510 -0.208013 13 1 0 1.971836 1.055884 0.705895 14 1 0 1.637924 1.221857 -1.104070 15 1 0 0.006783 1.234414 1.463125 16 1 0 -0.124458 -1.213886 1.457669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2937088 3.7099092 2.2989275 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 140.9074500841 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=883444. SCF Done: E(RAM1) = 0.118910591326 A.U. after 13 cycles Convg = 0.5924D-08 -V/T = 1.0056 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 0.001496335 0.002289698 -0.000044617 2 6 -0.005408435 0.000183963 -0.007298403 3 6 -0.012528958 -0.019411001 -0.010836093 4 6 0.010253030 0.013476206 0.006084232 5 1 -0.001143471 0.000179442 0.003443796 6 1 -0.000337348 -0.000644243 0.003600868 7 1 0.002344468 0.000584292 0.000027501 8 1 0.002710653 0.000548973 0.000252192 9 6 0.008436945 0.003350164 -0.000027548 10 1 -0.001864796 -0.001063680 0.004207835 11 1 -0.003737988 -0.002620267 -0.004821295 12 6 0.006539431 0.002750729 0.003189707 13 1 -0.001964979 -0.000471352 0.002817500 14 1 -0.004487658 0.000287544 -0.003405427 15 1 -0.000861621 0.002728243 0.001674005 16 1 0.000554392 -0.002168713 0.001135748 ------------------------------------------------------------------- Cartesian Forces: Max 0.019411001 RMS 0.005353450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020603471 RMS 0.002731054 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- -0.09359 0.00041 0.00236 0.00577 0.00854 Eigenvalues --- 0.01042 0.01237 0.01512 0.01735 0.02030 Eigenvalues --- 0.02219 0.02463 0.02791 0.03622 0.03719 Eigenvalues --- 0.04071 0.04280 0.05125 0.05411 0.05537 Eigenvalues --- 0.06866 0.07530 0.07668 0.10010 0.10702 Eigenvalues --- 0.10901 0.11415 0.12483 0.28642 0.29887 Eigenvalues --- 0.32237 0.34745 0.36724 0.38749 0.38771 Eigenvalues --- 0.40389 0.40606 0.41193 0.42888 0.42941 Eigenvalues --- 0.43007 0.67141 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 -0.60845 -0.46758 0.26013 0.25883 -0.22357 D38 D8 R16 D4 D26 1 -0.16445 -0.13285 0.13269 -0.12007 0.11815 RFO step: Lambda0=3.525241276D-05 Lambda=-1.26284905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.07625503 RMS(Int)= 0.00378858 Iteration 2 RMS(Cart)= 0.00398558 RMS(Int)= 0.00127989 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00127986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60922 -0.00406 0.00000 -0.00597 -0.00645 2.60277 R2 2.64134 -0.00456 0.00000 -0.00202 -0.00255 2.63879 R3 2.08859 -0.00041 0.00000 -0.00336 -0.00336 2.08523 R4 2.08012 -0.00014 0.00000 -0.00120 -0.00120 2.07892 R5 4.03309 -0.00148 0.00000 -0.04444 -0.04433 3.98876 R6 4.36881 0.00203 0.00000 0.11955 0.11855 4.48736 R7 2.07626 0.00045 0.00000 0.00317 0.00317 2.07943 R8 2.63466 -0.02060 0.00000 -0.09943 -0.09952 2.53514 R9 2.07733 -0.00067 0.00000 0.00263 0.00263 2.07996 R10 4.11738 -0.00304 0.00000 -0.09562 -0.09418 4.02320 R11 4.33955 0.00270 0.00000 0.13366 0.13212 4.47167 R12 2.07394 0.00022 0.00000 0.00703 0.00703 2.08097 R13 2.08780 -0.00087 0.00000 0.00030 0.00030 2.08810 R14 2.09224 -0.00289 0.00000 -0.00021 0.00154 2.09379 R15 2.06827 0.00069 0.00000 0.00436 0.00436 2.07263 R16 2.60108 -0.00451 0.00000 0.00280 0.00333 2.60440 R17 2.09288 -0.00200 0.00000 -0.00170 -0.00028 2.09260 R18 2.07109 0.00062 0.00000 0.00443 0.00443 2.07552 A1 2.16874 -0.00042 0.00000 -0.03176 -0.03455 2.13419 A2 2.06572 0.00011 0.00000 0.01478 0.01625 2.08197 A3 2.04065 0.00029 0.00000 0.01683 0.01813 2.05878 A4 2.05365 0.00137 0.00000 0.01722 0.01736 2.07100 A5 1.80924 -0.00086 0.00000 -0.02664 -0.02465 1.78460 A6 2.27091 -0.00124 0.00000 -0.01154 -0.01537 2.25554 A7 2.12492 -0.00039 0.00000 -0.00698 -0.00729 2.11763 A8 1.76958 -0.00059 0.00000 0.00220 0.00154 1.77112 A9 1.64034 -0.00119 0.00000 -0.05448 -0.05317 1.58717 A10 2.01387 -0.00020 0.00000 0.00179 0.00161 2.01549 A11 1.52939 -0.00042 0.00000 -0.00292 -0.00459 1.52480 A12 1.14783 0.00060 0.00000 0.04809 0.04963 1.19746 A13 2.06095 -0.00015 0.00000 0.02347 0.02380 2.08474 A14 1.77813 0.00165 0.00000 -0.00243 -0.00065 1.77748 A15 2.25212 0.00115 0.00000 0.00630 0.00305 2.25517 A16 2.12198 0.00027 0.00000 0.00880 0.00843 2.13041 A17 1.78291 -0.00117 0.00000 -0.02208 -0.02234 1.76056 A18 1.62277 -0.00159 0.00000 -0.06798 -0.06731 1.55546 A19 2.02711 0.00002 0.00000 -0.02388 -0.02414 2.00298 A20 1.50710 -0.00089 0.00000 0.00035 -0.00132 1.50578 A21 1.15202 0.00031 0.00000 0.03707 0.03891 1.19093 A22 2.16540 0.00111 0.00000 -0.02327 -0.02567 2.13974 A23 2.04555 -0.00020 0.00000 0.00113 0.00236 2.04791 A24 2.06427 -0.00089 0.00000 0.02341 0.02451 2.08878 A25 1.69092 -0.00348 0.00000 -0.10481 -0.10707 1.58386 A26 1.93503 -0.00038 0.00000 -0.00858 -0.01028 1.92475 A27 1.99537 0.00003 0.00000 0.00949 0.01212 2.00749 A28 2.05883 -0.00012 0.00000 0.01012 0.01029 2.06912 A29 2.14989 0.00053 0.00000 -0.01011 -0.01369 2.13620 A30 1.95549 -0.00242 0.00000 -0.02530 -0.02736 1.92813 A31 1.65041 -0.00072 0.00000 -0.06400 -0.06539 1.58501 A32 2.05583 0.00053 0.00000 0.01666 0.01804 2.07388 A33 2.14604 -0.00020 0.00000 -0.01541 -0.01812 2.12792 A34 1.98963 0.00034 0.00000 0.00837 0.00919 1.99882 D1 2.85620 0.00060 0.00000 0.04703 0.04675 2.90295 D2 0.92047 0.00125 0.00000 0.05385 0.05334 0.97381 D3 0.70992 0.00231 0.00000 0.13305 0.13252 0.84244 D4 -0.75081 0.00242 0.00000 0.07676 0.07666 -0.67415 D5 -0.14470 0.00068 0.00000 0.04675 0.04657 -0.09813 D6 -2.08043 0.00133 0.00000 0.05356 0.05316 -2.02727 D7 -2.29098 0.00239 0.00000 0.13276 0.13234 -2.15864 D8 2.53148 0.00250 0.00000 0.07648 0.07648 2.60795 D9 -0.00690 0.00024 0.00000 0.01364 0.01297 0.00607 D10 -3.01058 0.00018 0.00000 0.00065 0.00030 -3.01028 D11 2.99585 0.00015 0.00000 0.01384 0.01308 3.00893 D12 -0.00783 0.00009 0.00000 0.00085 0.00042 -0.00741 D13 -0.74253 0.00023 0.00000 -0.07189 -0.07230 -0.81483 D14 1.49842 -0.00145 0.00000 -0.13755 -0.13623 1.36219 D15 -2.87948 -0.00070 0.00000 -0.08131 -0.08240 -2.96187 D16 -0.63853 -0.00238 0.00000 -0.14696 -0.14632 -0.78485 D17 1.38912 -0.00038 0.00000 -0.08265 -0.08318 1.30594 D18 -2.65312 -0.00205 0.00000 -0.14830 -0.14711 -2.80022 D19 -2.84912 -0.00108 0.00000 -0.05303 -0.05281 -2.90193 D20 0.15319 -0.00096 0.00000 -0.04160 -0.04160 0.11159 D21 -0.91425 -0.00149 0.00000 -0.07131 -0.07029 -0.98453 D22 2.08806 -0.00137 0.00000 -0.05988 -0.05907 2.02898 D23 -0.74493 -0.00269 0.00000 -0.13166 -0.13295 -0.87787 D24 2.25738 -0.00257 0.00000 -0.12022 -0.12173 2.13565 D25 0.70953 -0.00145 0.00000 -0.07028 -0.07024 0.63930 D26 -2.57134 -0.00134 0.00000 -0.05885 -0.05903 -2.63037 D27 -1.43541 0.00246 0.00000 0.12632 0.12393 -1.31148 D28 0.82464 0.00084 0.00000 0.04826 0.04856 0.87319 D29 0.70273 0.00248 0.00000 0.14250 0.14107 0.84380 D30 2.96277 0.00086 0.00000 0.06444 0.06570 3.02847 D31 2.72681 0.00228 0.00000 0.11738 0.11562 2.84243 D32 -1.29633 0.00065 0.00000 0.03932 0.04024 -1.25608 D33 -0.05391 0.00146 0.00000 0.02821 0.02892 -0.02499 D34 1.61778 0.00293 0.00000 0.12249 0.12358 1.74136 D35 -1.99809 0.00466 0.00000 0.14856 0.14914 -1.84895 D36 -1.65139 -0.00218 0.00000 -0.10411 -0.10479 -1.75618 D37 0.02031 -0.00070 0.00000 -0.00984 -0.01013 0.01018 D38 2.68763 0.00103 0.00000 0.01623 0.01543 2.70305 D39 1.93115 -0.00333 0.00000 -0.13182 -0.13169 1.79946 D40 -2.68034 -0.00186 0.00000 -0.03754 -0.03703 -2.71737 D41 -0.01302 -0.00013 0.00000 -0.01147 -0.01147 -0.02450 Item Value Threshold Converged? Maximum Force 0.020603 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.320401 0.001800 NO RMS Displacement 0.076767 0.001200 NO Predicted change in Energy=-8.593142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998080 1.406996 0.527069 2 6 0 2.243689 1.053718 0.996842 3 6 0 1.282373 3.741865 1.012484 4 6 0 0.541023 2.726347 0.544676 5 1 0 0.282547 0.615306 0.246270 6 1 0 -0.514283 2.901505 0.267876 7 1 0 0.804233 4.712262 1.215405 8 1 0 2.460298 -0.011084 1.168688 9 6 0 1.719926 3.088256 2.990846 10 1 0 2.442278 3.924950 3.066872 11 1 0 0.698387 3.326807 3.311004 12 6 0 2.205440 1.798562 2.971442 13 1 0 3.298902 1.638618 3.042124 14 1 0 1.597651 0.944246 3.298617 15 1 0 3.122240 1.693995 0.826426 16 1 0 2.372489 3.787032 0.863304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377328 0.000000 3 C 2.401680 2.854909 0.000000 4 C 1.396388 2.429241 1.341537 0.000000 5 H 1.103454 2.145144 3.370773 2.147639 0.000000 6 H 2.141958 3.398840 2.118637 1.104975 2.421180 7 H 3.381740 3.937606 1.100665 2.112584 4.242220 8 H 2.135580 1.100115 3.936564 3.400961 2.446593 9 C 3.068859 2.896503 2.128984 2.739441 3.964119 10 H 3.856994 3.545199 2.366307 3.378298 4.855305 11 H 3.394965 3.593082 2.407594 2.835116 4.113120 12 C 2.754270 2.110759 2.909639 3.085492 3.538952 13 H 3.416568 2.374609 3.550983 3.876377 4.238204 14 H 2.873169 2.393224 3.626634 3.446236 3.339839 15 H 2.164263 1.100385 2.759257 2.794247 3.092573 16 H 2.768867 2.739603 1.101203 2.140291 3.848173 6 7 8 9 10 6 H 0.000000 7 H 2.432105 0.000000 8 H 4.259433 5.005470 0.000000 9 C 3.527198 2.574505 3.670738 0.000000 10 H 4.197985 2.594414 4.369873 1.107985 0.000000 11 H 3.303343 2.514403 4.339973 1.096790 1.859713 12 C 3.990319 3.679224 2.567040 1.378192 2.141664 13 H 4.881774 4.359766 2.633351 2.144119 2.441666 14 H 4.180492 4.378039 2.488657 2.169436 3.106718 15 H 3.872255 3.825493 1.860807 2.931751 3.234055 16 H 3.077686 1.854577 3.811384 2.332501 2.208983 11 12 13 14 15 11 H 0.000000 12 C 2.173026 0.000000 13 H 3.112066 1.107356 0.000000 14 H 2.546650 1.098320 1.855316 0.000000 15 H 3.835918 2.335070 2.223420 2.999704 0.000000 16 H 3.000943 2.902785 3.197058 3.822637 2.223576 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 -1.214741 0.789178 -0.260429 2 6 0 -0.252557 1.458478 0.462945 3 6 0 -0.505580 -1.385180 0.472596 4 6 0 -1.323384 -0.602921 -0.247813 5 1 0 -1.840492 1.350479 -0.975261 6 1 0 -2.038857 -1.062462 -0.953425 7 1 0 -0.481507 -2.468068 0.277050 8 1 0 -0.069061 2.520250 0.241080 9 6 0 1.408726 -0.803080 -0.254842 10 1 0 1.858637 -1.387467 0.572021 11 1 0 1.242698 -1.364059 -1.182574 12 6 0 1.530628 0.569547 -0.233730 13 1 0 2.081450 1.043831 0.601668 14 1 0 1.489790 1.170393 -1.152219 15 1 0 0.037214 1.128795 1.471998 16 1 0 -0.138436 -1.087827 1.467299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4229398 3.8289143 2.4030617 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1095271117 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=883444. SCF Done: E(RAM1) = 0.115028968936 A.U. after 13 cycles Convg = 0.4690D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670072 -0.006957155 -0.003086603 2 6 0.001340796 -0.002134230 -0.004478282 3 6 0.024005962 0.037996576 0.011127813 4 6 -0.026831035 -0.030218953 -0.018373254 5 1 -0.000688442 0.000098794 0.002610832 6 1 -0.001472693 -0.001023373 0.002532546 7 1 0.001685033 0.001990491 -0.000342937 8 1 0.002090439 0.000451810 -0.000209704 9 6 0.005792316 0.002412086 0.003958795 10 1 -0.003336132 -0.002166536 0.001236373 11 1 -0.001023002 -0.002058272 -0.000125052 12 6 0.003357772 0.000152589 0.004257131 13 1 -0.003389680 -0.000023838 0.000397269 14 1 -0.002032830 0.000993889 -0.000467891 15 1 -0.000088543 0.000820385 0.000613137 16 1 0.001260112 -0.000334262 0.000349828 ------------------------------------------------------------------- Cartesian Forces: Max 0.037996576 RMS 0.009524915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045648412 RMS 0.005096773 Search for a saddle point. Step number 10 out of a maximum of 100 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 --- -0.09276 -0.00857 0.00051 0.00576 0.00897 Eigenvalues --- 0.01014 0.01217 0.01514 0.01705 0.02023 Eigenvalues --- 0.02242 0.02454 0.02782 0.03587 0.03709 Eigenvalues --- 0.04028 0.04278 0.05095 0.05430 0.05648 Eigenvalues --- 0.06761 0.07313 0.07406 0.09926 0.10519 Eigenvalues --- 0.10908 0.11470 0.12462 0.28773 0.31540 Eigenvalues --- 0.33469 0.34947 0.36489 0.38750 0.38770 Eigenvalues --- 0.40404 0.40547 0.41227 0.42713 0.42954 Eigenvalues --- 0.43430 0.67264 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D34 D36 1 -0.60167 -0.46320 0.26494 0.26068 -0.22311 D38 D8 R16 A32 D4 1 -0.16809 -0.13605 0.13132 -0.12257 -0.12208 RFO step: Lambda0=3.921684512D-05 Lambda=-1.87801539D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.07594883 RMS(Int)= 0.00400591 Iteration 2 RMS(Cart)= 0.00464345 RMS(Int)= 0.00123836 Iteration 3 RMS(Cart)= 0.00001340 RMS(Int)= 0.00123830 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60277 0.00427 0.00000 0.01609 0.01589 2.61867 R2 2.63879 0.00510 0.00000 -0.00626 -0.00699 2.63180 R3 2.08523 -0.00029 0.00000 -0.00400 -0.00400 2.08122 R4 2.07892 -0.00006 0.00000 -0.00143 -0.00143 2.07749 R5 3.98876 0.00546 0.00000 -0.04034 -0.04134 3.94742 R6 4.48736 0.00101 0.00000 0.08489 0.08487 4.57223 R7 2.07943 0.00031 0.00000 0.00312 0.00312 2.08254 R8 2.53514 0.04565 0.00000 0.17683 0.17629 2.71143 R9 2.07996 0.00096 0.00000 -0.00544 -0.00544 2.07452 R10 4.02320 0.00430 0.00000 -0.05312 -0.05199 3.97121 R11 4.47167 -0.00073 0.00000 0.08831 0.08748 4.55915 R12 2.08097 0.00119 0.00000 -0.00095 -0.00095 2.08002 R13 2.08810 0.00061 0.00000 -0.01052 -0.01052 2.07758 R14 2.09379 -0.00221 0.00000 -0.00459 -0.00352 2.09027 R15 2.07263 0.00047 0.00000 0.00606 0.00606 2.07869 R16 2.60440 0.00100 0.00000 0.01799 0.01872 2.62312 R17 2.09260 -0.00365 0.00000 -0.00194 -0.00048 2.09212 R18 2.07552 0.00021 0.00000 0.00424 0.00424 2.07977 A1 2.13419 0.00069 0.00000 -0.03479 -0.03732 2.09687 A2 2.08197 -0.00041 0.00000 0.01537 0.01662 2.09859 A3 2.05878 -0.00043 0.00000 0.01921 0.02035 2.07913 A4 2.07100 -0.00125 0.00000 0.01503 0.01473 2.08574 A5 1.78460 0.00088 0.00000 -0.02281 -0.02200 1.76260 A6 2.25554 0.00032 0.00000 -0.01418 -0.02008 2.23545 A7 2.11763 0.00189 0.00000 -0.00412 -0.00321 2.11441 A8 1.77112 0.00042 0.00000 0.00268 0.00256 1.77368 A9 1.58717 -0.00037 0.00000 -0.05818 -0.05591 1.53125 A10 2.01549 -0.00052 0.00000 -0.00814 -0.00842 2.00707 A11 1.52480 -0.00147 0.00000 0.01280 0.01137 1.53616 A12 1.19746 -0.00002 0.00000 0.07062 0.07219 1.26965 A13 2.08474 0.00227 0.00000 0.00455 0.00453 2.08927 A14 1.77748 -0.00425 0.00000 -0.03604 -0.03476 1.74272 A15 2.25517 -0.00468 0.00000 -0.03519 -0.03807 2.21711 A16 2.13041 -0.00033 0.00000 -0.02721 -0.02677 2.10364 A17 1.76056 0.00155 0.00000 0.01806 0.01738 1.77794 A18 1.55546 0.00082 0.00000 -0.02189 -0.02069 1.53477 A19 2.00298 -0.00122 0.00000 0.01461 0.01394 2.01691 A20 1.50578 0.00078 0.00000 0.04162 0.04046 1.54623 A21 1.19093 0.00133 0.00000 0.09097 0.09174 1.28267 A22 2.13974 -0.00371 0.00000 -0.05349 -0.05640 2.08334 A23 2.04791 0.00122 0.00000 0.04492 0.04615 2.09406 A24 2.08878 0.00231 0.00000 0.00687 0.00832 2.09710 A25 1.58386 0.00151 0.00000 -0.03275 -0.03239 1.55146 A26 1.92475 0.00066 0.00000 -0.01455 -0.01772 1.90703 A27 2.00749 -0.00019 0.00000 0.00230 0.00160 2.00909 A28 2.06912 0.00184 0.00000 0.01956 0.02085 2.08997 A29 2.13620 -0.00180 0.00000 -0.02937 -0.03015 2.10605 A30 1.92813 0.00481 0.00000 -0.00667 -0.01002 1.91810 A31 1.58501 -0.00352 0.00000 -0.04153 -0.04142 1.54359 A32 2.07388 -0.00039 0.00000 0.00682 0.00802 2.08190 A33 2.12792 0.00048 0.00000 -0.01065 -0.01065 2.11727 A34 1.99882 -0.00032 0.00000 -0.00207 -0.00308 1.99574 D1 2.90295 -0.00079 0.00000 0.07179 0.07028 2.97323 D2 0.97381 -0.00133 0.00000 0.07713 0.07561 1.04942 D3 0.84244 0.00101 0.00000 0.16544 0.16403 1.00647 D4 -0.67415 -0.00062 0.00000 0.07716 0.07655 -0.59760 D5 -0.09813 0.00043 0.00000 0.07189 0.07149 -0.02664 D6 -2.02727 -0.00011 0.00000 0.07723 0.07682 -1.95045 D7 -2.15864 0.00223 0.00000 0.16554 0.16524 -1.99340 D8 2.60795 0.00060 0.00000 0.07726 0.07777 2.68572 D9 0.00607 -0.00041 0.00000 -0.00390 -0.00370 0.00237 D10 -3.01028 0.00110 0.00000 0.01084 0.01209 -2.99819 D11 3.00893 -0.00161 0.00000 -0.00422 -0.00512 3.00382 D12 -0.00741 -0.00011 0.00000 0.01052 0.01067 0.00325 D13 -0.81483 -0.00348 0.00000 -0.10810 -0.10931 -0.92414 D14 1.36219 -0.00325 0.00000 -0.14096 -0.14148 1.22071 D15 -2.96187 -0.00261 0.00000 -0.11683 -0.11798 -3.07985 D16 -0.78485 -0.00238 0.00000 -0.14969 -0.15016 -0.93501 D17 1.30594 -0.00180 0.00000 -0.11124 -0.11186 1.19408 D18 -2.80022 -0.00157 0.00000 -0.14410 -0.14404 -2.94427 D19 -2.90193 0.00112 0.00000 -0.06604 -0.06552 -2.96745 D20 0.11159 -0.00050 0.00000 -0.07863 -0.07872 0.03287 D21 -0.98453 0.00112 0.00000 -0.06633 -0.06584 -1.05037 D22 2.02898 -0.00050 0.00000 -0.07892 -0.07904 1.94994 D23 -0.87787 0.00036 0.00000 -0.13282 -0.13064 -1.00851 D24 2.13565 -0.00126 0.00000 -0.14542 -0.14385 1.99180 D25 0.63930 -0.00073 0.00000 -0.04582 -0.04534 0.59395 D26 -2.63037 -0.00236 0.00000 -0.05841 -0.05855 -2.68892 D27 -1.31148 0.00018 0.00000 0.10581 0.10560 -1.20587 D28 0.87319 -0.00092 0.00000 0.05434 0.05465 0.92784 D29 0.84380 0.00167 0.00000 0.10429 0.10402 0.94782 D30 3.02847 0.00056 0.00000 0.05282 0.05307 3.08154 D31 2.84243 0.00059 0.00000 0.12701 0.12718 2.96961 D32 -1.25608 -0.00052 0.00000 0.07554 0.07623 -1.17986 D33 -0.02499 -0.00272 0.00000 0.01195 0.01069 -0.01431 D34 1.74136 -0.00128 0.00000 0.09217 0.09149 1.83285 D35 -1.84895 -0.00198 0.00000 0.07666 0.07643 -1.77252 D36 -1.75618 -0.00165 0.00000 -0.07779 -0.07873 -1.83491 D37 0.01018 -0.00022 0.00000 0.00242 0.00207 0.01225 D38 2.70305 -0.00091 0.00000 -0.01309 -0.01299 2.69006 D39 1.79946 -0.00123 0.00000 -0.05773 -0.05848 1.74098 D40 -2.71737 0.00020 0.00000 0.02248 0.02232 -2.69505 D41 -0.02450 -0.00049 0.00000 0.00697 0.00726 -0.01724 Item Value Threshold Converged? Maximum Force 0.045648 0.000450 NO RMS Force 0.005097 0.000300 NO Maximum Displacement 0.239810 0.001800 NO RMS Displacement 0.077149 0.001200 NO Predicted change in Energy=-1.176864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964043 1.375368 0.557687 2 6 0 2.256301 1.103545 0.977750 3 6 0 1.345604 3.743315 1.010937 4 6 0 0.486470 2.683585 0.566424 5 1 0 0.265820 0.551253 0.342605 6 1 0 -0.575626 2.882073 0.363326 7 1 0 0.931134 4.746172 1.177164 8 1 0 2.571445 0.059827 1.118933 9 6 0 1.722568 3.100312 2.975785 10 1 0 2.430127 3.930804 3.157861 11 1 0 0.673528 3.317568 3.225400 12 6 0 2.187674 1.792740 2.948469 13 1 0 3.263467 1.596906 3.121647 14 1 0 1.527689 0.945776 3.189954 15 1 0 3.076368 1.817237 0.797163 16 1 0 2.428659 3.702901 0.818838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385739 0.000000 3 C 2.440942 2.792643 0.000000 4 C 1.392689 2.407907 1.434828 0.000000 5 H 1.101336 2.161122 3.435384 2.155370 0.000000 6 H 2.162988 3.400072 2.202785 1.099407 2.478142 7 H 3.427413 3.881310 1.097789 2.196588 4.328566 8 H 2.151601 1.099361 3.883610 3.396541 2.481953 9 C 3.065614 2.874734 2.101472 2.739821 3.943787 10 H 3.929448 3.574423 2.412598 3.471153 4.902169 11 H 3.312587 3.529731 2.353040 2.739905 4.016122 12 C 2.717961 2.088884 2.875388 3.059712 3.467757 13 H 3.451134 2.419522 3.569366 3.927054 4.219284 14 H 2.726000 2.334441 3.550704 3.314668 3.139325 15 H 2.171294 1.102034 2.598272 2.740688 3.115850 16 H 2.762374 2.609907 1.100701 2.207899 3.851955 6 7 8 9 10 6 H 0.000000 7 H 2.531309 0.000000 8 H 4.294190 4.965465 0.000000 9 C 3.486297 2.563252 3.662381 0.000000 10 H 4.236014 2.614377 4.377404 1.106123 0.000000 11 H 3.153016 2.510487 4.318816 1.099997 1.861789 12 C 3.937695 3.665948 2.549013 1.388097 2.161932 13 H 4.898840 4.374777 2.617703 2.157748 2.478477 14 H 4.020325 4.341683 2.482632 2.173907 3.118624 15 H 3.828728 3.650355 1.856602 2.868004 3.233835 16 H 3.147536 1.859945 3.658200 2.348212 2.350101 11 12 13 14 15 11 H 0.000000 12 C 2.166663 0.000000 13 H 3.111146 1.107102 0.000000 14 H 2.521160 1.100564 1.855145 0.000000 15 H 3.731082 2.327766 2.342387 2.980487 0.000000 16 H 3.003416 2.870909 3.230333 3.746422 1.993922 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 -1.298423 0.655280 -0.276645 2 6 0 -0.418404 1.369196 0.520953 3 6 0 -0.294384 -1.420691 0.523633 4 6 0 -1.255135 -0.736634 -0.293529 5 1 0 -1.943422 1.180325 -0.998618 6 1 0 -1.857662 -1.296210 -1.023276 7 1 0 -0.141455 -2.500184 0.395386 8 1 0 -0.350812 2.460844 0.409911 9 6 0 1.482723 -0.634377 -0.276233 10 1 0 2.103839 -1.163054 0.470911 11 1 0 1.288618 -1.194868 -1.202607 12 6 0 1.417766 0.752113 -0.260791 13 1 0 2.000332 1.313142 0.495210 14 1 0 1.187785 1.324095 -1.172486 15 1 0 -0.090055 0.979281 1.498006 16 1 0 -0.002030 -1.012690 1.503229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253599 3.8222846 2.4578081 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1404555874 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=883444. SCF Done: E(RAM1) = 0.114350216120 A.U. after 15 cycles Convg = 0.3109D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008201346 0.011941542 -0.002744618 2 6 0.008236729 -0.000000994 0.012382581 3 6 -0.023309125 -0.034816395 0.000155624 4 6 0.029252314 0.025411419 0.011155865 5 1 0.000335457 0.000061988 0.000642271 6 1 0.001790833 0.001102259 0.001034528 7 1 -0.000580139 -0.001598324 -0.001136220 8 1 0.000579514 0.000133647 -0.000396011 9 6 -0.004622764 0.010496234 -0.013200560 10 1 -0.002295905 -0.003324567 0.000132066 11 1 0.000712021 -0.001415143 0.003824939 12 6 0.004769072 -0.010602121 -0.008711251 13 1 -0.003747443 0.001035637 -0.000802419 14 1 -0.001208768 0.002457307 0.004017188 15 1 0.000545585 -0.002091731 -0.003110773 16 1 -0.002256036 0.001209239 -0.003243208 ------------------------------------------------------------------- Cartesian Forces: Max 0.034816395 RMS 0.009630488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042774206 RMS 0.005038892 Search for a saddle point. Step number 11 out of a maximum of 100 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 --- -0.09336 -0.00649 0.00055 0.00577 0.00943 Eigenvalues --- 0.01047 0.01349 0.01512 0.01692 0.02014 Eigenvalues --- 0.02353 0.02460 0.02798 0.03569 0.03709 Eigenvalues --- 0.04003 0.04292 0.05060 0.05431 0.05654 Eigenvalues --- 0.06699 0.07205 0.07545 0.09837 0.10379 Eigenvalues --- 0.10883 0.11450 0.12429 0.28799 0.31481 Eigenvalues --- 0.33026 0.35898 0.38728 0.38760 0.39072 Eigenvalues --- 0.40457 0.40536 0.41368 0.42560 0.42949 Eigenvalues --- 0.45927 0.67671 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 0.60064 0.46992 -0.27802 -0.27099 0.23632 D38 R16 A32 D8 D26 1 0.17369 -0.13451 0.12727 0.12096 -0.11096 RFO step: Lambda0=4.840371083D-04 Lambda=-1.11173457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.07899725 RMS(Int)= 0.00397750 Iteration 2 RMS(Cart)= 0.00459287 RMS(Int)= 0.00128911 Iteration 3 RMS(Cart)= 0.00001469 RMS(Int)= 0.00128906 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61867 0.00505 0.00000 0.02878 0.02840 2.64707 R2 2.63180 -0.00617 0.00000 0.00029 -0.00026 2.63154 R3 2.08122 -0.00038 0.00000 -0.00348 -0.00348 2.07775 R4 2.07749 -0.00001 0.00000 -0.00138 -0.00138 2.07612 R5 3.94742 -0.00614 0.00000 0.02771 0.02683 3.97425 R6 4.57223 -0.00364 0.00000 -0.03708 -0.03631 4.53592 R7 2.08254 -0.00044 0.00000 -0.00111 -0.00111 2.08143 R8 2.71143 -0.04277 0.00000 -0.11735 -0.11751 2.59393 R9 2.07452 -0.00141 0.00000 0.00365 0.00365 2.07817 R10 3.97121 -0.00632 0.00000 -0.05431 -0.05512 3.91609 R11 4.55915 -0.00145 0.00000 -0.00563 -0.00494 4.55421 R12 2.08002 -0.00170 0.00000 0.00277 0.00277 2.08279 R13 2.07758 -0.00172 0.00000 0.00132 0.00132 2.07890 R14 2.09027 -0.00342 0.00000 -0.00767 -0.00745 2.08282 R15 2.07869 -0.00009 0.00000 0.00425 0.00425 2.08294 R16 2.62312 0.00378 0.00000 0.03854 0.03909 2.66221 R17 2.09212 -0.00110 0.00000 -0.01658 -0.01610 2.07602 R18 2.07977 -0.00028 0.00000 0.00217 0.00217 2.08194 A1 2.09687 0.00015 0.00000 -0.02352 -0.02801 2.06886 A2 2.09859 -0.00045 0.00000 0.00306 0.00475 2.10334 A3 2.07913 0.00025 0.00000 0.01441 0.01588 2.09501 A4 2.08574 0.00311 0.00000 0.01248 0.01270 2.09843 A5 1.76260 -0.00378 0.00000 -0.09394 -0.09405 1.66854 A6 2.23545 -0.00387 0.00000 -0.08870 -0.09193 2.14352 A7 2.11441 -0.00201 0.00000 -0.00207 -0.00033 2.11408 A8 1.77368 0.00012 0.00000 0.02992 0.02981 1.80349 A9 1.53125 0.00113 0.00000 -0.00772 -0.00738 1.52387 A10 2.00707 -0.00125 0.00000 -0.01048 -0.01204 1.99503 A11 1.53616 0.00387 0.00000 0.06966 0.06911 1.60527 A12 1.26965 0.00226 0.00000 0.10038 0.10208 1.37173 A13 2.08927 -0.00174 0.00000 0.00478 0.00496 2.09423 A14 1.74272 0.00265 0.00000 -0.05139 -0.05250 1.69022 A15 2.21711 0.00190 0.00000 -0.05068 -0.05304 2.16407 A16 2.10364 0.00013 0.00000 0.00850 0.00945 2.11309 A17 1.77794 -0.00072 0.00000 0.01167 0.01210 1.79004 A18 1.53477 0.00025 0.00000 -0.00765 -0.00688 1.52788 A19 2.01691 0.00035 0.00000 -0.02320 -0.02415 1.99277 A20 1.54623 0.00126 0.00000 0.06773 0.06775 1.61398 A21 1.28267 0.00125 0.00000 0.07941 0.08008 1.36275 A22 2.08334 0.00543 0.00000 -0.00625 -0.01038 2.07296 A23 2.09406 -0.00116 0.00000 -0.00315 -0.00170 2.09236 A24 2.09710 -0.00427 0.00000 0.00395 0.00557 2.10267 A25 1.55146 0.00009 0.00000 0.03589 0.03738 1.58885 A26 1.90703 0.00076 0.00000 0.00149 -0.00173 1.90530 A27 2.00909 0.00129 0.00000 -0.00772 -0.00976 1.99934 A28 2.08997 -0.00199 0.00000 0.00253 0.00345 2.09342 A29 2.10605 -0.00084 0.00000 -0.02088 -0.02145 2.08460 A30 1.91810 -0.00394 0.00000 -0.03944 -0.04206 1.87605 A31 1.54359 0.00619 0.00000 0.09536 0.09696 1.64055 A32 2.08190 0.00038 0.00000 0.02716 0.02881 2.11071 A33 2.11727 -0.00406 0.00000 -0.03988 -0.03951 2.07776 A34 1.99574 0.00247 0.00000 0.00244 0.00085 1.99659 D1 2.97323 0.00006 0.00000 0.06226 0.06166 3.03489 D2 1.04942 0.00117 0.00000 0.08389 0.08332 1.13274 D3 1.00647 -0.00146 0.00000 0.14437 0.14121 1.14768 D4 -0.59760 -0.00061 0.00000 0.05961 0.05970 -0.53790 D5 -0.02664 0.00047 0.00000 0.11069 0.11095 0.08431 D6 -1.95045 0.00158 0.00000 0.13232 0.13261 -1.81784 D7 -1.99340 -0.00106 0.00000 0.19280 0.19050 -1.80290 D8 2.68572 -0.00021 0.00000 0.10804 0.10898 2.79470 D9 0.00237 0.00021 0.00000 0.00628 0.00648 0.00885 D10 -2.99819 0.00052 0.00000 0.04993 0.05096 -2.94723 D11 3.00382 -0.00025 0.00000 -0.04249 -0.04345 2.96037 D12 0.00325 0.00007 0.00000 0.00116 0.00104 0.00429 D13 -0.92414 0.00462 0.00000 -0.09509 -0.09391 -1.01804 D14 1.22071 0.00198 0.00000 -0.10679 -0.10662 1.11409 D15 -3.07985 0.00261 0.00000 -0.08443 -0.08318 3.12015 D16 -0.93501 -0.00002 0.00000 -0.09613 -0.09589 -1.03090 D17 1.19408 0.00307 0.00000 -0.09015 -0.09082 1.10326 D18 -2.94427 0.00043 0.00000 -0.10184 -0.10353 -3.04780 D19 -2.96745 -0.00089 0.00000 -0.07362 -0.07255 -3.03999 D20 0.03287 -0.00095 0.00000 -0.11794 -0.11791 -0.08504 D21 -1.05037 -0.00067 0.00000 -0.09195 -0.09080 -1.14117 D22 1.94994 -0.00072 0.00000 -0.13627 -0.13616 1.81378 D23 -1.00851 -0.00056 0.00000 -0.12739 -0.12499 -1.13350 D24 1.99180 -0.00062 0.00000 -0.17170 -0.17035 1.82145 D25 0.59395 0.00245 0.00000 -0.04115 -0.04094 0.55301 D26 -2.68892 0.00239 0.00000 -0.08547 -0.08631 -2.77523 D27 -1.20587 0.00110 0.00000 0.05223 0.05204 -1.15383 D28 0.92784 0.00038 0.00000 0.04441 0.04383 0.97167 D29 0.94782 -0.00006 0.00000 0.04262 0.04259 0.99041 D30 3.08154 -0.00078 0.00000 0.03480 0.03437 3.11591 D31 2.96961 0.00053 0.00000 0.03473 0.03567 3.00528 D32 -1.17986 -0.00019 0.00000 0.02691 0.02745 -1.15240 D33 -0.01431 0.00364 0.00000 0.05050 0.05097 0.03666 D34 1.83285 0.00282 0.00000 0.00059 0.00019 1.83304 D35 -1.77252 0.00048 0.00000 -0.02385 -0.02317 -1.79570 D36 -1.83491 0.00009 0.00000 0.01610 0.01685 -1.81806 D37 0.01225 -0.00073 0.00000 -0.03381 -0.03393 -0.02169 D38 2.69006 -0.00307 0.00000 -0.05825 -0.05729 2.63277 D39 1.74098 0.00387 0.00000 0.08671 0.08634 1.82732 D40 -2.69505 0.00305 0.00000 0.03680 0.03556 -2.65949 D41 -0.01724 0.00071 0.00000 0.01236 0.01220 -0.00504 Item Value Threshold Converged? Maximum Force 0.042774 0.000450 NO RMS Force 0.005039 0.000300 NO Maximum Displacement 0.342239 0.001800 NO RMS Displacement 0.080633 0.001200 NO Predicted change in Energy=-6.934500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979843 1.389771 0.596143 2 6 0 2.317059 1.150004 0.937489 3 6 0 1.376794 3.704712 0.979419 4 6 0 0.510123 2.700349 0.626866 5 1 0 0.273508 0.554448 0.485608 6 1 0 -0.568951 2.897931 0.544431 7 1 0 1.005846 4.732515 1.103507 8 1 0 2.690724 0.120189 1.020253 9 6 0 1.678226 3.094920 2.936900 10 1 0 2.380674 3.914344 3.160312 11 1 0 0.626948 3.311746 3.187392 12 6 0 2.130031 1.760559 2.941283 13 1 0 3.182691 1.521410 3.145252 14 1 0 1.422316 0.957039 3.200650 15 1 0 3.098235 1.901385 0.741606 16 1 0 2.451204 3.638060 0.742834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400768 0.000000 3 C 2.379795 2.722570 0.000000 4 C 1.392550 2.401056 1.372647 0.000000 5 H 1.099496 2.176002 3.374204 2.163522 0.000000 6 H 2.162403 3.396881 2.150822 1.100107 2.491006 7 H 3.381129 3.818537 1.099718 2.145374 4.286533 8 H 2.172285 1.098633 3.817968 3.401029 2.513437 9 C 2.978996 2.861547 2.072303 2.618475 3.799483 10 H 3.861446 3.547755 2.409983 3.375070 4.783628 11 H 3.245473 3.548474 2.364707 2.635099 3.876500 12 C 2.638200 2.103080 2.862867 2.977219 3.306316 13 H 3.371620 2.400308 3.566357 3.856784 4.058580 14 H 2.677031 2.441249 3.533504 3.239689 2.975448 15 H 2.184146 1.101444 2.504376 2.711057 3.139882 16 H 2.690953 2.499261 1.102167 2.158830 3.783806 6 7 8 9 10 6 H 0.000000 7 H 2.481582 0.000000 8 H 4.309030 4.911140 0.000000 9 C 3.288240 2.548557 3.680722 0.000000 10 H 4.071390 2.605764 4.367104 1.102180 0.000000 11 H 2.930301 2.550436 4.375123 1.102245 1.854565 12 C 3.784577 3.670659 2.587575 1.408782 2.179354 13 H 4.768008 4.383899 2.592503 2.186952 2.523805 14 H 3.845479 4.338857 2.657688 2.169238 3.108976 15 H 3.805290 3.538977 1.848341 2.874068 3.227544 16 H 3.115846 1.848507 3.536911 2.388811 2.434236 11 12 13 14 15 11 H 0.000000 12 C 2.173939 0.000000 13 H 3.120721 1.098584 0.000000 14 H 2.485444 1.101715 1.849460 0.000000 15 H 3.752099 2.407453 2.434959 3.122081 0.000000 16 H 3.067614 2.908838 3.284340 3.779860 1.853292 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 -1.210533 0.702559 -0.336288 2 6 0 -0.374605 1.372089 0.566543 3 6 0 -0.401745 -1.350322 0.555320 4 6 0 -1.210881 -0.689991 -0.335421 5 1 0 -1.713209 1.252518 -1.144838 6 1 0 -1.711401 -1.238486 -1.147128 7 1 0 -0.313210 -2.445537 0.510081 8 1 0 -0.276316 2.465448 0.522945 9 6 0 1.405617 -0.718883 -0.237880 10 1 0 2.006087 -1.257741 0.513031 11 1 0 1.218492 -1.283609 -1.165789 12 6 0 1.426959 0.689204 -0.276654 13 1 0 2.020318 1.265149 0.446603 14 1 0 1.260316 1.200427 -1.238245 15 1 0 -0.126846 0.933306 1.545963 16 1 0 -0.173099 -0.919407 1.543655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4131497 3.9632283 2.5826870 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.9837602859 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=883444. SCF Done: E(RAM1) = 0.114903011626 A.U. after 14 cycles Convg = 0.8787D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007226705 -0.000349589 0.000213615 2 6 -0.010391353 -0.002138126 0.012327019 3 6 0.012694440 0.021133167 0.017824868 4 6 -0.013287267 -0.021080787 -0.008533782 5 1 0.001161589 0.000063778 -0.001744325 6 1 -0.000256883 -0.000259431 -0.002012961 7 1 -0.000003914 0.000409993 0.001099317 8 1 -0.001374955 0.000095801 0.001063283 9 6 0.003964539 -0.007008238 -0.007558663 10 1 -0.000000074 -0.002356522 -0.001043242 11 1 0.001668710 -0.001607013 0.002438714 12 6 -0.002905238 0.008421896 -0.011789764 13 1 0.000450866 0.002589202 0.000563772 14 1 0.000566614 0.001388041 -0.000773855 15 1 0.000931511 -0.003627738 -0.001168659 16 1 -0.000445289 0.004325566 -0.000905337 ------------------------------------------------------------------- Cartesian Forces: Max 0.021133167 RMS 0.007000944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026693437 RMS 0.003782605 Search for a saddle point. Step number 12 out of a maximum of 100 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 --- -0.09208 -0.00060 0.00551 0.00625 0.00946 Eigenvalues --- 0.01050 0.01396 0.01508 0.01999 0.02115 Eigenvalues --- 0.02318 0.02457 0.02946 0.03575 0.03732 Eigenvalues --- 0.04018 0.04288 0.05011 0.05408 0.05664 Eigenvalues --- 0.06679 0.07327 0.07495 0.09937 0.10404 Eigenvalues --- 0.10771 0.11364 0.12301 0.28824 0.31703 Eigenvalues --- 0.32721 0.35756 0.38741 0.38768 0.39898 Eigenvalues --- 0.40452 0.40603 0.41513 0.42551 0.42969 Eigenvalues --- 0.48636 0.67821 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 0.59386 0.48229 -0.28451 -0.28034 0.23346 D38 R16 A32 A28 D8 1 0.18413 -0.14374 0.12164 0.10797 0.09999 RFO step: Lambda0=1.054869679D-03 Lambda=-7.35037035D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.09944730 RMS(Int)= 0.01004976 Iteration 2 RMS(Cart)= 0.01114976 RMS(Int)= 0.00323322 Iteration 3 RMS(Cart)= 0.00012745 RMS(Int)= 0.00323144 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00323144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64707 -0.00598 0.00000 -0.04046 -0.04045 2.60662 R2 2.63154 0.00158 0.00000 0.01218 0.01235 2.64389 R3 2.07775 -0.00062 0.00000 0.00409 0.00409 2.08183 R4 2.07612 -0.00048 0.00000 -0.00001 -0.00001 2.07610 R5 3.97425 -0.00602 0.00000 0.11504 0.11695 4.09120 R6 4.53592 -0.00259 0.00000 -0.11010 -0.10948 4.42644 R7 2.08143 -0.00161 0.00000 -0.00363 -0.00363 2.07780 R8 2.59393 0.02669 0.00000 0.05421 0.05440 2.64832 R9 2.07817 0.00051 0.00000 0.00247 0.00247 2.08064 R10 3.91609 -0.00377 0.00000 -0.03710 -0.04436 3.87173 R11 4.55421 -0.00369 0.00000 -0.00981 -0.00712 4.54709 R12 2.08279 -0.00050 0.00000 -0.00241 -0.00241 2.08039 R13 2.07890 0.00036 0.00000 0.00222 0.00222 2.08112 R14 2.08282 0.00050 0.00000 -0.00883 -0.00631 2.07651 R15 2.08294 -0.00135 0.00000 -0.00093 -0.00093 2.08201 R16 2.66221 -0.00908 0.00000 -0.05304 -0.05361 2.60861 R17 2.07602 0.00091 0.00000 -0.00616 -0.00588 2.07015 R18 2.08194 -0.00156 0.00000 -0.00292 -0.00292 2.07902 A1 2.06886 0.00246 0.00000 0.04732 0.04146 2.11032 A2 2.10334 -0.00144 0.00000 -0.02223 -0.02069 2.08265 A3 2.09501 -0.00139 0.00000 -0.03969 -0.03864 2.05637 A4 2.09843 -0.00110 0.00000 0.00100 0.00200 2.10043 A5 1.66854 0.00108 0.00000 -0.03191 -0.02771 1.64083 A6 2.14352 0.00159 0.00000 -0.02061 -0.02173 2.12179 A7 2.11408 0.00129 0.00000 0.02537 0.02298 2.13706 A8 1.80349 0.00087 0.00000 0.01627 0.01544 1.81893 A9 1.52387 0.00084 0.00000 -0.02359 -0.02302 1.50085 A10 1.99503 -0.00059 0.00000 -0.00881 -0.00882 1.98621 A11 1.60527 -0.00089 0.00000 -0.02443 -0.02667 1.57860 A12 1.37173 -0.00170 0.00000 0.00050 0.00190 1.37363 A13 2.09423 0.00209 0.00000 -0.00525 -0.00608 2.08815 A14 1.69022 -0.00316 0.00000 0.04073 0.04029 1.73051 A15 2.16407 -0.00263 0.00000 0.03727 0.02112 2.18519 A16 2.11309 0.00025 0.00000 0.00260 0.00427 2.11737 A17 1.79004 0.00161 0.00000 -0.00318 -0.00199 1.78805 A18 1.52788 0.00157 0.00000 0.08804 0.09213 1.62001 A19 1.99277 -0.00196 0.00000 -0.01947 -0.02027 1.97250 A20 1.61398 0.00074 0.00000 0.01255 0.00850 1.62248 A21 1.36275 -0.00063 0.00000 -0.08814 -0.08180 1.28095 A22 2.07296 -0.00018 0.00000 0.05913 0.05313 2.12609 A23 2.09236 -0.00115 0.00000 -0.04167 -0.04096 2.05140 A24 2.10267 0.00085 0.00000 -0.03347 -0.03263 2.07003 A25 1.58885 0.00204 0.00000 -0.07001 -0.06616 1.52269 A26 1.90530 0.00147 0.00000 0.06760 0.05545 1.96075 A27 1.99934 0.00125 0.00000 0.04978 0.04584 2.04517 A28 2.09342 0.00068 0.00000 -0.01649 -0.01319 2.08023 A29 2.08460 -0.00337 0.00000 -0.03827 -0.03554 2.04906 A30 1.87605 0.00626 0.00000 0.00545 -0.00224 1.87381 A31 1.64055 -0.00438 0.00000 0.03476 0.04013 1.68068 A32 2.11071 -0.00183 0.00000 0.03106 0.03146 2.14218 A33 2.07776 -0.00100 0.00000 -0.00491 -0.00643 2.07133 A34 1.99659 0.00126 0.00000 0.00827 0.00699 2.00358 D1 3.03489 -0.00305 0.00000 -0.05564 -0.05590 2.97899 D2 1.13274 -0.00447 0.00000 -0.05468 -0.05699 1.07575 D3 1.14768 -0.00461 0.00000 -0.00537 -0.00736 1.14032 D4 -0.53790 -0.00429 0.00000 -0.01022 -0.01104 -0.54894 D5 0.08431 -0.00075 0.00000 0.03492 0.03565 0.11996 D6 -1.81784 -0.00217 0.00000 0.03589 0.03456 -1.78328 D7 -1.80290 -0.00231 0.00000 0.08519 0.08419 -1.71871 D8 2.79470 -0.00199 0.00000 0.08034 0.08051 2.87522 D9 0.00885 -0.00087 0.00000 0.00210 0.00032 0.00917 D10 -2.94723 0.00190 0.00000 0.10232 0.10265 -2.84458 D11 2.96037 -0.00317 0.00000 -0.08611 -0.08805 2.87232 D12 0.00429 -0.00040 0.00000 0.01411 0.01428 0.01857 D13 -1.01804 0.00037 0.00000 -0.10111 -0.09800 -1.11604 D14 1.11409 -0.00078 0.00000 -0.09045 -0.08849 1.02560 D15 3.12015 0.00093 0.00000 -0.09554 -0.09452 3.02563 D16 -1.03090 -0.00022 0.00000 -0.08488 -0.08501 -1.11592 D17 1.10326 0.00166 0.00000 -0.08203 -0.08001 1.02325 D18 -3.04780 0.00051 0.00000 -0.07137 -0.07050 -3.11830 D19 -3.03999 0.00374 0.00000 0.06644 0.07010 -2.96989 D20 -0.08504 0.00073 0.00000 -0.03520 -0.03406 -0.11910 D21 -1.14117 0.00429 0.00000 0.08743 0.09205 -1.04912 D22 1.81378 0.00128 0.00000 -0.01421 -0.01211 1.80167 D23 -1.13350 0.00573 0.00000 0.22291 0.22453 -0.90898 D24 1.82145 0.00272 0.00000 0.12127 0.12037 1.94182 D25 0.55301 0.00324 0.00000 0.12814 0.12861 0.68162 D26 -2.77523 0.00023 0.00000 0.02649 0.02445 -2.75078 D27 -1.15383 -0.00123 0.00000 -0.20076 -0.19832 -1.35215 D28 0.97167 -0.00368 0.00000 -0.25569 -0.25421 0.71746 D29 0.99041 0.00037 0.00000 -0.19329 -0.19110 0.79931 D30 3.11591 -0.00208 0.00000 -0.24822 -0.24699 2.86892 D31 3.00528 -0.00122 0.00000 -0.21059 -0.21014 2.79514 D32 -1.15240 -0.00367 0.00000 -0.26552 -0.26603 -1.41844 D33 0.03666 -0.00318 0.00000 0.18819 0.19202 0.22868 D34 1.83304 0.00188 0.00000 0.06186 0.06243 1.89547 D35 -1.79570 -0.00141 0.00000 0.14388 0.14682 -1.64887 D36 -1.81806 -0.00415 0.00000 0.12980 0.13391 -1.68415 D37 -0.02169 0.00091 0.00000 0.00347 0.00433 -0.01736 D38 2.63277 -0.00238 0.00000 0.08549 0.08871 2.72148 D39 1.82732 -0.00130 0.00000 0.12688 0.12728 1.95460 D40 -2.65949 0.00376 0.00000 0.00055 -0.00231 -2.66180 D41 -0.00504 0.00047 0.00000 0.08257 0.08208 0.07704 Item Value Threshold Converged? Maximum Force 0.026693 0.000450 NO RMS Force 0.003783 0.000300 NO Maximum Displacement 0.391845 0.001800 NO RMS Displacement 0.106369 0.001200 NO Predicted change in Energy=-4.012839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052708 1.369452 0.545649 2 6 0 2.353709 1.108596 0.922478 3 6 0 1.313069 3.756367 1.018572 4 6 0 0.536410 2.668789 0.596690 5 1 0 0.338244 0.535296 0.459763 6 1 0 -0.558488 2.783154 0.566077 7 1 0 0.832862 4.730211 1.201019 8 1 0 2.704636 0.072634 1.025502 9 6 0 1.759424 3.121903 2.914864 10 1 0 2.563343 3.854321 3.072127 11 1 0 0.739256 3.425538 3.199337 12 6 0 2.057481 1.774838 2.960973 13 1 0 3.071577 1.398026 3.133270 14 1 0 1.253640 1.064280 3.204523 15 1 0 3.163718 1.840562 0.791840 16 1 0 2.373683 3.845415 0.737262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379365 0.000000 3 C 2.447204 2.846551 0.000000 4 C 1.399087 2.417212 1.401431 0.000000 5 H 1.101659 2.145898 3.411429 2.147047 0.000000 6 H 2.143577 3.378173 2.157457 1.101279 2.422456 7 H 3.431114 3.937849 1.101026 2.168539 4.288522 8 H 2.154266 1.098627 3.937816 3.409561 2.476677 9 C 3.030465 2.894164 2.048829 2.659889 3.838987 10 H 3.852231 3.493414 2.406214 3.411998 4.774038 11 H 3.371617 3.627501 2.279132 2.718011 4.002446 12 C 2.647205 2.164969 2.872895 2.950023 3.278459 13 H 3.282138 2.342371 3.622992 3.804753 3.919573 14 H 2.683862 2.533742 3.468320 3.144783 2.941340 15 H 2.176905 1.099525 2.673316 2.761665 3.130064 16 H 2.812843 2.743152 1.100894 2.186272 3.895755 6 7 8 9 10 6 H 0.000000 7 H 2.475891 0.000000 8 H 4.266845 5.022685 0.000000 9 C 3.317269 2.526348 3.709604 0.000000 10 H 4.144094 2.694956 4.302301 1.098841 0.000000 11 H 3.005138 2.388348 4.453116 1.101754 1.878118 12 C 3.687210 3.651213 2.657509 1.380416 2.143012 13 H 4.656869 4.455210 2.516742 2.177429 2.509069 14 H 3.633144 4.198825 2.799443 2.138582 3.084993 15 H 3.846331 3.735022 1.841447 2.849756 3.100869 16 H 3.123352 1.836318 3.798222 2.375444 2.342572 11 12 13 14 15 11 H 0.000000 12 C 2.125875 0.000000 13 H 3.091098 1.095474 0.000000 14 H 2.416641 1.100169 1.849691 0.000000 15 H 3.766458 2.435820 2.384664 3.173650 0.000000 16 H 2.984872 3.054859 3.495372 3.882858 2.155590 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 -1.432527 -0.033536 -0.275983 2 6 0 -1.085259 0.992513 0.577994 3 6 0 0.441914 -1.408063 0.489491 4 6 0 -0.681041 -1.212615 -0.325850 5 1 0 -2.130297 0.166885 -1.104597 6 1 0 -0.816920 -1.866318 -1.201649 7 1 0 1.100814 -2.271902 0.310911 8 1 0 -1.583696 1.968782 0.504229 9 6 0 1.589102 0.162843 -0.153873 10 1 0 2.294335 0.114838 0.687432 11 1 0 1.824963 -0.442839 -1.043468 12 6 0 0.846842 1.310840 -0.345449 13 1 0 0.917303 2.179520 0.318249 14 1 0 0.464180 1.530077 -1.353356 15 1 0 -0.601334 0.813602 1.548953 16 1 0 0.456462 -1.064550 1.535319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3177448 3.9479191 2.5155874 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.5078626908 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=883444. SCF Done: E(RAM1) = 0.115494733208 A.U. after 16 cycles Convg = 0.2994D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003351237 0.008000691 0.004893502 2 6 0.000623683 -0.001033066 0.003350179 3 6 -0.005332166 -0.013228569 -0.008524876 4 6 0.006984764 0.007922448 0.008060814 5 1 0.000441036 -0.000605483 -0.004631974 6 1 -0.000146572 0.001409461 -0.004047753 7 1 -0.001219652 -0.001576044 0.000782486 8 1 -0.001091551 -0.000350580 0.001680138 9 6 -0.003837540 0.004495443 0.000841400 10 1 -0.000818783 0.002188317 -0.000894947 11 1 0.000855492 0.003194733 0.004703951 12 6 0.003972431 -0.009337988 -0.006030660 13 1 0.002728230 0.001951825 0.002697180 14 1 0.000824377 -0.001683477 -0.002624343 15 1 -0.001045285 0.001166221 -0.000276050 16 1 0.000412773 -0.002513933 0.000020954 ------------------------------------------------------------------- Cartesian Forces: Max 0.013228569 RMS 0.004247282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015138208 RMS 0.002556519 Search for a saddle point. Step number 13 out of a maximum of 100 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 --- -0.09124 -0.00507 0.00580 0.00691 0.01040 Eigenvalues --- 0.01275 0.01489 0.01519 0.02000 0.02237 Eigenvalues --- 0.02432 0.02452 0.03123 0.03572 0.03802 Eigenvalues --- 0.04069 0.04288 0.05023 0.05402 0.05670 Eigenvalues --- 0.06711 0.07372 0.07768 0.10075 0.10393 Eigenvalues --- 0.10514 0.11195 0.12326 0.28885 0.31928 Eigenvalues --- 0.33311 0.36027 0.38742 0.38767 0.40024 Eigenvalues --- 0.40469 0.40628 0.41536 0.42682 0.42968 Eigenvalues --- 0.49253 0.67915 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 0.58199 0.49241 -0.29424 -0.28041 0.22530 D38 R16 A28 A32 D25 1 0.18316 -0.14177 0.11609 0.10854 -0.09967 RFO step: Lambda0=9.864616277D-05 Lambda=-9.03671660D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.07310897 RMS(Int)= 0.00341542 Iteration 2 RMS(Cart)= 0.00346541 RMS(Int)= 0.00065901 Iteration 3 RMS(Cart)= 0.00000837 RMS(Int)= 0.00065895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60662 0.00162 0.00000 0.01599 0.01698 2.62360 R2 2.64389 -0.00514 0.00000 -0.01162 -0.01142 2.63247 R3 2.08183 0.00053 0.00000 0.00078 0.00078 2.08261 R4 2.07610 0.00014 0.00000 -0.00170 -0.00170 2.07440 R5 4.09120 -0.00570 0.00000 -0.07505 -0.07522 4.01598 R6 4.42644 0.00064 0.00000 -0.02059 -0.02005 4.40639 R7 2.07780 0.00004 0.00000 0.00168 0.00168 2.07949 R8 2.64832 -0.01514 0.00000 -0.04612 -0.04690 2.60142 R9 2.08064 -0.00073 0.00000 -0.00025 -0.00025 2.08039 R10 3.87173 0.00148 0.00000 0.14941 0.14951 4.02124 R11 4.54709 0.00160 0.00000 0.02931 0.02838 4.57546 R12 2.08039 0.00019 0.00000 0.00033 0.00033 2.08072 R13 2.08112 0.00040 0.00000 0.00363 0.00363 2.08475 R14 2.07651 -0.00104 0.00000 -0.00842 -0.00763 2.06887 R15 2.08201 0.00130 0.00000 0.00057 0.00057 2.08258 R16 2.60861 0.00757 0.00000 0.01445 0.01442 2.62303 R17 2.07015 0.00125 0.00000 0.02145 0.02120 2.09135 R18 2.07902 -0.00010 0.00000 -0.00390 -0.00390 2.07511 A1 2.11032 -0.00062 0.00000 -0.01572 -0.01505 2.09527 A2 2.08265 0.00084 0.00000 0.01317 0.01157 2.09422 A3 2.05637 0.00040 0.00000 0.02098 0.01946 2.07583 A4 2.10043 0.00099 0.00000 0.00912 0.00898 2.10942 A5 1.64083 0.00242 0.00000 0.07328 0.07405 1.71488 A6 2.12179 0.00306 0.00000 0.08268 0.08321 2.20500 A7 2.13706 -0.00257 0.00000 -0.03711 -0.03557 2.10149 A8 1.81893 -0.00216 0.00000 -0.04664 -0.04709 1.77183 A9 1.50085 -0.00117 0.00000 -0.05294 -0.05307 1.44778 A10 1.98621 0.00136 0.00000 0.02902 0.02789 2.01410 A11 1.57860 -0.00014 0.00000 -0.03931 -0.03894 1.53966 A12 1.37363 -0.00112 0.00000 -0.02892 -0.02760 1.34603 A13 2.08815 -0.00245 0.00000 -0.01655 -0.01621 2.07194 A14 1.73051 0.00463 0.00000 0.05354 0.05407 1.78458 A15 2.18519 0.00454 0.00000 0.04055 0.03935 2.22454 A16 2.11737 -0.00046 0.00000 0.01169 0.01223 2.12960 A17 1.78805 -0.00118 0.00000 -0.02244 -0.02219 1.76586 A18 1.62001 -0.00153 0.00000 0.01287 0.01287 1.63288 A19 1.97250 0.00223 0.00000 0.02020 0.01905 1.99155 A20 1.62248 -0.00223 0.00000 -0.06647 -0.06729 1.55520 A21 1.28095 -0.00080 0.00000 -0.08555 -0.08450 1.19645 A22 2.12609 -0.00072 0.00000 -0.00952 -0.01048 2.11561 A23 2.05140 0.00105 0.00000 0.01366 0.01315 2.06455 A24 2.07003 0.00022 0.00000 0.01238 0.01196 2.08199 A25 1.52269 0.00246 0.00000 0.05969 0.06046 1.58315 A26 1.96075 -0.00391 0.00000 -0.03001 -0.03125 1.92950 A27 2.04517 -0.00309 0.00000 -0.06016 -0.06028 1.98489 A28 2.08023 0.00126 0.00000 0.01698 0.01633 2.09656 A29 2.04906 0.00210 0.00000 0.05269 0.05290 2.10196 A30 1.87381 -0.00179 0.00000 -0.00960 -0.00928 1.86453 A31 1.68068 -0.00068 0.00000 -0.02131 -0.02187 1.65880 A32 2.14218 -0.00275 0.00000 -0.03502 -0.03518 2.10699 A33 2.07133 0.00126 0.00000 0.02344 0.02378 2.09511 A34 2.00358 0.00146 0.00000 0.01580 0.01571 2.01929 D1 2.97899 0.00135 0.00000 0.00039 0.00053 2.97952 D2 1.07575 0.00209 0.00000 0.00628 0.00539 1.08114 D3 1.14032 -0.00017 0.00000 0.00346 0.00322 1.14354 D4 -0.54894 0.00097 0.00000 0.00998 0.01059 -0.53835 D5 0.11996 -0.00126 0.00000 -0.07824 -0.07796 0.04200 D6 -1.78328 -0.00052 0.00000 -0.07236 -0.07310 -1.85638 D7 -1.71871 -0.00278 0.00000 -0.07518 -0.07528 -1.79399 D8 2.87522 -0.00164 0.00000 -0.06865 -0.06791 2.80731 D9 0.00917 -0.00044 0.00000 0.00581 0.00592 0.01509 D10 -2.84458 -0.00265 0.00000 -0.06149 -0.06141 -2.90599 D11 2.87232 0.00221 0.00000 0.08218 0.08243 2.95475 D12 0.01857 0.00000 0.00000 0.01488 0.01510 0.03368 D13 -1.11604 0.00224 0.00000 -0.01840 -0.01969 -1.13574 D14 1.02560 0.00274 0.00000 -0.00526 -0.00609 1.01951 D15 3.02563 0.00088 0.00000 -0.04196 -0.04160 2.98402 D16 -1.11592 0.00138 0.00000 -0.02881 -0.02800 -1.14392 D17 1.02325 -0.00022 0.00000 -0.05516 -0.05630 0.96695 D18 -3.11830 0.00027 0.00000 -0.04202 -0.04269 3.12220 D19 -2.96989 -0.00139 0.00000 0.05188 0.05199 -2.91790 D20 -0.11910 0.00097 0.00000 0.12002 0.12012 0.00102 D21 -1.04912 -0.00066 0.00000 0.05400 0.05435 -0.99477 D22 1.80167 0.00170 0.00000 0.12214 0.12247 1.92414 D23 -0.90898 -0.00188 0.00000 0.09555 0.09567 -0.81331 D24 1.94182 0.00048 0.00000 0.16369 0.16379 2.10561 D25 0.68162 -0.00048 0.00000 0.01172 0.01160 0.69322 D26 -2.75078 0.00188 0.00000 0.07986 0.07972 -2.67105 D27 -1.35215 -0.00009 0.00000 -0.12590 -0.12646 -1.47861 D28 0.71746 0.00263 0.00000 -0.04695 -0.04812 0.66934 D29 0.79931 -0.00142 0.00000 -0.13153 -0.13190 0.66741 D30 2.86892 0.00131 0.00000 -0.05258 -0.05356 2.81536 D31 2.79514 0.00012 0.00000 -0.13179 -0.13085 2.66429 D32 -1.41844 0.00284 0.00000 -0.05283 -0.05251 -1.47095 D33 0.22868 -0.00079 0.00000 0.03817 0.03688 0.26557 D34 1.89547 0.00036 0.00000 0.04301 0.04229 1.93776 D35 -1.64887 0.00062 0.00000 0.05942 0.05880 -1.59007 D36 -1.68415 0.00068 0.00000 0.12338 0.12264 -1.56151 D37 -0.01736 0.00183 0.00000 0.12822 0.12805 0.11068 D38 2.72148 0.00210 0.00000 0.14463 0.14456 2.86604 D39 1.95460 0.00099 0.00000 0.12018 0.11955 2.07415 D40 -2.66180 0.00214 0.00000 0.12502 0.12496 -2.53684 D41 0.07704 0.00240 0.00000 0.14143 0.14147 0.21852 Item Value Threshold Converged? Maximum Force 0.015138 0.000450 NO RMS Force 0.002557 0.000300 NO Maximum Displacement 0.294656 0.001800 NO RMS Displacement 0.072998 0.001200 NO Predicted change in Energy=-5.691366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030355 1.372307 0.524950 2 6 0 2.323383 1.130340 0.968849 3 6 0 1.271855 3.727300 0.992950 4 6 0 0.514986 2.666273 0.549740 5 1 0 0.346126 0.529368 0.335629 6 1 0 -0.571244 2.799197 0.410152 7 1 0 0.770245 4.685490 1.198457 8 1 0 2.691502 0.104323 1.098390 9 6 0 1.805585 3.111231 2.958594 10 1 0 2.626792 3.834249 2.996713 11 1 0 0.853355 3.500495 3.353888 12 6 0 2.074294 1.749727 2.986432 13 1 0 3.104206 1.379974 3.151763 14 1 0 1.270513 1.035182 3.208223 15 1 0 3.101565 1.901327 0.864312 16 1 0 2.341754 3.822598 0.750902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388350 0.000000 3 C 2.413160 2.801874 0.000000 4 C 1.393043 2.409366 1.376613 0.000000 5 H 1.102070 2.161407 3.393496 2.154234 0.000000 6 H 2.148096 3.387639 2.144305 1.103200 2.449336 7 H 3.390936 3.886393 1.100896 2.136171 4.265876 8 H 2.167032 1.097726 3.892619 3.406146 2.502650 9 C 3.089897 2.855019 2.127949 2.768792 3.959291 10 H 3.836584 3.393437 2.421231 3.436796 4.817161 11 H 3.544489 3.669745 2.408445 2.945108 4.265532 12 C 2.700213 2.125166 2.920390 3.034628 3.391548 13 H 3.346799 2.331763 3.678033 3.889621 4.032511 14 H 2.715010 2.476366 3.486393 3.209176 3.059760 15 H 2.164473 1.100417 2.588159 2.715602 3.123175 16 H 2.788323 2.701128 1.101069 2.171321 3.873028 6 7 8 9 10 6 H 0.000000 7 H 2.445224 0.000000 8 H 4.287369 4.968735 0.000000 9 C 3.498749 2.578431 3.645093 0.000000 10 H 4.241352 2.721232 4.185709 1.094801 0.000000 11 H 3.344680 2.461098 4.472140 1.102055 1.839577 12 C 3.838943 3.676425 2.579342 1.388046 2.156522 13 H 4.799955 4.493242 2.452336 2.172782 2.505081 14 H 3.785898 4.196925 2.708708 2.158378 3.117532 15 H 3.808144 3.646679 1.858001 2.743984 2.916972 16 H 3.106287 1.847844 3.750818 2.380636 2.263858 11 12 13 14 15 11 H 0.000000 12 C 2.165849 0.000000 13 H 3.098999 1.106694 0.000000 14 H 2.504597 1.098103 1.866681 0.000000 15 H 3.716150 2.362554 2.346113 3.097882 0.000000 16 H 3.015728 3.060380 3.508829 3.867256 2.069168 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 -1.252827 0.737593 -0.255184 2 6 0 -0.336487 1.381736 0.565131 3 6 0 -0.427880 -1.416441 0.453999 4 6 0 -1.283271 -0.654077 -0.309003 5 1 0 -1.821811 1.312726 -1.003540 6 1 0 -1.853076 -1.133497 -1.122961 7 1 0 -0.333765 -2.490171 0.229907 8 1 0 -0.195910 2.468893 0.507414 9 6 0 1.480849 -0.699201 -0.154677 10 1 0 1.957181 -1.113043 0.739991 11 1 0 1.480208 -1.387514 -1.015345 12 6 0 1.444880 0.674176 -0.352704 13 1 0 1.983333 1.358222 0.330610 14 1 0 1.209904 1.080477 -1.345446 15 1 0 -0.000084 0.911354 1.501342 16 1 0 -0.177573 -1.150169 1.492652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4185695 3.8110735 2.4555841 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1722096163 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=883444. SCF Done: E(RAM1) = 0.113732700526 A.U. after 16 cycles Convg = 0.2275D-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 0.008814672 -0.006719905 0.003370300 2 6 -0.007751961 0.000006452 -0.001100282 3 6 0.002067739 0.010149494 0.000606935 4 6 -0.006945058 -0.002048050 0.002503832 5 1 0.001089868 0.000466482 -0.001223917 6 1 0.000303645 -0.000079859 -0.001176031 7 1 0.001064433 0.000423479 0.000562771 8 1 -0.000744939 -0.000096569 -0.000545277 9 6 -0.002984506 -0.006871727 0.003335062 10 1 0.003831516 0.001393212 0.000235221 11 1 -0.000713206 -0.002164796 -0.003632013 12 6 0.004064685 0.006474974 -0.004251519 13 1 -0.004153107 0.002239080 0.000640696 14 1 0.000428063 -0.000137311 0.000868540 15 1 0.001671414 -0.001470666 -0.001521088 16 1 -0.000043259 -0.001564289 0.001326771 ------------------------------------------------------------------- Cartesian Forces: Max 0.010149494 RMS 0.003484166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007437140 RMS 0.001810790 Search for a saddle point. Step number 14 out of a maximum of 100 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 --- -0.09131 0.00053 0.00561 0.00630 0.01039 Eigenvalues --- 0.01380 0.01498 0.01601 0.02090 0.02289 Eigenvalues --- 0.02441 0.02499 0.03133 0.03580 0.03839 Eigenvalues --- 0.04251 0.04474 0.05095 0.05443 0.05668 Eigenvalues --- 0.06775 0.07384 0.07936 0.10282 0.10541 Eigenvalues --- 0.10762 0.11346 0.12430 0.29017 0.32037 Eigenvalues --- 0.33819 0.36194 0.38744 0.38769 0.40148 Eigenvalues --- 0.40482 0.40647 0.41569 0.42821 0.43011 Eigenvalues --- 0.49882 0.68480 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 0.58577 0.49456 -0.29232 -0.27733 0.22532 D38 R16 A28 A32 D25 1 0.18409 -0.14099 0.10840 0.10697 -0.10041 RFO step: Lambda0=7.022844985D-06 Lambda=-2.73720632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05035855 RMS(Int)= 0.00178165 Iteration 2 RMS(Cart)= 0.00187889 RMS(Int)= 0.00063557 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00063557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62360 -0.00723 0.00000 -0.01377 -0.01330 2.61030 R2 2.63247 0.00624 0.00000 0.00551 0.00588 2.63835 R3 2.08261 -0.00082 0.00000 0.00046 0.00046 2.08307 R4 2.07440 -0.00022 0.00000 0.00228 0.00228 2.07669 R5 4.01598 -0.00004 0.00000 0.01637 0.01532 4.03130 R6 4.40639 -0.00013 0.00000 0.05598 0.05666 4.46305 R7 2.07949 0.00030 0.00000 0.00129 0.00129 2.08078 R8 2.60142 0.00744 0.00000 0.00754 0.00746 2.60888 R9 2.08039 -0.00001 0.00000 -0.00355 -0.00355 2.07684 R10 4.02124 -0.00167 0.00000 -0.01978 -0.02000 4.00124 R11 4.57546 -0.00014 0.00000 -0.01231 -0.01231 4.56315 R12 2.08072 -0.00047 0.00000 -0.00073 -0.00073 2.07999 R13 2.08475 -0.00016 0.00000 -0.00149 -0.00149 2.08325 R14 2.06887 0.00406 0.00000 0.01161 0.01166 2.08053 R15 2.08258 -0.00145 0.00000 -0.00477 -0.00477 2.07781 R16 2.62303 -0.00599 0.00000 -0.00822 -0.00855 2.61448 R17 2.09135 -0.00371 0.00000 -0.01705 -0.01665 2.07469 R18 2.07511 -0.00005 0.00000 0.00223 0.00223 2.07735 A1 2.09527 0.00103 0.00000 0.02524 0.02507 2.12034 A2 2.09422 -0.00056 0.00000 -0.00758 -0.00786 2.08637 A3 2.07583 -0.00049 0.00000 -0.01196 -0.01206 2.06377 A4 2.10942 -0.00071 0.00000 -0.01514 -0.01510 2.09432 A5 1.71488 -0.00116 0.00000 -0.00553 -0.00557 1.70931 A6 2.20500 -0.00210 0.00000 -0.01030 -0.01269 2.19231 A7 2.10149 0.00126 0.00000 0.01645 0.01666 2.11815 A8 1.77183 0.00104 0.00000 0.00511 0.00533 1.77716 A9 1.44778 0.00164 0.00000 0.04908 0.04964 1.49742 A10 2.01410 -0.00069 0.00000 -0.00956 -0.00985 2.00425 A11 1.53966 0.00069 0.00000 0.02643 0.02542 1.56509 A12 1.34603 0.00063 0.00000 -0.02072 -0.01905 1.32698 A13 2.07194 0.00138 0.00000 0.01638 0.01663 2.08857 A14 1.78458 -0.00316 0.00000 -0.02292 -0.02234 1.76224 A15 2.22454 -0.00227 0.00000 -0.00850 -0.00884 2.21570 A16 2.12960 -0.00023 0.00000 -0.01768 -0.01852 2.11108 A17 1.76586 0.00081 0.00000 0.00801 0.00809 1.77396 A18 1.63288 0.00037 0.00000 -0.02420 -0.02397 1.60891 A19 1.99155 -0.00017 0.00000 0.01612 0.01610 2.00764 A20 1.55520 0.00021 0.00000 -0.01838 -0.01956 1.53564 A21 1.19645 -0.00055 0.00000 0.00474 0.00505 1.20150 A22 2.11561 -0.00064 0.00000 0.00715 0.00606 2.12167 A23 2.06455 0.00004 0.00000 0.00056 0.00017 2.06472 A24 2.08199 0.00063 0.00000 0.00388 0.00374 2.08573 A25 1.58315 -0.00173 0.00000 -0.03316 -0.03173 1.55142 A26 1.92950 0.00148 0.00000 0.00312 0.00128 1.93078 A27 1.98489 0.00111 0.00000 0.02873 0.02855 2.01345 A28 2.09656 -0.00068 0.00000 -0.01164 -0.01131 2.08525 A29 2.10196 -0.00013 0.00000 -0.00109 -0.00153 2.10043 A30 1.86453 0.00243 0.00000 0.03569 0.03436 1.89889 A31 1.65880 -0.00173 0.00000 -0.04086 -0.04083 1.61798 A32 2.10699 -0.00041 0.00000 -0.01005 -0.01081 2.09618 A33 2.09511 -0.00014 0.00000 0.00260 0.00322 2.09833 A34 2.01929 -0.00003 0.00000 -0.00073 -0.00068 2.01861 D1 2.97952 -0.00086 0.00000 -0.03827 -0.03880 2.94072 D2 1.08114 -0.00109 0.00000 -0.03534 -0.03626 1.04488 D3 1.14354 -0.00093 0.00000 -0.08884 -0.08808 1.05546 D4 -0.53835 -0.00143 0.00000 -0.06591 -0.06586 -0.60421 D5 0.04200 -0.00072 0.00000 -0.06905 -0.06919 -0.02719 D6 -1.85638 -0.00095 0.00000 -0.06611 -0.06665 -1.92303 D7 -1.79399 -0.00079 0.00000 -0.11961 -0.11846 -1.91245 D8 2.80731 -0.00128 0.00000 -0.09668 -0.09625 2.71106 D9 0.01509 -0.00025 0.00000 0.00806 0.00900 0.02409 D10 -2.90599 -0.00044 0.00000 -0.05229 -0.05135 -2.95734 D11 2.95475 -0.00040 0.00000 0.03896 0.03942 2.99418 D12 0.03368 -0.00060 0.00000 -0.02140 -0.02093 0.01275 D13 -1.13574 -0.00055 0.00000 0.08974 0.09002 -1.04571 D14 1.01951 -0.00069 0.00000 0.08628 0.08606 1.10557 D15 2.98402 0.00027 0.00000 0.10620 0.10639 3.09041 D16 -1.14392 0.00013 0.00000 0.10273 0.10243 -1.04149 D17 0.96695 0.00077 0.00000 0.11007 0.11047 1.07742 D18 3.12220 0.00063 0.00000 0.10661 0.10651 -3.05448 D19 -2.91790 0.00091 0.00000 -0.02568 -0.02563 -2.94353 D20 0.00102 0.00103 0.00000 0.03486 0.03500 0.03602 D21 -0.99477 0.00040 0.00000 -0.02403 -0.02367 -1.01844 D22 1.92414 0.00052 0.00000 0.03651 0.03696 1.96110 D23 -0.81331 0.00074 0.00000 -0.05536 -0.05496 -0.86827 D24 2.10561 0.00087 0.00000 0.00518 0.00566 2.11127 D25 0.69322 -0.00149 0.00000 -0.06655 -0.06628 0.62693 D26 -2.67105 -0.00136 0.00000 -0.00601 -0.00566 -2.67671 D27 -1.47861 0.00050 0.00000 0.08517 0.08469 -1.39391 D28 0.66934 -0.00005 0.00000 0.06968 0.06924 0.73858 D29 0.66741 0.00113 0.00000 0.09750 0.09744 0.76485 D30 2.81536 0.00058 0.00000 0.08201 0.08198 2.89734 D31 2.66429 0.00106 0.00000 0.11070 0.11031 2.77460 D32 -1.47095 0.00051 0.00000 0.09521 0.09485 -1.37610 D33 0.26557 -0.00107 0.00000 -0.08250 -0.08379 0.18178 D34 1.93776 0.00124 0.00000 -0.03257 -0.03376 1.90400 D35 -1.59007 -0.00051 0.00000 -0.05724 -0.05781 -1.64788 D36 -1.56151 -0.00132 0.00000 -0.07825 -0.07855 -1.64005 D37 0.11068 0.00098 0.00000 -0.02832 -0.02852 0.08217 D38 2.86604 -0.00076 0.00000 -0.05299 -0.05257 2.81348 D39 2.07415 -0.00231 0.00000 -0.12316 -0.12394 1.95021 D40 -2.53684 -0.00001 0.00000 -0.07323 -0.07391 -2.61075 D41 0.21852 -0.00175 0.00000 -0.09790 -0.09796 0.12056 Item Value Threshold Converged? Maximum Force 0.007437 0.000450 NO RMS Force 0.001811 0.000300 NO Maximum Displacement 0.169099 0.001800 NO RMS Displacement 0.050123 0.001200 NO Predicted change in Energy=-1.689293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026282 1.380224 0.540410 2 6 0 2.311033 1.099792 0.963247 3 6 0 1.277265 3.745000 1.007138 4 6 0 0.514214 2.678616 0.575254 5 1 0 0.332658 0.551563 0.322932 6 1 0 -0.564295 2.820064 0.396032 7 1 0 0.797080 4.714445 1.200633 8 1 0 2.627346 0.056997 1.105315 9 6 0 1.775585 3.116403 2.966671 10 1 0 2.570081 3.874800 3.042484 11 1 0 0.780128 3.442086 3.301277 12 6 0 2.112149 1.774482 2.977222 13 1 0 3.154471 1.469457 3.138060 14 1 0 1.352463 1.015249 3.211462 15 1 0 3.133500 1.815930 0.811215 16 1 0 2.355312 3.794275 0.790594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381311 0.000000 3 C 2.423426 2.840375 0.000000 4 C 1.396155 2.423177 1.380560 0.000000 5 H 1.102311 2.150471 3.399774 2.149648 0.000000 6 H 2.150330 3.398321 2.149488 1.102411 2.440485 7 H 3.406678 3.926083 1.099018 2.148421 4.279677 8 H 2.152546 1.098935 3.928578 3.408692 2.474330 9 C 3.076120 2.892600 2.117364 2.738903 3.955983 10 H 3.855723 3.477212 2.414716 3.427049 4.842100 11 H 3.454599 3.646423 2.366849 2.843378 4.174433 12 C 2.696776 2.133274 2.908815 3.023294 3.421604 13 H 3.359306 2.361747 3.639069 3.873112 4.090244 14 H 2.715533 2.445501 3.509451 3.227855 3.098163 15 H 2.168766 1.101099 2.684270 2.767773 3.111552 16 H 2.767048 2.700373 1.100684 2.163494 3.850327 6 7 8 9 10 6 H 0.000000 7 H 2.467671 0.000000 8 H 4.280677 5.005076 0.000000 9 C 3.488702 2.574899 3.681047 0.000000 10 H 4.235621 2.690901 4.281533 1.100971 0.000000 11 H 3.261109 2.455990 4.437713 1.099530 1.859609 12 C 3.862530 3.678187 2.592146 1.383524 2.150651 13 H 4.813738 4.454308 2.530802 2.154792 2.477160 14 H 3.854604 4.246874 2.641861 2.157267 3.112584 15 H 3.854135 3.743246 1.853789 2.860271 3.087871 16 H 3.103042 1.855513 3.760360 2.351788 2.263541 11 12 13 14 15 11 H 0.000000 12 C 2.158749 0.000000 13 H 3.091182 1.097881 0.000000 14 H 2.495030 1.099284 1.859818 0.000000 15 H 3.792513 2.395091 2.352592 3.094247 0.000000 16 H 2.984756 2.986643 3.399122 3.819594 2.125995 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 -1.303434 0.622466 -0.260873 2 6 0 -0.470899 1.380594 0.539220 3 6 0 -0.291342 -1.453344 0.473755 4 6 0 -1.205290 -0.769603 -0.302867 5 1 0 -1.948520 1.122530 -1.001743 6 1 0 -1.767057 -1.309859 -1.082514 7 1 0 -0.107779 -2.520402 0.285252 8 1 0 -0.435984 2.472161 0.417073 9 6 0 1.524740 -0.584947 -0.182726 10 1 0 2.069068 -0.989739 0.684447 11 1 0 1.493237 -1.238838 -1.066129 12 6 0 1.387768 0.784747 -0.321699 13 1 0 1.884397 1.462325 0.385118 14 1 0 1.133830 1.219159 -1.299056 15 1 0 -0.127521 1.013648 1.518945 16 1 0 -0.042932 -1.110463 1.489742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704787 3.8484205 2.4456006 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1279906238 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=883444. SCF Done: E(RAM1) = 0.112242599442 A.U. after 14 cycles Convg = 0.5229D-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 0.001062189 -0.002165895 -0.000230765 2 6 -0.001297576 0.000123680 -0.000746245 3 6 0.000861533 0.000574328 -0.001856408 4 6 -0.001366716 0.001501903 -0.001124265 5 1 -0.000056690 -0.000051823 0.000593604 6 1 -0.000030088 -0.000264908 0.000684546 7 1 0.000573109 0.000308503 0.000081049 8 1 0.000017813 0.000145163 -0.000126218 9 6 0.000026500 -0.002756466 0.002083897 10 1 -0.000654787 -0.000014770 0.000548367 11 1 -0.000270912 -0.000399629 -0.000265436 12 6 -0.000308152 0.003249382 -0.001791948 13 1 0.001340177 -0.000581806 0.000433817 14 1 0.000411574 0.000227127 0.000393121 15 1 -0.000605951 0.000009788 0.001107874 16 1 0.000297978 0.000095422 0.000215010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249382 RMS 0.001027498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002439454 RMS 0.000495660 Search for a saddle point. Step number 15 out of a maximum of 100 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 --- -0.09128 -0.00243 0.00615 0.00906 0.01066 Eigenvalues --- 0.01391 0.01498 0.01592 0.02140 0.02287 Eigenvalues --- 0.02443 0.02511 0.03140 0.03629 0.03837 Eigenvalues --- 0.04264 0.04537 0.05110 0.05437 0.05671 Eigenvalues --- 0.06803 0.07334 0.07983 0.10270 0.10542 Eigenvalues --- 0.10875 0.11434 0.12464 0.29045 0.32208 Eigenvalues --- 0.33787 0.36240 0.38744 0.38770 0.40148 Eigenvalues --- 0.40486 0.40645 0.41569 0.42826 0.43021 Eigenvalues --- 0.49890 0.68498 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 0.58801 0.49199 -0.29054 -0.27990 0.22394 D38 R16 A32 A28 D25 1 0.18204 -0.14153 0.11074 0.10577 -0.10264 RFO step: Lambda0=1.033904656D-05 Lambda=-3.51308883D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09399707 RMS(Int)= 0.00641657 Iteration 2 RMS(Cart)= 0.00680102 RMS(Int)= 0.00242469 Iteration 3 RMS(Cart)= 0.00001583 RMS(Int)= 0.00242466 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00242466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 -0.00087 0.00000 0.00941 0.01060 2.62090 R2 2.63835 0.00159 0.00000 -0.00095 0.00028 2.63863 R3 2.08307 -0.00004 0.00000 -0.00274 -0.00274 2.08033 R4 2.07669 -0.00015 0.00000 -0.00081 -0.00081 2.07588 R5 4.03130 -0.00034 0.00000 -0.10639 -0.10809 3.92322 R6 4.46305 0.00029 0.00000 0.03921 0.04098 4.50403 R7 2.08078 -0.00060 0.00000 -0.00161 -0.00161 2.07916 R8 2.60888 0.00100 0.00000 0.00779 0.00786 2.61674 R9 2.07684 0.00004 0.00000 0.00187 0.00187 2.07871 R10 4.00124 0.00133 0.00000 0.06053 0.05601 4.05724 R11 4.56315 0.00014 0.00000 -0.02862 -0.02639 4.53677 R12 2.07999 0.00025 0.00000 0.00057 0.00057 2.08056 R13 2.08325 -0.00012 0.00000 -0.00168 -0.00168 2.08157 R14 2.08053 -0.00037 0.00000 -0.01301 -0.01160 2.06894 R15 2.07781 0.00005 0.00000 0.00397 0.00397 2.08178 R16 2.61448 -0.00244 0.00000 0.00307 0.00187 2.61635 R17 2.07469 0.00115 0.00000 0.01615 0.01647 2.09116 R18 2.07735 -0.00036 0.00000 0.00151 0.00151 2.07886 A1 2.12034 -0.00048 0.00000 -0.01520 -0.01828 2.10206 A2 2.08637 0.00011 0.00000 0.00284 0.00418 2.09055 A3 2.06377 0.00036 0.00000 0.00844 0.00962 2.07339 A4 2.09432 -0.00008 0.00000 0.01244 0.01248 2.10680 A5 1.70931 0.00040 0.00000 0.03079 0.03135 1.74066 A6 2.19231 0.00066 0.00000 0.03296 0.02765 2.21996 A7 2.11815 0.00002 0.00000 -0.01510 -0.01504 2.10311 A8 1.77716 0.00001 0.00000 0.00202 0.00205 1.77921 A9 1.49742 -0.00027 0.00000 0.04061 0.04102 1.53844 A10 2.00425 0.00014 0.00000 -0.00411 -0.00423 2.00002 A11 1.56509 -0.00065 0.00000 -0.01917 -0.02060 1.54449 A12 1.32698 -0.00057 0.00000 -0.06412 -0.06220 1.26478 A13 2.08857 0.00000 0.00000 -0.00797 -0.00755 2.08102 A14 1.76224 -0.00041 0.00000 -0.04961 -0.04845 1.71379 A15 2.21570 -0.00038 0.00000 -0.01931 -0.02958 2.18612 A16 2.11108 0.00049 0.00000 0.03254 0.03289 2.14397 A17 1.77396 0.00016 0.00000 0.00887 0.00875 1.78271 A18 1.60891 -0.00012 0.00000 -0.06611 -0.06460 1.54431 A19 2.00764 -0.00033 0.00000 -0.02187 -0.02232 1.98533 A20 1.53564 -0.00011 0.00000 0.03950 0.03766 1.57330 A21 1.20150 0.00009 0.00000 0.09097 0.09362 1.29512 A22 2.12167 -0.00020 0.00000 -0.00006 -0.00514 2.11653 A23 2.06472 -0.00002 0.00000 -0.00284 -0.00182 2.06290 A24 2.08573 0.00017 0.00000 -0.00711 -0.00566 2.08007 A25 1.55142 0.00030 0.00000 0.05745 0.06203 1.61345 A26 1.93078 -0.00001 0.00000 -0.01349 -0.02377 1.90701 A27 2.01345 -0.00029 0.00000 -0.02162 -0.02290 1.99054 A28 2.08525 0.00031 0.00000 0.02122 0.02385 2.10910 A29 2.10043 0.00003 0.00000 -0.00207 -0.00199 2.09844 A30 1.89889 0.00071 0.00000 0.03686 0.02772 1.92661 A31 1.61798 -0.00048 0.00000 -0.03181 -0.02756 1.59042 A32 2.09618 0.00020 0.00000 -0.01087 -0.01017 2.08601 A33 2.09833 -0.00007 0.00000 -0.01227 -0.01222 2.08611 A34 2.01861 -0.00026 0.00000 -0.00551 -0.00808 2.01053 D1 2.94072 0.00018 0.00000 0.06704 0.06628 3.00700 D2 1.04488 -0.00006 0.00000 0.04016 0.03796 1.08284 D3 1.05546 0.00011 0.00000 -0.03283 -0.03465 1.02081 D4 -0.60421 0.00045 0.00000 0.04656 0.04615 -0.55807 D5 -0.02719 0.00024 0.00000 0.09269 0.09308 0.06589 D6 -1.92303 0.00000 0.00000 0.06581 0.06476 -1.85827 D7 -1.91245 0.00017 0.00000 -0.00718 -0.00785 -1.92030 D8 2.71106 0.00051 0.00000 0.07222 0.07295 2.78401 D9 0.02409 -0.00019 0.00000 -0.05318 -0.05307 -0.02898 D10 -2.95734 0.00014 0.00000 0.01934 0.02081 -2.93653 D11 2.99418 -0.00026 0.00000 -0.07901 -0.08010 2.91407 D12 0.01275 0.00006 0.00000 -0.00649 -0.00622 0.00652 D13 -1.04571 0.00006 0.00000 0.14785 0.14927 -0.89644 D14 1.10557 -0.00004 0.00000 0.13082 0.13108 1.23665 D15 3.09041 0.00000 0.00000 0.12351 0.12402 -3.06875 D16 -1.04149 -0.00009 0.00000 0.10648 0.10583 -0.93566 D17 1.07742 0.00000 0.00000 0.13192 0.13282 1.21024 D18 -3.05448 -0.00009 0.00000 0.11489 0.11463 -2.93985 D19 -2.94353 0.00033 0.00000 0.01747 0.01864 -2.92488 D20 0.03602 -0.00002 0.00000 -0.05551 -0.05560 -0.01958 D21 -1.01844 0.00025 0.00000 -0.00868 -0.00560 -1.02404 D22 1.96110 -0.00010 0.00000 -0.08166 -0.07984 1.88126 D23 -0.86827 -0.00028 0.00000 -0.12114 -0.11922 -0.98749 D24 2.11127 -0.00062 0.00000 -0.19412 -0.19346 1.91781 D25 0.62693 -0.00001 0.00000 0.01557 0.01592 0.64285 D26 -2.67671 -0.00036 0.00000 -0.05741 -0.05833 -2.73503 D27 -1.39391 0.00054 0.00000 0.17846 0.17738 -1.21654 D28 0.73858 0.00070 0.00000 0.19816 0.19656 0.93514 D29 0.76485 0.00045 0.00000 0.15440 0.15471 0.91956 D30 2.89734 0.00060 0.00000 0.17410 0.17390 3.07124 D31 2.77460 0.00010 0.00000 0.14088 0.14098 2.91557 D32 -1.37610 0.00025 0.00000 0.16059 0.16016 -1.21593 D33 0.18178 -0.00086 0.00000 -0.21366 -0.21378 -0.03200 D34 1.90400 -0.00026 0.00000 -0.11148 -0.11314 1.79086 D35 -1.64788 -0.00070 0.00000 -0.19279 -0.19166 -1.83953 D36 -1.64005 -0.00041 0.00000 -0.16286 -0.16101 -1.80106 D37 0.08217 0.00019 0.00000 -0.06068 -0.06037 0.02180 D38 2.81348 -0.00025 0.00000 -0.14199 -0.13888 2.67460 D39 1.95021 -0.00047 0.00000 -0.15125 -0.15259 1.79762 D40 -2.61075 0.00013 0.00000 -0.04907 -0.05195 -2.66270 D41 0.12056 -0.00031 0.00000 -0.13038 -0.13047 -0.00991 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.362506 0.001800 NO RMS Displacement 0.094807 0.001200 NO Predicted change in Energy=-2.282119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981372 1.389651 0.566279 2 6 0 2.270142 1.088335 0.980794 3 6 0 1.349769 3.751672 0.965528 4 6 0 0.536390 2.712980 0.544838 5 1 0 0.246355 0.580824 0.434179 6 1 0 -0.540071 2.897846 0.401986 7 1 0 0.909105 4.745865 1.131097 8 1 0 2.585212 0.045236 1.120045 9 6 0 1.699581 3.072902 2.972146 10 1 0 2.378251 3.917672 3.128462 11 1 0 0.658278 3.272256 3.271371 12 6 0 2.178687 1.774375 2.938108 13 1 0 3.258550 1.587436 3.091408 14 1 0 1.514881 0.944012 3.221028 15 1 0 3.093873 1.795500 0.802119 16 1 0 2.434898 3.772820 0.780559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386918 0.000000 3 C 2.423688 2.817922 0.000000 4 C 1.396305 2.415662 1.384719 0.000000 5 H 1.100863 2.156865 3.399137 2.154635 0.000000 6 H 2.148588 3.392144 2.148975 1.101521 2.447057 7 H 3.404177 3.905450 1.100008 2.148311 4.274634 8 H 2.164812 1.098506 3.909970 3.412534 2.495499 9 C 3.022806 2.868716 2.147001 2.715581 3.842343 10 H 3.860951 3.553775 2.400753 3.393943 4.789435 11 H 3.311512 3.551670 2.454569 2.785970 3.932321 12 C 2.684613 2.076077 2.913397 3.050551 3.380551 13 H 3.406014 2.383431 3.584233 3.893844 4.140948 14 H 2.744252 2.368522 3.605204 3.353905 3.083438 15 H 2.164023 1.100245 2.625874 2.729228 3.117559 16 H 2.799669 2.696980 1.100984 2.187043 3.885683 6 7 8 9 10 6 H 0.000000 7 H 2.459042 0.000000 8 H 4.291897 4.990529 0.000000 9 C 3.413563 2.610195 3.658058 0.000000 10 H 4.121931 2.614146 4.367188 1.094834 0.000000 11 H 3.132027 2.610596 4.330697 1.101630 1.842631 12 C 3.884037 3.702281 2.541759 1.384513 2.160968 13 H 4.835254 4.397543 2.591918 2.156668 2.491244 14 H 3.998411 4.380509 2.523398 2.151332 3.097842 15 H 3.818484 3.685932 1.850199 2.878337 3.229180 16 H 3.123993 1.843296 3.746029 2.415291 2.353049 11 12 13 14 15 11 H 0.000000 12 C 2.160175 0.000000 13 H 3.103613 1.106594 0.000000 14 H 2.481335 1.100083 1.863109 0.000000 15 H 3.769633 2.323890 2.304616 3.011539 0.000000 16 H 3.100175 2.952025 3.285473 3.847658 2.084349 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 -1.089353 0.917672 -0.299727 2 6 0 -0.100087 1.440595 0.519692 3 6 0 -0.656979 -1.321751 0.520211 4 6 0 -1.372368 -0.449546 -0.282861 5 1 0 -1.522996 1.539155 -1.098234 6 1 0 -2.017305 -0.857365 -1.077272 7 1 0 -0.760557 -2.405366 0.361883 8 1 0 0.213533 2.488809 0.421680 9 6 0 1.299589 -0.934264 -0.274336 10 1 0 1.726281 -1.607649 0.476097 11 1 0 1.059260 -1.423495 -1.231668 12 6 0 1.549104 0.426870 -0.230391 13 1 0 2.204922 0.835685 0.561647 14 1 0 1.514872 1.014590 -1.159690 15 1 0 0.106710 0.990738 1.502241 16 1 0 -0.304152 -1.052555 1.527788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791520 3.8700591 2.4715148 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2747976420 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=883444. SCF Done: E(RAM1) = 0.112385881200 A.U. after 14 cycles Convg = 0.3853D-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 0.002438145 0.000862422 0.000257437 2 6 -0.001102788 0.001835340 0.001737933 3 6 -0.001548824 0.000204181 0.002949699 4 6 0.000950999 -0.001088316 0.005321415 5 1 0.000335528 -0.000072887 -0.001875083 6 1 -0.000239808 0.000397228 -0.001827526 7 1 0.000012683 -0.000233702 0.000535023 8 1 -0.001113770 -0.000291129 0.000237544 9 6 -0.003796692 0.002809515 -0.004016179 10 1 0.003399066 0.001695544 0.000007017 11 1 0.000571239 -0.001189438 -0.002241564 12 6 0.002976529 -0.002247076 0.000869601 13 1 -0.003550957 0.000452623 -0.000762059 14 1 0.000120166 -0.000262675 0.001059273 15 1 0.001704278 -0.000420947 -0.002928716 16 1 -0.001155795 -0.002450685 0.000676187 ------------------------------------------------------------------- Cartesian Forces: Max 0.005321415 RMS 0.001899423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004625702 RMS 0.001070653 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09089 0.00088 0.00606 0.00973 0.01012 Eigenvalues --- 0.01372 0.01503 0.01712 0.02279 0.02427 Eigenvalues --- 0.02461 0.02707 0.03082 0.03627 0.04015 Eigenvalues --- 0.04296 0.04702 0.05279 0.05439 0.05727 Eigenvalues --- 0.06802 0.07392 0.08162 0.10360 0.10511 Eigenvalues --- 0.10746 0.11401 0.12392 0.29116 0.32345 Eigenvalues --- 0.33645 0.36214 0.38751 0.38779 0.40173 Eigenvalues --- 0.40478 0.40624 0.41570 0.42818 0.43063 Eigenvalues --- 0.50102 0.68702 Eigenvectors required to have negative eigenvalues: R5 R10 D34 D40 D36 1 0.59817 0.47845 -0.27801 -0.27569 0.23700 D38 R16 A32 D25 A28 1 0.18640 -0.14445 0.12464 -0.10707 0.10047 RFO step: Lambda0=6.006469289D-05 Lambda=-1.76464483D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03070911 RMS(Int)= 0.00050652 Iteration 2 RMS(Cart)= 0.00052346 RMS(Int)= 0.00017345 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62090 -0.00183 0.00000 0.00150 0.00138 2.62228 R2 2.63863 -0.00103 0.00000 -0.00116 -0.00106 2.63757 R3 2.08033 0.00005 0.00000 0.00128 0.00128 2.08161 R4 2.07588 -0.00001 0.00000 0.00115 0.00115 2.07702 R5 3.92322 0.00031 0.00000 0.07761 0.07737 4.00059 R6 4.50403 -0.00039 0.00000 0.01690 0.01696 4.52099 R7 2.07916 0.00148 0.00000 0.00134 0.00134 2.08051 R8 2.61674 -0.00204 0.00000 -0.00121 -0.00100 2.61574 R9 2.07871 -0.00014 0.00000 -0.00174 -0.00174 2.07697 R10 4.05724 -0.00463 0.00000 -0.08535 -0.08553 3.97171 R11 4.53677 -0.00066 0.00000 -0.03466 -0.03439 4.50238 R12 2.08056 -0.00130 0.00000 -0.00025 -0.00025 2.08030 R13 2.08157 0.00054 0.00000 -0.00005 -0.00005 2.08152 R14 2.06894 0.00326 0.00000 0.01583 0.01568 2.08462 R15 2.08178 -0.00136 0.00000 -0.00340 -0.00340 2.07838 R16 2.61635 0.00169 0.00000 0.00961 0.00952 2.62587 R17 2.09116 -0.00307 0.00000 -0.01553 -0.01541 2.07575 R18 2.07886 0.00040 0.00000 0.00020 0.00020 2.07905 A1 2.10206 0.00076 0.00000 0.01096 0.01091 2.11297 A2 2.09055 -0.00017 0.00000 -0.00383 -0.00389 2.08666 A3 2.07339 -0.00057 0.00000 -0.00429 -0.00432 2.06907 A4 2.10680 -0.00075 0.00000 -0.01819 -0.01809 2.08870 A5 1.74066 -0.00024 0.00000 0.00213 0.00209 1.74276 A6 2.21996 -0.00094 0.00000 -0.00519 -0.00558 2.21438 A7 2.10311 0.00045 0.00000 0.01334 0.01327 2.11638 A8 1.77921 0.00018 0.00000 0.00203 0.00207 1.78128 A9 1.53844 0.00073 0.00000 0.02440 0.02446 1.56290 A10 2.00002 -0.00007 0.00000 0.00070 0.00066 2.00068 A11 1.54449 0.00115 0.00000 0.00887 0.00861 1.55310 A12 1.26478 0.00134 0.00000 -0.00704 -0.00665 1.25813 A13 2.08102 0.00056 0.00000 0.01204 0.01180 2.09282 A14 1.71379 0.00053 0.00000 0.02501 0.02529 1.73908 A15 2.18612 0.00135 0.00000 0.03270 0.03289 2.21901 A16 2.14397 -0.00154 0.00000 -0.03029 -0.02995 2.11402 A17 1.78271 -0.00053 0.00000 -0.00848 -0.00865 1.77407 A18 1.54431 -0.00049 0.00000 -0.01706 -0.01734 1.52697 A19 1.98533 0.00107 0.00000 0.01716 0.01710 2.00242 A20 1.57330 -0.00037 0.00000 -0.01799 -0.01806 1.55525 A21 1.29512 -0.00092 0.00000 -0.01128 -0.01078 1.28434 A22 2.11653 -0.00030 0.00000 -0.00636 -0.00637 2.11016 A23 2.06290 0.00021 0.00000 0.00842 0.00788 2.07078 A24 2.08007 0.00032 0.00000 0.00799 0.00749 2.08756 A25 1.61345 -0.00160 0.00000 -0.02436 -0.02432 1.58913 A26 1.90701 0.00092 0.00000 0.01118 0.01114 1.91815 A27 1.99054 0.00140 0.00000 0.02391 0.02385 2.01439 A28 2.10910 -0.00152 0.00000 -0.02095 -0.02091 2.08819 A29 2.09844 0.00003 0.00000 -0.00373 -0.00365 2.09479 A30 1.92661 -0.00149 0.00000 -0.01033 -0.01059 1.91602 A31 1.59042 0.00118 0.00000 0.01002 0.01026 1.60067 A32 2.08601 0.00010 0.00000 0.00976 0.00955 2.09556 A33 2.08611 -0.00001 0.00000 0.00599 0.00594 2.09205 A34 2.01053 -0.00013 0.00000 -0.00471 -0.00475 2.00578 D1 3.00700 -0.00063 0.00000 -0.04757 -0.04762 2.95937 D2 1.08284 -0.00039 0.00000 -0.04423 -0.04439 1.03845 D3 1.02081 -0.00005 0.00000 -0.06152 -0.06134 0.95947 D4 -0.55807 -0.00169 0.00000 -0.05883 -0.05880 -0.61687 D5 0.06589 -0.00070 0.00000 -0.06343 -0.06345 0.00244 D6 -1.85827 -0.00046 0.00000 -0.06010 -0.06022 -1.91849 D7 -1.92030 -0.00012 0.00000 -0.07738 -0.07717 -1.99746 D8 2.78401 -0.00177 0.00000 -0.07469 -0.07462 2.70938 D9 -0.02898 0.00069 0.00000 0.01698 0.01712 -0.01186 D10 -2.93653 -0.00045 0.00000 -0.03300 -0.03290 -2.96943 D11 2.91407 0.00081 0.00000 0.03271 0.03282 2.94689 D12 0.00652 -0.00033 0.00000 -0.01726 -0.01721 -0.01068 D13 -0.89644 -0.00044 0.00000 0.02804 0.02824 -0.86820 D14 1.23665 -0.00030 0.00000 0.03648 0.03658 1.27324 D15 -3.06875 0.00040 0.00000 0.04620 0.04629 -3.02246 D16 -0.93566 0.00054 0.00000 0.05465 0.05464 -0.88102 D17 1.21024 0.00021 0.00000 0.04339 0.04354 1.25377 D18 -2.93985 0.00035 0.00000 0.05183 0.05188 -2.88797 D19 -2.92488 -0.00061 0.00000 -0.02967 -0.02985 -2.95473 D20 -0.01958 0.00053 0.00000 0.02081 0.02068 0.00110 D21 -1.02404 -0.00072 0.00000 -0.01965 -0.01940 -1.04344 D22 1.88126 0.00042 0.00000 0.03084 0.03112 1.91239 D23 -0.98749 0.00038 0.00000 -0.01513 -0.01497 -1.00247 D24 1.91781 0.00151 0.00000 0.03535 0.03556 1.95336 D25 0.64285 -0.00113 0.00000 -0.03107 -0.03124 0.61161 D26 -2.73503 0.00001 0.00000 0.01941 0.01929 -2.71574 D27 -1.21654 -0.00035 0.00000 0.01894 0.01904 -1.19750 D28 0.93514 -0.00077 0.00000 0.00712 0.00722 0.94237 D29 0.91956 0.00027 0.00000 0.03785 0.03781 0.95737 D30 3.07124 -0.00016 0.00000 0.02603 0.02600 3.09724 D31 2.91557 0.00123 0.00000 0.05037 0.05044 2.96601 D32 -1.21593 0.00080 0.00000 0.03855 0.03863 -1.17731 D33 -0.03200 0.00114 0.00000 -0.01039 -0.01034 -0.04234 D34 1.79086 0.00077 0.00000 -0.04297 -0.04316 1.74770 D35 -1.83953 0.00066 0.00000 -0.01919 -0.01918 -1.85872 D36 -1.80106 -0.00012 0.00000 -0.03127 -0.03104 -1.83210 D37 0.02180 -0.00049 0.00000 -0.06385 -0.06385 -0.04205 D38 2.67460 -0.00060 0.00000 -0.04007 -0.03988 2.63472 D39 1.79762 -0.00024 0.00000 -0.03541 -0.03531 1.76230 D40 -2.66270 -0.00060 0.00000 -0.06799 -0.06813 -2.73083 D41 -0.00991 -0.00071 0.00000 -0.04421 -0.04416 -0.05407 Item Value Threshold Converged? Maximum Force 0.004626 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.115807 0.001800 NO RMS Displacement 0.030726 0.001200 NO Predicted change in Energy=-9.369358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983402 1.392453 0.550285 2 6 0 2.268731 1.077104 0.967483 3 6 0 1.338386 3.741892 1.000517 4 6 0 0.526149 2.711133 0.560294 5 1 0 0.256098 0.584400 0.372897 6 1 0 -0.543967 2.900362 0.380486 7 1 0 0.912880 4.741147 1.169109 8 1 0 2.550186 0.024912 1.114879 9 6 0 1.693447 3.094421 2.968261 10 1 0 2.381242 3.940914 3.133451 11 1 0 0.643825 3.279093 3.239954 12 6 0 2.190717 1.796943 2.956835 13 1 0 3.268607 1.619661 3.072118 14 1 0 1.547358 0.960888 3.269104 15 1 0 3.114220 1.755720 0.775820 16 1 0 2.423991 3.728339 0.818453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387649 0.000000 3 C 2.418385 2.822716 0.000000 4 C 1.395742 2.423313 1.384193 0.000000 5 H 1.101539 2.155686 3.396323 2.151984 0.000000 6 H 2.153016 3.402955 2.153105 1.101493 2.450273 7 H 3.406122 3.912058 1.099085 2.154339 4.282973 8 H 2.154935 1.099114 3.911199 3.408823 2.475158 9 C 3.040964 2.898901 2.101738 2.703293 3.886141 10 H 3.888619 3.592420 2.382556 3.402186 4.837674 11 H 3.302883 3.557133 2.389912 2.741715 3.953697 12 C 2.722628 2.117020 2.887295 3.057766 3.448151 13 H 3.410780 2.392406 3.538524 3.875776 4.175257 14 H 2.810030 2.414818 3.595017 3.382880 3.193292 15 H 2.173295 1.100957 2.673753 2.767196 3.114996 16 H 2.757457 2.659955 1.100850 2.168677 3.844819 6 7 8 9 10 6 H 0.000000 7 H 2.476453 0.000000 8 H 4.287345 4.992653 0.000000 9 C 3.426406 2.560847 3.686585 0.000000 10 H 4.149508 2.579748 4.408883 1.103132 0.000000 11 H 3.119430 2.549195 4.328955 1.099830 1.862248 12 C 3.915814 3.673849 2.581107 1.389552 2.159653 13 H 4.839504 4.349088 2.624907 2.160285 2.485838 14 H 4.059473 4.370687 2.553899 2.159586 3.097470 15 H 3.853417 3.730060 1.851700 2.935560 3.297083 16 H 3.112255 1.852619 3.717413 2.357376 2.325131 11 12 13 14 15 11 H 0.000000 12 C 2.160971 0.000000 13 H 3.109881 1.098438 0.000000 14 H 2.488231 1.100187 1.853505 0.000000 15 H 3.807292 2.368836 2.305501 3.050128 0.000000 16 H 3.038829 2.890914 3.199829 3.799074 2.090325 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 -1.260718 0.692410 -0.291306 2 6 0 -0.383874 1.417452 0.503067 3 6 0 -0.371189 -1.405188 0.519499 4 6 0 -1.258759 -0.703264 -0.277691 5 1 0 -1.845527 1.210481 -1.067829 6 1 0 -1.849722 -1.239593 -1.036901 7 1 0 -0.259767 -2.491029 0.390955 8 1 0 -0.282394 2.501423 0.352202 9 6 0 1.444503 -0.696343 -0.266697 10 1 0 2.007028 -1.263776 0.493886 11 1 0 1.264671 -1.226143 -1.213585 12 6 0 1.461419 0.692843 -0.239636 13 1 0 1.999817 1.221204 0.558818 14 1 0 1.345577 1.260472 -1.174938 15 1 0 -0.096466 1.064832 1.505644 16 1 0 -0.071505 -1.025342 1.508325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3827877 3.8586083 2.4551865 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1865866210 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=883444. SCF Done: E(RAM1) = 0.111709460217 A.U. after 14 cycles Convg = 0.9137D-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 0.001834395 0.001404277 0.001450867 2 6 -0.002701464 0.001669948 0.003225333 3 6 0.001887612 0.000433264 0.004011762 4 6 0.000045967 -0.003491531 0.000233054 5 1 0.000208613 -0.000041591 -0.000532942 6 1 -0.000017076 -0.000036020 -0.000382718 7 1 -0.000036148 0.000003139 -0.000174984 8 1 -0.000088923 0.000237610 0.000438266 9 6 0.001445419 -0.000127461 -0.003859419 10 1 -0.001232981 -0.001413533 -0.000135430 11 1 0.000581575 -0.000419461 0.001471714 12 6 -0.002476428 0.000563424 -0.004071252 13 1 0.001115314 0.000526522 0.000844237 14 1 -0.000234974 0.000374477 -0.001014603 15 1 -0.000403688 -0.000052386 -0.000502380 16 1 0.000072787 0.000369323 -0.001001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004071252 RMS 0.001527890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003570583 RMS 0.000821367 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08307 -0.00049 0.00634 0.00814 0.01031 Eigenvalues --- 0.01122 0.01507 0.01707 0.02271 0.02410 Eigenvalues --- 0.02435 0.02749 0.02980 0.03616 0.04023 Eigenvalues --- 0.04374 0.04779 0.05292 0.05559 0.05859 Eigenvalues --- 0.06840 0.07419 0.08082 0.10273 0.10581 Eigenvalues --- 0.10840 0.11479 0.12431 0.29380 0.32799 Eigenvalues --- 0.33717 0.36321 0.38756 0.38780 0.40229 Eigenvalues --- 0.40491 0.40661 0.41598 0.42848 0.43164 Eigenvalues --- 0.51250 0.68874 Eigenvectors required to have negative eigenvalues: R5 R10 D36 D40 D34 1 0.56666 0.51590 0.25874 -0.24450 -0.24158 D38 R16 A32 A28 D4 1 0.22756 -0.15632 0.11411 0.11229 0.11107 RFO step: Lambda0=2.071992641D-04 Lambda=-4.91608094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08347157 RMS(Int)= 0.00512878 Iteration 2 RMS(Cart)= 0.00535368 RMS(Int)= 0.00174491 Iteration 3 RMS(Cart)= 0.00000925 RMS(Int)= 0.00174490 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62228 -0.00312 0.00000 0.01307 0.01311 2.63539 R2 2.63757 -0.00243 0.00000 -0.00081 -0.00021 2.63736 R3 2.08161 -0.00002 0.00000 -0.00160 -0.00160 2.08000 R4 2.07702 -0.00019 0.00000 -0.00068 -0.00068 2.07634 R5 4.00059 -0.00357 0.00000 0.00085 -0.00232 3.99827 R6 4.52099 -0.00060 0.00000 0.00182 0.00342 4.52441 R7 2.08051 -0.00025 0.00000 0.00074 0.00074 2.08125 R8 2.61574 0.00141 0.00000 0.00625 0.00683 2.62258 R9 2.07697 -0.00001 0.00000 -0.00046 -0.00046 2.07651 R10 3.97171 -0.00221 0.00000 0.03140 0.03031 4.00202 R11 4.50238 -0.00085 0.00000 0.10809 0.10910 4.61148 R12 2.08030 0.00023 0.00000 -0.00112 -0.00112 2.07918 R13 2.08152 0.00007 0.00000 -0.00088 -0.00088 2.08064 R14 2.08462 -0.00121 0.00000 -0.00425 -0.00366 2.08096 R15 2.07838 -0.00026 0.00000 0.00120 0.00120 2.07958 R16 2.62587 -0.00292 0.00000 0.01171 0.01111 2.63698 R17 2.07575 0.00125 0.00000 -0.00196 -0.00088 2.07487 R18 2.07905 -0.00044 0.00000 0.00181 0.00181 2.08086 A1 2.11297 0.00001 0.00000 0.00061 -0.00207 2.11090 A2 2.08666 -0.00003 0.00000 -0.00261 -0.00122 2.08544 A3 2.06907 0.00003 0.00000 0.00236 0.00345 2.07253 A4 2.08870 -0.00012 0.00000 0.01243 0.01289 2.10159 A5 1.74276 0.00006 0.00000 -0.02666 -0.02545 1.71731 A6 2.21438 0.00040 0.00000 -0.01419 -0.02097 2.19342 A7 2.11638 -0.00007 0.00000 -0.00777 -0.00756 2.10882 A8 1.78128 -0.00023 0.00000 0.00986 0.00952 1.79080 A9 1.56290 -0.00017 0.00000 -0.06172 -0.05917 1.50373 A10 2.00068 0.00016 0.00000 -0.00384 -0.00414 1.99654 A11 1.55310 0.00028 0.00000 0.01512 0.01325 1.56635 A12 1.25813 -0.00008 0.00000 0.07982 0.08186 1.33999 A13 2.09282 0.00012 0.00000 0.00167 0.00196 2.09478 A14 1.73908 -0.00062 0.00000 0.01980 0.02031 1.75939 A15 2.21901 -0.00083 0.00000 0.00071 -0.00342 2.21558 A16 2.11402 -0.00005 0.00000 -0.00240 -0.00247 2.11155 A17 1.77407 0.00023 0.00000 -0.00214 -0.00118 1.77289 A18 1.52697 0.00039 0.00000 0.05388 0.05433 1.58130 A19 2.00242 -0.00016 0.00000 -0.00285 -0.00294 1.99948 A20 1.55525 0.00065 0.00000 -0.01060 -0.01271 1.54254 A21 1.28434 0.00065 0.00000 -0.05291 -0.05103 1.23331 A22 2.11016 -0.00011 0.00000 0.00553 0.00336 2.11353 A23 2.07078 -0.00008 0.00000 -0.00130 -0.00039 2.07039 A24 2.08756 0.00019 0.00000 -0.00601 -0.00500 2.08256 A25 1.58913 0.00085 0.00000 -0.05880 -0.05602 1.53310 A26 1.91815 -0.00052 0.00000 0.02076 0.01411 1.93226 A27 2.01439 0.00018 0.00000 0.01101 0.01097 2.02537 A28 2.08819 -0.00025 0.00000 0.00220 0.00280 2.09098 A29 2.09479 -0.00042 0.00000 -0.01552 -0.01537 2.07942 A30 1.91602 0.00087 0.00000 -0.01518 -0.02233 1.89369 A31 1.60067 -0.00108 0.00000 0.01280 0.01543 1.61610 A32 2.09556 -0.00127 0.00000 0.01349 0.01562 2.11118 A33 2.09205 0.00030 0.00000 -0.02432 -0.02406 2.06799 A34 2.00578 0.00062 0.00000 0.01308 0.01173 2.01751 D1 2.95937 -0.00023 0.00000 0.03604 0.03462 2.99400 D2 1.03845 0.00005 0.00000 0.03702 0.03527 1.07372 D3 0.95947 -0.00022 0.00000 0.13395 0.13195 1.09143 D4 -0.61687 -0.00030 0.00000 0.03740 0.03686 -0.58000 D5 0.00244 -0.00033 0.00000 0.03355 0.03324 0.03568 D6 -1.91849 -0.00004 0.00000 0.03454 0.03388 -1.88461 D7 -1.99746 -0.00032 0.00000 0.13146 0.13056 -1.86690 D8 2.70938 -0.00039 0.00000 0.03491 0.03547 2.74486 D9 -0.01186 -0.00010 0.00000 0.00589 0.00568 -0.00618 D10 -2.96943 -0.00012 0.00000 0.01759 0.01839 -2.95104 D11 2.94689 -0.00002 0.00000 0.00784 0.00658 2.95347 D12 -0.01068 -0.00003 0.00000 0.01954 0.01929 0.00861 D13 -0.86820 -0.00038 0.00000 -0.15674 -0.15622 -1.02442 D14 1.27324 -0.00030 0.00000 -0.18172 -0.18160 1.09164 D15 -3.02246 -0.00019 0.00000 -0.16374 -0.16393 3.09679 D16 -0.88102 -0.00011 0.00000 -0.18871 -0.18931 -1.07034 D17 1.25377 -0.00039 0.00000 -0.16403 -0.16366 1.09012 D18 -2.88797 -0.00032 0.00000 -0.18900 -0.18904 -3.07701 D19 -2.95473 0.00009 0.00000 0.01980 0.02089 -2.93385 D20 0.00110 0.00008 0.00000 0.00849 0.00858 0.00967 D21 -1.04344 0.00001 0.00000 0.03111 0.03401 -1.00943 D22 1.91239 0.00000 0.00000 0.01980 0.02170 1.93409 D23 -1.00247 0.00005 0.00000 0.10613 0.10589 -0.89658 D24 1.95336 0.00004 0.00000 0.09482 0.09358 2.04694 D25 0.61161 0.00039 0.00000 0.03026 0.03090 0.64251 D26 -2.71574 0.00038 0.00000 0.01895 0.01859 -2.69716 D27 -1.19750 0.00007 0.00000 -0.12021 -0.12105 -1.31855 D28 0.94237 -0.00014 0.00000 -0.15788 -0.15873 0.78363 D29 0.95737 0.00006 0.00000 -0.11204 -0.11189 0.84549 D30 3.09724 -0.00016 0.00000 -0.14970 -0.14957 2.94767 D31 2.96601 0.00006 0.00000 -0.11745 -0.11773 2.84828 D32 -1.17731 -0.00016 0.00000 -0.15512 -0.15541 -1.33272 D33 -0.04234 -0.00041 0.00000 0.18217 0.18196 0.13962 D34 1.74770 0.00090 0.00000 0.18002 0.17840 1.92610 D35 -1.85872 0.00020 0.00000 0.18888 0.18937 -1.66934 D36 -1.83210 -0.00109 0.00000 0.11122 0.11238 -1.71972 D37 -0.04205 0.00022 0.00000 0.10906 0.10881 0.06676 D38 2.63472 -0.00047 0.00000 0.11792 0.11979 2.75450 D39 1.76230 0.00009 0.00000 0.11416 0.11353 1.87584 D40 -2.73083 0.00140 0.00000 0.11200 0.10997 -2.62087 D41 -0.05407 0.00071 0.00000 0.12086 0.12094 0.06688 Item Value Threshold Converged? Maximum Force 0.003571 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.325883 0.001800 NO RMS Displacement 0.083338 0.001200 NO Predicted change in Energy=-1.877723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003897 1.380153 0.551716 2 6 0 2.306424 1.103954 0.966455 3 6 0 1.292380 3.745403 0.995405 4 6 0 0.508246 2.684748 0.563944 5 1 0 0.303472 0.549374 0.376418 6 1 0 -0.570137 2.840801 0.405848 7 1 0 0.834588 4.726280 1.184526 8 1 0 2.643716 0.065062 1.085594 9 6 0 1.769509 3.113194 2.959492 10 1 0 2.535816 3.893188 3.089930 11 1 0 0.745064 3.388538 3.252272 12 6 0 2.140490 1.768012 2.968474 13 1 0 3.178517 1.469634 3.166001 14 1 0 1.374908 1.013653 3.207943 15 1 0 3.118017 1.829229 0.798331 16 1 0 2.370365 3.778158 0.777596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394586 0.000000 3 C 2.423735 2.829554 0.000000 4 C 1.395631 2.427832 1.387809 0.000000 5 H 1.100690 2.160444 3.402306 2.153351 0.000000 6 H 2.152291 3.406688 2.152871 1.101026 2.452488 7 H 3.409644 3.916005 1.098844 2.158581 4.287384 8 H 2.168755 1.098753 3.921627 3.419811 2.492836 9 C 3.063818 2.880541 2.117777 2.740985 3.923609 10 H 3.886470 3.513060 2.440289 3.457162 4.850526 11 H 3.375442 3.589168 2.349544 2.788999 4.065267 12 C 2.698703 2.115794 2.919309 3.047358 3.402715 13 H 3.401686 2.394216 3.667168 3.921422 4.110296 14 H 2.706938 2.429021 3.516332 3.245672 3.062852 15 H 2.175314 1.101351 2.653961 2.756402 3.120529 16 H 2.769239 2.681627 1.100256 2.169949 3.854612 6 7 8 9 10 6 H 0.000000 7 H 2.476817 0.000000 8 H 4.300656 5.000968 0.000000 9 C 3.474082 2.574224 3.683320 0.000000 10 H 4.237778 2.686779 4.322448 1.101196 0.000000 11 H 3.183065 2.464375 4.398280 1.100464 1.867570 12 C 3.881421 3.693128 2.588149 1.395429 2.165042 13 H 4.852933 4.475040 2.566501 2.174681 2.508479 14 H 3.869549 4.262600 2.648408 2.150699 3.106985 15 H 3.844451 3.708921 1.849262 2.852658 3.138521 16 H 3.108599 1.850171 3.735862 2.358787 2.321097 11 12 13 14 15 11 H 0.000000 12 C 2.157281 0.000000 13 H 3.100214 1.097974 0.000000 14 H 2.457386 1.101144 1.860828 0.000000 15 H 3.752889 2.380930 2.395586 3.083800 0.000000 16 H 2.986206 2.982193 3.418606 3.813135 2.087519 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 -1.224454 0.759119 -0.273723 2 6 0 -0.305018 1.416185 0.543452 3 6 0 -0.451658 -1.408976 0.485646 4 6 0 -1.296413 -0.634461 -0.296997 5 1 0 -1.779882 1.330630 -1.032929 6 1 0 -1.900554 -1.118436 -1.079966 7 1 0 -0.383666 -2.492361 0.315027 8 1 0 -0.158674 2.501574 0.455293 9 6 0 1.440427 -0.750898 -0.201326 10 1 0 1.979929 -1.251221 0.617970 11 1 0 1.273818 -1.351845 -1.108037 12 6 0 1.471461 0.640374 -0.304382 13 1 0 2.077665 1.244367 0.383554 14 1 0 1.263912 1.099242 -1.283608 15 1 0 -0.016620 0.996155 1.519861 16 1 0 -0.162006 -1.086168 1.496814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3657618 3.8392061 2.4472098 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0423169820 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=883444. SCF Done: E(RAM1) = 0.112457260535 A.U. after 14 cycles Convg = 0.6065D-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 0.009343794 0.000466701 0.002839654 2 6 -0.009071414 0.004477311 0.001842533 3 6 0.001756402 -0.003048767 0.001942600 4 6 0.002665820 -0.000758697 0.004023759 5 1 0.000180255 -0.000170105 -0.000852638 6 1 -0.000346979 -0.000099803 -0.000736438 7 1 -0.000316927 -0.000218901 -0.000174272 8 1 -0.001542341 0.000282180 0.000740339 9 6 0.000461643 -0.007886147 -0.003180868 10 1 -0.001508489 -0.000997249 -0.000697497 11 1 0.001053709 0.000435031 0.001660176 12 6 -0.004857817 0.007316373 -0.006279022 13 1 0.000620852 0.000962360 -0.000562842 14 1 0.001599553 -0.000383552 0.000361974 15 1 -0.000414984 -0.000402219 -0.000336055 16 1 0.000376923 0.000025485 -0.000591402 ------------------------------------------------------------------- Cartesian Forces: Max 0.009343794 RMS 0.003056024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011332542 RMS 0.001817881 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07800 0.00160 0.00640 0.00927 0.00986 Eigenvalues --- 0.01301 0.01500 0.01603 0.02183 0.02432 Eigenvalues --- 0.02521 0.02682 0.02909 0.03621 0.03941 Eigenvalues --- 0.04312 0.04800 0.05268 0.05549 0.05872 Eigenvalues --- 0.06789 0.07319 0.07995 0.10233 0.10544 Eigenvalues --- 0.10848 0.11450 0.12427 0.29559 0.32682 Eigenvalues --- 0.33959 0.36455 0.38757 0.38780 0.40222 Eigenvalues --- 0.40473 0.40656 0.41598 0.42851 0.43331 Eigenvalues --- 0.51371 0.68797 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D34 D36 1 0.54897 0.54473 -0.25761 -0.23682 0.22840 D38 R16 D4 A28 A32 1 0.22334 -0.14958 0.12103 0.12021 0.11833 RFO step: Lambda0=7.823815996D-05 Lambda=-1.51536306D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03229424 RMS(Int)= 0.00090103 Iteration 2 RMS(Cart)= 0.00092034 RMS(Int)= 0.00027968 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00027968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63539 -0.01133 0.00000 -0.03442 -0.03442 2.60096 R2 2.63736 -0.00356 0.00000 0.00172 0.00182 2.63918 R3 2.08000 0.00015 0.00000 0.00223 0.00223 2.08223 R4 2.07634 -0.00066 0.00000 0.00077 0.00077 2.07711 R5 3.99827 -0.00415 0.00000 -0.01460 -0.01497 3.98330 R6 4.52441 -0.00143 0.00000 -0.03645 -0.03629 4.48812 R7 2.08125 -0.00052 0.00000 -0.00014 -0.00014 2.08111 R8 2.62258 -0.00343 0.00000 -0.01100 -0.01089 2.61169 R9 2.07651 -0.00009 0.00000 -0.00015 -0.00015 2.07636 R10 4.00202 -0.00261 0.00000 0.02910 0.02912 4.03113 R11 4.61148 -0.00165 0.00000 -0.05900 -0.05908 4.55239 R12 2.07918 0.00049 0.00000 0.00057 0.00057 2.07975 R13 2.08064 0.00043 0.00000 0.00187 0.00187 2.08251 R14 2.08096 -0.00076 0.00000 -0.00385 -0.00362 2.07734 R15 2.07958 -0.00043 0.00000 -0.00110 -0.00110 2.07847 R16 2.63698 -0.00962 0.00000 -0.03053 -0.03063 2.60634 R17 2.07487 0.00065 0.00000 0.00601 0.00618 2.08105 R18 2.08086 -0.00077 0.00000 -0.00156 -0.00156 2.07930 A1 2.11090 -0.00036 0.00000 -0.00060 -0.00116 2.10974 A2 2.08544 0.00018 0.00000 0.00665 0.00693 2.09237 A3 2.07253 0.00020 0.00000 -0.00529 -0.00504 2.06749 A4 2.10159 -0.00086 0.00000 -0.00491 -0.00478 2.09681 A5 1.71731 0.00066 0.00000 0.00733 0.00755 1.72486 A6 2.19342 0.00099 0.00000 0.01415 0.01331 2.20673 A7 2.10882 0.00016 0.00000 0.00837 0.00832 2.11714 A8 1.79080 -0.00059 0.00000 -0.01653 -0.01692 1.77388 A9 1.50373 -0.00012 0.00000 0.00685 0.00743 1.51116 A10 1.99654 0.00063 0.00000 0.00070 0.00061 1.99715 A11 1.56635 0.00017 0.00000 -0.00047 -0.00052 1.56583 A12 1.33999 -0.00043 0.00000 -0.03232 -0.03214 1.30786 A13 2.09478 -0.00005 0.00000 0.00012 0.00016 2.09493 A14 1.75939 -0.00069 0.00000 -0.01965 -0.01948 1.73991 A15 2.21558 -0.00074 0.00000 -0.00839 -0.00895 2.20663 A16 2.11155 -0.00003 0.00000 0.00423 0.00405 2.11561 A17 1.77289 0.00008 0.00000 0.00277 0.00295 1.77584 A18 1.58130 0.00033 0.00000 -0.01456 -0.01471 1.56659 A19 1.99948 0.00009 0.00000 0.00357 0.00353 2.00301 A20 1.54254 0.00066 0.00000 -0.00069 -0.00112 1.54142 A21 1.23331 0.00049 0.00000 0.00854 0.00910 1.24241 A22 2.11353 -0.00042 0.00000 0.00033 -0.00015 2.11337 A23 2.07039 0.00000 0.00000 -0.00326 -0.00310 2.06729 A24 2.08256 0.00050 0.00000 0.00594 0.00611 2.08867 A25 1.53310 0.00162 0.00000 0.03889 0.03913 1.57223 A26 1.93226 -0.00117 0.00000 -0.01266 -0.01360 1.91866 A27 2.02537 -0.00004 0.00000 -0.01532 -0.01519 2.01018 A28 2.09098 -0.00058 0.00000 0.00832 0.00797 2.09895 A29 2.07942 0.00023 0.00000 0.01511 0.01508 2.09450 A30 1.89369 0.00099 0.00000 0.01967 0.01873 1.91243 A31 1.61610 -0.00095 0.00000 -0.00655 -0.00660 1.60950 A32 2.11118 -0.00220 0.00000 -0.01483 -0.01427 2.09691 A33 2.06799 0.00118 0.00000 0.02541 0.02528 2.09327 A34 2.01751 0.00056 0.00000 -0.01154 -0.01185 2.00567 D1 2.99400 -0.00041 0.00000 -0.01904 -0.01913 2.97487 D2 1.07372 0.00018 0.00000 -0.00207 -0.00189 1.07182 D3 1.09143 -0.00026 0.00000 -0.03692 -0.03740 1.05402 D4 -0.58000 -0.00045 0.00000 -0.00766 -0.00763 -0.58764 D5 0.03568 -0.00061 0.00000 -0.02330 -0.02332 0.01235 D6 -1.88461 -0.00001 0.00000 -0.00633 -0.00609 -1.89069 D7 -1.86690 -0.00046 0.00000 -0.04118 -0.04160 -1.90850 D8 2.74486 -0.00064 0.00000 -0.01192 -0.01183 2.73303 D9 -0.00618 -0.00001 0.00000 -0.00087 -0.00091 -0.00709 D10 -2.95104 -0.00054 0.00000 -0.01904 -0.01896 -2.97001 D11 2.95347 0.00018 0.00000 0.00458 0.00445 2.95792 D12 0.00861 -0.00035 0.00000 -0.01359 -0.01360 -0.00499 D13 -1.02442 -0.00088 0.00000 0.04513 0.04526 -0.97916 D14 1.09164 0.00025 0.00000 0.07500 0.07496 1.16660 D15 3.09679 -0.00001 0.00000 0.05313 0.05318 -3.13322 D16 -1.07034 0.00112 0.00000 0.08299 0.08288 -0.98746 D17 1.09012 -0.00064 0.00000 0.05416 0.05428 1.14439 D18 -3.07701 0.00049 0.00000 0.08403 0.08398 -2.99303 D19 -2.93385 -0.00024 0.00000 -0.00565 -0.00561 -2.93946 D20 0.00967 0.00024 0.00000 0.01163 0.01162 0.02130 D21 -1.00943 -0.00063 0.00000 -0.01568 -0.01521 -1.02464 D22 1.93409 -0.00015 0.00000 0.00159 0.00203 1.93612 D23 -0.89658 -0.00051 0.00000 -0.03766 -0.03794 -0.93452 D24 2.04694 -0.00004 0.00000 -0.02039 -0.02070 2.02624 D25 0.64251 -0.00028 0.00000 -0.02763 -0.02767 0.61484 D26 -2.69716 0.00020 0.00000 -0.01036 -0.01043 -2.70759 D27 -1.31855 -0.00031 0.00000 0.02803 0.02782 -1.29073 D28 0.78363 0.00040 0.00000 0.05834 0.05795 0.84158 D29 0.84549 -0.00059 0.00000 0.02180 0.02183 0.86732 D30 2.94767 0.00012 0.00000 0.05211 0.05196 2.99963 D31 2.84828 -0.00036 0.00000 0.02548 0.02539 2.87367 D32 -1.33272 0.00035 0.00000 0.05579 0.05552 -1.27720 D33 0.13962 -0.00111 0.00000 -0.06480 -0.06462 0.07500 D34 1.92610 -0.00013 0.00000 -0.07636 -0.07642 1.84968 D35 -1.66934 -0.00113 0.00000 -0.08140 -0.08136 -1.75070 D36 -1.71972 -0.00070 0.00000 -0.00140 -0.00122 -1.72094 D37 0.06676 0.00027 0.00000 -0.01296 -0.01302 0.05374 D38 2.75450 -0.00073 0.00000 -0.01801 -0.01796 2.73655 D39 1.87584 0.00027 0.00000 -0.01733 -0.01728 1.85856 D40 -2.62087 0.00125 0.00000 -0.02889 -0.02908 -2.64995 D41 0.06688 0.00025 0.00000 -0.03393 -0.03402 0.03286 Item Value Threshold Converged? Maximum Force 0.011333 0.000450 NO RMS Force 0.001818 0.000300 NO Maximum Displacement 0.117720 0.001800 NO RMS Displacement 0.032385 0.001200 NO Predicted change in Energy=-7.774646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003284 1.384560 0.558519 2 6 0 2.287160 1.103613 0.967334 3 6 0 1.311351 3.745724 0.987212 4 6 0 0.519807 2.694787 0.564086 5 1 0 0.290571 0.562633 0.383610 6 1 0 -0.555805 2.858173 0.388564 7 1 0 0.864405 4.733351 1.166409 8 1 0 2.605804 0.061136 1.108259 9 6 0 1.739343 3.095830 2.973399 10 1 0 2.476637 3.902845 3.089786 11 1 0 0.714183 3.350969 3.279483 12 6 0 2.147283 1.778397 2.959374 13 1 0 3.207825 1.526171 3.115473 14 1 0 1.437203 0.980857 3.224728 15 1 0 3.111719 1.812017 0.791061 16 1 0 2.394502 3.758321 0.792650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376371 0.000000 3 C 2.419458 2.816620 0.000000 4 C 1.396595 2.412049 1.382045 0.000000 5 H 1.101870 2.149363 3.396821 2.152022 0.000000 6 H 2.152017 3.390560 2.152300 1.102017 2.446605 7 H 3.406350 3.903698 1.098763 2.153436 4.282166 8 H 2.149822 1.099160 3.907230 3.403473 2.477280 9 C 3.049898 2.879814 2.133185 2.729999 3.901671 10 H 3.862621 3.518011 2.409023 3.415809 4.822788 11 H 3.369568 3.587603 2.401447 2.800311 4.042320 12 C 2.688484 2.107871 2.908363 3.037409 3.400003 13 H 3.379063 2.375012 3.612827 3.885959 4.111186 14 H 2.731288 2.415227 3.559045 3.295176 3.092188 15 H 2.163860 1.101275 2.649344 2.747510 3.112210 16 H 2.761348 2.662613 1.100559 2.167448 3.847890 6 7 8 9 10 6 H 0.000000 7 H 2.477566 0.000000 8 H 4.282189 4.986526 0.000000 9 C 3.464904 2.590792 3.665907 0.000000 10 H 4.193285 2.643560 4.324565 1.099281 0.000000 11 H 3.195799 2.529551 4.372121 1.099880 1.856554 12 C 3.883512 3.686767 2.566292 1.379218 2.153778 13 H 4.834787 4.424530 2.556886 2.154171 2.486739 14 H 3.942109 4.318100 2.586688 2.151178 3.104294 15 H 3.834993 3.704794 1.849905 2.879964 3.171597 16 H 3.110926 1.852451 3.716643 2.371454 2.303143 11 12 13 14 15 11 H 0.000000 12 C 2.151564 0.000000 13 H 3.094355 1.101242 0.000000 14 H 2.478545 1.100316 1.855911 0.000000 15 H 3.782697 2.373362 2.343893 3.068805 0.000000 16 H 3.028819 2.945489 3.322573 3.813886 2.074247 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 -1.213481 0.760412 -0.282142 2 6 0 -0.313029 1.410364 0.530967 3 6 0 -0.458812 -1.402275 0.496985 4 6 0 -1.289418 -0.634040 -0.296712 5 1 0 -1.764897 1.324352 -1.051576 6 1 0 -1.901925 -1.118306 -1.074378 7 1 0 -0.396015 -2.487688 0.338194 8 1 0 -0.151811 2.492152 0.421895 9 6 0 1.437379 -0.746860 -0.227836 10 1 0 1.945836 -1.286136 0.583996 11 1 0 1.286238 -1.325372 -1.150992 12 6 0 1.471883 0.631111 -0.275242 13 1 0 2.051528 1.195815 0.471655 14 1 0 1.317176 1.151649 -1.232217 15 1 0 -0.037463 1.006024 1.517567 16 1 0 -0.155803 -1.064768 1.499734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3939023 3.8575789 2.4629828 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2876241894 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=883444. SCF Done: E(RAM1) = 0.111845917946 A.U. after 14 cycles Convg = 0.1576D-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 -0.004717524 -0.000142239 -0.002489389 2 6 0.006167578 -0.003281946 0.000760251 3 6 -0.000806683 -0.000247782 -0.001165303 4 6 -0.001113652 0.003325092 0.001094735 5 1 0.000015949 -0.000035740 -0.000297868 6 1 0.000072361 0.000015168 0.000236020 7 1 0.000040104 -0.000046591 0.000028454 8 1 -0.000133296 -0.000214297 0.000330822 9 6 -0.002091768 0.002757213 0.000447663 10 1 0.000374925 0.000247704 -0.000013331 11 1 -0.000111971 0.000146164 -0.000641735 12 6 0.002204216 -0.002867606 0.001928062 13 1 -0.000133583 0.000263243 -0.000575756 14 1 0.000068354 0.000044795 -0.000301413 15 1 0.000106072 -0.000043414 0.000270041 16 1 0.000058919 0.000080236 0.000388747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006167578 RMS 0.001608201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006529098 RMS 0.000914194 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 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 --- -0.07934 -0.00394 0.00721 0.00892 0.01010 Eigenvalues --- 0.01293 0.01466 0.01636 0.02242 0.02411 Eigenvalues --- 0.02518 0.02710 0.02967 0.03622 0.03974 Eigenvalues --- 0.04334 0.04803 0.05322 0.05545 0.05957 Eigenvalues --- 0.06825 0.07351 0.08056 0.10277 0.10581 Eigenvalues --- 0.10900 0.11492 0.12435 0.30169 0.33236 Eigenvalues --- 0.34305 0.36994 0.38757 0.38787 0.40218 Eigenvalues --- 0.40480 0.40653 0.41589 0.42860 0.43697 Eigenvalues --- 0.51508 0.69344 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D34 D36 1 0.55007 0.54663 -0.25752 -0.23711 0.23134 D38 R16 D4 A32 A28 1 0.22270 -0.14348 0.12092 0.11717 0.11362 RFO step: Lambda0=1.570618563D-07 Lambda=-4.46287232D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07776143 RMS(Int)= 0.00443410 Iteration 2 RMS(Cart)= 0.00453298 RMS(Int)= 0.00180492 Iteration 3 RMS(Cart)= 0.00001006 RMS(Int)= 0.00180490 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00180490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60096 0.00653 0.00000 0.06921 0.06927 2.67023 R2 2.63918 0.00307 0.00000 0.00533 0.00536 2.64454 R3 2.08223 0.00006 0.00000 -0.00098 -0.00098 2.08125 R4 2.07711 0.00021 0.00000 -0.00186 -0.00186 2.07525 R5 3.98330 0.00084 0.00000 0.03103 0.02728 4.01058 R6 4.48812 -0.00009 0.00000 -0.01369 -0.01194 4.47618 R7 2.08111 0.00001 0.00000 -0.00484 -0.00484 2.07627 R8 2.61169 -0.00053 0.00000 -0.00394 -0.00401 2.60768 R9 2.07636 -0.00005 0.00000 -0.00048 -0.00048 2.07588 R10 4.03113 0.00039 0.00000 -0.02913 -0.02837 4.00277 R11 4.55239 0.00010 0.00000 -0.11682 -0.11676 4.43563 R12 2.07975 -0.00001 0.00000 0.00107 0.00107 2.08082 R13 2.08251 -0.00011 0.00000 0.00014 0.00014 2.08266 R14 2.07734 0.00033 0.00000 -0.00200 -0.00189 2.07545 R15 2.07847 -0.00004 0.00000 -0.00438 -0.00438 2.07409 R16 2.60634 0.00398 0.00000 0.02937 0.02933 2.63567 R17 2.08105 -0.00006 0.00000 -0.00604 -0.00424 2.07681 R18 2.07930 -0.00015 0.00000 -0.00633 -0.00633 2.07297 A1 2.10974 -0.00009 0.00000 0.02227 0.01935 2.12909 A2 2.09237 0.00006 0.00000 -0.02038 -0.01922 2.07315 A3 2.06749 -0.00001 0.00000 -0.00519 -0.00389 2.06361 A4 2.09681 0.00052 0.00000 -0.01789 -0.01789 2.07892 A5 1.72486 -0.00077 0.00000 0.01683 0.01751 1.74237 A6 2.20673 -0.00079 0.00000 0.01343 0.00363 2.21036 A7 2.11714 -0.00025 0.00000 -0.00388 -0.00272 2.11443 A8 1.77388 0.00017 0.00000 -0.01456 -0.01489 1.75899 A9 1.51116 0.00023 0.00000 0.06931 0.07305 1.58421 A10 1.99715 -0.00005 0.00000 0.02733 0.02677 2.02392 A11 1.56583 0.00003 0.00000 -0.01561 -0.01747 1.54836 A12 1.30786 -0.00006 0.00000 -0.09060 -0.08781 1.22005 A13 2.09493 -0.00024 0.00000 0.00023 0.00060 2.09553 A14 1.73991 0.00006 0.00000 -0.02647 -0.02503 1.71487 A15 2.20663 0.00016 0.00000 -0.00628 -0.00691 2.19972 A16 2.11561 0.00035 0.00000 0.00545 0.00465 2.12026 A17 1.77584 0.00005 0.00000 0.00389 0.00427 1.78011 A18 1.56659 -0.00003 0.00000 -0.03306 -0.03310 1.53349 A19 2.00301 -0.00005 0.00000 0.00272 0.00275 2.00576 A20 1.54142 -0.00024 0.00000 0.00326 0.00163 1.54305 A21 1.24241 -0.00027 0.00000 0.02440 0.02482 1.26723 A22 2.11337 0.00047 0.00000 0.01763 0.01460 2.12797 A23 2.06729 -0.00019 0.00000 -0.00876 -0.00798 2.05931 A24 2.08867 -0.00028 0.00000 -0.00141 -0.00026 2.08841 A25 1.57223 -0.00088 0.00000 0.02805 0.03101 1.60324 A26 1.91866 0.00083 0.00000 0.00373 -0.00126 1.91740 A27 2.01018 -0.00004 0.00000 0.01075 0.01069 2.02087 A28 2.09895 -0.00020 0.00000 -0.01815 -0.01736 2.08159 A29 2.09450 0.00031 0.00000 0.01526 0.01474 2.10924 A30 1.91243 -0.00017 0.00000 0.03026 0.02479 1.93722 A31 1.60950 0.00017 0.00000 -0.04210 -0.04078 1.56872 A32 2.09691 0.00046 0.00000 -0.01913 -0.01748 2.07943 A33 2.09327 -0.00036 0.00000 0.01285 0.01386 2.10713 A34 2.00567 0.00010 0.00000 0.02066 0.01840 2.02407 D1 2.97487 -0.00053 0.00000 -0.10820 -0.11032 2.86455 D2 1.07182 -0.00041 0.00000 -0.09526 -0.09729 0.97453 D3 1.05402 -0.00071 0.00000 -0.20813 -0.20852 0.84551 D4 -0.58764 0.00008 0.00000 -0.08639 -0.08683 -0.67446 D5 0.01235 -0.00025 0.00000 -0.08608 -0.08678 -0.07442 D6 -1.89069 -0.00013 0.00000 -0.07315 -0.07375 -1.96444 D7 -1.90850 -0.00043 0.00000 -0.18601 -0.18497 -2.09346 D8 2.73303 0.00037 0.00000 -0.06428 -0.06328 2.66975 D9 -0.00709 0.00031 0.00000 0.06044 0.06203 0.05494 D10 -2.97001 0.00033 0.00000 0.01301 0.01514 -2.95487 D11 2.95792 0.00004 0.00000 0.03705 0.03705 2.99497 D12 -0.00499 0.00005 0.00000 -0.01038 -0.00984 -0.01483 D13 -0.97916 0.00082 0.00000 0.17281 0.17194 -0.80721 D14 1.16660 0.00046 0.00000 0.17637 0.17519 1.34180 D15 -3.13322 0.00047 0.00000 0.19077 0.18991 -2.94330 D16 -0.98746 0.00011 0.00000 0.19433 0.19316 -0.79429 D17 1.14439 0.00050 0.00000 0.16758 0.16744 1.31184 D18 -2.99303 0.00014 0.00000 0.17114 0.17069 -2.82234 D19 -2.93946 0.00009 0.00000 -0.04230 -0.04200 -2.98145 D20 0.02130 0.00008 0.00000 0.00499 0.00491 0.02621 D21 -1.02464 0.00009 0.00000 -0.05534 -0.05333 -1.07797 D22 1.93612 0.00009 0.00000 -0.00805 -0.00642 1.92970 D23 -0.93452 -0.00006 0.00000 -0.10052 -0.09948 -1.03400 D24 2.02624 -0.00006 0.00000 -0.05322 -0.05257 1.97367 D25 0.61484 -0.00008 0.00000 -0.06669 -0.06601 0.54882 D26 -2.70759 -0.00008 0.00000 -0.01940 -0.01910 -2.72669 D27 -1.29073 0.00027 0.00000 0.09441 0.09311 -1.19762 D28 0.84158 0.00042 0.00000 0.12391 0.12264 0.96422 D29 0.86732 0.00005 0.00000 0.08638 0.08624 0.95356 D30 2.99963 0.00020 0.00000 0.11588 0.11577 3.11540 D31 2.87367 -0.00005 0.00000 0.09012 0.08970 2.96338 D32 -1.27720 0.00010 0.00000 0.11962 0.11923 -1.15797 D33 0.07500 0.00039 0.00000 -0.14758 -0.14974 -0.07475 D34 1.84968 -0.00004 0.00000 -0.16270 -0.16517 1.68450 D35 -1.75070 0.00047 0.00000 -0.12179 -0.12234 -1.87304 D36 -1.72094 0.00019 0.00000 -0.07915 -0.07960 -1.80054 D37 0.05374 -0.00024 0.00000 -0.09427 -0.09503 -0.04129 D38 2.73655 0.00028 0.00000 -0.05336 -0.05219 2.68435 D39 1.85856 0.00000 0.00000 -0.10228 -0.10371 1.75484 D40 -2.64995 -0.00044 0.00000 -0.11740 -0.11914 -2.76909 D41 0.03286 0.00008 0.00000 -0.07649 -0.07631 -0.04345 Item Value Threshold Converged? Maximum Force 0.006529 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.291881 0.001800 NO RMS Displacement 0.077134 0.001200 NO Predicted change in Energy=-2.359060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986466 1.402761 0.532146 2 6 0 2.278811 1.044297 0.977107 3 6 0 1.331027 3.762210 1.000301 4 6 0 0.526608 2.723692 0.577713 5 1 0 0.257711 0.604307 0.321516 6 1 0 -0.543335 2.905781 0.386200 7 1 0 0.900357 4.758729 1.168223 8 1 0 2.503341 -0.013282 1.169732 9 6 0 1.676841 3.092891 2.979966 10 1 0 2.355882 3.947157 3.103865 11 1 0 0.630653 3.269921 3.260666 12 6 0 2.202828 1.801317 2.958356 13 1 0 3.291275 1.665495 3.026432 14 1 0 1.591660 0.942048 3.260798 15 1 0 3.145076 1.693355 0.788738 16 1 0 2.420069 3.748704 0.838186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413026 0.000000 3 C 2.429998 2.878522 0.000000 4 C 1.399430 2.459695 1.379924 0.000000 5 H 1.101353 2.169846 3.403690 2.151682 0.000000 6 H 2.149572 3.432026 2.150308 1.102094 2.437753 7 H 3.416800 3.966568 1.098510 2.151688 4.288254 8 H 2.170854 1.098176 3.956940 3.427680 2.478657 9 C 3.053683 2.927550 2.118172 2.688897 3.908240 10 H 3.868202 3.599394 2.347236 3.350306 4.828916 11 H 3.325313 3.589494 2.417049 2.739969 3.985371 12 C 2.743151 2.122310 2.905016 3.054169 3.488443 13 H 3.406264 2.368692 3.513402 3.841795 4.200619 14 H 2.832677 2.387022 3.623685 3.392276 3.245438 15 H 2.193144 1.098715 2.759655 2.821790 3.121088 16 H 2.766283 2.711655 1.101124 2.168798 3.850969 6 7 8 9 10 6 H 0.000000 7 H 2.475727 0.000000 8 H 4.291513 5.034049 0.000000 9 C 3.419330 2.580767 3.688951 0.000000 10 H 4.107995 2.554195 4.409954 1.098279 0.000000 11 H 3.126244 2.582171 4.319535 1.097562 1.860013 12 C 3.921382 3.694224 2.565590 1.394737 2.156207 13 H 4.818025 4.328686 2.624207 2.155461 2.467172 14 H 4.083842 4.407246 2.473131 2.170771 3.104729 15 H 3.903381 3.818283 1.862683 2.985950 3.325999 16 H 3.113932 1.854346 3.777485 2.360021 2.275259 11 12 13 14 15 11 H 0.000000 12 C 2.172538 0.000000 13 H 3.115759 1.098999 0.000000 14 H 2.518437 1.096969 1.861987 0.000000 15 H 3.862423 2.367853 2.242638 3.014738 0.000000 16 H 3.049533 2.886975 3.144388 3.799029 2.180032 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 -1.265816 0.703066 -0.281435 2 6 0 -0.355995 1.461397 0.489152 3 6 0 -0.395970 -1.416584 0.528097 4 6 0 -1.254300 -0.696310 -0.277300 5 1 0 -1.871424 1.216901 -1.044448 6 1 0 -1.864415 -1.220802 -1.030480 7 1 0 -0.304298 -2.503854 0.400965 8 1 0 -0.222835 2.527628 0.262415 9 6 0 1.434462 -0.722936 -0.281239 10 1 0 1.948336 -1.303678 0.496507 11 1 0 1.255427 -1.247250 -1.228701 12 6 0 1.476688 0.670281 -0.231684 13 1 0 1.990575 1.160660 0.606914 14 1 0 1.372033 1.267130 -1.146101 15 1 0 -0.066240 1.144899 1.500609 16 1 0 -0.071566 -1.035112 1.508768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2985011 3.8603014 2.4249932 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 141.8462657827 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=883444. SCF Done: E(RAM1) = 0.113642433057 A.U. after 14 cycles Convg = 0.5936D-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 0.024527444 -0.002943962 0.012603075 2 6 -0.031414606 0.013089643 -0.006165512 3 6 0.002362433 -0.001240024 0.004561264 4 6 0.003824232 -0.009505202 -0.006441442 5 1 0.000609034 0.000027511 0.000500993 6 1 -0.000145046 0.000002387 0.000637037 7 1 0.000011008 0.000111347 0.000124211 8 1 0.000540303 0.000457114 -0.002061000 9 6 0.005276682 -0.010317038 -0.003960043 10 1 0.000661646 0.001094033 0.002577230 11 1 -0.000056888 -0.001080797 0.001115636 12 6 -0.004514399 0.010269692 -0.005178659 13 1 0.000602550 -0.000321580 0.002887603 14 1 -0.001011095 0.000237651 0.001232664 15 1 -0.000846231 0.000250042 -0.000895852 16 1 -0.000427068 -0.000130818 -0.001537206 ------------------------------------------------------------------- Cartesian Forces: Max 0.031414606 RMS 0.007179857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031832997 RMS 0.003949381 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08088 -0.00351 0.00530 0.00861 0.01046 Eigenvalues --- 0.01285 0.01516 0.01640 0.02242 0.02427 Eigenvalues --- 0.02673 0.02700 0.03005 0.03659 0.03996 Eigenvalues --- 0.04386 0.04793 0.05342 0.05529 0.05994 Eigenvalues --- 0.06855 0.07375 0.07961 0.10290 0.10612 Eigenvalues --- 0.10930 0.11539 0.12482 0.30906 0.33921 Eigenvalues --- 0.35274 0.38268 0.38757 0.38816 0.40248 Eigenvalues --- 0.40518 0.40737 0.41630 0.42900 0.44713 Eigenvalues --- 0.52678 0.69946 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D36 D34 1 0.55438 0.54430 -0.25146 0.23630 -0.23603 D38 R16 D4 A32 A28 1 0.22202 -0.14852 0.11552 0.11184 0.10896 RFO step: Lambda0=1.893601432D-06 Lambda=-5.91360089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07872242 RMS(Int)= 0.00743033 Iteration 2 RMS(Cart)= 0.00699041 RMS(Int)= 0.00182088 Iteration 3 RMS(Cart)= 0.00006088 RMS(Int)= 0.00181992 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00181992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67023 -0.03183 0.00000 -0.13770 -0.13726 2.53298 R2 2.64454 -0.00973 0.00000 -0.01064 -0.01063 2.63391 R3 2.08125 -0.00052 0.00000 0.00466 0.00466 2.08592 R4 2.07525 -0.00069 0.00000 0.00494 0.00494 2.08019 R5 4.01058 -0.00241 0.00000 0.05191 0.05264 4.06322 R6 4.47618 0.00208 0.00000 0.07435 0.07512 4.55130 R7 2.07627 -0.00037 0.00000 0.00518 0.00518 2.08145 R8 2.60768 0.00061 0.00000 -0.01899 -0.01933 2.58834 R9 2.07588 0.00012 0.00000 0.00164 0.00164 2.07752 R10 4.00277 -0.00272 0.00000 -0.07119 -0.07569 3.92707 R11 4.43563 0.00068 0.00000 -0.04999 -0.04807 4.38756 R12 2.08082 -0.00019 0.00000 0.00191 0.00191 2.08273 R13 2.08266 0.00003 0.00000 -0.00236 -0.00236 2.08029 R14 2.07545 0.00131 0.00000 0.00387 0.00577 2.08122 R15 2.07409 0.00017 0.00000 0.00798 0.00798 2.08207 R16 2.63567 -0.01423 0.00000 -0.03361 -0.03366 2.60201 R17 2.07681 -0.00065 0.00000 -0.01163 -0.01225 2.06456 R18 2.07297 0.00072 0.00000 0.00458 0.00458 2.07755 A1 2.12909 0.00101 0.00000 -0.01200 -0.01397 2.11512 A2 2.07315 -0.00098 0.00000 0.01029 0.01061 2.08375 A3 2.06361 0.00017 0.00000 -0.00930 -0.00961 2.05400 A4 2.07892 -0.00185 0.00000 0.02132 0.02141 2.10033 A5 1.74237 0.00380 0.00000 0.01162 0.01239 1.75476 A6 2.21036 0.00364 0.00000 -0.00429 -0.00389 2.20646 A7 2.11443 0.00038 0.00000 0.01338 0.01307 2.12749 A8 1.75899 -0.00034 0.00000 -0.01820 -0.01763 1.74136 A9 1.58421 -0.00063 0.00000 -0.00459 -0.00445 1.57976 A10 2.02392 0.00040 0.00000 -0.03733 -0.03723 1.98669 A11 1.54836 -0.00068 0.00000 0.01032 0.00880 1.55715 A12 1.22005 0.00008 0.00000 -0.00226 -0.00248 1.21757 A13 2.09553 0.00083 0.00000 0.00427 0.00398 2.09951 A14 1.71487 -0.00021 0.00000 -0.04082 -0.04086 1.67401 A15 2.19972 0.00003 0.00000 -0.02535 -0.03569 2.16403 A16 2.12026 -0.00119 0.00000 -0.00449 -0.00295 2.11731 A17 1.78011 -0.00038 0.00000 0.00792 0.00793 1.78804 A18 1.53349 -0.00035 0.00000 -0.07078 -0.06812 1.46537 A19 2.00576 0.00012 0.00000 -0.00982 -0.01081 1.99496 A20 1.54305 0.00115 0.00000 0.06292 0.06142 1.60447 A21 1.26723 0.00091 0.00000 0.12934 0.13208 1.39931 A22 2.12797 -0.00176 0.00000 -0.02707 -0.02983 2.09814 A23 2.05931 0.00103 0.00000 0.01432 0.01406 2.07337 A24 2.08841 0.00067 0.00000 0.00369 0.00346 2.09188 A25 1.60324 0.00291 0.00000 0.07133 0.07282 1.67606 A26 1.91740 -0.00302 0.00000 -0.02549 -0.03088 1.88652 A27 2.02087 0.00040 0.00000 -0.01003 -0.01218 2.00869 A28 2.08159 0.00050 0.00000 0.03116 0.03212 2.11371 A29 2.10924 -0.00126 0.00000 -0.04105 -0.04002 2.06922 A30 1.93722 -0.00035 0.00000 -0.01999 -0.02491 1.91231 A31 1.56872 -0.00060 0.00000 -0.03900 -0.03814 1.53058 A32 2.07943 -0.00087 0.00000 0.03898 0.04017 2.11960 A33 2.10713 0.00049 0.00000 -0.04792 -0.04945 2.05768 A34 2.02407 -0.00020 0.00000 0.02846 0.02800 2.05207 D1 2.86455 0.00262 0.00000 -0.01639 -0.01714 2.84741 D2 0.97453 0.00126 0.00000 -0.00982 -0.01202 0.96251 D3 0.84551 0.00208 0.00000 -0.02823 -0.02980 0.81571 D4 -0.67446 -0.00037 0.00000 -0.03225 -0.03344 -0.70790 D5 -0.07442 0.00143 0.00000 0.04817 0.04832 -0.02610 D6 -1.96444 0.00007 0.00000 0.05474 0.05345 -1.91099 D7 -2.09346 0.00089 0.00000 0.03633 0.03567 -2.05780 D8 2.66975 -0.00156 0.00000 0.03230 0.03203 2.70178 D9 0.05494 -0.00116 0.00000 0.02476 0.02274 0.07768 D10 -2.95487 -0.00066 0.00000 0.10360 0.10369 -2.85118 D11 2.99497 -0.00011 0.00000 -0.03728 -0.03938 2.95559 D12 -0.01483 0.00039 0.00000 0.04157 0.04156 0.02673 D13 -0.80721 -0.00185 0.00000 0.08435 0.08416 -0.72305 D14 1.34180 -0.00167 0.00000 0.00889 0.00963 1.35143 D15 -2.94330 -0.00104 0.00000 0.06360 0.06300 -2.88031 D16 -0.79429 -0.00086 0.00000 -0.01186 -0.01154 -0.80583 D17 1.31184 -0.00129 0.00000 0.10085 0.10038 1.41221 D18 -2.82234 -0.00111 0.00000 0.02539 0.02584 -2.79650 D19 -2.98145 -0.00008 0.00000 -0.08087 -0.07884 -3.06030 D20 0.02621 -0.00057 0.00000 -0.16027 -0.15990 -0.13369 D21 -1.07797 -0.00038 0.00000 -0.09684 -0.09479 -1.17276 D22 1.92970 -0.00087 0.00000 -0.17624 -0.17586 1.75384 D23 -1.03400 0.00024 0.00000 -0.20831 -0.20602 -1.24002 D24 1.97367 -0.00024 0.00000 -0.28772 -0.28709 1.68658 D25 0.54882 0.00063 0.00000 -0.04838 -0.04798 0.50085 D26 -2.72669 0.00015 0.00000 -0.12778 -0.12904 -2.85573 D27 -1.19762 -0.00069 0.00000 0.18085 0.18177 -1.01585 D28 0.96422 -0.00160 0.00000 0.16111 0.16141 1.12563 D29 0.95356 0.00000 0.00000 0.17364 0.17443 1.12799 D30 3.11540 -0.00091 0.00000 0.15390 0.15406 -3.01372 D31 2.96338 0.00035 0.00000 0.17807 0.17894 -3.14086 D32 -1.15797 -0.00056 0.00000 0.15832 0.15858 -0.99938 D33 -0.07475 -0.00213 0.00000 -0.15202 -0.14908 -0.22383 D34 1.68450 0.00023 0.00000 -0.12296 -0.12284 1.56166 D35 -1.87304 -0.00139 0.00000 -0.06269 -0.06193 -1.93497 D36 -1.80054 -0.00213 0.00000 -0.15767 -0.15408 -1.95462 D37 -0.04129 0.00023 0.00000 -0.12861 -0.12784 -0.16913 D38 2.68435 -0.00139 0.00000 -0.06834 -0.06693 2.61742 D39 1.75484 -0.00123 0.00000 -0.10069 -0.09938 1.65546 D40 -2.76909 0.00114 0.00000 -0.07163 -0.07314 -2.84223 D41 -0.04345 -0.00048 0.00000 -0.01136 -0.01222 -0.05568 Item Value Threshold Converged? Maximum Force 0.031833 0.000450 NO RMS Force 0.003949 0.000300 NO Maximum Displacement 0.330789 0.001800 NO RMS Displacement 0.083249 0.001200 NO Predicted change in Energy=-4.752128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000958 1.407153 0.542109 2 6 0 2.234659 1.068995 0.942466 3 6 0 1.413043 3.723126 0.996704 4 6 0 0.557951 2.727150 0.605669 5 1 0 0.242576 0.617999 0.398896 6 1 0 -0.522280 2.927815 0.537189 7 1 0 1.046115 4.751979 1.121010 8 1 0 2.482896 0.016942 1.150556 9 6 0 1.609631 3.077165 2.962069 10 1 0 2.180836 3.995342 3.170902 11 1 0 0.536964 3.128045 3.208495 12 6 0 2.223974 1.844974 2.947696 13 1 0 3.311668 1.749952 2.986227 14 1 0 1.626027 0.968683 3.236214 15 1 0 3.111434 1.697487 0.720041 16 1 0 2.498818 3.646575 0.823703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340393 0.000000 3 C 2.395872 2.778921 0.000000 4 C 1.393803 2.382070 1.369692 0.000000 5 H 1.103819 2.113590 3.371821 2.142600 0.000000 6 H 2.152369 3.349653 2.142230 1.100844 2.437085 7 H 3.394853 3.874130 1.099376 2.145650 4.272811 8 H 2.121092 1.100790 3.860577 3.368611 2.438297 9 C 3.002604 2.915854 2.078117 2.604066 3.806073 10 H 3.873162 3.678631 2.321798 3.289755 4.779886 11 H 3.207237 3.500963 2.452275 2.633602 3.779000 12 C 2.733917 2.150164 2.826912 3.006486 3.453663 13 H 3.380918 2.408445 3.384730 3.768943 4.170722 14 H 2.800209 2.375243 3.556363 3.339575 3.176049 15 H 2.137770 1.101458 2.657872 2.755642 3.082008 16 H 2.708854 2.593800 1.102133 2.158667 3.800442 6 7 8 9 10 6 H 0.000000 7 H 2.475537 0.000000 8 H 4.228532 4.948311 0.000000 9 C 3.232242 2.551872 3.661848 0.000000 10 H 3.922103 2.462144 4.472214 1.101333 0.000000 11 H 2.880619 2.693324 4.207222 1.101784 1.859013 12 C 3.811168 3.629713 2.576519 1.376925 2.162352 13 H 4.699395 4.198087 2.657042 2.158475 2.520846 14 H 3.967135 4.373067 2.447448 2.126293 3.077781 15 H 3.840706 3.708940 1.845165 3.030777 3.486097 16 H 3.118612 1.849501 3.644354 2.384845 2.394180 11 12 13 14 15 11 H 0.000000 12 C 2.135484 0.000000 13 H 3.106047 1.092516 0.000000 14 H 2.418608 1.099395 1.874636 0.000000 15 H 3.855748 2.402453 2.275620 3.011431 0.000000 16 H 3.131290 2.798687 2.989049 3.708514 2.045724 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 -1.394754 0.315124 -0.299175 2 6 0 -0.804029 1.245728 0.463501 3 6 0 0.028390 -1.403299 0.573686 4 6 0 -0.959390 -1.008904 -0.289332 5 1 0 -2.057092 0.631085 -1.123732 6 1 0 -1.268587 -1.674873 -1.109539 7 1 0 0.426165 -2.427283 0.530577 8 1 0 -0.957880 2.315505 0.254584 9 6 0 1.544991 -0.295806 -0.316229 10 1 0 2.257864 -0.790646 0.361915 11 1 0 1.453488 -0.754767 -1.313681 12 6 0 1.238627 1.039188 -0.175326 13 1 0 1.565233 1.609883 0.697157 14 1 0 0.966377 1.602653 -1.079238 15 1 0 -0.486281 1.035350 1.496935 16 1 0 0.177703 -0.899089 1.542280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4541003 3.9310126 2.5307440 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 143.0369817896 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=883444. SCF Done: E(RAM1) = 0.116524165897 A.U. after 15 cycles Convg = 0.3505D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044541653 -0.002186005 -0.005567578 2 6 0.048013737 -0.018982082 0.005067475 3 6 0.003590015 0.013979741 -0.001970522 4 6 -0.011175646 0.004849860 -0.007971430 5 1 -0.001622145 -0.000353922 -0.001469285 6 1 -0.000600234 0.000263241 -0.003435573 7 1 -0.000361295 0.000153160 0.001759600 8 1 0.001244330 -0.000923205 -0.001286152 9 6 0.003173987 0.003342667 0.008329917 10 1 0.000576439 -0.000506734 -0.000157160 11 1 0.000290839 0.001937831 -0.000764909 12 6 -0.005645724 -0.000263956 0.001470720 13 1 0.003083624 -0.000660451 0.002464993 14 1 0.002940021 -0.002844338 0.000485416 15 1 0.001108012 0.000983002 0.003038936 16 1 -0.000074307 0.001211193 0.000005551 ------------------------------------------------------------------- Cartesian Forces: Max 0.048013737 RMS 0.010542912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050770344 RMS 0.006165759 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08069 -0.00693 0.00747 0.00889 0.01098 Eigenvalues --- 0.01274 0.01532 0.01640 0.02262 0.02444 Eigenvalues --- 0.02669 0.02693 0.02986 0.03663 0.03988 Eigenvalues --- 0.04358 0.04785 0.05331 0.05524 0.05961 Eigenvalues --- 0.06797 0.07338 0.07843 0.10232 0.10554 Eigenvalues --- 0.10718 0.11404 0.12367 0.31171 0.33566 Eigenvalues --- 0.35303 0.38749 0.38757 0.39370 0.40255 Eigenvalues --- 0.40520 0.40844 0.41618 0.42855 0.46118 Eigenvalues --- 0.52707 0.70835 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D36 D34 1 0.55274 0.54006 -0.25384 0.24135 -0.23762 D38 R16 D4 A28 A32 1 0.22385 -0.14818 0.11593 0.11368 0.10998 RFO step: Lambda0=3.959024294D-06 Lambda=-1.06013514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.08788572 RMS(Int)= 0.00537907 Iteration 2 RMS(Cart)= 0.00572697 RMS(Int)= 0.00178724 Iteration 3 RMS(Cart)= 0.00001631 RMS(Int)= 0.00178719 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00178719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53298 0.05077 0.00000 0.17406 0.17432 2.70730 R2 2.63391 0.01562 0.00000 0.01721 0.01762 2.65153 R3 2.08592 0.00156 0.00000 -0.00694 -0.00694 2.07898 R4 2.08019 0.00092 0.00000 -0.00623 -0.00623 2.07397 R5 4.06322 0.00552 0.00000 0.01627 0.01711 4.08033 R6 4.55130 0.00057 0.00000 0.09887 0.09955 4.65085 R7 2.08145 0.00083 0.00000 -0.00404 -0.00404 2.07741 R8 2.58834 0.01644 0.00000 0.04331 0.04339 2.63173 R9 2.07752 0.00046 0.00000 -0.00138 -0.00138 2.07614 R10 3.92707 0.00727 0.00000 0.00585 0.00045 3.92752 R11 4.38756 0.00175 0.00000 0.01014 0.01221 4.39977 R12 2.08273 -0.00016 0.00000 -0.00164 -0.00164 2.08109 R13 2.08029 0.00085 0.00000 -0.00102 -0.00102 2.07927 R14 2.08122 -0.00097 0.00000 0.00734 0.00915 2.09036 R15 2.08207 -0.00036 0.00000 -0.00063 -0.00063 2.08144 R16 2.60201 0.00945 0.00000 -0.00424 -0.00442 2.59759 R17 2.06456 0.00338 0.00000 0.01777 0.01787 2.08242 R18 2.07755 0.00080 0.00000 0.00600 0.00600 2.08355 A1 2.11512 -0.00341 0.00000 -0.03494 -0.03765 2.07748 A2 2.08375 0.00300 0.00000 0.01718 0.01743 2.10118 A3 2.05400 0.00046 0.00000 0.03285 0.03338 2.08738 A4 2.10033 0.00136 0.00000 -0.00298 -0.00254 2.09779 A5 1.75476 -0.00423 0.00000 -0.00800 -0.00797 1.74680 A6 2.20646 -0.00331 0.00000 -0.02618 -0.02811 2.17836 A7 2.12749 0.00053 0.00000 -0.01648 -0.01756 2.10994 A8 1.74136 0.00291 0.00000 0.05312 0.05354 1.79490 A9 1.57976 0.00149 0.00000 0.08056 0.08076 1.66052 A10 1.98669 -0.00096 0.00000 0.01455 0.01492 2.00161 A11 1.55715 -0.00094 0.00000 -0.03182 -0.03278 1.52437 A12 1.21757 -0.00106 0.00000 -0.04483 -0.04503 1.17254 A13 2.09951 -0.00095 0.00000 0.01323 0.01351 2.11302 A14 1.67401 0.00122 0.00000 0.00811 0.00974 1.68375 A15 2.16403 0.00055 0.00000 -0.00383 -0.01218 2.15184 A16 2.11731 0.00126 0.00000 -0.01092 -0.01053 2.10678 A17 1.78804 0.00071 0.00000 -0.01669 -0.01756 1.77048 A18 1.46537 0.00022 0.00000 -0.08787 -0.08396 1.38141 A19 1.99496 -0.00018 0.00000 -0.00165 -0.00188 1.99308 A20 1.60447 -0.00223 0.00000 0.00505 0.00315 1.60762 A21 1.39931 -0.00116 0.00000 0.09042 0.09231 1.49162 A22 2.09814 0.00020 0.00000 -0.02079 -0.02407 2.07407 A23 2.07337 -0.00118 0.00000 -0.00222 -0.00231 2.07106 A24 2.09188 0.00075 0.00000 0.00990 0.01065 2.10252 A25 1.67606 -0.00389 0.00000 0.00375 0.00542 1.68148 A26 1.88652 0.00474 0.00000 -0.03533 -0.04178 1.84473 A27 2.00869 -0.00170 0.00000 -0.01349 -0.01536 1.99333 A28 2.11371 0.00080 0.00000 0.03209 0.03399 2.14770 A29 2.06922 0.00123 0.00000 -0.00452 -0.00418 2.06504 A30 1.91231 0.00357 0.00000 0.01038 0.00629 1.91860 A31 1.53058 -0.00059 0.00000 -0.00145 0.00096 1.53154 A32 2.11960 0.00088 0.00000 -0.00321 -0.00301 2.11659 A33 2.05768 0.00177 0.00000 0.04354 0.04282 2.10050 A34 2.05207 -0.00281 0.00000 -0.06216 -0.06265 1.98942 D1 2.84741 -0.00030 0.00000 0.10139 0.10062 2.94803 D2 0.96251 -0.00152 0.00000 0.04308 0.04147 1.00399 D3 0.81571 -0.00083 0.00000 0.00191 0.00192 0.81763 D4 -0.70790 0.00220 0.00000 0.09064 0.08960 -0.61830 D5 -0.02610 -0.00058 0.00000 0.03085 0.03123 0.00513 D6 -1.91099 -0.00181 0.00000 -0.02746 -0.02791 -1.93891 D7 -2.05780 -0.00112 0.00000 -0.06863 -0.06746 -2.12526 D8 2.70178 0.00191 0.00000 0.02010 0.02022 2.72199 D9 0.07768 -0.00121 0.00000 -0.10803 -0.10712 -0.02944 D10 -2.85118 -0.00007 0.00000 -0.03979 -0.03814 -2.88933 D11 2.95559 -0.00054 0.00000 -0.04075 -0.04054 2.91505 D12 0.02673 0.00061 0.00000 0.02749 0.02843 0.05517 D13 -0.72305 -0.00057 0.00000 0.09996 0.10119 -0.62186 D14 1.35143 0.00164 0.00000 0.14762 0.14862 1.50004 D15 -2.88031 -0.00161 0.00000 0.08785 0.08786 -2.79245 D16 -0.80583 0.00060 0.00000 0.13551 0.13529 -0.67054 D17 1.41221 -0.00065 0.00000 0.07557 0.07628 1.48849 D18 -2.79650 0.00156 0.00000 0.12323 0.12371 -2.67279 D19 -3.06030 0.00282 0.00000 0.03696 0.03893 -3.02137 D20 -0.13369 0.00142 0.00000 -0.03354 -0.03301 -0.16670 D21 -1.17276 0.00418 0.00000 0.02622 0.02835 -1.14441 D22 1.75384 0.00278 0.00000 -0.04427 -0.04359 1.71026 D23 -1.24002 0.00275 0.00000 -0.08079 -0.07747 -1.31749 D24 1.68658 0.00135 0.00000 -0.15128 -0.14941 1.53717 D25 0.50085 0.00251 0.00000 0.03541 0.03624 0.53708 D26 -2.85573 0.00111 0.00000 -0.03508 -0.03570 -2.89144 D27 -1.01585 0.00057 0.00000 0.17476 0.17523 -0.84063 D28 1.12563 0.00175 0.00000 0.15964 0.15961 1.28524 D29 1.12799 0.00015 0.00000 0.18700 0.18795 1.31594 D30 -3.01372 0.00133 0.00000 0.17188 0.17233 -2.84139 D31 -3.14086 -0.00051 0.00000 0.18423 0.18436 -2.95650 D32 -0.99938 0.00066 0.00000 0.16911 0.16875 -0.83064 D33 -0.22383 0.00267 0.00000 -0.14180 -0.13974 -0.36357 D34 1.56166 0.00156 0.00000 -0.08335 -0.08374 1.47793 D35 -1.93497 0.00052 0.00000 -0.16499 -0.16403 -2.09900 D36 -1.95462 0.00200 0.00000 -0.13324 -0.13018 -2.08481 D37 -0.16913 0.00089 0.00000 -0.07479 -0.07418 -0.24331 D38 2.61742 -0.00015 0.00000 -0.15643 -0.15448 2.46295 D39 1.65546 0.00164 0.00000 -0.16330 -0.16262 1.49285 D40 -2.84223 0.00054 0.00000 -0.10485 -0.10661 -2.94884 D41 -0.05568 -0.00050 0.00000 -0.18649 -0.18691 -0.24258 Item Value Threshold Converged? Maximum Force 0.050770 0.000450 NO RMS Force 0.006166 0.000300 NO Maximum Displacement 0.364837 0.001800 NO RMS Displacement 0.089015 0.001200 NO Predicted change in Energy=-8.473998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905835 1.406655 0.553568 2 6 0 2.233357 1.043900 0.951757 3 6 0 1.464908 3.705269 0.997362 4 6 0 0.537581 2.760548 0.564870 5 1 0 0.133047 0.634407 0.424127 6 1 0 -0.530023 3.017695 0.495862 7 1 0 1.182103 4.758822 1.128001 8 1 0 2.489114 -0.009106 1.125725 9 6 0 1.558462 3.055937 2.969463 10 1 0 2.008067 4.030310 3.237925 11 1 0 0.470342 3.000721 3.131121 12 6 0 2.273826 1.882512 2.941058 13 1 0 3.375567 1.883538 2.963597 14 1 0 1.819091 0.944018 3.298968 15 1 0 3.089940 1.691591 0.716667 16 1 0 2.544056 3.542565 0.849873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432641 0.000000 3 C 2.406894 2.770465 0.000000 4 C 1.403127 2.443813 1.392653 0.000000 5 H 1.100147 2.203947 3.395975 2.168855 0.000000 6 H 2.158812 3.426365 2.168872 1.100301 2.474847 7 H 3.412232 3.864822 1.098645 2.173851 4.313555 8 H 2.199662 1.097496 3.855133 3.434242 2.541142 9 C 2.997098 2.928295 2.078356 2.628977 3.791352 10 H 3.912065 3.767753 2.328260 3.304520 4.792214 11 H 3.061777 3.418625 2.457331 2.578343 3.611237 12 C 2.792480 2.159219 2.784734 3.071118 3.532088 13 H 3.483566 2.461125 3.291717 3.818011 4.303856 14 H 2.930067 2.385581 3.612110 3.523825 3.347136 15 H 2.208642 1.099320 2.602771 2.771326 3.153797 16 H 2.708076 2.519968 1.101266 2.172262 3.801527 6 7 8 9 10 6 H 0.000000 7 H 2.522399 0.000000 8 H 4.321277 4.943827 0.000000 9 C 3.237581 2.536226 3.695939 0.000000 10 H 3.871201 2.380068 4.583631 1.106173 0.000000 11 H 2.818796 2.758625 4.141993 1.101448 1.853661 12 C 3.889626 3.571022 2.630589 1.374583 2.184444 13 H 4.757064 4.055608 2.783105 2.162504 2.560067 14 H 4.204268 4.435266 2.465839 2.153301 3.092675 15 H 3.861532 3.635511 1.849511 3.046629 3.605107 16 H 3.138594 1.847039 3.562790 2.387648 2.495590 11 12 13 14 15 11 H 0.000000 12 C 2.130509 0.000000 13 H 3.117129 1.101972 0.000000 14 H 2.465223 1.102568 1.848727 0.000000 15 H 3.795484 2.377058 2.273130 2.973584 0.000000 16 H 3.130172 2.683627 2.812758 3.643637 1.934382 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 -1.361353 0.483053 -0.353338 2 6 0 -0.595796 1.380909 0.459211 3 6 0 -0.146169 -1.347536 0.629215 4 6 0 -1.134451 -0.897165 -0.242535 5 1 0 -1.976590 0.867923 -1.180189 6 1 0 -1.536985 -1.562365 -1.021083 7 1 0 0.139651 -2.407808 0.663143 8 1 0 -0.622324 2.460638 0.264325 9 6 0 1.462886 -0.519302 -0.392811 10 1 0 2.130636 -1.202818 0.164445 11 1 0 1.173947 -0.884418 -1.391006 12 6 0 1.401731 0.832280 -0.149985 13 1 0 1.844539 1.270800 0.758840 14 1 0 1.295727 1.544134 -0.985260 15 1 0 -0.303910 1.106203 1.482853 16 1 0 0.094218 -0.785732 1.545391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4098104 3.8262132 2.5098790 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3315446691 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=883444. SCF Done: E(RAM1) = 0.118855711983 A.U. after 14 cycles Convg = 0.9418D-08 -V/T = 1.0056 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 0.042143758 -0.001813821 0.014734194 2 6 -0.044562556 0.012794456 -0.007957118 3 6 -0.006802495 -0.000587806 0.001916154 4 6 0.008636535 -0.011124447 0.007683879 5 1 0.003042236 0.000603198 -0.000467037 6 1 0.001233221 0.001538623 -0.004988918 7 1 -0.002017965 -0.000526194 -0.000671951 8 1 -0.002505675 0.000968237 0.000163686 9 6 -0.004934097 0.014734642 -0.004906301 10 1 0.001528703 -0.005074969 -0.000794506 11 1 -0.000466006 0.001360042 0.002309193 12 6 0.008339774 -0.017438810 -0.003397765 13 1 -0.001587987 0.001896737 0.001297728 14 1 -0.000655381 0.001196001 -0.001901579 15 1 -0.001146299 -0.001457143 -0.001433562 16 1 -0.000245767 0.002931255 -0.001586097 ------------------------------------------------------------------- Cartesian Forces: Max 0.044562556 RMS 0.010492508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047401781 RMS 0.005600562 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08052 -0.00722 0.00816 0.00992 0.01086 Eigenvalues --- 0.01269 0.01544 0.01631 0.02257 0.02429 Eigenvalues --- 0.02638 0.02666 0.02974 0.03679 0.04023 Eigenvalues --- 0.04372 0.04778 0.05309 0.05501 0.05951 Eigenvalues --- 0.06750 0.07254 0.08087 0.10119 0.10460 Eigenvalues --- 0.10662 0.11407 0.12427 0.31366 0.33559 Eigenvalues --- 0.35554 0.38755 0.38768 0.39819 0.40250 Eigenvalues --- 0.40517 0.41127 0.41620 0.42947 0.48012 Eigenvalues --- 0.52744 0.71419 Eigenvectors required to have negative eigenvalues: R5 R10 D36 D40 D38 1 0.55463 0.53389 0.25513 -0.24657 0.23482 D34 R16 A32 D4 R1 1 -0.22744 -0.14865 0.11543 0.11210 -0.10999 RFO step: Lambda0=7.693941894D-05 Lambda=-1.06188854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.09110215 RMS(Int)= 0.00569373 Iteration 2 RMS(Cart)= 0.00575672 RMS(Int)= 0.00199408 Iteration 3 RMS(Cart)= 0.00001543 RMS(Int)= 0.00199403 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00199403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70730 -0.04740 0.00000 -0.16011 -0.15973 2.54756 R2 2.65153 -0.00776 0.00000 -0.00267 -0.00155 2.64998 R3 2.07898 -0.00251 0.00000 0.00717 0.00717 2.08614 R4 2.07397 -0.00149 0.00000 0.00261 0.00261 2.07657 R5 4.08033 -0.00547 0.00000 0.00069 -0.00336 4.07698 R6 4.65085 0.00158 0.00000 0.09256 0.09320 4.74405 R7 2.07741 -0.00145 0.00000 0.00112 0.00112 2.07853 R8 2.63173 -0.00717 0.00000 -0.00594 -0.00490 2.62684 R9 2.07614 -0.00007 0.00000 0.00039 0.00039 2.07653 R10 3.92752 -0.00399 0.00000 0.05150 0.05166 3.97919 R11 4.39977 -0.00050 0.00000 -0.01998 -0.01858 4.38119 R12 2.08109 -0.00046 0.00000 -0.00074 -0.00074 2.08035 R13 2.07927 -0.00052 0.00000 0.00326 0.00326 2.08253 R14 2.09036 -0.00248 0.00000 -0.02368 -0.02400 2.06636 R15 2.08144 0.00073 0.00000 -0.00441 -0.00441 2.07703 R16 2.59759 0.01113 0.00000 0.07448 0.07314 2.67073 R17 2.08242 -0.00267 0.00000 0.00240 0.00446 2.08688 R18 2.08355 -0.00137 0.00000 -0.00918 -0.00918 2.07438 A1 2.07748 0.00705 0.00000 0.06495 0.06237 2.13985 A2 2.10118 -0.00490 0.00000 -0.01899 -0.01876 2.08242 A3 2.08738 -0.00187 0.00000 -0.03306 -0.03336 2.05401 A4 2.09779 -0.00139 0.00000 -0.01142 -0.01138 2.08641 A5 1.74680 0.00355 0.00000 0.02413 0.02627 1.77307 A6 2.17836 0.00230 0.00000 -0.02316 -0.03050 2.14786 A7 2.10994 -0.00045 0.00000 0.01918 0.01952 2.12946 A8 1.79490 -0.00190 0.00000 0.00591 0.00770 1.80261 A9 1.66052 -0.00021 0.00000 0.09594 0.09783 1.75835 A10 2.00161 0.00101 0.00000 -0.00038 -0.00057 2.00104 A11 1.52437 0.00035 0.00000 -0.04897 -0.05397 1.47040 A12 1.17254 0.00041 0.00000 -0.10568 -0.10181 1.07072 A13 2.11302 0.00260 0.00000 0.00749 0.00835 2.12137 A14 1.68375 -0.00277 0.00000 -0.02424 -0.02487 1.65888 A15 2.15184 -0.00201 0.00000 -0.02882 -0.02983 2.12202 A16 2.10678 -0.00218 0.00000 -0.00575 -0.00634 2.10044 A17 1.77048 0.00006 0.00000 0.01254 0.01249 1.78297 A18 1.38141 0.00206 0.00000 0.01212 0.01243 1.39384 A19 1.99308 -0.00054 0.00000 0.00019 0.00003 1.99311 A20 1.60762 0.00299 0.00000 0.00773 0.00796 1.61558 A21 1.49162 0.00040 0.00000 0.01420 0.01466 1.50627 A22 2.07407 0.00111 0.00000 0.02623 0.02479 2.09886 A23 2.07106 0.00017 0.00000 -0.01369 -0.01277 2.05829 A24 2.10252 -0.00082 0.00000 -0.01050 -0.01022 2.09230 A25 1.68148 0.00265 0.00000 0.02462 0.02600 1.70748 A26 1.84473 -0.00321 0.00000 -0.00928 -0.01380 1.83094 A27 1.99333 0.00269 0.00000 0.05654 0.05648 2.04981 A28 2.14770 -0.00113 0.00000 -0.03571 -0.03527 2.11243 A29 2.06504 -0.00194 0.00000 -0.01185 -0.01177 2.05327 A30 1.91860 -0.00361 0.00000 -0.02438 -0.03280 1.88580 A31 1.53154 -0.00003 0.00000 0.00449 0.00901 1.54055 A32 2.11659 -0.00167 0.00000 -0.03718 -0.03620 2.08039 A33 2.10050 -0.00038 0.00000 0.01925 0.01956 2.12006 A34 1.98942 0.00210 0.00000 0.00800 0.00745 1.99687 D1 2.94803 0.00130 0.00000 0.02714 0.02528 2.97331 D2 1.00399 0.00175 0.00000 0.00789 0.00245 1.00644 D3 0.81763 0.00071 0.00000 -0.09223 -0.08984 0.72780 D4 -0.61830 -0.00073 0.00000 0.04718 0.04641 -0.57189 D5 0.00513 -0.00007 0.00000 -0.04308 -0.04447 -0.03934 D6 -1.93891 0.00038 0.00000 -0.06234 -0.06730 -2.00620 D7 -2.12526 -0.00066 0.00000 -0.16245 -0.15959 -2.28485 D8 2.72199 -0.00209 0.00000 -0.02304 -0.02335 2.69865 D9 -0.02944 -0.00016 0.00000 -0.09753 -0.09883 -0.12827 D10 -2.88933 -0.00183 0.00000 -0.10370 -0.10417 -2.99350 D11 2.91505 0.00084 0.00000 -0.02635 -0.02869 2.88636 D12 0.05517 -0.00083 0.00000 -0.03252 -0.03403 0.02113 D13 -0.62186 0.00113 0.00000 0.18019 0.18099 -0.44087 D14 1.50004 0.00008 0.00000 0.19844 0.19969 1.69974 D15 -2.79245 0.00194 0.00000 0.18085 0.17965 -2.61280 D16 -0.67054 0.00088 0.00000 0.19910 0.19835 -0.47219 D17 1.48849 0.00093 0.00000 0.19217 0.19200 1.68049 D18 -2.67279 -0.00013 0.00000 0.21042 0.21070 -2.46209 D19 -3.02137 -0.00084 0.00000 0.09101 0.09140 -2.92997 D20 -0.16670 0.00103 0.00000 0.09692 0.09658 -0.07012 D21 -1.14441 -0.00181 0.00000 0.09229 0.09232 -1.05209 D22 1.71026 0.00006 0.00000 0.09820 0.09750 1.80776 D23 -1.31749 0.00254 0.00000 0.09331 0.09368 -1.22382 D24 1.53717 0.00442 0.00000 0.09922 0.09886 1.63603 D25 0.53708 -0.00038 0.00000 0.08555 0.08559 0.62267 D26 -2.89144 0.00150 0.00000 0.09146 0.09077 -2.80066 D27 -0.84063 -0.00417 0.00000 0.06076 0.06023 -0.78039 D28 1.28524 -0.00620 0.00000 0.05494 0.05349 1.33873 D29 1.31594 -0.00229 0.00000 0.06434 0.06437 1.38031 D30 -2.84139 -0.00432 0.00000 0.05853 0.05763 -2.78376 D31 -2.95650 -0.00211 0.00000 0.06810 0.06820 -2.88830 D32 -0.83064 -0.00414 0.00000 0.06228 0.06145 -0.76918 D33 -0.36357 -0.00174 0.00000 -0.16855 -0.16718 -0.53075 D34 1.47793 0.00019 0.00000 -0.14245 -0.14327 1.33466 D35 -2.09900 0.00083 0.00000 -0.16715 -0.16543 -2.26443 D36 -2.08481 -0.00183 0.00000 -0.11169 -0.11027 -2.19508 D37 -0.24331 0.00010 0.00000 -0.08559 -0.08635 -0.32967 D38 2.46295 0.00074 0.00000 -0.11030 -0.10851 2.35443 D39 1.49285 -0.00145 0.00000 -0.14977 -0.14959 1.34326 D40 -2.94884 0.00049 0.00000 -0.12367 -0.12568 -3.07452 D41 -0.24258 0.00112 0.00000 -0.14838 -0.14783 -0.39042 Item Value Threshold Converged? Maximum Force 0.047402 0.000450 NO RMS Force 0.005601 0.000300 NO Maximum Displacement 0.385014 0.001800 NO RMS Displacement 0.091554 0.001200 NO Predicted change in Energy=-8.571069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929171 1.427855 0.598667 2 6 0 2.152801 1.001597 0.970746 3 6 0 1.473228 3.752554 1.002250 4 6 0 0.589936 2.786953 0.533547 5 1 0 0.121364 0.689948 0.451611 6 1 0 -0.466629 3.047512 0.359654 7 1 0 1.160981 4.796350 1.145304 8 1 0 2.320001 -0.068127 1.158527 9 6 0 1.510411 3.026042 2.978293 10 1 0 1.909794 4.002632 3.265427 11 1 0 0.429858 2.865212 3.099090 12 6 0 2.341968 1.884296 2.930241 13 1 0 3.436822 2.017228 2.873929 14 1 0 2.022831 0.924538 3.356843 15 1 0 3.063582 1.575691 0.745581 16 1 0 2.559152 3.619102 0.880237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348113 0.000000 3 C 2.421384 2.833827 0.000000 4 C 1.402308 2.412713 1.390062 0.000000 5 H 1.103940 2.119755 3.392682 2.150279 0.000000 6 H 2.151435 3.379440 2.161726 1.102025 2.431522 7 H 3.420425 3.926109 1.098851 2.176699 4.292383 8 H 2.117974 1.098875 3.916509 3.396351 2.430722 9 C 2.924835 2.922548 2.105694 2.623208 3.710917 10 H 3.834411 3.785608 2.318426 3.268496 4.699991 11 H 2.927016 3.312317 2.504543 2.571723 3.440361 12 C 2.764158 2.157444 2.821746 3.102990 3.535697 13 H 3.436931 2.510443 3.220286 3.764920 4.315270 14 H 3.009477 2.390876 3.720732 3.673251 3.480083 15 H 2.144563 1.099911 2.708106 2.762433 3.086682 16 H 2.745484 2.650405 1.100875 2.165751 3.834902 6 7 8 9 10 6 H 0.000000 7 H 2.514915 0.000000 8 H 4.255668 5.000664 0.000000 9 C 3.281222 2.572147 3.679791 0.000000 10 H 3.873391 2.384456 4.601996 1.093471 0.000000 11 H 2.888153 2.842730 3.992856 1.099115 1.873927 12 C 3.981106 3.613972 2.636552 1.413288 2.187801 13 H 4.756048 3.986366 2.922088 2.177075 2.535135 14 H 4.437067 4.541434 2.430285 2.195950 3.081525 15 H 3.844163 3.761956 1.850831 3.082347 3.683869 16 H 3.122991 1.846904 3.705442 2.419383 2.501578 11 12 13 14 15 11 H 0.000000 12 C 2.155661 0.000000 13 H 3.132348 1.104331 0.000000 14 H 2.523929 1.097712 1.851093 0.000000 15 H 3.760102 2.321357 2.205477 2.885455 0.000000 16 H 3.166315 2.694298 2.703908 3.698904 2.109055 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 -1.223826 0.680229 -0.334180 2 6 0 -0.412086 1.457097 0.410778 3 6 0 -0.340519 -1.369126 0.605509 4 6 0 -1.261951 -0.715547 -0.204472 5 1 0 -1.797467 1.134401 -1.160828 6 1 0 -1.844666 -1.287057 -0.944931 7 1 0 -0.220108 -2.460910 0.574173 8 1 0 -0.303742 2.522088 0.162622 9 6 0 1.348487 -0.705888 -0.462818 10 1 0 1.898770 -1.516214 0.023228 11 1 0 0.966207 -0.890049 -1.476722 12 6 0 1.526700 0.637980 -0.063270 13 1 0 1.969276 0.851821 0.925641 14 1 0 1.649980 1.443103 -0.799172 15 1 0 -0.145811 1.197873 1.446011 16 1 0 0.006729 -0.903526 1.540690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3622676 3.8865936 2.4941678 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.3941436252 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=883444. SCF Done: E(RAM1) = 0.119632486384 A.U. after 14 cycles Convg = 0.7797D-08 -V/T = 1.0056 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 -0.034421474 0.012136261 -0.016437544 2 6 0.035204037 -0.011339109 0.010969474 3 6 -0.006178723 -0.007013990 -0.004052374 4 6 0.001918740 0.004958417 0.010122433 5 1 -0.001472926 0.000614107 0.000313811 6 1 0.001297525 0.001004244 -0.002328785 7 1 -0.002086187 -0.001158530 -0.001396476 8 1 0.001942371 -0.000796206 0.001628214 9 6 0.022291253 -0.031056409 -0.004868535 10 1 0.001466838 0.002067716 0.000348225 11 1 0.000397907 0.002613340 0.003057047 12 6 -0.015112992 0.026394778 0.004540683 13 1 -0.003811547 0.000622087 0.001627095 14 1 -0.003563950 0.000548576 -0.003793627 15 1 0.001761643 0.000094565 -0.001161767 16 1 0.000367485 0.000310155 0.001432124 ------------------------------------------------------------------- Cartesian Forces: Max 0.035204037 RMS 0.011045292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036886893 RMS 0.005505484 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08037 -0.00494 0.00709 0.00945 0.01065 Eigenvalues --- 0.01280 0.01629 0.01673 0.02256 0.02479 Eigenvalues --- 0.02630 0.02664 0.02975 0.03658 0.03997 Eigenvalues --- 0.04348 0.04773 0.05297 0.05472 0.05940 Eigenvalues --- 0.06712 0.07198 0.08257 0.10143 0.10461 Eigenvalues --- 0.10784 0.11525 0.12552 0.31941 0.34134 Eigenvalues --- 0.36665 0.38756 0.38776 0.40022 0.40245 Eigenvalues --- 0.40531 0.41243 0.41695 0.43685 0.49268 Eigenvalues --- 0.52962 0.71194 Eigenvectors required to have negative eigenvalues: R5 R10 D36 D40 D38 1 0.55605 0.53111 0.25599 -0.24831 0.23334 D34 R16 D4 A32 R1 1 -0.22509 -0.15252 0.11482 0.11343 -0.11145 RFO step: Lambda0=1.340764712D-05 Lambda=-9.29807738D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.09440896 RMS(Int)= 0.00635998 Iteration 2 RMS(Cart)= 0.00631499 RMS(Int)= 0.00215500 Iteration 3 RMS(Cart)= 0.00002441 RMS(Int)= 0.00215492 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00215492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54756 0.03689 0.00000 0.11196 0.11084 2.65841 R2 2.64998 -0.00314 0.00000 -0.01735 -0.01630 2.63368 R3 2.08614 0.00063 0.00000 -0.00291 -0.00291 2.08324 R4 2.07657 0.00135 0.00000 0.00109 0.00109 2.07766 R5 4.07698 0.00195 0.00000 0.02412 0.02067 4.09764 R6 4.74405 -0.00280 0.00000 0.07146 0.07189 4.81594 R7 2.07853 0.00175 0.00000 -0.00040 -0.00040 2.07814 R8 2.62684 -0.00738 0.00000 -0.01418 -0.01197 2.61487 R9 2.07653 -0.00069 0.00000 0.00108 0.00108 2.07761 R10 3.97919 0.00099 0.00000 -0.03098 -0.03244 3.94675 R11 4.38119 0.00098 0.00000 -0.03473 -0.03304 4.34815 R12 2.08035 0.00017 0.00000 0.00156 0.00156 2.08192 R13 2.08253 -0.00064 0.00000 0.00143 0.00143 2.08395 R14 2.06636 0.00168 0.00000 0.03171 0.03109 2.09745 R15 2.07703 -0.00044 0.00000 0.00562 0.00562 2.08264 R16 2.67073 -0.03115 0.00000 -0.14565 -0.14568 2.52505 R17 2.08688 -0.00165 0.00000 0.00033 0.00331 2.09019 R18 2.07438 -0.00092 0.00000 -0.00013 -0.00013 2.07424 A1 2.13985 -0.00605 0.00000 -0.00648 -0.01053 2.12932 A2 2.08242 0.00426 0.00000 -0.00421 -0.00262 2.07981 A3 2.05401 0.00148 0.00000 0.00882 0.01095 2.06497 A4 2.08641 0.00163 0.00000 -0.02741 -0.02645 2.05996 A5 1.77307 -0.00485 0.00000 0.03628 0.03458 1.80764 A6 2.14786 -0.00461 0.00000 -0.02261 -0.03029 2.11756 A7 2.12946 0.00066 0.00000 0.00268 0.00224 2.13170 A8 1.80261 0.00140 0.00000 0.00855 0.01108 1.81369 A9 1.75835 0.00103 0.00000 0.09553 0.09677 1.85513 A10 2.00104 -0.00134 0.00000 0.01065 0.01028 2.01131 A11 1.47040 0.00113 0.00000 -0.00658 -0.00934 1.46106 A12 1.07072 0.00097 0.00000 -0.04162 -0.03634 1.03438 A13 2.12137 -0.00408 0.00000 -0.03854 -0.03876 2.08261 A14 1.65888 0.00295 0.00000 0.02474 0.02756 1.68644 A15 2.12202 0.00250 0.00000 0.02286 0.02343 2.14545 A16 2.10044 0.00261 0.00000 0.01421 0.01369 2.11413 A17 1.78297 0.00145 0.00000 0.02777 0.02839 1.81136 A18 1.39384 0.00083 0.00000 0.00270 0.00328 1.39711 A19 1.99311 0.00103 0.00000 0.01744 0.01778 2.01090 A20 1.61558 -0.00317 0.00000 -0.03451 -0.03656 1.57902 A21 1.50627 -0.00216 0.00000 -0.00443 -0.00472 1.50155 A22 2.09886 0.00028 0.00000 0.02475 0.02200 2.12086 A23 2.05829 0.00022 0.00000 0.01259 0.01067 2.06896 A24 2.09230 -0.00034 0.00000 -0.00909 -0.01041 2.08189 A25 1.70748 -0.00366 0.00000 0.01024 0.01094 1.71843 A26 1.83094 0.00487 0.00000 0.00084 -0.00448 1.82645 A27 2.04981 -0.00206 0.00000 -0.06053 -0.06112 1.98868 A28 2.11243 -0.00067 0.00000 -0.01392 -0.01269 2.09974 A29 2.05327 0.00215 0.00000 0.06969 0.06973 2.12301 A30 1.88580 0.00438 0.00000 -0.00358 -0.01044 1.87536 A31 1.54055 -0.00159 0.00000 -0.10614 -0.10275 1.43779 A32 2.08039 -0.00100 0.00000 0.00106 0.00202 2.08241 A33 2.12006 -0.00067 0.00000 0.00534 0.00189 2.12196 A34 1.99687 0.00131 0.00000 0.03023 0.02967 2.02654 D1 2.97331 -0.00381 0.00000 -0.08914 -0.09130 2.88200 D2 1.00644 -0.00290 0.00000 -0.11254 -0.11635 0.89009 D3 0.72780 -0.00194 0.00000 -0.19053 -0.18643 0.54137 D4 -0.57189 -0.00135 0.00000 -0.12796 -0.12740 -0.69930 D5 -0.03934 -0.00105 0.00000 -0.07232 -0.07329 -0.11263 D6 -2.00620 -0.00014 0.00000 -0.09572 -0.09834 -2.10454 D7 -2.28485 0.00082 0.00000 -0.17371 -0.16842 -2.45327 D8 2.69865 0.00141 0.00000 -0.11113 -0.10940 2.58925 D9 -0.12827 0.00257 0.00000 -0.01056 -0.00693 -0.13519 D10 -2.99350 0.00198 0.00000 -0.12216 -0.11989 -3.11339 D11 2.88636 0.00005 0.00000 -0.02802 -0.02572 2.86064 D12 0.02113 -0.00053 0.00000 -0.13962 -0.13869 -0.11756 D13 -0.44087 -0.00084 0.00000 0.20099 0.20187 -0.23900 D14 1.69974 -0.00138 0.00000 0.16704 0.16931 1.86905 D15 -2.61280 -0.00115 0.00000 0.21231 0.21126 -2.40154 D16 -0.47219 -0.00169 0.00000 0.17837 0.17870 -0.29349 D17 1.68049 0.00000 0.00000 0.20282 0.20279 1.88328 D18 -2.46209 -0.00054 0.00000 0.16887 0.17023 -2.29186 D19 -2.92997 -0.00002 0.00000 0.02989 0.03052 -2.89945 D20 -0.07012 0.00067 0.00000 0.14723 0.14769 0.07757 D21 -1.05209 0.00254 0.00000 0.06899 0.07074 -0.98135 D22 1.80776 0.00323 0.00000 0.18633 0.18790 1.99566 D23 -1.22382 0.00000 0.00000 0.02252 0.02313 -1.20069 D24 1.63603 0.00068 0.00000 0.13986 0.14030 1.77633 D25 0.62267 0.00100 0.00000 0.04559 0.04668 0.66936 D26 -2.80066 0.00168 0.00000 0.16293 0.16385 -2.63681 D27 -0.78039 0.00194 0.00000 0.01274 0.01193 -0.76846 D28 1.33873 0.00440 0.00000 0.09262 0.09098 1.42971 D29 1.38031 -0.00106 0.00000 -0.01302 -0.01209 1.36822 D30 -2.78376 0.00140 0.00000 0.06687 0.06696 -2.71679 D31 -2.88830 -0.00060 0.00000 0.00028 0.00051 -2.88780 D32 -0.76918 0.00186 0.00000 0.08016 0.07956 -0.68962 D33 -0.53075 0.00343 0.00000 -0.15698 -0.15587 -0.68662 D34 1.33466 0.00331 0.00000 -0.12405 -0.12556 1.20910 D35 -2.26443 0.00275 0.00000 -0.02429 -0.02305 -2.28748 D36 -2.19508 0.00097 0.00000 -0.13958 -0.13783 -2.33291 D37 -0.32967 0.00085 0.00000 -0.10665 -0.10753 -0.43719 D38 2.35443 0.00029 0.00000 -0.00689 -0.00501 2.34942 D39 1.34326 0.00302 0.00000 -0.11318 -0.11256 1.23070 D40 -3.07452 0.00290 0.00000 -0.08026 -0.08226 3.12641 D41 -0.39042 0.00234 0.00000 0.01951 0.02025 -0.37016 Item Value Threshold Converged? Maximum Force 0.036887 0.000450 NO RMS Force 0.005505 0.000300 NO Maximum Displacement 0.349591 0.001800 NO RMS Displacement 0.095140 0.001200 NO Predicted change in Energy=-7.009320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880880 1.442052 0.573981 2 6 0 2.121617 0.953353 1.022022 3 6 0 1.467727 3.744678 1.050187 4 6 0 0.600475 2.806145 0.519401 5 1 0 0.058599 0.731419 0.389204 6 1 0 -0.400514 3.125327 0.184338 7 1 0 1.119549 4.777087 1.197283 8 1 0 2.195250 -0.113764 1.276245 9 6 0 1.520946 2.957221 2.983844 10 1 0 1.835840 3.970247 3.310265 11 1 0 0.443575 2.761751 3.108987 12 6 0 2.410906 1.962622 2.919273 13 1 0 3.481530 2.202224 2.778653 14 1 0 2.187504 0.964614 3.317881 15 1 0 3.071978 1.438805 0.756514 16 1 0 2.559409 3.625603 0.961867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406768 0.000000 3 C 2.423478 2.867030 0.000000 4 C 1.393684 2.449354 1.383728 0.000000 5 H 1.102401 2.169276 3.391500 2.148271 0.000000 6 H 2.151094 3.432249 2.150259 1.102780 2.446130 7 H 3.401165 3.956741 1.099424 2.147923 4.259816 8 H 2.154370 1.099450 3.932934 3.412036 2.463018 9 C 2.917681 2.867932 2.088529 2.635065 3.718172 10 H 3.845903 3.797285 2.300944 3.266524 4.709691 11 H 2.891210 3.231339 2.500738 2.594715 3.415798 12 C 2.848221 2.168380 2.749326 3.122270 3.667486 13 H 3.493110 2.548488 3.069554 3.710716 4.425967 14 H 3.076395 2.296832 3.659136 3.706938 3.628190 15 H 2.198691 1.099702 2.824343 2.834460 3.117012 16 H 2.781333 2.708542 1.101703 2.169034 3.867596 6 7 8 9 10 6 H 0.000000 7 H 2.462714 0.000000 8 H 4.292082 5.008372 0.000000 9 C 3.399632 2.581634 3.577922 0.000000 10 H 3.935300 2.372500 4.576632 1.109924 0.000000 11 H 3.065656 2.858869 3.833523 1.102087 1.854556 12 C 4.090945 3.543171 2.656582 1.336198 2.124649 13 H 4.759501 3.835310 3.045578 2.110927 2.473219 14 H 4.602783 4.491371 2.308947 2.127525 3.026145 15 H 3.902556 3.892349 1.857214 3.110029 3.802351 16 H 3.100963 1.858638 3.770187 2.369289 2.481392 11 12 13 14 15 11 H 0.000000 12 C 2.131898 0.000000 13 H 3.106664 1.106082 0.000000 14 H 2.512893 1.097642 1.870013 0.000000 15 H 3.767335 2.321405 2.199905 2.750955 0.000000 16 H 3.135781 2.572741 2.485362 3.573511 2.255433 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 -1.257837 0.696553 -0.313019 2 6 0 -0.327795 1.501393 0.369808 3 6 0 -0.335187 -1.357730 0.582463 4 6 0 -1.302812 -0.686073 -0.143680 5 1 0 -1.878584 1.146796 -1.105004 6 1 0 -2.037464 -1.264875 -0.727974 7 1 0 -0.268448 -2.452525 0.506946 8 1 0 -0.176200 2.530717 0.014418 9 6 0 1.305329 -0.682016 -0.519385 10 1 0 1.840429 -1.574965 -0.134366 11 1 0 0.886595 -0.812925 -1.530386 12 6 0 1.570550 0.529477 -0.022026 13 1 0 1.976920 0.616984 1.002974 14 1 0 1.715132 1.399862 -0.674976 15 1 0 -0.063231 1.325034 1.422541 16 1 0 0.091361 -0.923732 1.500859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460912 3.8424214 2.4745971 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.4392023522 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=883444. SCF Done: E(RAM1) = 0.123591975729 A.U. after 14 cycles Convg = 0.4509D-08 -V/T = 1.0058 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 0.027558599 -0.011730886 0.006446661 2 6 -0.024389799 0.009617726 -0.012683532 3 6 -0.000908076 -0.000251741 -0.005379979 4 6 -0.000327092 0.000539695 -0.001040278 5 1 0.001002253 0.000183780 0.001169690 6 1 -0.000806616 -0.000699421 0.002687356 7 1 0.000772158 0.000310825 -0.000606815 8 1 0.001269333 0.000913063 0.000070834 9 6 -0.032159759 0.050764985 0.008256666 10 1 -0.001583208 -0.001398475 -0.002942747 11 1 0.000479052 -0.000620417 0.002647984 12 6 0.032835723 -0.043107256 -0.002669754 13 1 -0.001464142 -0.003177870 0.003822750 14 1 0.000584683 -0.003195436 -0.000109227 15 1 -0.002381305 0.001319871 -0.000429910 16 1 -0.000481805 0.000531558 0.000760301 ------------------------------------------------------------------- Cartesian Forces: Max 0.050764985 RMS 0.013324781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053588266 RMS 0.006637503 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07978 -0.00548 0.00709 0.00911 0.01095 Eigenvalues --- 0.01277 0.01595 0.01662 0.02249 0.02473 Eigenvalues --- 0.02616 0.02659 0.02989 0.03640 0.04033 Eigenvalues --- 0.04352 0.04785 0.05279 0.05468 0.05916 Eigenvalues --- 0.06648 0.06976 0.08172 0.10063 0.10345 Eigenvalues --- 0.10970 0.11588 0.12642 0.31601 0.34560 Eigenvalues --- 0.38080 0.38759 0.38807 0.40071 0.40242 Eigenvalues --- 0.40521 0.41271 0.41744 0.45416 0.50713 Eigenvalues --- 0.52817 0.70697 Eigenvectors required to have negative eigenvalues: R5 R10 D36 D40 D38 1 -0.55336 -0.52903 -0.26250 0.24805 -0.23461 D34 R16 D4 R1 D8 1 0.21914 0.15447 -0.11849 0.11293 -0.10528 RFO step: Lambda0=9.868533889D-06 Lambda=-1.09586365D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09673092 RMS(Int)= 0.00646175 Iteration 2 RMS(Cart)= 0.00665369 RMS(Int)= 0.00256954 Iteration 3 RMS(Cart)= 0.00001708 RMS(Int)= 0.00256949 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00256949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65841 -0.02572 0.00000 -0.03473 -0.03528 2.62313 R2 2.63368 0.00486 0.00000 0.00489 0.00616 2.63984 R3 2.08324 -0.00106 0.00000 0.00020 0.00020 2.08343 R4 2.07766 -0.00078 0.00000 -0.00069 -0.00069 2.07697 R5 4.09764 0.00090 0.00000 -0.01120 -0.01431 4.08334 R6 4.81594 0.00172 0.00000 -0.09255 -0.09146 4.72448 R7 2.07814 -0.00137 0.00000 0.00024 0.00024 2.07838 R8 2.61487 -0.00031 0.00000 -0.00104 0.00078 2.61565 R9 2.07761 -0.00003 0.00000 -0.00075 -0.00075 2.07686 R10 3.94675 0.00109 0.00000 0.02418 0.02054 3.96729 R11 4.34815 0.00180 0.00000 0.03794 0.04043 4.38858 R12 2.08192 -0.00060 0.00000 -0.00080 -0.00080 2.08112 R13 2.08395 -0.00029 0.00000 -0.00148 -0.00148 2.08247 R14 2.09745 -0.00345 0.00000 -0.01417 -0.01404 2.08341 R15 2.08264 -0.00006 0.00000 -0.00300 -0.00300 2.07964 R16 2.52505 0.05359 0.00000 0.07639 0.07582 2.60086 R17 2.09019 -0.00347 0.00000 -0.01494 -0.01222 2.07797 R18 2.07424 0.00275 0.00000 0.00183 0.00183 2.07607 A1 2.12932 0.00719 0.00000 0.00607 0.00230 2.13163 A2 2.07981 -0.00425 0.00000 -0.00097 0.00056 2.08036 A3 2.06497 -0.00273 0.00000 -0.00608 -0.00411 2.06085 A4 2.05996 -0.00043 0.00000 0.01465 0.01575 2.07571 A5 1.80764 0.00479 0.00000 -0.02575 -0.02670 1.78095 A6 2.11756 0.00425 0.00000 0.04927 0.04147 2.15904 A7 2.13170 -0.00135 0.00000 -0.00445 -0.00473 2.12697 A8 1.81369 -0.00205 0.00000 -0.02020 -0.01754 1.79615 A9 1.85513 -0.00276 0.00000 -0.10440 -0.10310 1.75203 A10 2.01131 0.00097 0.00000 -0.00493 -0.00502 2.00629 A11 1.46106 -0.00112 0.00000 0.03331 0.02953 1.49059 A12 1.03438 0.00027 0.00000 0.05279 0.05809 1.09247 A13 2.08261 0.00375 0.00000 0.01684 0.01682 2.09943 A14 1.68644 -0.00131 0.00000 -0.00106 0.00057 1.68700 A15 2.14545 -0.00128 0.00000 0.01776 0.01472 2.16017 A16 2.11413 -0.00281 0.00000 -0.00604 -0.00605 2.10808 A17 1.81136 -0.00205 0.00000 -0.01988 -0.01940 1.79196 A18 1.39711 -0.00063 0.00000 0.01732 0.01881 1.41592 A19 2.01090 -0.00081 0.00000 -0.00775 -0.00771 2.00319 A20 1.57902 0.00267 0.00000 0.01193 0.00973 1.58875 A21 1.50155 0.00157 0.00000 -0.04354 -0.04290 1.45865 A22 2.12086 0.00110 0.00000 -0.00589 -0.00785 2.11301 A23 2.06896 -0.00031 0.00000 -0.00460 -0.00451 2.06445 A24 2.08189 -0.00061 0.00000 0.00522 0.00634 2.08824 A25 1.71843 0.00330 0.00000 -0.03191 -0.02848 1.68994 A26 1.82645 -0.00501 0.00000 0.03712 0.02819 1.85464 A27 1.98868 0.00117 0.00000 0.02868 0.02667 2.01536 A28 2.09974 0.00240 0.00000 0.00349 0.00539 2.10512 A29 2.12301 -0.00299 0.00000 -0.03693 -0.03579 2.08722 A30 1.87536 -0.00585 0.00000 0.03836 0.02975 1.90511 A31 1.43779 0.00297 0.00000 0.05100 0.05581 1.49360 A32 2.08241 0.00172 0.00000 0.00215 0.00331 2.08572 A33 2.12196 0.00106 0.00000 -0.00600 -0.00853 2.11343 A34 2.02654 -0.00236 0.00000 -0.01334 -0.01227 2.01427 D1 2.88200 0.00237 0.00000 0.03850 0.03602 2.91802 D2 0.89009 0.00181 0.00000 0.07397 0.06848 0.95857 D3 0.54137 0.00218 0.00000 0.13801 0.14194 0.68331 D4 -0.69930 0.00048 0.00000 0.05116 0.05093 -0.64837 D5 -0.11263 0.00085 0.00000 0.04688 0.04613 -0.06650 D6 -2.10454 0.00030 0.00000 0.08235 0.07860 -2.02594 D7 -2.45327 0.00067 0.00000 0.14639 0.15206 -2.30121 D8 2.58925 -0.00103 0.00000 0.05955 0.06105 2.65030 D9 -0.13519 -0.00100 0.00000 0.04084 0.04356 -0.09164 D10 -3.11339 -0.00212 0.00000 0.07754 0.08072 -3.03267 D11 2.86064 0.00037 0.00000 0.03292 0.03392 2.89456 D12 -0.11756 -0.00075 0.00000 0.06962 0.07108 -0.04647 D13 -0.23900 -0.00073 0.00000 -0.20888 -0.20736 -0.44636 D14 1.86905 0.00104 0.00000 -0.19936 -0.19609 1.67296 D15 -2.40154 -0.00151 0.00000 -0.20429 -0.20559 -2.60712 D16 -0.29349 0.00026 0.00000 -0.19478 -0.19432 -0.48781 D17 1.88328 -0.00228 0.00000 -0.20677 -0.20681 1.67647 D18 -2.29186 -0.00050 0.00000 -0.19726 -0.19554 -2.48740 D19 -2.89945 -0.00285 0.00000 -0.04289 -0.04164 -2.94109 D20 0.07757 -0.00169 0.00000 -0.08076 -0.08031 -0.00275 D21 -0.98135 -0.00491 0.00000 -0.06178 -0.05903 -1.04039 D22 1.99566 -0.00375 0.00000 -0.09965 -0.09771 1.89795 D23 -1.20069 -0.00182 0.00000 0.00436 0.00696 -1.19373 D24 1.77633 -0.00067 0.00000 -0.03351 -0.03172 1.74461 D25 0.66936 -0.00303 0.00000 -0.04935 -0.04824 0.62112 D26 -2.63681 -0.00188 0.00000 -0.08722 -0.08691 -2.72373 D27 -0.76846 -0.00321 0.00000 -0.08957 -0.08927 -0.85773 D28 1.42971 -0.00695 0.00000 -0.13004 -0.13075 1.29896 D29 1.36822 -0.00028 0.00000 -0.07776 -0.07674 1.29148 D30 -2.71679 -0.00401 0.00000 -0.11823 -0.11822 -2.83501 D31 -2.88780 -0.00064 0.00000 -0.08507 -0.08461 -2.97241 D32 -0.68962 -0.00438 0.00000 -0.12554 -0.12609 -0.81572 D33 -0.68662 0.00193 0.00000 0.19007 0.19238 -0.49424 D34 1.20910 0.00070 0.00000 0.16487 0.16358 1.37268 D35 -2.28748 0.00160 0.00000 0.10590 0.10806 -2.17941 D36 -2.33291 0.00278 0.00000 0.15216 0.15507 -2.17783 D37 -0.43719 0.00155 0.00000 0.12697 0.12628 -0.31092 D38 2.34942 0.00246 0.00000 0.06799 0.07076 2.42018 D39 1.23070 0.00089 0.00000 0.15868 0.15899 1.38968 D40 3.12641 -0.00033 0.00000 0.13348 0.13019 -3.02659 D41 -0.37016 0.00057 0.00000 0.07450 0.07467 -0.29549 Item Value Threshold Converged? Maximum Force 0.053588 0.000450 NO RMS Force 0.006638 0.000300 NO Maximum Displacement 0.388586 0.001800 NO RMS Displacement 0.096447 0.001200 NO Predicted change in Energy=-8.373619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919785 1.426884 0.570492 2 6 0 2.171763 0.991876 0.982970 3 6 0 1.442121 3.748311 1.018854 4 6 0 0.577395 2.780808 0.537151 5 1 0 0.121463 0.685434 0.401813 6 1 0 -0.464496 3.050258 0.299970 7 1 0 1.094167 4.780890 1.162275 8 1 0 2.320737 -0.076592 1.193140 9 6 0 1.549744 3.021256 2.985396 10 1 0 1.977729 3.998138 3.264730 11 1 0 0.466037 2.916127 3.145486 12 6 0 2.341911 1.896777 2.937785 13 1 0 3.434910 2.006102 2.887239 14 1 0 1.981873 0.932506 3.321844 15 1 0 3.088615 1.549655 0.742365 16 1 0 2.531520 3.640953 0.898436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388099 0.000000 3 C 2.421340 2.851596 0.000000 4 C 1.396945 2.437426 1.384142 0.000000 5 H 1.102505 2.152993 3.392063 2.148670 0.000000 6 H 2.150526 3.413691 2.153894 1.101996 2.438465 7 H 3.410275 3.943348 1.099028 2.158277 4.277524 8 H 2.147276 1.099085 3.928387 3.410909 2.458391 9 C 2.961526 2.918048 2.099399 2.645218 3.764433 10 H 3.871629 3.779112 2.322337 3.298865 4.755630 11 H 3.009040 3.359869 2.483512 2.614215 3.552811 12 C 2.801306 2.160809 2.814266 3.107744 3.581745 13 H 3.468236 2.500087 3.239963 3.780010 4.347463 14 H 2.990380 2.347320 3.677479 3.625368 3.471131 15 H 2.179092 1.099831 2.760702 2.804297 3.109156 16 H 2.758141 2.674730 1.101279 2.165405 3.845790 6 7 8 9 10 6 H 0.000000 7 H 2.483563 0.000000 8 H 4.281643 5.010046 0.000000 9 C 3.357010 2.574419 3.661049 0.000000 10 H 3.956354 2.411162 4.583946 1.102495 0.000000 11 H 2.996806 2.793745 4.025908 1.100500 1.862841 12 C 4.020511 3.609350 2.634088 1.376318 2.157600 13 H 4.794746 4.019208 2.906711 2.143368 2.496815 14 H 4.427338 4.501313 2.380018 2.159355 3.066167 15 H 3.882283 3.820344 1.854054 3.092721 3.686660 16 H 3.111783 1.853389 3.735160 2.388160 2.456341 11 12 13 14 15 11 H 0.000000 12 C 2.145021 0.000000 13 H 3.115934 1.099615 0.000000 14 H 2.502721 1.098612 1.858173 0.000000 15 H 3.810532 2.344766 2.220078 2.873928 0.000000 16 H 3.137008 2.690176 2.728404 3.675691 2.169848 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 -1.266263 0.659313 -0.322298 2 6 0 -0.409551 1.469291 0.410369 3 6 0 -0.319496 -1.375419 0.586761 4 6 0 -1.260232 -0.732147 -0.198775 5 1 0 -1.868888 1.105940 -1.130311 6 1 0 -1.891753 -1.319982 -0.884359 7 1 0 -0.203200 -2.466824 0.530431 8 1 0 -0.304415 2.525895 0.126605 9 6 0 1.373347 -0.678249 -0.440718 10 1 0 1.943747 -1.468555 0.074603 11 1 0 1.024558 -0.930211 -1.453616 12 6 0 1.524745 0.642099 -0.082932 13 1 0 1.975427 0.891654 0.888542 14 1 0 1.574774 1.433707 -0.843065 15 1 0 -0.143347 1.240072 1.452589 16 1 0 0.037793 -0.921018 1.524140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3831818 3.8469409 2.4620656 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2100524336 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=883444. SCF Done: E(RAM1) = 0.115813602254 A.U. after 15 cycles Convg = 0.1849D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008808843 -0.003583247 0.000793574 2 6 -0.007485831 0.003947956 -0.003567651 3 6 -0.001433946 -0.001718636 -0.002816015 4 6 0.000450590 0.000269785 0.002112626 5 1 0.000133572 0.000108673 0.000537736 6 1 0.000079544 0.000122881 0.000230043 7 1 -0.000448076 -0.000305006 -0.000444358 8 1 0.000952913 0.000420744 0.000418339 9 6 -0.000302869 0.006916957 0.000725757 10 1 -0.000179699 -0.000577404 -0.001304849 11 1 0.000467319 0.000939946 0.001934675 12 6 0.000754880 -0.006326827 0.000121702 13 1 0.000312948 -0.000688208 0.001731907 14 1 -0.001149296 -0.000622864 -0.001340616 15 1 -0.000972696 0.000837849 -0.000159403 16 1 0.000011804 0.000257399 0.001026532 ------------------------------------------------------------------- Cartesian Forces: Max 0.008808843 RMS 0.002504582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008829089 RMS 0.001249084 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08032 -0.00421 0.00151 0.00908 0.01109 Eigenvalues --- 0.01289 0.01475 0.01664 0.02256 0.02459 Eigenvalues --- 0.02630 0.02661 0.03007 0.03671 0.04054 Eigenvalues --- 0.04372 0.04792 0.05324 0.05505 0.05966 Eigenvalues --- 0.06754 0.07221 0.08342 0.10205 0.10474 Eigenvalues --- 0.10914 0.11567 0.12602 0.32326 0.34756 Eigenvalues --- 0.38246 0.38762 0.38819 0.40143 0.40254 Eigenvalues --- 0.40541 0.41315 0.41765 0.45639 0.51938 Eigenvalues --- 0.53224 0.71329 Eigenvectors required to have negative eigenvalues: R5 R10 D36 D40 D38 1 0.55380 0.53385 0.25966 -0.24283 0.23787 D34 R16 D4 A32 R1 1 -0.21956 -0.15577 0.11287 0.11192 -0.10765 RFO step: Lambda0=1.271584618D-05 Lambda=-4.23979672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10384257 RMS(Int)= 0.01738951 Iteration 2 RMS(Cart)= 0.02019111 RMS(Int)= 0.00360484 Iteration 3 RMS(Cart)= 0.00034582 RMS(Int)= 0.00359440 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00359440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62313 -0.00883 0.00000 -0.00785 -0.01025 2.61288 R2 2.63984 0.00023 0.00000 0.00744 0.00777 2.64761 R3 2.08343 -0.00025 0.00000 -0.00249 -0.00249 2.08094 R4 2.07697 -0.00020 0.00000 -0.00252 -0.00252 2.07445 R5 4.08334 -0.00009 0.00000 -0.09187 -0.09772 3.98562 R6 4.72448 0.00017 0.00000 -0.13621 -0.13467 4.58981 R7 2.07838 -0.00035 0.00000 0.00244 0.00244 2.08082 R8 2.61565 -0.00179 0.00000 -0.00814 -0.00533 2.61032 R9 2.07686 -0.00020 0.00000 -0.00151 -0.00151 2.07535 R10 3.96729 -0.00006 0.00000 -0.00700 -0.00847 3.95882 R11 4.38858 0.00066 0.00000 0.03093 0.03391 4.42249 R12 2.08112 -0.00013 0.00000 -0.00091 -0.00091 2.08020 R13 2.08247 -0.00009 0.00000 -0.00092 -0.00092 2.08155 R14 2.08341 -0.00125 0.00000 -0.00498 -0.00583 2.07758 R15 2.07964 -0.00027 0.00000 0.00149 0.00149 2.08113 R16 2.60086 0.00496 0.00000 -0.04264 -0.04248 2.55838 R17 2.07797 0.00003 0.00000 0.00847 0.01248 2.09045 R18 2.07607 0.00045 0.00000 0.00346 0.00346 2.07954 A1 2.13163 0.00077 0.00000 -0.03134 -0.03731 2.09431 A2 2.08036 -0.00053 0.00000 0.02046 0.02315 2.10351 A3 2.06085 -0.00022 0.00000 0.01143 0.01428 2.07513 A4 2.07571 -0.00007 0.00000 0.03173 0.03344 2.10915 A5 1.78095 0.00107 0.00000 -0.06453 -0.06520 1.71575 A6 2.15904 0.00125 0.00000 0.02313 0.00806 2.16710 A7 2.12697 -0.00027 0.00000 -0.01969 -0.01953 2.10744 A8 1.79615 -0.00073 0.00000 0.00501 0.00950 1.80565 A9 1.75203 -0.00106 0.00000 -0.11905 -0.11585 1.63618 A10 2.00629 0.00027 0.00000 -0.00410 -0.00489 2.00141 A11 1.49059 -0.00023 0.00000 0.03979 0.03250 1.52310 A12 1.09247 0.00005 0.00000 0.08799 0.09669 1.18916 A13 2.09943 0.00044 0.00000 0.01134 0.01064 2.11006 A14 1.68700 0.00027 0.00000 -0.02206 -0.01986 1.66714 A15 2.16017 0.00008 0.00000 -0.01333 -0.01426 2.14591 A16 2.10808 -0.00044 0.00000 -0.00289 -0.00269 2.10539 A17 1.79196 -0.00052 0.00000 0.00305 0.00426 1.79623 A18 1.41592 0.00003 0.00000 0.03066 0.03182 1.44774 A19 2.00319 0.00004 0.00000 -0.00061 -0.00050 2.00269 A20 1.58875 0.00007 0.00000 -0.00038 -0.00341 1.58534 A21 1.45865 -0.00019 0.00000 -0.03554 -0.03602 1.42262 A22 2.11301 -0.00005 0.00000 -0.02381 -0.02784 2.08517 A23 2.06445 0.00037 0.00000 -0.00071 -0.00339 2.06106 A24 2.08824 -0.00019 0.00000 0.00258 0.00167 2.08991 A25 1.68994 0.00075 0.00000 -0.05718 -0.05373 1.63621 A26 1.85464 -0.00150 0.00000 0.03061 0.02109 1.87574 A27 2.01536 0.00001 0.00000 0.00434 0.00212 2.01748 A28 2.10512 0.00039 0.00000 0.00930 0.01125 2.11638 A29 2.08722 -0.00030 0.00000 -0.01110 -0.00971 2.07750 A30 1.90511 -0.00051 0.00000 0.03089 0.01936 1.92447 A31 1.49360 0.00012 0.00000 0.06267 0.06900 1.56260 A32 2.08572 0.00000 0.00000 0.01174 0.01230 2.09802 A33 2.11343 0.00049 0.00000 -0.01662 -0.01877 2.09467 A34 2.01427 -0.00040 0.00000 -0.02108 -0.01998 1.99429 D1 2.91802 0.00025 0.00000 0.11880 0.11415 3.03217 D2 0.95857 0.00045 0.00000 0.14232 0.13337 1.09194 D3 0.68331 0.00063 0.00000 0.25412 0.25757 0.94088 D4 -0.64837 0.00012 0.00000 0.13982 0.13874 -0.50963 D5 -0.06650 0.00014 0.00000 0.11353 0.11196 0.04546 D6 -2.02594 0.00034 0.00000 0.13705 0.13118 -1.89477 D7 -2.30121 0.00051 0.00000 0.24885 0.25539 -2.04582 D8 2.65030 0.00000 0.00000 0.13455 0.13655 2.78685 D9 -0.09164 0.00034 0.00000 -0.01277 -0.00975 -0.10138 D10 -3.03267 -0.00037 0.00000 0.11125 0.11501 -2.91766 D11 2.89456 0.00042 0.00000 -0.00672 -0.00673 2.88783 D12 -0.04647 -0.00028 0.00000 0.11730 0.11803 0.07156 D13 -0.44636 -0.00097 0.00000 -0.26104 -0.25888 -0.70523 D14 1.67296 -0.00046 0.00000 -0.25245 -0.24853 1.42443 D15 -2.60712 -0.00104 0.00000 -0.27114 -0.27263 -2.87975 D16 -0.48781 -0.00054 0.00000 -0.26254 -0.26228 -0.75008 D17 1.67647 -0.00125 0.00000 -0.27558 -0.27538 1.40109 D18 -2.48740 -0.00075 0.00000 -0.26698 -0.26503 -2.75243 D19 -2.94109 -0.00103 0.00000 -0.02631 -0.02453 -2.96562 D20 -0.00275 -0.00025 0.00000 -0.15242 -0.15202 -0.15477 D21 -1.04039 -0.00133 0.00000 -0.03347 -0.02919 -1.06958 D22 1.89795 -0.00056 0.00000 -0.15958 -0.15668 1.74128 D23 -1.19373 -0.00058 0.00000 0.01594 0.01810 -1.17563 D24 1.74461 0.00020 0.00000 -0.11017 -0.10939 1.63523 D25 0.62112 -0.00116 0.00000 -0.04784 -0.04563 0.57549 D26 -2.72373 -0.00038 0.00000 -0.17395 -0.17312 -2.89684 D27 -0.85773 -0.00109 0.00000 -0.07750 -0.07680 -0.93453 D28 1.29896 -0.00160 0.00000 -0.10389 -0.10352 1.19544 D29 1.29148 -0.00068 0.00000 -0.07216 -0.07111 1.22037 D30 -2.83501 -0.00119 0.00000 -0.09856 -0.09784 -2.93285 D31 -2.97241 -0.00068 0.00000 -0.07251 -0.07197 -3.04438 D32 -0.81572 -0.00119 0.00000 -0.09890 -0.09870 -0.91441 D33 -0.49424 0.00107 0.00000 0.19989 0.20173 -0.29251 D34 1.37268 0.00087 0.00000 0.18670 0.18419 1.55687 D35 -2.17941 0.00104 0.00000 0.10911 0.11148 -2.06793 D36 -2.17783 0.00107 0.00000 0.15191 0.15485 -2.02298 D37 -0.31092 0.00087 0.00000 0.13872 0.13731 -0.17360 D38 2.42018 0.00104 0.00000 0.06114 0.06461 2.48479 D39 1.38968 0.00082 0.00000 0.14412 0.14447 1.53415 D40 -3.02659 0.00062 0.00000 0.13093 0.12693 -2.89965 D41 -0.29549 0.00079 0.00000 0.05335 0.05423 -0.24127 Item Value Threshold Converged? Maximum Force 0.008829 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.483350 0.001800 NO RMS Displacement 0.118814 0.001200 NO Predicted change in Energy=-4.092020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940494 1.407708 0.608049 2 6 0 2.234049 1.068158 0.959066 3 6 0 1.444527 3.727936 0.979252 4 6 0 0.558667 2.754847 0.559258 5 1 0 0.166264 0.631187 0.507094 6 1 0 -0.515823 2.987203 0.489966 7 1 0 1.119450 4.769091 1.107419 8 1 0 2.521494 0.018298 1.101287 9 6 0 1.584899 3.035066 2.951284 10 1 0 2.111818 3.964691 3.209852 11 1 0 0.495060 3.046238 3.109264 12 6 0 2.232005 1.846324 2.919358 13 1 0 3.335243 1.811043 2.992456 14 1 0 1.726095 0.934549 3.271068 15 1 0 3.072447 1.749445 0.745982 16 1 0 2.528582 3.597597 0.839290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382676 0.000000 3 C 2.403185 2.774558 0.000000 4 C 1.401055 2.410741 1.381320 0.000000 5 H 1.101185 2.161240 3.383304 2.160239 0.000000 6 H 2.151653 3.385940 2.151990 1.101508 2.452824 7 H 3.402983 3.867977 1.098229 2.161513 4.288497 8 H 2.161783 1.097751 3.864734 3.411039 2.505156 9 C 2.924774 2.873857 2.094919 2.617912 3.710151 10 H 3.831389 3.670269 2.340279 3.301764 4.711934 11 H 3.023123 3.400035 2.429641 2.567389 3.565370 12 C 2.683754 2.109097 2.815067 3.032416 3.400421 13 H 3.403365 2.428822 3.361885 3.810589 4.196607 14 H 2.816508 2.370911 3.624184 3.468470 3.188205 15 H 2.163569 1.101121 2.572735 2.713814 3.123054 16 H 2.714979 2.549345 1.100796 2.160836 3.806638 6 7 8 9 10 6 H 0.000000 7 H 2.496096 0.000000 8 H 4.291085 4.953363 0.000000 9 C 3.236265 2.573582 3.660682 0.000000 10 H 3.906119 2.460097 4.493095 1.099411 0.000000 11 H 2.808220 2.713940 4.160148 1.101286 1.862144 12 C 3.841109 3.614343 2.594391 1.353837 2.141567 13 H 4.740941 4.148873 2.729953 2.136266 2.486408 14 H 4.119966 4.444447 2.485986 2.129406 3.055207 15 H 3.804375 3.614290 1.851124 2.954484 3.449750 16 H 3.124582 1.852011 3.588882 2.380651 2.434751 11 12 13 14 15 11 H 0.000000 12 C 2.119631 0.000000 13 H 3.099353 1.106219 0.000000 14 H 2.449665 1.100444 1.853435 0.000000 15 H 3.729570 2.332229 2.262631 2.975361 0.000000 16 H 3.097095 2.735252 2.911803 3.694503 1.928772 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 -1.172757 0.750397 -0.350527 2 6 0 -0.311894 1.436171 0.486385 3 6 0 -0.438739 -1.333346 0.595269 4 6 0 -1.281694 -0.643066 -0.253839 5 1 0 -1.666149 1.265792 -1.189301 6 1 0 -1.802113 -1.179985 -1.062667 7 1 0 -0.388102 -2.430133 0.570795 8 1 0 -0.138440 2.512272 0.356079 9 6 0 1.331023 -0.761243 -0.368746 10 1 0 1.867307 -1.506491 0.235993 11 1 0 0.989681 -1.107032 -1.357051 12 6 0 1.497740 0.565734 -0.158483 13 1 0 2.049511 0.923295 0.731136 14 1 0 1.517114 1.260154 -1.011937 15 1 0 -0.077825 1.051221 1.491119 16 1 0 -0.093067 -0.876981 1.535479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4292137 3.9627807 2.5654628 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 143.1375367143 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=883444. SCF Done: E(RAM1) = 0.116449710775 A.U. after 14 cycles Convg = 0.7679D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002380430 -0.001078060 -0.006282969 2 6 -0.002215920 -0.001356072 -0.001401243 3 6 -0.000963833 0.004057546 -0.003921017 4 6 -0.004277365 -0.004009258 0.009789692 5 1 0.000870726 0.000167019 -0.000789505 6 1 0.000545291 0.001126477 -0.005498772 7 1 -0.000936945 -0.000163184 0.000128968 8 1 -0.000870998 -0.000109999 0.001440622 9 6 -0.015411676 0.030912758 0.001932669 10 1 0.000502863 0.001585785 -0.000397380 11 1 -0.000500069 0.002421369 0.002940851 12 6 0.021576068 -0.032231882 0.007029274 13 1 -0.002515095 -0.000204787 0.000430706 14 1 -0.000512316 -0.002084085 -0.002176818 15 1 0.001772685 -0.002622194 -0.002376654 16 1 0.000556154 0.003588567 -0.000848426 ------------------------------------------------------------------- Cartesian Forces: Max 0.032231882 RMS 0.007995852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038881947 RMS 0.004422942 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08080 -0.00773 0.00816 0.00865 0.01141 Eigenvalues --- 0.01323 0.01517 0.01657 0.02298 0.02490 Eigenvalues --- 0.02614 0.02669 0.03002 0.03682 0.04012 Eigenvalues --- 0.04444 0.04784 0.05320 0.05499 0.05969 Eigenvalues --- 0.06870 0.07378 0.08449 0.10225 0.10460 Eigenvalues --- 0.10681 0.11471 0.12466 0.32645 0.34646 Eigenvalues --- 0.38544 0.38766 0.38871 0.40153 0.40269 Eigenvalues --- 0.40534 0.41334 0.41761 0.46672 0.51968 Eigenvalues --- 0.53320 0.71899 Eigenvectors required to have negative eigenvalues: R5 R10 D36 D40 D38 1 0.54959 0.53970 0.25407 -0.24223 0.23646 D34 R16 A32 D4 A28 1 -0.22300 -0.15492 0.11893 0.11267 0.10524 RFO step: Lambda0=2.830851673D-06 Lambda=-1.48400911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.09882775 RMS(Int)= 0.01012006 Iteration 2 RMS(Cart)= 0.00947664 RMS(Int)= 0.00238354 Iteration 3 RMS(Cart)= 0.00009128 RMS(Int)= 0.00238183 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00238183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61288 0.00193 0.00000 -0.02361 -0.02412 2.58876 R2 2.64761 0.00508 0.00000 -0.00330 -0.00337 2.64424 R3 2.08094 -0.00066 0.00000 0.00098 0.00098 2.08192 R4 2.07445 0.00006 0.00000 0.00500 0.00500 2.07945 R5 3.98562 0.00351 0.00000 -0.00979 -0.00887 3.97674 R6 4.58981 0.00177 0.00000 -0.02499 -0.02410 4.56571 R7 2.08082 0.00019 0.00000 0.00132 0.00132 2.08213 R8 2.61032 0.00518 0.00000 0.02236 0.02271 2.63303 R9 2.07535 0.00014 0.00000 0.00086 0.00086 2.07622 R10 3.95882 0.00304 0.00000 0.01756 0.01217 3.97099 R11 4.42249 0.00167 0.00000 0.07316 0.07541 4.49790 R12 2.08020 0.00023 0.00000 -0.00021 -0.00021 2.08000 R13 2.08155 0.00005 0.00000 0.00066 0.00066 2.08221 R14 2.07758 0.00076 0.00000 0.00584 0.00753 2.08511 R15 2.08113 0.00094 0.00000 -0.00607 -0.00607 2.07506 R16 2.55838 0.03888 0.00000 0.13745 0.13772 2.69610 R17 2.09045 -0.00356 0.00000 -0.02105 -0.02109 2.06937 R18 2.07954 0.00127 0.00000 -0.00223 -0.00223 2.07730 A1 2.09431 0.00411 0.00000 0.02026 0.01794 2.11225 A2 2.10351 -0.00225 0.00000 -0.01166 -0.01095 2.09256 A3 2.07513 -0.00189 0.00000 -0.01320 -0.01234 2.06279 A4 2.10915 0.00006 0.00000 -0.01940 -0.01836 2.09079 A5 1.71575 0.00212 0.00000 0.04882 0.04769 1.76343 A6 2.16710 0.00091 0.00000 0.05672 0.05436 2.22146 A7 2.10744 0.00001 0.00000 0.02353 0.02156 2.12900 A8 1.80565 -0.00136 0.00000 -0.04113 -0.04006 1.76559 A9 1.63618 -0.00050 0.00000 -0.05943 -0.05835 1.57783 A10 2.00141 -0.00063 0.00000 -0.01809 -0.01791 1.98350 A11 1.52310 0.00058 0.00000 0.03053 0.02913 1.55222 A12 1.18916 0.00081 0.00000 0.04430 0.04297 1.23212 A13 2.11006 0.00140 0.00000 -0.02582 -0.02719 2.08288 A14 1.66714 0.00021 0.00000 0.06303 0.06466 1.73180 A15 2.14591 0.00044 0.00000 0.07795 0.06786 2.21377 A16 2.10539 -0.00072 0.00000 0.02344 0.02610 2.13149 A17 1.79623 -0.00047 0.00000 -0.01382 -0.01361 1.78262 A18 1.44774 -0.00015 0.00000 0.06391 0.06802 1.51577 A19 2.00269 -0.00104 0.00000 -0.00445 -0.00520 1.99749 A20 1.58534 0.00108 0.00000 -0.03206 -0.03582 1.54951 A21 1.42262 0.00021 0.00000 -0.13056 -0.12703 1.29559 A22 2.08517 0.00257 0.00000 0.03531 0.02981 2.11498 A23 2.06106 -0.00085 0.00000 0.01112 0.00756 2.06862 A24 2.08991 -0.00087 0.00000 -0.00007 -0.00298 2.08693 A25 1.63621 0.00116 0.00000 -0.00169 0.00027 1.63648 A26 1.87574 -0.00101 0.00000 0.02478 0.01629 1.89203 A27 2.01748 -0.00056 0.00000 -0.01550 -0.01981 1.99767 A28 2.11638 0.00237 0.00000 -0.02970 -0.02699 2.08939 A29 2.07750 -0.00156 0.00000 0.02258 0.02394 2.10144 A30 1.92447 -0.00346 0.00000 0.00242 -0.00244 1.92203 A31 1.56260 0.00093 0.00000 -0.00951 -0.00624 1.55636 A32 2.09802 0.00177 0.00000 -0.01510 -0.01399 2.08403 A33 2.09467 -0.00053 0.00000 -0.01513 -0.01515 2.07952 A34 1.99429 -0.00012 0.00000 0.03803 0.03759 2.03188 D1 3.03217 -0.00061 0.00000 -0.06999 -0.07158 2.96059 D2 1.09194 -0.00043 0.00000 -0.04600 -0.04792 1.04402 D3 0.94088 -0.00084 0.00000 -0.01306 -0.01343 0.92745 D4 -0.50963 -0.00239 0.00000 -0.11502 -0.11681 -0.62644 D5 0.04546 -0.00030 0.00000 -0.03427 -0.03425 0.01121 D6 -1.89477 -0.00013 0.00000 -0.01028 -0.01059 -1.90536 D7 -2.04582 -0.00054 0.00000 0.02265 0.02390 -2.02193 D8 2.78685 -0.00208 0.00000 -0.07930 -0.07948 2.70737 D9 -0.10138 0.00113 0.00000 0.05512 0.05662 -0.04476 D10 -2.91766 -0.00157 0.00000 -0.10001 -0.09767 -3.01533 D11 2.88783 0.00078 0.00000 0.02006 0.01997 2.90780 D12 0.07156 -0.00192 0.00000 -0.13507 -0.13432 -0.06276 D13 -0.70523 0.00220 0.00000 -0.08878 -0.08910 -0.79433 D14 1.42443 0.00125 0.00000 -0.10882 -0.10872 1.31571 D15 -2.87975 0.00177 0.00000 -0.07279 -0.07312 -2.95287 D16 -0.75008 0.00082 0.00000 -0.09282 -0.09274 -0.84282 D17 1.40109 0.00236 0.00000 -0.05916 -0.05880 1.34230 D18 -2.75243 0.00141 0.00000 -0.07919 -0.07841 -2.83084 D19 -2.96562 -0.00162 0.00000 0.01022 0.01327 -2.95235 D20 -0.15477 0.00115 0.00000 0.17018 0.17122 0.01645 D21 -1.06958 -0.00161 0.00000 0.02760 0.03030 -1.03928 D22 1.74128 0.00115 0.00000 0.18756 0.18824 1.92952 D23 -1.17563 -0.00037 0.00000 0.13893 0.14341 -1.03222 D24 1.63523 0.00239 0.00000 0.29889 0.30135 1.93658 D25 0.57549 -0.00033 0.00000 0.03125 0.03262 0.60811 D26 -2.89684 0.00244 0.00000 0.19121 0.19057 -2.70627 D27 -0.93453 -0.00290 0.00000 -0.22244 -0.22008 -1.15461 D28 1.19544 -0.00438 0.00000 -0.19188 -0.18918 1.00625 D29 1.22037 -0.00146 0.00000 -0.23216 -0.23055 0.98982 D30 -2.93285 -0.00295 0.00000 -0.20159 -0.19966 -3.13250 D31 -3.04438 -0.00231 0.00000 -0.24688 -0.24601 2.99279 D32 -0.91441 -0.00380 0.00000 -0.21632 -0.21512 -1.12953 D33 -0.29251 0.00057 0.00000 0.15398 0.15632 -0.13619 D34 1.55687 -0.00062 0.00000 0.14329 0.14299 1.69986 D35 -2.06793 0.00197 0.00000 0.17184 0.17310 -1.89483 D36 -2.02298 0.00116 0.00000 0.11309 0.11636 -1.90662 D37 -0.17360 -0.00003 0.00000 0.10240 0.10303 -0.07057 D38 2.48479 0.00256 0.00000 0.13095 0.13314 2.61792 D39 1.53415 0.00061 0.00000 0.17877 0.17952 1.71368 D40 -2.89965 -0.00058 0.00000 0.16809 0.16620 -2.73346 D41 -0.24127 0.00201 0.00000 0.19664 0.19630 -0.04496 Item Value Threshold Converged? Maximum Force 0.038882 0.000450 NO RMS Force 0.004423 0.000300 NO Maximum Displacement 0.365815 0.001800 NO RMS Displacement 0.103963 0.001200 NO Predicted change in Energy=-1.386714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974100 1.387756 0.560732 2 6 0 2.240892 1.062053 0.967929 3 6 0 1.361239 3.748728 1.001241 4 6 0 0.539824 2.717885 0.549546 5 1 0 0.224729 0.594343 0.410114 6 1 0 -0.520496 2.923372 0.331389 7 1 0 0.935666 4.750836 1.148813 8 1 0 2.507990 0.007373 1.132822 9 6 0 1.659837 3.100123 2.977564 10 1 0 2.305242 3.973093 3.174674 11 1 0 0.607680 3.239819 3.259013 12 6 0 2.230131 1.792847 2.941334 13 1 0 3.314137 1.676108 3.043617 14 1 0 1.615180 0.931977 3.239855 15 1 0 3.106857 1.709126 0.754846 16 1 0 2.452263 3.733944 0.856456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369911 0.000000 3 C 2.432717 2.827211 0.000000 4 C 1.399272 2.410489 1.393338 0.000000 5 H 1.101703 2.143555 3.404590 2.151315 0.000000 6 H 2.155117 3.390422 2.161213 1.101860 2.446617 7 H 3.414326 3.917072 1.098686 2.156085 4.281068 8 H 2.141393 1.100400 3.915365 3.400112 2.465791 9 C 3.040314 2.920614 2.101356 2.701074 3.863970 10 H 3.910064 3.653494 2.380187 3.403461 4.836040 11 H 3.293193 3.557964 2.434004 2.760114 3.906587 12 C 2.721944 2.104401 2.888668 3.071397 3.444580 13 H 3.423979 2.416070 3.504405 3.873306 4.201190 14 H 2.792207 2.360101 3.606932 3.403471 3.170928 15 H 2.165551 1.101818 2.695898 2.765755 3.109381 16 H 2.788730 2.682556 1.100688 2.187234 3.875336 6 7 8 9 10 6 H 0.000000 7 H 2.475522 0.000000 8 H 4.279845 4.997289 0.000000 9 C 3.433268 2.567802 3.699667 0.000000 10 H 4.143788 2.566074 4.465109 1.103394 0.000000 11 H 3.153395 2.616045 4.310519 1.098072 1.851086 12 C 3.956747 3.693030 2.556529 1.426715 2.193983 13 H 4.859656 4.324506 2.661895 2.183779 2.512207 14 H 4.121400 4.406572 2.468114 2.184410 3.119106 15 H 3.848558 3.757829 1.843223 2.994864 3.409355 16 H 3.125703 1.849218 3.737220 2.351333 2.335153 11 12 13 14 15 11 H 0.000000 12 C 2.197042 0.000000 13 H 3.133129 1.095061 0.000000 14 H 2.518245 1.099262 1.865125 0.000000 15 H 3.854836 2.357199 2.298375 3.000721 0.000000 16 H 3.069027 2.857257 3.124290 3.772574 2.130424 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 -1.285505 0.639189 -0.298959 2 6 0 -0.457908 1.399902 0.484019 3 6 0 -0.296417 -1.422289 0.531778 4 6 0 -1.229712 -0.758475 -0.261759 5 1 0 -1.876777 1.115366 -1.097334 6 1 0 -1.825497 -1.328474 -0.992674 7 1 0 -0.156127 -2.504759 0.406529 8 1 0 -0.395107 2.486045 0.319005 9 6 0 1.468761 -0.648245 -0.305300 10 1 0 2.073086 -1.233797 0.408421 11 1 0 1.309447 -1.138031 -1.275089 12 6 0 1.431291 0.774080 -0.199926 13 1 0 1.950017 1.265606 0.629823 14 1 0 1.283518 1.374580 -1.108738 15 1 0 -0.169484 1.090048 1.501273 16 1 0 0.023867 -1.031567 1.509668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3507949 3.8631206 2.4445299 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.0113379510 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=883444. SCF Done: E(RAM1) = 0.113833234855 A.U. after 14 cycles Convg = 0.3311D-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 -0.020756898 0.015532417 -0.004498066 2 6 0.021872356 -0.003812387 0.014039333 3 6 -0.002392521 -0.007587553 0.008943695 4 6 0.005044637 -0.003469612 0.000979800 5 1 -0.000113697 -0.000272672 -0.001531813 6 1 0.000614734 0.000252536 0.000551439 7 1 -0.000246974 0.000260771 -0.000207381 8 1 0.000000927 -0.000326542 0.000135853 9 6 0.015587338 -0.026268462 -0.010214375 10 1 -0.000013932 -0.003763476 0.000002414 11 1 0.000467263 -0.002812826 0.000141258 12 6 -0.020510764 0.030363417 -0.007557246 13 1 0.001320366 0.000526863 0.001190940 14 1 0.000506595 0.001480773 0.002120988 15 1 -0.000752251 0.000852089 -0.001539547 16 1 -0.000627179 -0.000955335 -0.002557293 ------------------------------------------------------------------- Cartesian Forces: Max 0.030363417 RMS 0.009184297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036368860 RMS 0.004789704 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 16 17 20 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08153 0.00057 0.00681 0.00958 0.01224 Eigenvalues --- 0.01336 0.01560 0.01908 0.02261 0.02530 Eigenvalues --- 0.02688 0.02847 0.03057 0.03740 0.04072 Eigenvalues --- 0.04414 0.04820 0.05399 0.05607 0.06124 Eigenvalues --- 0.06841 0.07453 0.08707 0.10384 0.10615 Eigenvalues --- 0.10928 0.11576 0.12590 0.33364 0.34757 Eigenvalues --- 0.38711 0.38770 0.39112 0.40174 0.40289 Eigenvalues --- 0.40600 0.41345 0.41793 0.47643 0.53012 Eigenvalues --- 0.54803 0.72534 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D34 D36 1 0.54713 0.54284 -0.25539 -0.24566 0.23274 D38 R16 A32 D4 A28 1 0.22297 -0.15536 0.11746 0.11316 0.11119 RFO step: Lambda0=5.331279766D-04 Lambda=-4.81500699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03560625 RMS(Int)= 0.00104272 Iteration 2 RMS(Cart)= 0.00099972 RMS(Int)= 0.00036222 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00036222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58876 0.01827 0.00000 0.02334 0.02366 2.61242 R2 2.64424 -0.01171 0.00000 -0.00875 -0.00860 2.63564 R3 2.08192 0.00048 0.00000 0.00078 0.00078 2.08270 R4 2.07945 0.00033 0.00000 -0.00204 -0.00204 2.07741 R5 3.97674 -0.00455 0.00000 0.04404 0.04381 4.02056 R6 4.56571 -0.00265 0.00000 -0.04648 -0.04638 4.51933 R7 2.08213 0.00021 0.00000 -0.00207 -0.00207 2.08006 R8 2.63303 -0.00710 0.00000 -0.02233 -0.02249 2.61054 R9 2.07622 0.00031 0.00000 0.00095 0.00095 2.07717 R10 3.97099 -0.00523 0.00000 0.04220 0.04183 4.01281 R11 4.49790 -0.00202 0.00000 -0.00549 -0.00531 4.49259 R12 2.08000 -0.00027 0.00000 0.00040 0.00040 2.08039 R13 2.08221 -0.00065 0.00000 -0.00005 -0.00005 2.08217 R14 2.08511 -0.00201 0.00000 -0.00468 -0.00447 2.08064 R15 2.07506 -0.00077 0.00000 0.00303 0.00303 2.07809 R16 2.69610 -0.03637 0.00000 -0.09479 -0.09495 2.60115 R17 2.06937 0.00313 0.00000 0.00761 0.00779 2.07715 R18 2.07730 -0.00087 0.00000 0.00131 0.00131 2.07861 A1 2.11225 -0.00289 0.00000 0.00394 0.00364 2.11589 A2 2.09256 0.00152 0.00000 -0.00721 -0.00702 2.08554 A3 2.06279 0.00116 0.00000 0.00380 0.00388 2.06668 A4 2.09079 0.00036 0.00000 -0.00151 -0.00153 2.08926 A5 1.76343 -0.00338 0.00000 -0.01381 -0.01342 1.75001 A6 2.22146 -0.00232 0.00000 -0.00021 -0.00085 2.22060 A7 2.12900 -0.00032 0.00000 -0.01153 -0.01157 2.11743 A8 1.76559 0.00163 0.00000 0.00233 0.00252 1.76810 A9 1.57783 0.00111 0.00000 -0.01903 -0.01900 1.55884 A10 1.98350 0.00029 0.00000 0.01848 0.01848 2.00198 A11 1.55222 0.00120 0.00000 0.00007 -0.00079 1.55143 A12 1.23212 0.00060 0.00000 0.01612 0.01671 1.24883 A13 2.08288 -0.00174 0.00000 0.00860 0.00889 2.09176 A14 1.73180 0.00076 0.00000 0.00603 0.00583 1.73762 A15 2.21377 0.00049 0.00000 0.00520 0.00404 2.21780 A16 2.13149 0.00060 0.00000 -0.00996 -0.01007 2.12142 A17 1.78262 0.00058 0.00000 -0.01455 -0.01469 1.76793 A18 1.51577 0.00090 0.00000 0.00511 0.00555 1.52131 A19 1.99749 0.00064 0.00000 0.00305 0.00298 2.00047 A20 1.54951 0.00009 0.00000 0.00252 0.00268 1.55220 A21 1.29559 0.00029 0.00000 -0.01557 -0.01535 1.28024 A22 2.11498 -0.00175 0.00000 -0.00071 -0.00155 2.11343 A23 2.06862 0.00098 0.00000 0.00075 0.00112 2.06974 A24 2.08693 0.00061 0.00000 0.00254 0.00285 2.08978 A25 1.63648 -0.00301 0.00000 -0.03632 -0.03565 1.60083 A26 1.89203 0.00459 0.00000 0.02248 0.02129 1.91332 A27 1.99767 0.00179 0.00000 0.01174 0.01114 2.00881 A28 2.08939 -0.00352 0.00000 0.00795 0.00806 2.09746 A29 2.10144 0.00015 0.00000 -0.00363 -0.00364 2.09780 A30 1.92203 0.00186 0.00000 0.00205 0.00053 1.92255 A31 1.55636 0.00133 0.00000 0.02538 0.02564 1.58200 A32 2.08403 -0.00158 0.00000 0.01316 0.01301 2.09705 A33 2.07952 0.00001 0.00000 0.01553 0.01540 2.09492 A34 2.03188 0.00023 0.00000 -0.02064 -0.02059 2.01129 D1 2.96059 -0.00181 0.00000 -0.02271 -0.02286 2.93773 D2 1.04402 -0.00166 0.00000 -0.01556 -0.01627 1.02775 D3 0.92745 -0.00166 0.00000 0.01001 0.01016 0.93762 D4 -0.62644 -0.00085 0.00000 -0.00374 -0.00392 -0.63036 D5 0.01121 -0.00065 0.00000 -0.02631 -0.02636 -0.01515 D6 -1.90536 -0.00050 0.00000 -0.01916 -0.01977 -1.92513 D7 -2.02193 -0.00050 0.00000 0.00641 0.00666 -2.01526 D8 2.70737 0.00031 0.00000 -0.00733 -0.00742 2.69995 D9 -0.04476 0.00116 0.00000 0.03980 0.03948 -0.00528 D10 -3.01533 0.00217 0.00000 0.02226 0.02216 -2.99317 D11 2.90780 0.00007 0.00000 0.04215 0.04177 2.94958 D12 -0.06276 0.00107 0.00000 0.02461 0.02445 -0.03831 D13 -0.79433 -0.00131 0.00000 -0.05691 -0.05676 -0.85109 D14 1.31571 -0.00037 0.00000 -0.02904 -0.02884 1.28687 D15 -2.95287 -0.00106 0.00000 -0.05106 -0.05113 -3.00400 D16 -0.84282 -0.00011 0.00000 -0.02319 -0.02322 -0.86604 D17 1.34230 -0.00172 0.00000 -0.07010 -0.07003 1.27227 D18 -2.83084 -0.00077 0.00000 -0.04224 -0.04211 -2.87295 D19 -2.95235 0.00113 0.00000 0.00674 0.00691 -2.94544 D20 0.01645 0.00014 0.00000 0.02428 0.02426 0.04071 D21 -1.03928 0.00168 0.00000 -0.00366 -0.00369 -1.04297 D22 1.92952 0.00069 0.00000 0.01388 0.01366 1.94318 D23 -1.03222 0.00118 0.00000 0.02768 0.02806 -1.00416 D24 1.93658 0.00019 0.00000 0.04522 0.04541 1.98199 D25 0.60811 0.00241 0.00000 0.00114 0.00106 0.60917 D26 -2.70627 0.00142 0.00000 0.01868 0.01841 -2.68786 D27 -1.15461 0.00269 0.00000 -0.04533 -0.04530 -1.19991 D28 1.00625 0.00290 0.00000 -0.05867 -0.05907 0.94718 D29 0.98982 0.00128 0.00000 -0.03873 -0.03857 0.95125 D30 -3.13250 0.00150 0.00000 -0.05207 -0.05234 3.09834 D31 2.99279 0.00200 0.00000 -0.03613 -0.03602 2.95677 D32 -1.12953 0.00222 0.00000 -0.04947 -0.04979 -1.17932 D33 -0.13619 0.00305 0.00000 0.08132 0.08118 -0.05501 D34 1.69986 0.00338 0.00000 0.02682 0.02662 1.72648 D35 -1.89483 0.00021 0.00000 0.04107 0.04112 -1.85372 D36 -1.90662 -0.00072 0.00000 0.09046 0.09061 -1.81601 D37 -0.07057 -0.00039 0.00000 0.03596 0.03604 -0.03453 D38 2.61792 -0.00356 0.00000 0.05021 0.05054 2.66846 D39 1.71368 0.00255 0.00000 0.04924 0.04899 1.76267 D40 -2.73346 0.00289 0.00000 -0.00526 -0.00557 -2.73903 D41 -0.04496 -0.00029 0.00000 0.00900 0.00893 -0.03604 Item Value Threshold Converged? Maximum Force 0.036369 0.000450 NO RMS Force 0.004790 0.000300 NO Maximum Displacement 0.127410 0.001800 NO RMS Displacement 0.035804 0.001200 NO Predicted change in Energy=-2.321351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984725 1.394515 0.545477 2 6 0 2.261091 1.073093 0.968200 3 6 0 1.338489 3.742907 0.996466 4 6 0 0.529869 2.712934 0.556400 5 1 0 0.254406 0.589317 0.363948 6 1 0 -0.534704 2.905128 0.347145 7 1 0 0.908483 4.739065 1.172492 8 1 0 2.531437 0.020357 1.133007 9 6 0 1.695012 3.086630 2.984279 10 1 0 2.372664 3.942463 3.127798 11 1 0 0.647992 3.268159 3.267277 12 6 0 2.194599 1.804165 2.965132 13 1 0 3.275917 1.631389 3.060525 14 1 0 1.556464 0.960257 3.265968 15 1 0 3.113459 1.742042 0.774391 16 1 0 2.425367 3.736961 0.821440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382432 0.000000 3 C 2.417331 2.824872 0.000000 4 C 1.394720 2.419874 1.381437 0.000000 5 H 1.102116 2.150801 3.394178 2.150038 0.000000 6 H 2.151732 3.399784 2.152288 1.101835 2.446621 7 H 3.403672 3.912881 1.099191 2.151308 4.278080 8 H 2.150772 1.099318 3.911412 3.404221 2.469826 9 C 3.052134 2.905056 2.123490 2.718788 3.895902 10 H 3.884174 3.592994 2.377376 3.394073 4.834199 11 H 3.321465 3.564570 2.420486 2.769673 3.969940 12 C 2.736118 2.127587 2.892627 3.065808 3.465020 13 H 3.410446 2.391525 3.531639 3.870550 4.181742 14 H 2.813634 2.406028 3.597401 3.386374 3.202291 15 H 2.169029 1.100721 2.683897 2.768590 3.109891 16 H 2.763813 2.672961 1.100897 2.170666 3.850979 6 7 8 9 10 6 H 0.000000 7 H 2.475341 0.000000 8 H 4.282604 4.990165 0.000000 9 C 3.458186 2.575218 3.678157 0.000000 10 H 4.154622 2.569363 4.403103 1.101027 0.000000 11 H 3.171393 2.572848 4.318644 1.099678 1.857050 12 C 3.938917 3.671688 2.579169 1.376469 2.151857 13 H 4.848264 4.339017 2.620114 2.150069 2.482228 14 H 4.083507 4.368285 2.526560 2.149420 3.094968 15 H 3.852843 3.741999 1.852445 2.950172 3.305928 16 H 3.111097 1.851591 3.731149 2.373652 2.316095 11 12 13 14 15 11 H 0.000000 12 C 2.150944 0.000000 13 H 3.102861 1.099181 0.000000 14 H 2.480269 1.099954 1.857187 0.000000 15 H 3.823878 2.376449 2.294569 3.040292 0.000000 16 H 3.059568 2.895578 3.189102 3.800105 2.110779 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 -1.262010 0.695862 -0.290365 2 6 0 -0.385411 1.418850 0.497024 3 6 0 -0.382744 -1.405947 0.517582 4 6 0 -1.263089 -0.698804 -0.278226 5 1 0 -1.846684 1.213961 -1.067792 6 1 0 -1.876575 -1.232050 -1.022084 7 1 0 -0.270259 -2.490558 0.379065 8 1 0 -0.268873 2.499381 0.331582 9 6 0 1.455682 -0.693124 -0.270634 10 1 0 1.990971 -1.276036 0.494834 11 1 0 1.288400 -1.216581 -1.223157 12 6 0 1.473422 0.682648 -0.230555 13 1 0 1.994899 1.204579 0.584213 14 1 0 1.353978 1.261962 -1.157932 15 1 0 -0.103342 1.074525 1.503733 16 1 0 -0.077614 -1.036092 1.508580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3959537 3.8283203 2.4429472 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1291835593 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=883444. SCF Done: E(RAM1) = 0.111825877714 A.U. after 14 cycles Convg = 0.5015D-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 0.002350544 -0.004003555 0.002008769 2 6 -0.000991043 -0.001237167 -0.002260639 3 6 -0.001190427 0.001438144 -0.001000574 4 6 0.000091325 0.003903332 -0.001379455 5 1 -0.000001768 0.000027290 -0.000189040 6 1 -0.000249957 -0.000145598 0.001171646 7 1 0.000063909 0.000062854 -0.000207268 8 1 0.000234786 0.000203997 0.000045317 9 6 -0.001035287 0.005430785 0.000664334 10 1 -0.000100775 -0.000145146 -0.000097216 11 1 -0.000100628 0.000038681 -0.000278973 12 6 0.000793431 -0.004852781 0.000637620 13 1 0.000787805 -0.000180014 0.000461195 14 1 0.000005375 -0.000288761 -0.000847147 15 1 -0.000429475 0.000421899 0.000771154 16 1 -0.000227814 -0.000673960 0.000500277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430785 RMS 0.001551820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005713501 RMS 0.000820649 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 19 20 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08064 -0.00587 0.00676 0.00944 0.01246 Eigenvalues --- 0.01334 0.01479 0.01804 0.02446 0.02566 Eigenvalues --- 0.02780 0.02868 0.03022 0.03726 0.04074 Eigenvalues --- 0.04749 0.04835 0.05421 0.05638 0.06115 Eigenvalues --- 0.07100 0.07450 0.08767 0.10329 0.10646 Eigenvalues --- 0.10958 0.11609 0.12610 0.33648 0.34858 Eigenvalues --- 0.38710 0.38771 0.39183 0.40201 0.40299 Eigenvalues --- 0.40622 0.41339 0.41800 0.47548 0.53767 Eigenvalues --- 0.55135 0.73686 Eigenvectors required to have negative eigenvalues: R10 R5 D38 D40 D36 1 0.54301 0.52960 0.24543 -0.23991 0.23541 D34 R16 D4 D25 D8 1 -0.21759 -0.14334 0.13502 -0.12134 0.10990 RFO step: Lambda0=1.987880559D-06 Lambda=-5.95210167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07491926 RMS(Int)= 0.00401357 Iteration 2 RMS(Cart)= 0.00419157 RMS(Int)= 0.00154871 Iteration 3 RMS(Cart)= 0.00000639 RMS(Int)= 0.00154870 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 -0.00126 0.00000 -0.00371 -0.00436 2.60805 R2 2.63564 0.00452 0.00000 0.01468 0.01505 2.65069 R3 2.08270 0.00001 0.00000 0.00020 0.00020 2.08290 R4 2.07741 -0.00013 0.00000 -0.00234 -0.00234 2.07507 R5 4.02056 -0.00002 0.00000 -0.07122 -0.07279 3.94777 R6 4.51933 0.00035 0.00000 -0.01805 -0.01746 4.50187 R7 2.08006 -0.00021 0.00000 0.00018 0.00018 2.08024 R8 2.61054 -0.00035 0.00000 -0.00325 -0.00221 2.60833 R9 2.07717 0.00000 0.00000 -0.00165 -0.00165 2.07552 R10 4.01281 0.00017 0.00000 0.00205 0.00001 4.01282 R11 4.49259 0.00015 0.00000 0.06492 0.06666 4.55925 R12 2.08039 -0.00030 0.00000 -0.00187 -0.00187 2.07852 R13 2.08217 -0.00001 0.00000 0.00113 0.00113 2.08330 R14 2.08064 -0.00010 0.00000 -0.00329 -0.00258 2.07806 R15 2.07809 0.00003 0.00000 -0.00210 -0.00210 2.07599 R16 2.60115 0.00571 0.00000 0.03640 0.03596 2.63712 R17 2.07715 0.00073 0.00000 0.00678 0.00750 2.08465 R18 2.07861 -0.00001 0.00000 -0.00245 -0.00245 2.07616 A1 2.11589 0.00049 0.00000 0.00509 0.00173 2.11761 A2 2.08554 -0.00021 0.00000 0.00931 0.01075 2.09629 A3 2.06668 -0.00023 0.00000 -0.00754 -0.00650 2.06017 A4 2.08926 0.00034 0.00000 0.01850 0.01909 2.10835 A5 1.75001 -0.00049 0.00000 -0.03812 -0.03695 1.71306 A6 2.22060 -0.00034 0.00000 -0.02256 -0.02639 2.19422 A7 2.11743 -0.00015 0.00000 -0.00867 -0.00926 2.10818 A8 1.76810 0.00008 0.00000 0.00364 0.00370 1.77181 A9 1.55884 -0.00011 0.00000 -0.05564 -0.05431 1.50453 A10 2.00198 0.00005 0.00000 -0.00015 -0.00035 2.00163 A11 1.55143 -0.00020 0.00000 0.01115 0.00946 1.56089 A12 1.24883 -0.00016 0.00000 0.06026 0.06164 1.31047 A13 2.09176 0.00048 0.00000 0.00713 0.00703 2.09880 A14 1.73762 -0.00060 0.00000 0.00524 0.00587 1.74349 A15 2.21780 -0.00066 0.00000 -0.00863 -0.01427 2.20354 A16 2.12142 -0.00045 0.00000 -0.01400 -0.01373 2.10769 A17 1.76793 0.00016 0.00000 0.00212 0.00284 1.77077 A18 1.52131 0.00015 0.00000 0.06211 0.06306 1.58438 A19 2.00047 0.00014 0.00000 0.01348 0.01334 2.01382 A20 1.55220 0.00000 0.00000 -0.02588 -0.02794 1.52425 A21 1.28024 0.00010 0.00000 -0.07166 -0.07019 1.21006 A22 2.11343 0.00052 0.00000 0.01881 0.01726 2.13068 A23 2.06974 -0.00020 0.00000 -0.01054 -0.00979 2.05995 A24 2.08978 -0.00036 0.00000 -0.00738 -0.00675 2.08303 A25 1.60083 -0.00026 0.00000 -0.05238 -0.05098 1.54985 A26 1.91332 -0.00002 0.00000 0.02717 0.02246 1.93578 A27 2.00881 0.00000 0.00000 0.00780 0.00735 2.01616 A28 2.09746 0.00019 0.00000 -0.01885 -0.01849 2.07896 A29 2.09780 -0.00008 0.00000 0.00707 0.00788 2.10568 A30 1.92255 0.00008 0.00000 -0.00734 -0.01328 1.90927 A31 1.58200 -0.00054 0.00000 -0.00188 0.00164 1.58364 A32 2.09705 0.00006 0.00000 -0.01408 -0.01225 2.08480 A33 2.09492 0.00031 0.00000 0.00000 -0.00039 2.09453 A34 2.01129 -0.00021 0.00000 0.00957 0.00876 2.02005 D1 2.93773 0.00013 0.00000 0.05742 0.05667 2.99440 D2 1.02775 0.00023 0.00000 0.07121 0.06992 1.09767 D3 0.93762 0.00026 0.00000 0.14761 0.14576 1.08337 D4 -0.63036 0.00081 0.00000 0.08382 0.08346 -0.54690 D5 -0.01515 -0.00016 0.00000 0.01571 0.01544 0.00029 D6 -1.92513 -0.00006 0.00000 0.02951 0.02869 -1.89644 D7 -2.01526 -0.00003 0.00000 0.10591 0.10453 -1.91073 D8 2.69995 0.00052 0.00000 0.04212 0.04223 2.74218 D9 -0.00528 -0.00011 0.00000 -0.04955 -0.05053 -0.05581 D10 -2.99317 0.00018 0.00000 -0.05544 -0.05536 -3.04853 D11 2.94958 0.00017 0.00000 -0.00653 -0.00834 2.94124 D12 -0.03831 0.00047 0.00000 -0.01242 -0.01316 -0.05147 D13 -0.85109 0.00003 0.00000 -0.13907 -0.13776 -0.98885 D14 1.28687 0.00014 0.00000 -0.14171 -0.14069 1.14618 D15 -3.00400 -0.00019 0.00000 -0.14660 -0.14650 3.13268 D16 -0.86604 -0.00007 0.00000 -0.14924 -0.14944 -1.01547 D17 1.27227 -0.00021 0.00000 -0.14906 -0.14847 1.12380 D18 -2.87295 -0.00009 0.00000 -0.15170 -0.15141 -3.02436 D19 -2.94544 0.00001 0.00000 0.06256 0.06382 -2.88162 D20 0.04071 -0.00027 0.00000 0.06827 0.06848 0.10919 D21 -1.04297 -0.00002 0.00000 0.07129 0.07394 -0.96903 D22 1.94318 -0.00031 0.00000 0.07700 0.07860 2.02178 D23 -1.00416 0.00014 0.00000 0.15824 0.15696 -0.84720 D24 1.98199 -0.00014 0.00000 0.16395 0.16162 2.14361 D25 0.60917 -0.00050 0.00000 0.04064 0.04147 0.65065 D26 -2.68786 -0.00078 0.00000 0.04635 0.04613 -2.64173 D27 -1.19991 -0.00032 0.00000 -0.14267 -0.14257 -1.34249 D28 0.94718 -0.00054 0.00000 -0.15096 -0.15104 0.79614 D29 0.95125 0.00003 0.00000 -0.13250 -0.13196 0.81928 D30 3.09834 -0.00019 0.00000 -0.14078 -0.14043 2.95791 D31 2.95677 0.00018 0.00000 -0.12403 -0.12395 2.83282 D32 -1.17932 -0.00003 0.00000 -0.13232 -0.13241 -1.31174 D33 -0.05501 0.00007 0.00000 0.15418 0.15581 0.10080 D34 1.72648 0.00018 0.00000 0.17092 0.17065 1.89713 D35 -1.85372 0.00054 0.00000 0.16153 0.16290 -1.69082 D36 -1.81601 -0.00003 0.00000 0.10173 0.10397 -1.71204 D37 -0.03453 0.00007 0.00000 0.11847 0.11882 0.08429 D38 2.66846 0.00043 0.00000 0.10908 0.11107 2.77953 D39 1.76267 -0.00031 0.00000 0.11024 0.11062 1.87329 D40 -2.73903 -0.00021 0.00000 0.12698 0.12547 -2.61356 D41 -0.03604 0.00016 0.00000 0.11760 0.11772 0.08168 Item Value Threshold Converged? Maximum Force 0.005714 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.268806 0.001800 NO RMS Displacement 0.074673 0.001200 NO Predicted change in Energy=-2.290116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002935 1.380631 0.580700 2 6 0 2.292105 1.090725 0.979114 3 6 0 1.289079 3.762735 0.996425 4 6 0 0.524801 2.699156 0.560741 5 1 0 0.282512 0.565502 0.403349 6 1 0 -0.538724 2.860922 0.319680 7 1 0 0.819853 4.734749 1.199707 8 1 0 2.615649 0.051392 1.123616 9 6 0 1.752356 3.099158 2.959654 10 1 0 2.514910 3.883620 3.070939 11 1 0 0.736296 3.379510 3.269291 12 6 0 2.150208 1.761591 2.952438 13 1 0 3.207955 1.509335 3.138110 14 1 0 1.423391 0.970895 3.183920 15 1 0 3.109928 1.806952 0.805968 16 1 0 2.372018 3.792509 0.806292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380122 0.000000 3 C 2.434980 2.854120 0.000000 4 C 1.402683 2.425995 1.380270 0.000000 5 H 1.102224 2.155418 3.404001 2.153127 0.000000 6 H 2.153161 3.403240 2.147584 1.102435 2.439340 7 H 3.415669 3.936381 1.098320 2.153827 4.278497 8 H 2.159277 1.098077 3.943353 3.420399 2.495319 9 C 3.028926 2.871876 2.123494 2.724276 3.887744 10 H 3.840874 3.496518 2.412650 3.415346 4.807239 11 H 3.360824 3.592213 2.370306 2.800689 4.042052 12 C 2.662049 2.089068 2.927816 3.039933 3.378871 13 H 3.379205 2.382285 3.653316 3.906127 4.114360 14 H 2.668599 2.372803 3.549302 3.267326 3.032742 15 H 2.161462 1.100817 2.678965 2.745733 3.114094 16 H 2.782524 2.708486 1.099906 2.160539 3.865485 6 7 8 9 10 6 H 0.000000 7 H 2.476167 0.000000 8 H 4.299981 5.016423 0.000000 9 C 3.503607 2.577234 3.661309 0.000000 10 H 4.235566 2.664423 4.299789 1.099661 0.000000 11 H 3.254967 2.475244 4.383179 1.098568 1.859285 12 C 3.920497 3.698862 2.546763 1.395501 2.156400 13 H 4.879338 4.456875 2.556289 2.162903 2.474279 14 H 3.952969 4.297436 2.551826 2.165182 3.112579 15 H 3.828836 3.737842 1.851271 2.855023 3.129966 16 H 3.094683 1.857904 3.762447 2.345567 2.270978 11 12 13 14 15 11 H 0.000000 12 C 2.171913 0.000000 13 H 3.102235 1.103149 0.000000 14 H 2.506155 1.098656 1.864587 0.000000 15 H 3.764974 2.351692 2.353099 3.032830 0.000000 16 H 2.985384 2.963068 3.368836 3.809792 2.118242 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 -1.082116 0.921077 -0.278775 2 6 0 -0.099957 1.448277 0.534958 3 6 0 -0.648754 -1.352027 0.479066 4 6 0 -1.369670 -0.451814 -0.279248 5 1 0 -1.563174 1.551471 -1.044337 6 1 0 -2.101118 -0.827614 -1.013497 7 1 0 -0.726893 -2.429575 0.281352 8 1 0 0.213349 2.495646 0.431848 9 6 0 1.310852 -0.935040 -0.224708 10 1 0 1.755507 -1.514664 0.597224 11 1 0 1.080254 -1.505038 -1.135081 12 6 0 1.536247 0.440824 -0.284847 13 1 0 2.219103 0.910894 0.442944 14 1 0 1.408651 0.977499 -1.234976 15 1 0 0.124935 0.995275 1.512716 16 1 0 -0.290225 -1.081674 1.483137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471683 3.9022833 2.4533181 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2341003293 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=883444. SCF Done: E(RAM1) = 0.112625948967 A.U. after 15 cycles Convg = 0.2465D-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 -0.005750598 0.008912142 -0.006524061 2 6 0.003142941 0.002345297 0.005927028 3 6 0.005089250 -0.002434988 0.004388766 4 6 -0.002050969 -0.009616200 -0.001677045 5 1 0.000694493 0.000163146 -0.000024872 6 1 -0.000560485 -0.000558283 0.002252666 7 1 0.000192504 0.000442644 -0.001602057 8 1 -0.000691150 -0.000667876 -0.000379339 9 6 0.002243176 -0.008531524 -0.001919360 10 1 -0.000216695 0.000253215 0.001066562 11 1 -0.000051692 -0.001212566 0.000771042 12 6 -0.001670402 0.009465100 -0.002522975 13 1 -0.002065159 0.000341119 -0.000587825 14 1 -0.000097164 0.000327164 0.003044233 15 1 0.000935944 -0.000190269 -0.001642677 16 1 0.000856007 0.000961879 -0.000570085 ------------------------------------------------------------------- Cartesian Forces: Max 0.009616200 RMS 0.003444477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011115643 RMS 0.001822855 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 18 19 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07940 0.00183 0.00300 0.00981 0.01250 Eigenvalues --- 0.01414 0.01427 0.01738 0.02446 0.02575 Eigenvalues --- 0.02777 0.02866 0.03030 0.03749 0.04026 Eigenvalues --- 0.04808 0.04921 0.05391 0.05617 0.06111 Eigenvalues --- 0.07278 0.07465 0.08909 0.10367 0.10614 Eigenvalues --- 0.11043 0.11658 0.12630 0.33490 0.34812 Eigenvalues --- 0.38713 0.38770 0.39232 0.40208 0.40301 Eigenvalues --- 0.40612 0.41344 0.41802 0.47629 0.54213 Eigenvalues --- 0.55496 0.74094 Eigenvectors required to have negative eigenvalues: R10 R5 D40 D38 D34 1 0.54771 0.52683 -0.24981 0.23773 -0.22323 D36 R16 D4 D25 D26 1 0.22155 -0.14098 0.13669 -0.12406 -0.11533 RFO step: Lambda0=4.386123527D-05 Lambda=-1.77502566D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03533974 RMS(Int)= 0.00110752 Iteration 2 RMS(Cart)= 0.00116895 RMS(Int)= 0.00031469 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00031469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60805 0.00361 0.00000 0.00128 0.00139 2.60945 R2 2.65069 -0.01026 0.00000 -0.00714 -0.00721 2.64348 R3 2.08290 -0.00057 0.00000 -0.00067 -0.00067 2.08223 R4 2.07507 0.00038 0.00000 0.00106 0.00106 2.07612 R5 3.94777 0.00049 0.00000 0.04729 0.04731 3.99508 R6 4.50187 -0.00054 0.00000 -0.01392 -0.01388 4.48798 R7 2.08024 0.00083 0.00000 -0.00031 -0.00031 2.07993 R8 2.60833 0.00336 0.00000 -0.00048 -0.00066 2.60767 R9 2.07552 0.00001 0.00000 0.00057 0.00057 2.07609 R10 4.01282 -0.00070 0.00000 0.00083 0.00043 4.01326 R11 4.55925 -0.00009 0.00000 -0.01037 -0.01015 4.54910 R12 2.07852 0.00097 0.00000 0.00083 0.00083 2.07935 R13 2.08330 -0.00003 0.00000 -0.00081 -0.00081 2.08249 R14 2.07806 0.00003 0.00000 0.00011 0.00035 2.07841 R15 2.07599 -0.00004 0.00000 0.00235 0.00235 2.07835 R16 2.63712 -0.01112 0.00000 -0.02069 -0.02061 2.61651 R17 2.08465 -0.00199 0.00000 -0.00617 -0.00619 2.07846 R18 2.07616 0.00047 0.00000 0.00169 0.00169 2.07785 A1 2.11761 -0.00078 0.00000 -0.00208 -0.00327 2.11434 A2 2.09629 -0.00009 0.00000 -0.00812 -0.00796 2.08833 A3 2.06017 0.00075 0.00000 0.00405 0.00401 2.06418 A4 2.10835 -0.00125 0.00000 -0.00916 -0.00907 2.09928 A5 1.71306 0.00128 0.00000 0.00357 0.00388 1.71693 A6 2.19422 0.00085 0.00000 0.00369 0.00368 2.19790 A7 2.10818 0.00054 0.00000 0.00328 0.00309 2.11127 A8 1.77181 0.00003 0.00000 0.00797 0.00798 1.77979 A9 1.50453 0.00037 0.00000 0.01641 0.01651 1.52104 A10 2.00163 0.00018 0.00000 0.00092 0.00089 2.00252 A11 1.56089 0.00013 0.00000 0.00232 0.00206 1.56295 A12 1.31047 0.00032 0.00000 -0.00698 -0.00699 1.30348 A13 2.09880 -0.00109 0.00000 -0.00219 -0.00196 2.09684 A14 1.74349 0.00141 0.00000 -0.01535 -0.01568 1.72781 A15 2.20354 0.00149 0.00000 -0.00630 -0.00776 2.19577 A16 2.10769 0.00089 0.00000 0.00732 0.00729 2.11498 A17 1.77077 0.00006 0.00000 0.00613 0.00615 1.77692 A18 1.58438 0.00004 0.00000 -0.01938 -0.01915 1.56523 A19 2.01382 -0.00040 0.00000 -0.01071 -0.01092 2.00290 A20 1.52425 0.00019 0.00000 0.02590 0.02592 1.55018 A21 1.21006 0.00005 0.00000 0.04233 0.04271 1.25277 A22 2.13068 -0.00185 0.00000 -0.00994 -0.01130 2.11939 A23 2.05995 0.00073 0.00000 0.00200 0.00239 2.06234 A24 2.08303 0.00109 0.00000 0.00302 0.00329 2.08632 A25 1.54985 0.00087 0.00000 0.02022 0.02033 1.57018 A26 1.93578 -0.00002 0.00000 -0.01546 -0.01592 1.91987 A27 2.01616 0.00041 0.00000 -0.00544 -0.00550 2.01066 A28 2.07896 -0.00029 0.00000 0.01738 0.01762 2.09658 A29 2.10568 -0.00055 0.00000 -0.01160 -0.01165 2.09404 A30 1.90927 -0.00035 0.00000 0.00864 0.00810 1.91737 A31 1.58364 0.00177 0.00000 0.01395 0.01430 1.59793 A32 2.08480 -0.00011 0.00000 0.01066 0.01096 2.09576 A33 2.09453 -0.00044 0.00000 -0.00496 -0.00517 2.08936 A34 2.02005 -0.00004 0.00000 -0.00363 -0.00368 2.01637 D1 2.99440 -0.00034 0.00000 -0.04251 -0.04248 2.95192 D2 1.09767 -0.00081 0.00000 -0.05139 -0.05156 1.04611 D3 1.08337 -0.00045 0.00000 -0.06177 -0.06196 1.02141 D4 -0.54690 -0.00184 0.00000 -0.05691 -0.05695 -0.60385 D5 0.00029 0.00055 0.00000 0.00667 0.00657 0.00686 D6 -1.89644 0.00008 0.00000 -0.00221 -0.00251 -1.89895 D7 -1.91073 0.00044 0.00000 -0.01259 -0.01292 -1.92365 D8 2.74218 -0.00095 0.00000 -0.00773 -0.00790 2.73428 D9 -0.05581 0.00105 0.00000 0.08320 0.08281 0.02700 D10 -3.04853 0.00126 0.00000 0.12113 0.12094 -2.92759 D11 2.94124 0.00011 0.00000 0.03402 0.03345 2.97470 D12 -0.05147 0.00032 0.00000 0.07194 0.07158 0.02011 D13 -0.98885 -0.00083 0.00000 0.01945 0.01970 -0.96915 D14 1.14618 -0.00063 0.00000 0.02204 0.02230 1.16848 D15 3.13268 0.00005 0.00000 0.02553 0.02554 -3.12496 D16 -1.01547 0.00025 0.00000 0.02813 0.02815 -0.98733 D17 1.12380 -0.00017 0.00000 0.02341 0.02346 1.14726 D18 -3.02436 0.00003 0.00000 0.02600 0.02607 -2.99829 D19 -2.88162 -0.00119 0.00000 -0.08039 -0.08020 -2.96181 D20 0.10919 -0.00143 0.00000 -0.11890 -0.11893 -0.00974 D21 -0.96903 -0.00059 0.00000 -0.08421 -0.08406 -1.05309 D22 2.02178 -0.00083 0.00000 -0.12273 -0.12279 1.89898 D23 -0.84720 -0.00082 0.00000 -0.12035 -0.12033 -0.96753 D24 2.14361 -0.00106 0.00000 -0.15886 -0.15906 1.98455 D25 0.65065 0.00067 0.00000 -0.06140 -0.06148 0.58917 D26 -2.64173 0.00043 0.00000 -0.09992 -0.10021 -2.74194 D27 -1.34249 0.00107 0.00000 0.05945 0.05931 -1.28318 D28 0.79614 0.00085 0.00000 0.05228 0.05188 0.84803 D29 0.81928 0.00043 0.00000 0.05366 0.05365 0.87294 D30 2.95791 0.00020 0.00000 0.04649 0.04623 3.00414 D31 2.83282 0.00006 0.00000 0.04823 0.04834 2.88117 D32 -1.31174 -0.00016 0.00000 0.04107 0.04092 -1.27081 D33 0.10080 0.00024 0.00000 -0.02809 -0.02799 0.07281 D34 1.89713 -0.00005 0.00000 -0.05328 -0.05328 1.84385 D35 -1.69082 -0.00154 0.00000 -0.04896 -0.04883 -1.73965 D36 -1.71204 0.00005 0.00000 -0.01928 -0.01904 -1.73108 D37 0.08429 -0.00024 0.00000 -0.04448 -0.04433 0.03996 D38 2.77953 -0.00173 0.00000 -0.04015 -0.03988 2.73965 D39 1.87329 0.00105 0.00000 -0.01891 -0.01892 1.85437 D40 -2.61356 0.00076 0.00000 -0.04410 -0.04421 -2.65777 D41 0.08168 -0.00073 0.00000 -0.03978 -0.03977 0.04191 Item Value Threshold Converged? Maximum Force 0.011116 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.220250 0.001800 NO RMS Displacement 0.035473 0.001200 NO Predicted change in Energy=-1.022760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011409 1.385687 0.550237 2 6 0 2.295484 1.091535 0.964243 3 6 0 1.316878 3.749829 0.988196 4 6 0 0.525000 2.696981 0.577563 5 1 0 0.296004 0.567370 0.369483 6 1 0 -0.556627 2.853578 0.436232 7 1 0 0.872083 4.738936 1.163670 8 1 0 2.605994 0.047402 1.106967 9 6 0 1.730504 3.101840 2.967899 10 1 0 2.467446 3.908047 3.096784 11 1 0 0.702342 3.355286 3.264944 12 6 0 2.141608 1.779726 2.957271 13 1 0 3.201178 1.530631 3.115347 14 1 0 1.425240 0.984226 3.208296 15 1 0 3.121605 1.798410 0.793103 16 1 0 2.399126 3.759898 0.789712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380860 0.000000 3 C 2.423693 2.832802 0.000000 4 C 1.398868 2.421073 1.379920 0.000000 5 H 1.101871 2.150909 3.398975 2.151971 0.000000 6 H 2.150915 3.393837 2.148942 1.102004 2.440938 7 H 3.411742 3.920379 1.098620 2.152572 4.285389 8 H 2.154915 1.098636 3.922231 3.410436 2.479981 9 C 3.050797 2.893987 2.123723 2.707555 3.902959 10 H 3.868752 3.536954 2.407278 3.403859 4.828401 11 H 3.368156 3.599430 2.391004 2.772514 4.039961 12 C 2.688201 2.114106 2.904951 3.019567 3.401868 13 H 3.375779 2.374939 3.605579 3.868159 4.111895 14 H 2.719871 2.409276 3.548118 3.265688 3.083473 15 H 2.163851 1.100652 2.665171 2.756129 3.111098 16 H 2.760432 2.676072 1.100344 2.164982 3.846030 6 7 8 9 10 6 H 0.000000 7 H 2.474864 0.000000 8 H 4.280967 5.002015 0.000000 9 C 3.420810 2.583062 3.682274 0.000000 10 H 4.163588 2.640547 4.345475 1.099848 0.000000 11 H 3.136611 2.521636 4.384388 1.099813 1.857261 12 C 3.845681 3.685868 2.576863 1.384596 2.157635 13 H 4.800932 4.418930 2.566671 2.157156 2.488135 14 H 3.886723 4.310954 2.586001 2.152966 3.106020 15 H 3.843192 3.720801 1.852132 2.892028 3.191463 16 H 3.111726 1.852085 3.731765 2.371623 2.312833 11 12 13 14 15 11 H 0.000000 12 C 2.156048 0.000000 13 H 3.097730 1.099876 0.000000 14 H 2.479459 1.099552 1.860418 0.000000 15 H 3.792980 2.375787 2.338985 3.061650 0.000000 16 H 3.028128 2.947153 3.319864 3.808196 2.090316 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 -1.271162 0.665998 -0.278971 2 6 0 -0.423106 1.398046 0.528297 3 6 0 -0.348282 -1.433668 0.504596 4 6 0 -1.221878 -0.731833 -0.300660 5 1 0 -1.867303 1.179199 -1.050566 6 1 0 -1.766155 -1.259126 -1.100746 7 1 0 -0.204466 -2.512337 0.353744 8 1 0 -0.346643 2.487365 0.407720 9 6 0 1.483233 -0.644659 -0.225619 10 1 0 2.039709 -1.139972 0.583495 11 1 0 1.370039 -1.235703 -1.146186 12 6 0 1.416092 0.737313 -0.278068 13 1 0 1.950444 1.343867 0.467779 14 1 0 1.210069 1.236974 -1.235621 15 1 0 -0.115634 1.021267 1.515685 16 1 0 -0.079445 -1.068719 1.507240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3590908 3.8823046 2.4651973 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2721408485 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=883444. SCF Done: E(RAM1) = 0.111803862170 A.U. after 15 cycles Convg = 0.2367D-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 -0.001716858 0.000559322 0.000741962 2 6 0.000497881 0.000406923 -0.001064821 3 6 0.000949558 0.000290406 0.000020361 4 6 -0.001077180 -0.001393437 -0.000615985 5 1 0.000063756 -0.000024253 -0.000343043 6 1 0.000021577 0.000096370 -0.000839450 7 1 -0.000071931 0.000019582 0.000295744 8 1 -0.000264698 -0.000130091 0.000086015 9 6 0.000172272 -0.002173984 0.000647427 10 1 0.000126068 -0.000174193 -0.000091993 11 1 0.000024454 -0.000117062 -0.000158600 12 6 -0.000056257 0.002724799 0.000601347 13 1 0.000147122 -0.000017532 0.000048012 14 1 0.000340499 -0.000240118 0.000408617 15 1 0.000513464 -0.000066147 0.000338031 16 1 0.000330271 0.000239415 -0.000073623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724799 RMS 0.000719197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002189487 RMS 0.000401527 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 17 18 19 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08098 0.00159 0.00967 0.01187 0.01257 Eigenvalues --- 0.01459 0.01611 0.01771 0.02475 0.02614 Eigenvalues --- 0.02781 0.02958 0.03171 0.03829 0.04033 Eigenvalues --- 0.04812 0.04966 0.05423 0.05651 0.06108 Eigenvalues --- 0.07351 0.07524 0.09158 0.10462 0.10685 Eigenvalues --- 0.10950 0.11599 0.12588 0.33582 0.34759 Eigenvalues --- 0.38716 0.38771 0.39266 0.40232 0.40324 Eigenvalues --- 0.40613 0.41381 0.41811 0.47889 0.54864 Eigenvalues --- 0.55887 0.74290 Eigenvectors required to have negative eigenvalues: R10 R5 D38 D40 D36 1 0.53734 0.52729 0.25105 -0.24880 0.22848 D34 D25 R16 D26 D4 1 -0.21837 -0.14020 -0.13979 -0.12861 0.12406 RFO step: Lambda0=5.449815747D-06 Lambda=-2.91191501D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03275644 RMS(Int)= 0.00069810 Iteration 2 RMS(Cart)= 0.00073364 RMS(Int)= 0.00024351 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60945 0.00116 0.00000 0.00234 0.00229 2.61173 R2 2.64348 -0.00104 0.00000 -0.00281 -0.00275 2.64073 R3 2.08223 0.00003 0.00000 0.00005 0.00005 2.08229 R4 2.07612 0.00006 0.00000 0.00050 0.00050 2.07662 R5 3.99508 0.00061 0.00000 0.00917 0.00879 4.00387 R6 4.48798 0.00042 0.00000 0.02133 0.02151 4.50949 R7 2.07993 0.00029 0.00000 0.00013 0.00013 2.08007 R8 2.60767 0.00134 0.00000 0.00273 0.00285 2.61052 R9 2.07609 0.00009 0.00000 0.00044 0.00044 2.07653 R10 4.01326 0.00064 0.00000 -0.00079 -0.00101 4.01225 R11 4.54910 0.00003 0.00000 -0.03007 -0.02984 4.51926 R12 2.07935 0.00034 0.00000 0.00069 0.00069 2.08004 R13 2.08249 0.00010 0.00000 -0.00024 -0.00024 2.08224 R14 2.07841 -0.00021 0.00000 0.00022 0.00026 2.07867 R15 2.07835 -0.00009 0.00000 -0.00038 -0.00038 2.07797 R16 2.61651 -0.00219 0.00000 -0.00294 -0.00300 2.61350 R17 2.07846 -0.00017 0.00000 -0.00044 -0.00030 2.07817 R18 2.07785 0.00005 0.00000 0.00017 0.00017 2.07802 A1 2.11434 -0.00030 0.00000 0.00142 0.00100 2.11534 A2 2.08833 0.00020 0.00000 -0.00045 -0.00029 2.08804 A3 2.06418 0.00014 0.00000 0.00163 0.00176 2.06594 A4 2.09928 -0.00033 0.00000 -0.00460 -0.00455 2.09473 A5 1.71693 0.00056 0.00000 0.01625 0.01632 1.73325 A6 2.19790 0.00047 0.00000 0.01224 0.01134 2.20924 A7 2.11127 0.00032 0.00000 0.00364 0.00370 2.11497 A8 1.77979 -0.00016 0.00000 -0.00647 -0.00641 1.77338 A9 1.52104 -0.00008 0.00000 0.01892 0.01918 1.54022 A10 2.00252 -0.00001 0.00000 -0.00006 -0.00013 2.00239 A11 1.56295 -0.00035 0.00000 -0.00774 -0.00804 1.55491 A12 1.30348 -0.00033 0.00000 -0.03088 -0.03055 1.27293 A13 2.09684 -0.00034 0.00000 -0.00235 -0.00232 2.09452 A14 1.72781 0.00050 0.00000 0.00391 0.00394 1.73175 A15 2.19577 0.00046 0.00000 0.01123 0.01069 2.20647 A16 2.11498 0.00032 0.00000 0.00209 0.00210 2.11708 A17 1.77692 -0.00012 0.00000 -0.00245 -0.00228 1.77464 A18 1.56523 -0.00007 0.00000 -0.02143 -0.02128 1.54395 A19 2.00290 -0.00002 0.00000 -0.00024 -0.00025 2.00265 A20 1.55018 -0.00028 0.00000 -0.00011 -0.00040 1.54978 A21 1.25277 -0.00027 0.00000 0.01352 0.01369 1.26646 A22 2.11939 -0.00070 0.00000 -0.00303 -0.00325 2.11614 A23 2.06234 0.00025 0.00000 0.00330 0.00336 2.06570 A24 2.08632 0.00046 0.00000 0.00132 0.00140 2.08772 A25 1.57018 0.00003 0.00000 0.01305 0.01338 1.58355 A26 1.91987 0.00018 0.00000 0.00011 -0.00079 1.91908 A27 2.01066 0.00006 0.00000 0.00144 0.00141 2.01207 A28 2.09658 -0.00018 0.00000 -0.00187 -0.00179 2.09479 A29 2.09404 0.00013 0.00000 0.00180 0.00185 2.09588 A30 1.91737 -0.00023 0.00000 0.00235 0.00131 1.91868 A31 1.59793 0.00016 0.00000 -0.00992 -0.00943 1.58851 A32 2.09576 0.00010 0.00000 -0.00055 -0.00027 2.09549 A33 2.08936 0.00011 0.00000 0.00299 0.00303 2.09239 A34 2.01637 -0.00018 0.00000 -0.00258 -0.00276 2.01360 D1 2.95192 0.00011 0.00000 0.00001 -0.00021 2.95170 D2 1.04611 0.00005 0.00000 -0.00137 -0.00169 1.04442 D3 1.02141 0.00014 0.00000 -0.03526 -0.03553 0.98588 D4 -0.60385 0.00005 0.00000 -0.00290 -0.00298 -0.60683 D5 0.00686 -0.00013 0.00000 -0.01566 -0.01570 -0.00884 D6 -1.89895 -0.00019 0.00000 -0.01703 -0.01717 -1.91612 D7 -1.92365 -0.00010 0.00000 -0.05092 -0.05101 -1.97466 D8 2.73428 -0.00019 0.00000 -0.01856 -0.01847 2.71582 D9 0.02700 -0.00021 0.00000 -0.02553 -0.02556 0.00144 D10 -2.92759 -0.00028 0.00000 -0.03537 -0.03524 -2.96283 D11 2.97470 0.00003 0.00000 -0.01030 -0.01048 2.96421 D12 0.02011 -0.00004 0.00000 -0.02014 -0.02017 -0.00006 D13 -0.96915 -0.00012 0.00000 0.06208 0.06210 -0.90705 D14 1.16848 0.00002 0.00000 0.06155 0.06158 1.23006 D15 -3.12496 0.00009 0.00000 0.06334 0.06330 -3.06166 D16 -0.98733 0.00022 0.00000 0.06281 0.06277 -0.92456 D17 1.14726 0.00019 0.00000 0.06578 0.06578 1.21304 D18 -2.99829 0.00033 0.00000 0.06525 0.06525 -2.93304 D19 -2.96181 0.00021 0.00000 0.01088 0.01111 -2.95071 D20 -0.00974 0.00025 0.00000 0.02105 0.02111 0.01137 D21 -1.05309 0.00027 0.00000 0.00966 0.01012 -1.04298 D22 1.89898 0.00032 0.00000 0.01983 0.02011 1.91910 D23 -0.96753 0.00018 0.00000 -0.01431 -0.01436 -0.98189 D24 1.98455 0.00023 0.00000 -0.00414 -0.00436 1.98018 D25 0.58917 0.00031 0.00000 0.01237 0.01251 0.60168 D26 -2.74194 0.00036 0.00000 0.02254 0.02251 -2.71943 D27 -1.28318 0.00027 0.00000 0.04676 0.04670 -1.23648 D28 0.84803 0.00046 0.00000 0.05434 0.05433 0.90235 D29 0.87294 0.00004 0.00000 0.04482 0.04486 0.91779 D30 3.00414 0.00024 0.00000 0.05240 0.05249 3.05663 D31 2.88117 -0.00005 0.00000 0.04438 0.04434 2.92551 D32 -1.27081 0.00015 0.00000 0.05196 0.05197 -1.21884 D33 0.07281 -0.00021 0.00000 -0.07020 -0.07013 0.00268 D34 1.84385 -0.00034 0.00000 -0.05982 -0.05998 1.78387 D35 -1.73965 -0.00031 0.00000 -0.06082 -0.06068 -1.80032 D36 -1.73108 0.00007 0.00000 -0.04900 -0.04877 -1.77985 D37 0.03996 -0.00006 0.00000 -0.03862 -0.03862 0.00134 D38 2.73965 -0.00004 0.00000 -0.03961 -0.03932 2.70033 D39 1.85437 0.00002 0.00000 -0.05285 -0.05289 1.80148 D40 -2.65777 -0.00011 0.00000 -0.04247 -0.04274 -2.70051 D41 0.04191 -0.00009 0.00000 -0.04346 -0.04344 -0.00153 Item Value Threshold Converged? Maximum Force 0.002189 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.134812 0.001800 NO RMS Displacement 0.032781 0.001200 NO Predicted change in Energy=-1.540069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995428 1.390263 0.552025 2 6 0 2.277249 1.082059 0.966831 3 6 0 1.328649 3.748151 0.991476 4 6 0 0.527219 2.706840 0.565179 5 1 0 0.272499 0.579285 0.367990 6 1 0 -0.546570 2.882180 0.390921 7 1 0 0.892571 4.741703 1.165181 8 1 0 2.568501 0.033511 1.119491 9 6 0 1.710561 3.093656 2.974837 10 1 0 2.416613 3.925620 3.113751 11 1 0 0.670539 3.307609 3.260722 12 6 0 2.171561 1.789817 2.961082 13 1 0 3.243963 1.583274 3.090218 14 1 0 1.496579 0.967060 3.237996 15 1 0 3.116124 1.771205 0.785285 16 1 0 2.413784 3.747149 0.806961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382071 0.000000 3 C 2.421527 2.829929 0.000000 4 C 1.397415 2.421538 1.381430 0.000000 5 H 1.101899 2.151840 3.397927 2.151804 0.000000 6 H 2.151634 3.397950 2.151051 1.101876 2.444326 7 H 3.408620 3.917866 1.098855 2.152708 4.283192 8 H 2.153452 1.098902 3.918186 3.408928 2.476742 9 C 3.046799 2.898232 2.123191 2.712265 3.896888 10 H 3.874306 3.565744 2.391487 3.398596 4.830569 11 H 3.334488 3.577224 2.403469 2.765397 3.996260 12 C 2.710441 2.118757 2.902571 3.047153 3.434523 13 H 3.396408 2.386321 3.572092 3.875426 4.153085 14 H 2.764904 2.404342 3.579039 3.333234 3.144150 15 H 2.167228 1.100723 2.673181 2.761574 3.111432 16 H 2.762542 2.673370 1.100711 2.167909 3.848787 6 7 8 9 10 6 H 0.000000 7 H 2.475567 0.000000 8 H 4.283620 4.997790 0.000000 9 C 3.437439 2.580701 3.680063 0.000000 10 H 4.157285 2.604922 4.375918 1.099987 0.000000 11 H 3.146125 2.548964 4.348201 1.099615 1.858040 12 C 3.897078 3.684386 2.575584 1.383006 2.155229 13 H 4.831304 4.382977 2.596494 2.155432 2.484280 14 H 3.993492 4.348484 2.551195 2.153474 3.100802 15 H 3.847741 3.729928 1.852340 2.918668 3.248473 16 H 3.112066 1.852444 3.729976 2.370920 2.313685 11 12 13 14 15 11 H 0.000000 12 C 2.155584 0.000000 13 H 3.102404 1.099719 0.000000 14 H 2.482141 1.099641 1.858738 0.000000 15 H 3.803842 2.372053 2.316113 3.047190 0.000000 16 H 3.041882 2.920626 3.253431 3.805271 2.097166 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 -1.245923 0.713252 -0.286910 2 6 0 -0.366742 1.418253 0.513173 3 6 0 -0.402621 -1.411449 0.512014 4 6 0 -1.262662 -0.684063 -0.287727 5 1 0 -1.825644 1.244263 -1.059006 6 1 0 -1.855035 -1.199885 -1.060484 7 1 0 -0.304173 -2.496444 0.368569 8 1 0 -0.242430 2.500964 0.372213 9 6 0 1.449258 -0.707210 -0.251224 10 1 0 1.984141 -1.262695 0.533191 11 1 0 1.287917 -1.257499 -1.189469 12 6 0 1.464038 0.675716 -0.252344 13 1 0 2.011389 1.221434 0.529948 14 1 0 1.315561 1.224485 -1.193629 15 1 0 -0.080285 1.047709 1.509282 16 1 0 -0.103526 -1.049328 1.507492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3728815 3.8575607 2.4535157 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1880577906 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=883444. SCF Done: E(RAM1) = 0.111656784986 A.U. after 13 cycles Convg = 0.8098D-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 0.000531526 -0.000578673 0.000281609 2 6 -0.000546542 -0.000049456 -0.000795119 3 6 -0.000084064 -0.000013760 -0.000336878 4 6 -0.000106900 0.000449758 -0.000007462 5 1 0.000031053 0.000008853 -0.000008371 6 1 -0.000035701 0.000003465 -0.000025156 7 1 0.000013267 -0.000003151 0.000043798 8 1 -0.000052544 0.000006702 0.000031161 9 6 0.000356410 -0.000566146 0.000170649 10 1 0.000075984 0.000068792 0.000036382 11 1 0.000055162 -0.000092712 -0.000013112 12 6 -0.000628014 0.000907112 0.000200931 13 1 0.000263726 -0.000010830 0.000195626 14 1 0.000116263 -0.000147455 -0.000091978 15 1 0.000026148 0.000083765 0.000243875 16 1 -0.000015773 -0.000066262 0.000074045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907112 RMS 0.000287242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000667589 RMS 0.000114122 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 18 19 20 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08133 0.00141 0.00742 0.00974 0.01262 Eigenvalues --- 0.01390 0.01494 0.01760 0.02460 0.02634 Eigenvalues --- 0.02751 0.02985 0.03160 0.03808 0.04018 Eigenvalues --- 0.04854 0.04953 0.05403 0.05666 0.06143 Eigenvalues --- 0.07404 0.07532 0.09110 0.10435 0.10673 Eigenvalues --- 0.10975 0.11607 0.12609 0.33643 0.34789 Eigenvalues --- 0.38714 0.38773 0.39268 0.40241 0.40335 Eigenvalues --- 0.40621 0.41374 0.41821 0.47824 0.55174 Eigenvalues --- 0.55856 0.74402 Eigenvectors required to have negative eigenvalues: R10 R5 D40 D38 D36 1 0.53799 0.52872 -0.24681 0.24443 0.22158 D34 R16 D25 D26 D4 1 -0.21713 -0.14233 -0.13779 -0.13040 0.12955 RFO step: Lambda0=2.516987168D-06 Lambda=-6.86015486D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291942 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61173 -0.00052 0.00000 -0.00065 -0.00065 2.61108 R2 2.64073 0.00037 0.00000 0.00023 0.00024 2.64097 R3 2.08229 -0.00003 0.00000 -0.00010 -0.00010 2.08219 R4 2.07662 -0.00002 0.00000 -0.00008 -0.00008 2.07655 R5 4.00387 0.00018 0.00000 0.00012 0.00011 4.00398 R6 4.50949 0.00019 0.00000 0.00725 0.00725 4.51674 R7 2.08007 0.00003 0.00000 -0.00001 -0.00001 2.08005 R8 2.61052 -0.00007 0.00000 0.00028 0.00028 2.61080 R9 2.07653 0.00000 0.00000 0.00001 0.00001 2.07655 R10 4.01225 0.00013 0.00000 -0.00558 -0.00558 4.00667 R11 4.51926 0.00009 0.00000 -0.00029 -0.00029 4.51897 R12 2.08004 -0.00003 0.00000 0.00007 0.00007 2.08011 R13 2.08224 0.00004 0.00000 -0.00007 -0.00007 2.08218 R14 2.07867 0.00005 0.00000 0.00055 0.00055 2.07923 R15 2.07797 -0.00007 0.00000 0.00007 0.00007 2.07804 R16 2.61350 -0.00067 0.00000 -0.00072 -0.00072 2.61278 R17 2.07817 0.00017 0.00000 0.00098 0.00098 2.07915 R18 2.07802 0.00002 0.00000 0.00016 0.00016 2.07818 A1 2.11534 -0.00006 0.00000 -0.00031 -0.00031 2.11503 A2 2.08804 0.00001 0.00000 -0.00002 -0.00002 2.08803 A3 2.06594 0.00004 0.00000 0.00014 0.00014 2.06608 A4 2.09473 -0.00006 0.00000 -0.00038 -0.00038 2.09436 A5 1.73325 0.00004 0.00000 0.00052 0.00052 1.73377 A6 2.20924 0.00007 0.00000 -0.00029 -0.00029 2.20895 A7 2.11497 0.00007 0.00000 0.00083 0.00083 2.11580 A8 1.77338 0.00000 0.00000 0.00021 0.00021 1.77359 A9 1.54022 -0.00002 0.00000 0.00212 0.00212 1.54234 A10 2.00239 0.00003 0.00000 0.00036 0.00036 2.00275 A11 1.55491 -0.00015 0.00000 -0.00278 -0.00279 1.55212 A12 1.27293 -0.00014 0.00000 -0.00390 -0.00390 1.26904 A13 2.09452 0.00000 0.00000 0.00038 0.00038 2.09490 A14 1.73175 0.00002 0.00000 0.00091 0.00091 1.73266 A15 2.20647 0.00003 0.00000 0.00142 0.00141 2.20788 A16 2.11708 0.00000 0.00000 -0.00096 -0.00096 2.11612 A17 1.77464 -0.00001 0.00000 -0.00038 -0.00038 1.77426 A18 1.54395 -0.00003 0.00000 -0.00297 -0.00296 1.54099 A19 2.00265 0.00002 0.00000 0.00002 0.00002 2.00267 A20 1.54978 -0.00006 0.00000 0.00080 0.00080 1.55057 A21 1.26646 -0.00004 0.00000 0.00312 0.00312 1.26958 A22 2.11614 -0.00011 0.00000 -0.00071 -0.00071 2.11543 A23 2.06570 0.00005 0.00000 0.00060 0.00060 2.06630 A24 2.08772 0.00006 0.00000 0.00043 0.00043 2.08815 A25 1.58355 0.00001 0.00000 0.00141 0.00141 1.58496 A26 1.91908 0.00000 0.00000 -0.00137 -0.00138 1.91770 A27 2.01207 0.00000 0.00000 0.00012 0.00011 2.01219 A28 2.09479 0.00004 0.00000 0.00050 0.00050 2.09529 A29 2.09588 -0.00004 0.00000 -0.00155 -0.00155 2.09433 A30 1.91868 0.00007 0.00000 0.00148 0.00147 1.92016 A31 1.58851 -0.00012 0.00000 -0.00287 -0.00287 1.58564 A32 2.09549 -0.00003 0.00000 -0.00152 -0.00152 2.09396 A33 2.09239 0.00015 0.00000 0.00200 0.00200 2.09439 A34 2.01360 -0.00009 0.00000 -0.00157 -0.00157 2.01203 D1 2.95170 -0.00002 0.00000 -0.00177 -0.00177 2.94994 D2 1.04442 -0.00003 0.00000 -0.00223 -0.00223 1.04219 D3 0.98588 0.00001 0.00000 -0.00440 -0.00440 0.98148 D4 -0.60683 0.00011 0.00000 0.00058 0.00058 -0.60625 D5 -0.00884 -0.00004 0.00000 -0.00059 -0.00059 -0.00943 D6 -1.91612 -0.00005 0.00000 -0.00105 -0.00106 -1.91718 D7 -1.97466 -0.00001 0.00000 -0.00323 -0.00322 -1.97789 D8 2.71582 0.00009 0.00000 0.00176 0.00176 2.71757 D9 0.00144 -0.00002 0.00000 -0.00027 -0.00027 0.00117 D10 -2.96283 -0.00002 0.00000 -0.00239 -0.00239 -2.96522 D11 2.96421 0.00000 0.00000 -0.00145 -0.00145 2.96276 D12 -0.00006 0.00000 0.00000 -0.00356 -0.00356 -0.00362 D13 -0.90705 -0.00011 0.00000 0.00417 0.00418 -0.90287 D14 1.23006 0.00001 0.00000 0.00547 0.00547 1.23553 D15 -3.06166 -0.00006 0.00000 0.00433 0.00433 -3.05734 D16 -0.92456 0.00006 0.00000 0.00562 0.00562 -0.91894 D17 1.21304 -0.00006 0.00000 0.00455 0.00455 1.21759 D18 -2.93304 0.00006 0.00000 0.00584 0.00584 -2.92720 D19 -2.95071 0.00003 0.00000 -0.00180 -0.00180 -2.95251 D20 0.01137 0.00002 0.00000 0.00035 0.00035 0.01172 D21 -1.04298 0.00002 0.00000 -0.00152 -0.00152 -1.04449 D22 1.91910 0.00002 0.00000 0.00064 0.00064 1.91974 D23 -0.98189 0.00000 0.00000 -0.00470 -0.00470 -0.98659 D24 1.98018 0.00000 0.00000 -0.00254 -0.00254 1.97764 D25 0.60168 -0.00003 0.00000 -0.00020 -0.00020 0.60148 D26 -2.71943 -0.00004 0.00000 0.00195 0.00195 -2.71748 D27 -1.23648 0.00004 0.00000 0.00589 0.00589 -1.23060 D28 0.90235 0.00001 0.00000 0.00447 0.00447 0.90682 D29 0.91779 0.00004 0.00000 0.00649 0.00649 0.92428 D30 3.05663 0.00001 0.00000 0.00507 0.00507 3.06170 D31 2.92551 0.00005 0.00000 0.00665 0.00665 2.93216 D32 -1.21884 0.00002 0.00000 0.00524 0.00524 -1.21360 D33 0.00268 0.00000 0.00000 -0.00488 -0.00488 -0.00220 D34 1.78387 0.00000 0.00000 -0.00009 -0.00009 1.78379 D35 -1.80032 0.00003 0.00000 -0.00328 -0.00328 -1.80361 D36 -1.77985 0.00002 0.00000 -0.00722 -0.00722 -1.78707 D37 0.00134 0.00002 0.00000 -0.00242 -0.00242 -0.00108 D38 2.70033 0.00005 0.00000 -0.00562 -0.00562 2.69471 D39 1.80148 0.00000 0.00000 -0.00482 -0.00482 1.79666 D40 -2.70051 0.00000 0.00000 -0.00003 -0.00003 -2.70054 D41 -0.00153 0.00003 0.00000 -0.00322 -0.00322 -0.00475 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.011520 0.001800 NO RMS Displacement 0.002921 0.001200 NO Predicted change in Energy=-2.171347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994252 1.390059 0.551640 2 6 0 2.275668 1.081097 0.965985 3 6 0 1.330096 3.746994 0.992848 4 6 0 0.527047 2.707116 0.565622 5 1 0 0.270596 0.579609 0.368451 6 1 0 -0.546111 2.884210 0.389483 7 1 0 0.896163 4.741600 1.165927 8 1 0 2.565530 0.032347 1.119612 9 6 0 1.709117 3.094244 2.974178 10 1 0 2.412393 3.928192 3.117533 11 1 0 0.667837 3.303610 3.259016 12 6 0 2.173197 1.791914 2.959381 13 1 0 3.246708 1.589370 3.090035 14 1 0 1.502253 0.965914 3.236781 15 1 0 3.115325 1.769557 0.785498 16 1 0 2.415200 3.743550 0.807956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381726 0.000000 3 C 2.421280 2.828751 0.000000 4 C 1.397540 2.421137 1.381577 0.000000 5 H 1.101847 2.151477 3.397755 2.151960 0.000000 6 H 2.152093 3.397942 2.151418 1.101842 2.445126 7 H 3.408782 3.916924 1.098861 2.153076 4.283628 8 H 2.152879 1.098862 3.916754 3.408329 2.475977 9 C 3.046961 2.899410 2.120237 2.710775 3.896479 10 H 3.877764 3.571246 2.391336 3.399678 4.832987 11 H 3.331383 3.575287 2.402227 2.762245 3.991660 12 C 2.710832 2.118817 2.898346 3.045897 3.435476 13 H 3.399519 2.390156 3.567483 3.875380 4.157388 14 H 2.765492 2.401656 3.577608 3.334352 3.145399 15 H 2.167408 1.100716 2.672133 2.761620 3.111654 16 H 2.761107 2.670785 1.100749 2.167497 3.847469 6 7 8 9 10 6 H 0.000000 7 H 2.476473 0.000000 8 H 4.283518 4.996598 0.000000 9 C 3.436687 2.577682 3.680770 0.000000 10 H 4.157512 2.601798 4.380952 1.100280 0.000000 11 H 3.143849 2.549699 4.345049 1.099651 1.858386 12 C 3.897707 3.680753 2.575800 1.382626 2.155438 13 H 4.832708 4.377649 2.602093 2.154589 2.483330 14 H 3.997845 4.348745 2.546470 2.154424 3.101236 15 H 3.847778 3.728598 1.852513 2.919338 3.254567 16 H 3.111744 1.852491 3.727298 2.369107 2.316948 11 12 13 14 15 11 H 0.000000 12 C 2.154325 0.000000 13 H 3.101250 1.100236 0.000000 14 H 2.482251 1.099723 1.858320 0.000000 15 H 3.802869 2.369361 2.315301 3.042472 0.000000 16 H 3.042124 2.914803 3.246503 3.801042 2.094594 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 -1.255619 0.697496 -0.286874 2 6 0 -0.385308 1.414187 0.511925 3 6 0 -0.382645 -1.414563 0.512953 4 6 0 -1.253692 -0.700042 -0.286731 5 1 0 -1.842058 1.220297 -1.059425 6 1 0 -1.841410 -1.224828 -1.056953 7 1 0 -0.270292 -2.498550 0.372080 8 1 0 -0.274388 2.498046 0.368942 9 6 0 1.456855 -0.690059 -0.253035 10 1 0 2.002375 -1.241474 0.527328 11 1 0 1.299464 -1.238637 -1.192994 12 6 0 1.454972 0.692564 -0.250977 13 1 0 1.998541 1.241848 0.532183 14 1 0 1.300540 1.243612 -1.190066 15 1 0 -0.092217 1.048388 1.507849 16 1 0 -0.087935 -1.046202 1.507490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758459 3.8592950 2.4545978 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2044104162 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=883444. SCF Done: E(RAM1) = 0.111655633259 A.U. after 12 cycles Convg = 0.6354D-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 -0.000106858 -0.000084173 0.000257395 2 6 0.000022290 -0.000053914 -0.000245605 3 6 0.000076033 0.000098139 -0.000081772 4 6 -0.000107688 0.000068720 -0.000271389 5 1 0.000003880 -0.000002591 -0.000091101 6 1 -0.000025392 -0.000017950 0.000044584 7 1 -0.000017929 -0.000011925 0.000014454 8 1 0.000021214 -0.000024486 -0.000002210 9 6 -0.000090471 0.000112069 0.000002455 10 1 -0.000028841 -0.000082683 -0.000041648 11 1 0.000025447 0.000039330 0.000066090 12 6 0.000130128 -0.000075305 0.000313753 13 1 0.000007751 -0.000026184 0.000025343 14 1 0.000027032 0.000012044 -0.000067567 15 1 0.000046658 0.000027776 0.000059632 16 1 0.000016744 0.000021134 0.000017585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313753 RMS 0.000096359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155731 RMS 0.000043070 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 18 19 20 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08276 -0.00033 0.00728 0.00964 0.01254 Eigenvalues --- 0.01371 0.01583 0.01818 0.02451 0.02647 Eigenvalues --- 0.02748 0.02970 0.03159 0.03863 0.04009 Eigenvalues --- 0.04855 0.04933 0.05369 0.05672 0.06144 Eigenvalues --- 0.07406 0.07515 0.09107 0.10448 0.10679 Eigenvalues --- 0.10986 0.11589 0.12620 0.33627 0.34801 Eigenvalues --- 0.38719 0.38773 0.39288 0.40247 0.40333 Eigenvalues --- 0.40621 0.41357 0.41821 0.47819 0.55199 Eigenvalues --- 0.55825 0.74481 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D38 D34 1 0.53595 0.52783 -0.24800 0.23558 -0.21679 D36 R16 D25 D4 D26 1 0.20733 -0.14631 -0.14063 0.13273 -0.12742 RFO step: Lambda0=2.477921287D-07 Lambda=-3.33442781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08084655 RMS(Int)= 0.00469174 Iteration 2 RMS(Cart)= 0.00492336 RMS(Int)= 0.00187072 Iteration 3 RMS(Cart)= 0.00001082 RMS(Int)= 0.00187070 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00187070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 0.00012 0.00000 0.00230 0.00211 2.61320 R2 2.64097 0.00011 0.00000 -0.00132 -0.00114 2.63983 R3 2.08219 0.00001 0.00000 0.00124 0.00124 2.08343 R4 2.07655 0.00003 0.00000 0.00140 0.00140 2.07795 R5 4.00398 0.00013 0.00000 0.05128 0.04884 4.05282 R6 4.51674 0.00007 0.00000 0.11278 0.11420 4.63094 R7 2.08005 0.00004 0.00000 0.00106 0.00106 2.08111 R8 2.61080 0.00013 0.00000 0.01438 0.01477 2.62557 R9 2.07655 0.00000 0.00000 0.00052 0.00052 2.07707 R10 4.00667 0.00013 0.00000 -0.06225 -0.06438 3.94229 R11 4.51897 0.00001 0.00000 -0.10936 -0.10730 4.41167 R12 2.08011 0.00001 0.00000 0.00103 0.00103 2.08115 R13 2.08218 0.00001 0.00000 -0.00067 -0.00067 2.08151 R14 2.07923 -0.00009 0.00000 0.00352 0.00368 2.08291 R15 2.07804 0.00000 0.00000 0.00036 0.00036 2.07840 R16 2.61278 0.00016 0.00000 0.00752 0.00737 2.62015 R17 2.07915 -0.00002 0.00000 -0.00187 -0.00107 2.07808 R18 2.07818 -0.00004 0.00000 -0.00335 -0.00335 2.07482 A1 2.11503 0.00002 0.00000 0.00835 0.00676 2.12179 A2 2.08803 0.00000 0.00000 0.00038 0.00027 2.08830 A3 2.06608 -0.00001 0.00000 0.00139 0.00107 2.06715 A4 2.09436 0.00000 0.00000 -0.00540 -0.00607 2.08828 A5 1.73377 0.00003 0.00000 0.03261 0.03275 1.76652 A6 2.20895 0.00002 0.00000 0.00981 0.00368 2.21263 A7 2.11580 0.00001 0.00000 0.00589 0.00708 2.12288 A8 1.77359 -0.00001 0.00000 0.00628 0.00794 1.78153 A9 1.54234 -0.00001 0.00000 0.07198 0.07315 1.61549 A10 2.00275 -0.00001 0.00000 0.00025 0.00007 2.00282 A11 1.55212 -0.00004 0.00000 -0.04291 -0.04563 1.50649 A12 1.26904 -0.00003 0.00000 -0.09230 -0.09032 1.17871 A13 2.09490 -0.00002 0.00000 -0.00591 -0.00616 2.08874 A14 1.73266 0.00003 0.00000 -0.00574 -0.00564 1.72702 A15 2.20788 0.00000 0.00000 0.01477 0.01049 2.21837 A16 2.11612 0.00002 0.00000 0.00281 0.00334 2.11946 A17 1.77426 -0.00001 0.00000 -0.00207 -0.00055 1.77371 A18 1.54099 0.00001 0.00000 -0.05490 -0.05377 1.48722 A19 2.00267 0.00000 0.00000 -0.00156 -0.00169 2.00098 A20 1.55057 -0.00002 0.00000 0.02114 0.01888 1.56945 A21 1.26958 -0.00002 0.00000 0.05763 0.05865 1.32823 A22 2.11543 -0.00006 0.00000 -0.01077 -0.01176 2.10367 A23 2.06630 0.00001 0.00000 0.00140 0.00126 2.06756 A24 2.08815 0.00004 0.00000 0.00367 0.00387 2.09203 A25 1.58496 0.00001 0.00000 0.06502 0.06663 1.65160 A26 1.91770 0.00004 0.00000 0.01946 0.01188 1.92958 A27 2.01219 0.00000 0.00000 -0.01576 -0.01650 1.99569 A28 2.09529 -0.00003 0.00000 -0.02730 -0.02648 2.06881 A29 2.09433 0.00002 0.00000 0.01885 0.01799 2.11232 A30 1.92016 -0.00006 0.00000 -0.02030 -0.02750 1.89265 A31 1.58564 0.00001 0.00000 -0.03931 -0.03609 1.54955 A32 2.09396 0.00005 0.00000 0.00768 0.00898 2.10295 A33 2.09439 0.00001 0.00000 0.00502 0.00496 2.09935 A34 2.01203 -0.00003 0.00000 -0.00294 -0.00367 2.00836 D1 2.94994 0.00004 0.00000 0.01244 0.01025 2.96019 D2 1.04219 0.00003 0.00000 -0.01497 -0.01918 1.02301 D3 0.98148 0.00004 0.00000 -0.10329 -0.10374 0.87773 D4 -0.60625 0.00005 0.00000 0.01453 0.01326 -0.59299 D5 -0.00943 -0.00001 0.00000 -0.05267 -0.05323 -0.06266 D6 -1.91718 -0.00003 0.00000 -0.08008 -0.08266 -1.99984 D7 -1.97789 -0.00001 0.00000 -0.16840 -0.16723 -2.14512 D8 2.71757 0.00000 0.00000 -0.05058 -0.05022 2.66735 D9 0.00117 -0.00002 0.00000 -0.05085 -0.05084 -0.04967 D10 -2.96522 0.00001 0.00000 -0.01411 -0.01262 -2.97784 D11 2.96276 0.00004 0.00000 0.01335 0.01181 2.97457 D12 -0.00362 0.00007 0.00000 0.05010 0.05003 0.04640 D13 -0.90287 0.00001 0.00000 0.17630 0.17511 -0.72776 D14 1.23553 0.00001 0.00000 0.15936 0.15978 1.39531 D15 -3.05734 0.00000 0.00000 0.16844 0.16663 -2.89070 D16 -0.91894 0.00000 0.00000 0.15150 0.15130 -0.76764 D17 1.21759 0.00002 0.00000 0.17707 0.17583 1.39342 D18 -2.92720 0.00002 0.00000 0.16014 0.16049 -2.76670 D19 -2.95251 0.00003 0.00000 0.01324 0.01525 -2.93726 D20 0.01172 0.00000 0.00000 -0.02420 -0.02379 -0.01207 D21 -1.04449 0.00003 0.00000 0.00466 0.00857 -1.03593 D22 1.91974 -0.00001 0.00000 -0.03278 -0.03047 1.88927 D23 -0.98659 0.00003 0.00000 -0.06455 -0.06411 -1.05070 D24 1.97764 0.00000 0.00000 -0.10199 -0.10315 1.87449 D25 0.60148 0.00002 0.00000 0.02681 0.02822 0.62969 D26 -2.71748 -0.00001 0.00000 -0.01063 -0.01082 -2.72830 D27 -1.23060 -0.00001 0.00000 0.10944 0.10903 -1.12156 D28 0.90682 0.00003 0.00000 0.16326 0.16441 1.07124 D29 0.92428 -0.00002 0.00000 0.10037 0.10027 1.02455 D30 3.06170 0.00001 0.00000 0.15419 0.15565 -3.06584 D31 2.93216 -0.00003 0.00000 0.10323 0.10269 3.03485 D32 -1.21360 0.00001 0.00000 0.15705 0.15807 -1.05553 D33 -0.00220 -0.00001 0.00000 -0.20036 -0.19995 -0.20215 D34 1.78379 -0.00005 0.00000 -0.16365 -0.16524 1.61854 D35 -1.80361 0.00002 0.00000 -0.13954 -0.13895 -1.94255 D36 -1.78707 0.00002 0.00000 -0.16189 -0.15978 -1.94684 D37 -0.00108 -0.00002 0.00000 -0.12517 -0.12507 -0.12615 D38 2.69471 0.00005 0.00000 -0.10106 -0.09877 2.59594 D39 1.79666 0.00004 0.00000 -0.09573 -0.09577 1.70089 D40 -2.70054 0.00000 0.00000 -0.05902 -0.06106 -2.76160 D41 -0.00475 0.00006 0.00000 -0.03490 -0.03476 -0.03951 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.347681 0.001800 NO RMS Displacement 0.081026 0.001200 NO Predicted change in Energy=-1.183904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958417 1.400788 0.556134 2 6 0 2.229653 1.047998 0.970566 3 6 0 1.372663 3.742204 1.003355 4 6 0 0.537112 2.732602 0.541866 5 1 0 0.218643 0.613692 0.335382 6 1 0 -0.527460 2.944450 0.354568 7 1 0 0.967923 4.750740 1.168116 8 1 0 2.474190 -0.011609 1.133545 9 6 0 1.641142 3.072020 2.960616 10 1 0 2.263853 3.961565 3.149938 11 1 0 0.584203 3.190504 3.240784 12 6 0 2.247379 1.825084 2.969414 13 1 0 3.341026 1.736896 3.043158 14 1 0 1.686238 0.938894 3.293884 15 1 0 3.098737 1.698672 0.785828 16 1 0 2.461551 3.704881 0.842791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382844 0.000000 3 C 2.419470 2.827411 0.000000 4 C 1.396936 2.426184 1.389394 0.000000 5 H 1.102505 2.153193 3.400815 2.152635 0.000000 6 H 2.152057 3.402596 2.160510 1.101487 2.447340 7 H 3.405406 3.916796 1.099139 2.156541 4.286028 8 H 2.150776 1.099603 3.914259 3.410726 2.472965 9 C 3.006770 2.898846 2.086168 2.680380 3.867652 10 H 3.871636 3.638641 2.334557 3.360659 4.828340 11 H 3.248148 3.528701 2.435596 2.737891 3.900635 12 C 2.768641 2.144662 2.881990 3.105092 3.538555 13 H 3.460504 2.450586 3.472248 3.887136 4.282863 14 H 2.870252 2.388516 3.633648 3.480155 3.318482 15 H 2.173124 1.101277 2.683780 2.773167 3.110470 16 H 2.765941 2.670043 1.101295 2.177005 3.852733 6 7 8 9 10 6 H 0.000000 7 H 2.482079 0.000000 8 H 4.284273 4.994998 0.000000 9 C 3.392726 2.546444 3.679800 0.000000 10 H 4.079221 2.495967 4.460515 1.102226 0.000000 11 H 3.102672 2.622504 4.273878 1.099842 1.850409 12 C 3.973680 3.666217 2.606780 1.386524 2.144157 13 H 4.863320 4.269737 2.730439 2.163093 2.474036 14 H 4.190739 4.423238 2.488250 2.159474 3.080731 15 H 3.858401 3.741876 1.853652 2.956412 3.377385 16 H 3.122628 1.852184 3.727868 2.357704 2.329786 11 12 13 14 15 11 H 0.000000 12 C 2.168910 0.000000 13 H 3.122836 1.099672 0.000000 14 H 2.507399 1.097950 1.854183 0.000000 15 H 3.817755 2.347092 2.270618 2.977039 0.000000 16 H 3.088591 2.846408 3.080269 3.776196 2.105737 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 -1.241288 0.721913 -0.303448 2 6 0 -0.350387 1.443308 0.469949 3 6 0 -0.398993 -1.382768 0.541947 4 6 0 -1.291420 -0.673178 -0.252074 5 1 0 -1.852276 1.241752 -1.059740 6 1 0 -1.904583 -1.204231 -0.997250 7 1 0 -0.318495 -2.473147 0.429247 8 1 0 -0.215540 2.518683 0.284173 9 6 0 1.387281 -0.737869 -0.321432 10 1 0 1.930032 -1.390695 0.381521 11 1 0 1.183246 -1.196014 -1.300271 12 6 0 1.523670 0.635628 -0.189700 13 1 0 2.062373 1.063084 0.668413 14 1 0 1.465896 1.285027 -1.073124 15 1 0 -0.058521 1.109345 1.477964 16 1 0 -0.065316 -0.996008 1.517615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3926248 3.8353466 2.4443016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1003158750 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=883444. SCF Done: E(RAM1) = 0.112677046471 A.U. after 14 cycles Convg = 0.7258D-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 0.000625663 0.001513156 -0.004561253 2 6 0.001226074 0.000838772 0.003785281 3 6 -0.003614225 -0.003980342 0.001175195 4 6 0.004041198 -0.000392600 0.005437783 5 1 -0.000062084 0.000200669 0.001828095 6 1 0.000585106 0.000584199 -0.000893217 7 1 -0.000131122 0.000156680 -0.000540179 8 1 0.000163826 0.000706285 0.000244556 9 6 0.005392835 0.003238361 0.001905959 10 1 0.000032542 0.000813411 0.000378188 11 1 0.000141155 -0.002010723 -0.001128494 12 6 -0.005711293 -0.001370795 -0.005780053 13 1 -0.000537360 0.000823933 -0.000082051 14 1 -0.000826077 -0.000588107 0.000263914 15 1 -0.000819742 -0.000230779 -0.000933370 16 1 -0.000506495 -0.000302117 -0.001100353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005780053 RMS 0.002257526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004432743 RMS 0.000986031 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 20 27 28 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08308 0.00108 0.00778 0.00967 0.01312 Eigenvalues --- 0.01356 0.01581 0.01919 0.02449 0.02633 Eigenvalues --- 0.02729 0.03058 0.03169 0.03930 0.04004 Eigenvalues --- 0.04841 0.04941 0.05370 0.05681 0.06195 Eigenvalues --- 0.07328 0.07616 0.09018 0.10453 0.10670 Eigenvalues --- 0.10992 0.11634 0.12664 0.33430 0.34839 Eigenvalues --- 0.38722 0.38774 0.39298 0.40251 0.40329 Eigenvalues --- 0.40634 0.41352 0.41827 0.47853 0.55277 Eigenvalues --- 0.55901 0.74462 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D38 D36 1 0.53396 0.53035 -0.24460 0.23942 0.21835 D34 R16 D25 D4 D26 1 -0.20359 -0.14759 -0.13834 0.13459 -0.12439 RFO step: Lambda0=6.338021081D-05 Lambda=-1.64844757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03949056 RMS(Int)= 0.00131252 Iteration 2 RMS(Cart)= 0.00142677 RMS(Int)= 0.00059952 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00059951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61320 -0.00147 0.00000 -0.00214 -0.00237 2.61083 R2 2.63983 -0.00227 0.00000 0.00010 -0.00016 2.63966 R3 2.08343 -0.00047 0.00000 -0.00122 -0.00122 2.08221 R4 2.07795 -0.00061 0.00000 -0.00152 -0.00152 2.07643 R5 4.05282 -0.00224 0.00000 -0.02209 -0.02279 4.03004 R6 4.63094 -0.00165 0.00000 -0.06655 -0.06608 4.56486 R7 2.08111 -0.00063 0.00000 -0.00120 -0.00120 2.07991 R8 2.62557 -0.00443 0.00000 -0.01582 -0.01587 2.60970 R9 2.07707 0.00011 0.00000 0.00007 0.00007 2.07714 R10 3.94229 -0.00201 0.00000 0.04028 0.03987 3.98215 R11 4.41167 0.00063 0.00000 0.07451 0.07518 4.48685 R12 2.08115 -0.00033 0.00000 -0.00010 -0.00010 2.08105 R13 2.08151 -0.00030 0.00000 0.00050 0.00050 2.08201 R14 2.08291 0.00049 0.00000 -0.00563 -0.00573 2.07717 R15 2.07840 -0.00064 0.00000 -0.00028 -0.00028 2.07812 R16 2.62015 -0.00208 0.00000 -0.00619 -0.00593 2.61422 R17 2.07808 0.00041 0.00000 -0.00032 -0.00020 2.07788 R18 2.07482 0.00097 0.00000 0.00233 0.00233 2.07716 A1 2.12179 -0.00073 0.00000 -0.00536 -0.00564 2.11615 A2 2.08830 0.00020 0.00000 0.00047 0.00024 2.08854 A3 2.06715 0.00043 0.00000 0.00050 0.00012 2.06727 A4 2.08828 0.00030 0.00000 0.00594 0.00535 2.09363 A5 1.76652 -0.00113 0.00000 -0.02749 -0.02761 1.73891 A6 2.21263 -0.00095 0.00000 -0.00951 -0.01101 2.20162 A7 2.12288 -0.00018 0.00000 -0.00396 -0.00326 2.11961 A8 1.78153 0.00008 0.00000 -0.00757 -0.00693 1.77461 A9 1.61549 0.00025 0.00000 -0.03724 -0.03691 1.57858 A10 2.00282 -0.00004 0.00000 0.00048 0.00046 2.00328 A11 1.50649 0.00090 0.00000 0.03054 0.02977 1.53626 A12 1.17871 0.00048 0.00000 0.04790 0.04828 1.22699 A13 2.08874 0.00020 0.00000 0.00671 0.00641 2.09515 A14 1.72702 0.00006 0.00000 0.00172 0.00147 1.72849 A15 2.21837 0.00013 0.00000 -0.00785 -0.00864 2.20973 A16 2.11946 -0.00074 0.00000 -0.00858 -0.00816 2.11130 A17 1.77371 0.00007 0.00000 -0.00303 -0.00240 1.77131 A18 1.48722 -0.00004 0.00000 0.01658 0.01687 1.50409 A19 2.00098 0.00022 0.00000 0.00126 0.00124 2.00222 A20 1.56945 0.00063 0.00000 0.00180 0.00126 1.57071 A21 1.32823 0.00078 0.00000 -0.00778 -0.00766 1.32056 A22 2.10367 0.00167 0.00000 0.00983 0.00978 2.11345 A23 2.06756 -0.00018 0.00000 0.00108 0.00075 2.06831 A24 2.09203 -0.00136 0.00000 -0.00420 -0.00448 2.08755 A25 1.65160 0.00014 0.00000 -0.04141 -0.04261 1.60898 A26 1.92958 -0.00144 0.00000 -0.02478 -0.02688 1.90269 A27 1.99569 0.00044 0.00000 0.02190 0.02166 2.01735 A28 2.06881 0.00106 0.00000 0.03348 0.03377 2.10259 A29 2.11232 -0.00128 0.00000 -0.02982 -0.03116 2.08116 A30 1.89265 0.00168 0.00000 0.03907 0.03748 1.93013 A31 1.54955 -0.00053 0.00000 0.00267 0.00316 1.55271 A32 2.10295 -0.00165 0.00000 -0.01551 -0.01510 2.08784 A33 2.09935 0.00036 0.00000 0.00194 0.00197 2.10133 A34 2.00836 0.00083 0.00000 0.00697 0.00655 2.01492 D1 2.96019 -0.00094 0.00000 -0.02096 -0.02176 2.93842 D2 1.02301 -0.00039 0.00000 0.00464 0.00326 1.02627 D3 0.87773 -0.00070 0.00000 0.04353 0.04311 0.92085 D4 -0.59299 -0.00072 0.00000 -0.01379 -0.01431 -0.60729 D5 -0.06266 0.00005 0.00000 0.02267 0.02245 -0.04022 D6 -1.99984 0.00060 0.00000 0.04827 0.04747 -1.95237 D7 -2.14512 0.00029 0.00000 0.08717 0.08732 -2.05780 D8 2.66735 0.00027 0.00000 0.02984 0.02990 2.69725 D9 -0.04967 0.00024 0.00000 0.03461 0.03452 -0.01514 D10 -2.97784 -0.00031 0.00000 -0.00032 0.00008 -2.97776 D11 2.97457 -0.00075 0.00000 -0.00851 -0.00915 2.96543 D12 0.04640 -0.00130 0.00000 -0.04344 -0.04359 0.00281 D13 -0.72776 -0.00070 0.00000 -0.09068 -0.09145 -0.81921 D14 1.39531 -0.00021 0.00000 -0.08054 -0.08062 1.31468 D15 -2.89070 -0.00061 0.00000 -0.08352 -0.08438 -2.97508 D16 -0.76764 -0.00012 0.00000 -0.07338 -0.07355 -0.84119 D17 1.39342 -0.00076 0.00000 -0.09009 -0.09077 1.30265 D18 -2.76670 -0.00027 0.00000 -0.07995 -0.07994 -2.84664 D19 -2.93726 -0.00091 0.00000 -0.02496 -0.02421 -2.96147 D20 -0.01207 -0.00020 0.00000 0.01114 0.01127 -0.00079 D21 -1.03593 -0.00071 0.00000 -0.02505 -0.02380 -1.05972 D22 1.88927 0.00000 0.00000 0.01104 0.01168 1.90095 D23 -1.05070 -0.00066 0.00000 0.00007 0.00029 -1.05041 D24 1.87449 0.00005 0.00000 0.03617 0.03577 1.91026 D25 0.62969 -0.00007 0.00000 -0.02368 -0.02315 0.60654 D26 -2.72830 0.00064 0.00000 0.01241 0.01233 -2.71597 D27 -1.12156 0.00045 0.00000 -0.01850 -0.01857 -1.14014 D28 1.07124 -0.00145 0.00000 -0.08284 -0.08170 0.98954 D29 1.02455 0.00071 0.00000 -0.01170 -0.01197 1.01258 D30 -3.06584 -0.00120 0.00000 -0.07603 -0.07509 -3.14093 D31 3.03485 0.00108 0.00000 -0.01028 -0.01065 3.02421 D32 -1.05553 -0.00082 0.00000 -0.07462 -0.07377 -1.12930 D33 -0.20215 0.00128 0.00000 0.10429 0.10403 -0.09813 D34 1.61854 0.00173 0.00000 0.09131 0.09041 1.70896 D35 -1.94255 0.00068 0.00000 0.07476 0.07435 -1.86821 D36 -1.94684 0.00021 0.00000 0.07612 0.07679 -1.87005 D37 -0.12615 0.00067 0.00000 0.06314 0.06318 -0.06297 D38 2.59594 -0.00039 0.00000 0.04658 0.04712 2.64306 D39 1.70089 -0.00041 0.00000 0.01288 0.01335 1.71424 D40 -2.76160 0.00004 0.00000 -0.00010 -0.00026 -2.76187 D41 -0.03951 -0.00101 0.00000 -0.01666 -0.01633 -0.05584 Item Value Threshold Converged? Maximum Force 0.004433 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.185694 0.001800 NO RMS Displacement 0.039478 0.001200 NO Predicted change in Energy=-9.100045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977827 1.393502 0.556106 2 6 0 2.255904 1.060919 0.961935 3 6 0 1.357369 3.740768 0.999932 4 6 0 0.536135 2.718641 0.566364 5 1 0 0.241560 0.596323 0.365037 6 1 0 -0.532248 2.918184 0.385806 7 1 0 0.945062 4.746648 1.162387 8 1 0 2.521979 0.007991 1.128989 9 6 0 1.675250 3.092691 2.979707 10 1 0 2.324488 3.961740 3.157094 11 1 0 0.615650 3.230541 3.239653 12 6 0 2.204579 1.814796 2.956184 13 1 0 3.290483 1.674344 3.056826 14 1 0 1.587973 0.951976 3.245224 15 1 0 3.110435 1.728183 0.772324 16 1 0 2.442828 3.712134 0.816377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381590 0.000000 3 C 2.418821 2.826730 0.000000 4 C 1.396850 2.421183 1.380996 0.000000 5 H 1.101858 2.151678 3.396418 2.152101 0.000000 6 H 2.152669 3.399287 2.150452 1.101753 2.447499 7 H 3.407673 3.917026 1.099173 2.152969 4.284376 8 H 2.152264 1.098799 3.912365 3.407014 2.475897 9 C 3.040968 2.921757 2.107264 2.694758 3.888936 10 H 3.895444 3.638433 2.374341 3.384581 4.843574 11 H 3.272203 3.547632 2.413881 2.723020 3.916946 12 C 2.728147 2.132603 2.872987 3.051538 3.471623 13 H 3.417726 2.415618 3.498264 3.857381 4.207587 14 H 2.792594 2.381472 3.587739 3.376945 3.199186 15 H 2.169511 1.100643 2.678721 2.765945 3.110857 16 H 2.754999 2.661779 1.101242 2.164489 3.841557 6 7 8 9 10 6 H 0.000000 7 H 2.475641 0.000000 8 H 4.283672 4.994262 0.000000 9 C 3.410545 2.563474 3.695603 0.000000 10 H 4.114606 2.549069 4.447960 1.099192 0.000000 11 H 3.091872 2.592705 4.298118 1.099693 1.860536 12 C 3.913379 3.660580 2.589194 1.383387 2.159656 13 H 4.826464 4.304527 2.661557 2.150962 2.485032 14 H 4.066642 4.376194 2.498384 2.158883 3.099822 15 H 3.851576 3.735254 1.852714 2.965499 3.360599 16 H 3.109151 1.852902 3.718153 2.377580 2.356962 11 12 13 14 15 11 H 0.000000 12 C 2.146948 0.000000 13 H 3.099985 1.099565 0.000000 14 H 2.477358 1.099183 1.858991 0.000000 15 H 3.816902 2.365866 2.292219 3.005931 0.000000 16 H 3.072910 2.869744 3.144952 3.774724 2.093729 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 -1.310235 0.587919 -0.299614 2 6 0 -0.512072 1.391910 0.491162 3 6 0 -0.254181 -1.422725 0.532703 4 6 0 -1.189274 -0.803430 -0.273042 5 1 0 -1.946541 1.044720 -1.074558 6 1 0 -1.732063 -1.392940 -1.029162 7 1 0 -0.055148 -2.497699 0.418686 8 1 0 -0.485790 2.476983 0.320038 9 6 0 1.496391 -0.582617 -0.286003 10 1 0 2.101466 -1.138973 0.443774 11 1 0 1.336361 -1.084548 -1.251291 12 6 0 1.408733 0.796345 -0.218630 13 1 0 1.900083 1.332565 0.606043 14 1 0 1.233756 1.387639 -1.128552 15 1 0 -0.196227 1.075741 1.496993 16 1 0 0.007932 -1.007898 1.518578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3822672 3.8568605 2.4558134 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2227067355 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=883444. SCF Done: E(RAM1) = 0.111864860803 A.U. after 14 cycles Convg = 0.9592D-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 0.000818761 -0.000765957 -0.000932221 2 6 0.000024274 0.000406482 0.000458112 3 6 0.000814142 0.001888806 -0.000029849 4 6 -0.001442589 -0.000682739 -0.000482901 5 1 -0.000146785 -0.000011706 0.000587942 6 1 -0.000107194 -0.000161284 -0.000037517 7 1 -0.000050925 -0.000082194 0.000001209 8 1 0.000155566 0.000026090 -0.000166722 9 6 -0.000711339 -0.002210291 -0.001099471 10 1 0.000506755 0.000163735 -0.000120310 11 1 -0.000080593 0.001081260 0.000547314 12 6 0.000482133 0.000452967 0.000263522 13 1 0.000257440 -0.000587366 0.000200819 14 1 -0.000307891 0.000232555 0.000217088 15 1 -0.000220310 0.000052959 -0.000073835 16 1 0.000008556 0.000196681 0.000666819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210291 RMS 0.000646306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001777752 RMS 0.000310550 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 16 17 20 27 28 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08792 0.00028 0.00833 0.00974 0.01283 Eigenvalues --- 0.01537 0.01588 0.01987 0.02439 0.02552 Eigenvalues --- 0.02720 0.03118 0.03246 0.03984 0.04167 Eigenvalues --- 0.04791 0.04967 0.05358 0.05710 0.06364 Eigenvalues --- 0.07293 0.07529 0.09040 0.10471 0.10675 Eigenvalues --- 0.11044 0.11630 0.12671 0.33472 0.34811 Eigenvalues --- 0.38718 0.38775 0.39286 0.40257 0.40334 Eigenvalues --- 0.40636 0.41372 0.41840 0.47702 0.55489 Eigenvalues --- 0.56118 0.74946 Eigenvectors required to have negative eigenvalues: R5 R10 D38 D40 D36 1 0.54173 0.52207 0.24079 -0.23634 0.21842 D34 R16 D4 D25 D26 1 -0.19776 -0.15084 0.14472 -0.13032 -0.12219 RFO step: Lambda0=3.619124105D-09 Lambda=-9.36294091D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09481700 RMS(Int)= 0.00661937 Iteration 2 RMS(Cart)= 0.00691897 RMS(Int)= 0.00205963 Iteration 3 RMS(Cart)= 0.00001652 RMS(Int)= 0.00205958 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00205958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 0.00000 0.00000 0.00153 0.00182 2.61264 R2 2.63966 0.00075 0.00000 0.00252 0.00367 2.64334 R3 2.08221 0.00000 0.00000 0.00021 0.00021 2.08242 R4 2.07643 -0.00001 0.00000 -0.00020 -0.00020 2.07623 R5 4.03004 0.00013 0.00000 -0.04515 -0.04842 3.98162 R6 4.56486 0.00003 0.00000 -0.09517 -0.09313 4.47173 R7 2.07991 -0.00013 0.00000 -0.00030 -0.00030 2.07961 R8 2.60970 0.00178 0.00000 0.00766 0.00856 2.61827 R9 2.07714 -0.00006 0.00000 -0.00215 -0.00215 2.07498 R10 3.98215 0.00012 0.00000 0.03326 0.03029 4.01244 R11 4.48685 -0.00020 0.00000 0.04501 0.04712 4.53397 R12 2.08105 -0.00011 0.00000 -0.00222 -0.00222 2.07883 R13 2.08201 0.00008 0.00000 -0.00036 -0.00036 2.08165 R14 2.07717 0.00050 0.00000 0.00643 0.00704 2.08421 R15 2.07812 0.00034 0.00000 0.00160 0.00160 2.07972 R16 2.61422 -0.00020 0.00000 -0.00415 -0.00532 2.60890 R17 2.07788 0.00031 0.00000 0.00054 0.00143 2.07931 R18 2.07716 0.00005 0.00000 0.00285 0.00285 2.08001 A1 2.11615 0.00032 0.00000 0.00163 -0.00209 2.11407 A2 2.08854 -0.00022 0.00000 -0.00397 -0.00265 2.08588 A3 2.06727 -0.00014 0.00000 -0.00450 -0.00334 2.06393 A4 2.09363 -0.00011 0.00000 0.00332 0.00451 2.09814 A5 1.73891 0.00014 0.00000 -0.01238 -0.01081 1.72810 A6 2.20162 0.00027 0.00000 0.01693 0.01004 2.21166 A7 2.11961 0.00001 0.00000 -0.01272 -0.01359 2.10603 A8 1.77461 0.00007 0.00000 0.00057 0.00096 1.77556 A9 1.57858 -0.00017 0.00000 -0.07722 -0.07569 1.50289 A10 2.00328 0.00004 0.00000 0.00094 0.00059 2.00387 A11 1.53626 -0.00004 0.00000 0.03443 0.03163 1.56789 A12 1.22699 0.00010 0.00000 0.09170 0.09455 1.32154 A13 2.09515 0.00015 0.00000 0.00416 0.00472 2.09987 A14 1.72849 -0.00030 0.00000 -0.00421 -0.00262 1.72587 A15 2.20973 -0.00015 0.00000 -0.00937 -0.01568 2.19405 A16 2.11130 0.00010 0.00000 0.00912 0.00839 2.11969 A17 1.77131 0.00014 0.00000 0.00743 0.00748 1.77879 A18 1.50409 0.00013 0.00000 0.07130 0.07302 1.57711 A19 2.00222 -0.00010 0.00000 -0.00081 -0.00106 2.00115 A20 1.57071 -0.00020 0.00000 -0.03441 -0.03654 1.53417 A21 1.32056 -0.00040 0.00000 -0.09857 -0.09688 1.22368 A22 2.11345 -0.00049 0.00000 -0.00077 -0.00337 2.11008 A23 2.06831 0.00003 0.00000 -0.00552 -0.00439 2.06392 A24 2.08755 0.00045 0.00000 0.00549 0.00678 2.09433 A25 1.60898 -0.00021 0.00000 -0.04828 -0.04545 1.56353 A26 1.90269 0.00061 0.00000 0.05050 0.04279 1.94549 A27 2.01735 -0.00017 0.00000 -0.01662 -0.01768 1.99967 A28 2.10259 -0.00036 0.00000 -0.02555 -0.02387 2.07872 A29 2.08116 0.00045 0.00000 0.03548 0.03595 2.11712 A30 1.93013 -0.00024 0.00000 -0.03259 -0.03988 1.89025 A31 1.55271 0.00034 0.00000 0.07681 0.08049 1.63320 A32 2.08784 0.00049 0.00000 0.02723 0.02790 2.11574 A33 2.10133 -0.00025 0.00000 -0.02718 -0.02695 2.07438 A34 2.01492 -0.00025 0.00000 -0.00556 -0.00537 2.00955 D1 2.93842 0.00004 0.00000 0.02592 0.02482 2.96324 D2 1.02627 -0.00010 0.00000 0.03228 0.02922 1.05549 D3 0.92085 0.00015 0.00000 0.12795 0.12849 1.04934 D4 -0.60729 -0.00015 0.00000 0.00166 0.00123 -0.60606 D5 -0.04022 0.00030 0.00000 0.07563 0.07540 0.03518 D6 -1.95237 0.00017 0.00000 0.08198 0.07979 -1.87258 D7 -2.05780 0.00042 0.00000 0.17765 0.17907 -1.87873 D8 2.69725 0.00012 0.00000 0.05136 0.05181 2.74906 D9 -0.01514 0.00023 0.00000 0.04812 0.04815 0.03301 D10 -2.97776 0.00025 0.00000 0.05268 0.05352 -2.92424 D11 2.96543 -0.00004 0.00000 -0.00095 -0.00174 2.96368 D12 0.00281 -0.00002 0.00000 0.00361 0.00363 0.00644 D13 -0.81921 -0.00010 0.00000 -0.17044 -0.16767 -0.98688 D14 1.31468 -0.00027 0.00000 -0.17385 -0.17223 1.14245 D15 -2.97508 -0.00005 0.00000 -0.16974 -0.16897 3.13914 D16 -0.84119 -0.00023 0.00000 -0.17315 -0.17353 -1.01472 D17 1.30265 -0.00009 0.00000 -0.17803 -0.17661 1.12604 D18 -2.84664 -0.00027 0.00000 -0.18143 -0.18117 -3.02781 D19 -2.96147 0.00014 0.00000 0.00836 0.00947 -2.95200 D20 -0.00079 0.00008 0.00000 0.00264 0.00285 0.00206 D21 -1.05972 0.00016 0.00000 0.01609 0.01855 -1.04118 D22 1.90095 0.00010 0.00000 0.01036 0.01193 1.91288 D23 -1.05041 0.00035 0.00000 0.11288 0.11291 -0.93750 D24 1.91026 0.00029 0.00000 0.10716 0.10630 2.01656 D25 0.60654 -0.00024 0.00000 -0.02535 -0.02473 0.58181 D26 -2.71597 -0.00030 0.00000 -0.03108 -0.03135 -2.74732 D27 -1.14014 -0.00052 0.00000 -0.18518 -0.18566 -1.32579 D28 0.98954 0.00004 0.00000 -0.15415 -0.15565 0.83389 D29 1.01258 -0.00042 0.00000 -0.17979 -0.17908 0.83350 D30 -3.14093 0.00014 0.00000 -0.14876 -0.14907 2.99319 D31 3.02421 -0.00056 0.00000 -0.18764 -0.18763 2.83657 D32 -1.12930 0.00000 0.00000 -0.15661 -0.15763 -1.28693 D33 -0.09813 -0.00008 0.00000 0.18920 0.18912 0.09099 D34 1.70896 -0.00013 0.00000 0.14340 0.14103 1.84999 D35 -1.86821 -0.00022 0.00000 0.12778 0.12822 -1.73998 D36 -1.87005 0.00005 0.00000 0.15885 0.16101 -1.70904 D37 -0.06297 0.00000 0.00000 0.11304 0.11292 0.04996 D38 2.64306 -0.00009 0.00000 0.09742 0.10011 2.74317 D39 1.71424 0.00029 0.00000 0.17986 0.17962 1.89385 D40 -2.76187 0.00023 0.00000 0.13406 0.13153 -2.63033 D41 -0.05584 0.00015 0.00000 0.11844 0.11872 0.06288 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.344654 0.001800 NO RMS Displacement 0.094550 0.001200 NO Predicted change in Energy=-7.838216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014544 1.389207 0.545072 2 6 0 2.299479 1.107852 0.970781 3 6 0 1.307463 3.753195 0.983879 4 6 0 0.514698 2.695430 0.568734 5 1 0 0.306178 0.562616 0.373902 6 1 0 -0.567010 2.842582 0.421431 7 1 0 0.862567 4.739769 1.169395 8 1 0 2.621727 0.066128 1.105283 9 6 0 1.736289 3.088084 2.954187 10 1 0 2.495232 3.880700 3.064616 11 1 0 0.721546 3.379606 3.264830 12 6 0 2.138204 1.767358 2.965378 13 1 0 3.191189 1.492957 3.128582 14 1 0 1.405590 0.991474 3.235199 15 1 0 3.116304 1.825928 0.802776 16 1 0 2.391271 3.766495 0.795898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382551 0.000000 3 C 2.422146 2.825263 0.000000 4 C 1.398794 2.422290 1.385528 0.000000 5 H 1.101968 2.150999 3.399182 2.151822 0.000000 6 H 2.151487 3.395266 2.158521 1.101564 2.441918 7 H 3.411619 3.910881 1.098033 2.158964 4.288471 8 H 2.155786 1.098691 3.916183 3.411845 2.478545 9 C 3.034952 2.858741 2.123294 2.708662 3.883436 10 H 3.840322 3.480108 2.399274 3.399530 4.800164 11 H 3.382990 3.593522 2.384450 2.789232 4.057762 12 C 2.695087 2.106982 2.925751 3.039900 3.394624 13 H 3.379803 2.366338 3.640996 3.893888 4.095984 14 H 2.747343 2.437247 3.564432 3.287430 3.095101 15 H 2.162067 1.100483 2.649352 2.753028 3.110740 16 H 2.758585 2.665970 1.100070 2.172627 3.845846 6 7 8 9 10 6 H 0.000000 7 H 2.490473 0.000000 8 H 4.283035 4.994164 0.000000 9 C 3.432246 2.583977 3.651666 0.000000 10 H 4.176295 2.644893 4.290215 1.102918 0.000000 11 H 3.167600 2.502155 4.387878 1.100540 1.853953 12 C 3.866000 3.699734 2.566696 1.380572 2.145584 13 H 4.824336 4.450021 2.540445 2.166005 2.487924 14 H 3.903210 4.314179 2.621411 2.141052 3.092579 15 H 3.840028 3.701920 1.852839 2.850622 3.118291 16 H 3.121741 1.850323 3.720423 2.355304 2.273968 11 12 13 14 15 11 H 0.000000 12 C 2.167011 0.000000 13 H 3.110812 1.100322 0.000000 14 H 2.484346 1.100692 1.857745 0.000000 15 H 3.769681 2.374227 2.350712 3.088615 0.000000 16 H 3.005543 2.960952 3.354141 3.823938 2.071599 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 -1.154091 0.852280 -0.271388 2 6 0 -0.192226 1.430136 0.536291 3 6 0 -0.571114 -1.369338 0.497599 4 6 0 -1.330520 -0.534896 -0.306576 5 1 0 -1.652379 1.461250 -1.042880 6 1 0 -1.955135 -0.960960 -1.107681 7 1 0 -0.586554 -2.455842 0.339652 8 1 0 0.049478 2.496799 0.431740 9 6 0 1.358433 -0.849340 -0.219916 10 1 0 1.825224 -1.404556 0.610908 11 1 0 1.174679 -1.448474 -1.124605 12 6 0 1.520393 0.520050 -0.287147 13 1 0 2.142747 1.057376 0.444060 14 1 0 1.403637 1.021593 -1.259951 15 1 0 0.052198 0.995192 1.517180 16 1 0 -0.239144 -1.055732 1.498399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751859 3.8728589 2.4677800 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2849844113 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=883444. SCF Done: E(RAM1) = 0.112113407875 A.U. after 13 cycles Convg = 0.3315D-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 -0.002424621 0.000676007 0.002308403 2 6 -0.000297991 -0.000012914 -0.000529868 3 6 -0.002501397 -0.004530404 0.000082122 4 6 0.003949372 0.001587416 0.000968539 5 1 0.000239807 0.000043161 -0.001101190 6 1 0.000400360 0.000689432 -0.000684796 7 1 -0.000539464 0.000027850 -0.000088602 8 1 -0.000302837 -0.000113704 0.000154186 9 6 0.002643624 0.007359753 0.002773739 10 1 -0.000942164 -0.000247250 0.000117514 11 1 0.000335662 -0.002104668 -0.000464635 12 6 -0.002450267 -0.003561781 -0.001676499 13 1 -0.000126228 0.001417992 0.000067907 14 1 0.000933404 -0.001123255 -0.000654510 15 1 0.001011889 -0.000271342 0.000221936 16 1 0.000070852 0.000163707 -0.001494245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007359753 RMS 0.001852681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003991331 RMS 0.000838723 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 15 16 18 19 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08704 0.00190 0.00899 0.00966 0.01115 Eigenvalues --- 0.01589 0.01739 0.02009 0.02446 0.02544 Eigenvalues --- 0.02681 0.03052 0.03268 0.03974 0.04350 Eigenvalues --- 0.04767 0.04984 0.05370 0.05687 0.06633 Eigenvalues --- 0.07279 0.07613 0.09126 0.10484 0.10783 Eigenvalues --- 0.11078 0.11567 0.12773 0.33510 0.34883 Eigenvalues --- 0.38730 0.38776 0.39329 0.40264 0.40338 Eigenvalues --- 0.40634 0.41369 0.41847 0.47865 0.55502 Eigenvalues --- 0.56084 0.74972 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D38 D36 1 0.53748 0.52627 -0.24025 0.23988 0.20823 D34 R16 D4 D25 R8 1 -0.19822 -0.14866 0.14840 -0.12840 -0.12310 RFO step: Lambda0=2.384065207D-06 Lambda=-8.38480653D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03615479 RMS(Int)= 0.00097775 Iteration 2 RMS(Cart)= 0.00102201 RMS(Int)= 0.00028342 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00028342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61264 0.00009 0.00000 -0.00083 -0.00082 2.61183 R2 2.64334 -0.00136 0.00000 -0.00288 -0.00274 2.64060 R3 2.08242 -0.00002 0.00000 -0.00030 -0.00030 2.08212 R4 2.07623 0.00004 0.00000 0.00042 0.00042 2.07665 R5 3.98162 -0.00070 0.00000 0.01746 0.01680 3.99842 R6 4.47173 -0.00016 0.00000 0.03149 0.03189 4.50362 R7 2.07961 0.00054 0.00000 0.00073 0.00073 2.08034 R8 2.61827 -0.00399 0.00000 -0.00677 -0.00664 2.61163 R9 2.07498 0.00023 0.00000 0.00171 0.00171 2.07669 R10 4.01244 0.00005 0.00000 -0.00055 -0.00083 4.01161 R11 4.53397 0.00081 0.00000 -0.00523 -0.00494 4.52903 R12 2.07883 0.00033 0.00000 0.00119 0.00119 2.08002 R13 2.08165 -0.00021 0.00000 0.00071 0.00071 2.08237 R14 2.08421 -0.00119 0.00000 -0.00544 -0.00544 2.07877 R15 2.07972 -0.00100 0.00000 -0.00189 -0.00189 2.07783 R16 2.60890 0.00309 0.00000 0.00535 0.00521 2.61411 R17 2.07931 -0.00036 0.00000 -0.00063 -0.00049 2.07882 R18 2.08001 0.00001 0.00000 -0.00185 -0.00185 2.07816 A1 2.11407 -0.00092 0.00000 0.00130 0.00061 2.11467 A2 2.08588 0.00069 0.00000 0.00246 0.00257 2.08845 A3 2.06393 0.00035 0.00000 0.00212 0.00224 2.06616 A4 2.09814 0.00010 0.00000 -0.00439 -0.00423 2.09391 A5 1.72810 -0.00014 0.00000 0.00322 0.00347 1.73157 A6 2.21166 -0.00022 0.00000 -0.00102 -0.00222 2.20944 A7 2.10603 0.00023 0.00000 0.00981 0.00972 2.11575 A8 1.77556 -0.00020 0.00000 -0.00016 -0.00017 1.77539 A9 1.50289 0.00034 0.00000 0.03083 0.03112 1.53402 A10 2.00387 -0.00026 0.00000 -0.00131 -0.00138 2.00250 A11 1.56789 0.00017 0.00000 -0.01286 -0.01325 1.55464 A12 1.32154 -0.00043 0.00000 -0.04240 -0.04186 1.27969 A13 2.09987 -0.00056 0.00000 -0.00683 -0.00670 2.09317 A14 1.72587 0.00097 0.00000 0.01132 0.01159 1.73746 A15 2.19405 0.00064 0.00000 0.01586 0.01536 2.20941 A16 2.11969 -0.00012 0.00000 -0.00174 -0.00206 2.11764 A17 1.77879 -0.00024 0.00000 -0.00494 -0.00495 1.77385 A18 1.57711 -0.00013 0.00000 -0.02368 -0.02350 1.55361 A19 2.00115 0.00028 0.00000 0.00140 0.00136 2.00251 A20 1.53417 0.00032 0.00000 0.01304 0.01280 1.54697 A21 1.22368 0.00074 0.00000 0.03118 0.03124 1.25492 A22 2.11008 0.00158 0.00000 0.00733 0.00691 2.11699 A23 2.06392 -0.00013 0.00000 0.00111 0.00129 2.06521 A24 2.09433 -0.00141 0.00000 -0.00749 -0.00728 2.08705 A25 1.56353 0.00104 0.00000 0.01705 0.01715 1.58068 A26 1.94549 -0.00205 0.00000 -0.02488 -0.02571 1.91978 A27 1.99967 0.00028 0.00000 0.01216 0.01210 2.01178 A28 2.07872 0.00115 0.00000 0.01489 0.01508 2.09379 A29 2.11712 -0.00122 0.00000 -0.02132 -0.02138 2.09574 A30 1.89025 0.00074 0.00000 0.02877 0.02801 1.91827 A31 1.63320 -0.00097 0.00000 -0.03817 -0.03792 1.59529 A32 2.11574 -0.00147 0.00000 -0.02308 -0.02294 2.09280 A33 2.07438 0.00091 0.00000 0.02006 0.02025 2.09463 A34 2.00955 0.00051 0.00000 0.00211 0.00199 2.01154 D1 2.96324 0.00016 0.00000 -0.00919 -0.00934 2.95391 D2 1.05549 0.00046 0.00000 -0.00953 -0.00988 1.04561 D3 1.04934 -0.00028 0.00000 -0.05104 -0.05095 0.99839 D4 -0.60606 0.00030 0.00000 0.00161 0.00163 -0.60443 D5 0.03518 -0.00053 0.00000 -0.04156 -0.04161 -0.00643 D6 -1.87258 -0.00023 0.00000 -0.04190 -0.04215 -1.91473 D7 -1.87873 -0.00097 0.00000 -0.08341 -0.08322 -1.96194 D8 2.74906 -0.00039 0.00000 -0.03076 -0.03064 2.71841 D9 0.03301 -0.00075 0.00000 -0.02896 -0.02887 0.00414 D10 -2.92424 -0.00087 0.00000 -0.03392 -0.03381 -2.95805 D11 2.96368 -0.00002 0.00000 0.00306 0.00305 2.96673 D12 0.00644 -0.00014 0.00000 -0.00191 -0.00190 0.00454 D13 -0.98688 -0.00002 0.00000 0.05608 0.05657 -0.93031 D14 1.14245 0.00076 0.00000 0.06963 0.06969 1.21215 D15 3.13914 -0.00001 0.00000 0.05970 0.05993 -3.08412 D16 -1.01472 0.00077 0.00000 0.07325 0.07306 -0.94166 D17 1.12604 0.00023 0.00000 0.06399 0.06434 1.19038 D18 -3.02781 0.00101 0.00000 0.07754 0.07746 -2.95035 D19 -2.95200 -0.00037 0.00000 0.00442 0.00451 -2.94749 D20 0.00206 -0.00011 0.00000 0.01040 0.01043 0.01249 D21 -1.04118 -0.00022 0.00000 0.00351 0.00376 -1.03742 D22 1.91288 0.00005 0.00000 0.00949 0.00968 1.92257 D23 -0.93750 -0.00055 0.00000 -0.02463 -0.02472 -0.96222 D24 2.01656 -0.00029 0.00000 -0.01865 -0.01879 1.99777 D25 0.58181 0.00074 0.00000 0.02569 0.02577 0.60758 D26 -2.74732 0.00100 0.00000 0.03167 0.03169 -2.71563 D27 -1.32579 0.00082 0.00000 0.06437 0.06426 -1.26153 D28 0.83389 -0.00055 0.00000 0.04250 0.04217 0.87606 D29 0.83350 0.00049 0.00000 0.05947 0.05956 0.89307 D30 2.99319 -0.00088 0.00000 0.03760 0.03747 3.03066 D31 2.83657 0.00084 0.00000 0.06343 0.06340 2.89998 D32 -1.28693 -0.00054 0.00000 0.04156 0.04131 -1.24561 D33 0.09099 0.00031 0.00000 -0.05969 -0.05973 0.03126 D34 1.84999 0.00057 0.00000 -0.03951 -0.04005 1.80994 D35 -1.73998 0.00058 0.00000 -0.04103 -0.04118 -1.78117 D36 -1.70904 0.00015 0.00000 -0.04963 -0.04923 -1.75827 D37 0.04996 0.00041 0.00000 -0.02945 -0.02955 0.02041 D38 2.74317 0.00042 0.00000 -0.03096 -0.03069 2.71249 D39 1.89385 -0.00048 0.00000 -0.06719 -0.06702 1.82683 D40 -2.63033 -0.00022 0.00000 -0.04701 -0.04734 -2.67767 D41 0.06288 -0.00021 0.00000 -0.04852 -0.04847 0.01440 Item Value Threshold Converged? Maximum Force 0.003991 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.136664 0.001800 NO RMS Displacement 0.036152 0.001200 NO Predicted change in Energy=-4.575640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999503 1.387883 0.549355 2 6 0 2.281557 1.085389 0.967788 3 6 0 1.321245 3.747792 0.992146 4 6 0 0.525357 2.702244 0.563946 5 1 0 0.281032 0.573970 0.361390 6 1 0 -0.549580 2.872292 0.391124 7 1 0 0.877835 4.737613 1.169079 8 1 0 2.577477 0.037647 1.117060 9 6 0 1.721194 3.097593 2.973004 10 1 0 2.442073 3.918161 3.103712 11 1 0 0.687906 3.329010 3.269237 12 6 0 2.161685 1.786332 2.960580 13 1 0 3.230153 1.565276 3.100762 14 1 0 1.474416 0.972551 3.234070 15 1 0 3.117716 1.779729 0.792743 16 1 0 2.405704 3.755900 0.803949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382119 0.000000 3 C 2.422551 2.830403 0.000000 4 C 1.397345 2.421064 1.382014 0.000000 5 H 1.101810 2.152061 3.398976 2.151807 0.000000 6 H 2.151317 3.397191 2.151212 1.101940 2.443990 7 H 3.408746 3.917869 1.098937 2.152476 4.283043 8 H 2.153005 1.098915 3.919043 3.408403 2.476355 9 C 3.052543 2.895491 2.122855 2.718435 3.906823 10 H 3.874023 3.551413 2.396662 3.406268 4.834670 11 H 3.356013 3.587510 2.400341 2.781701 4.026334 12 C 2.706185 2.115871 2.903170 3.043078 3.429645 13 H 3.393663 2.383213 3.585187 3.878667 4.145378 14 H 2.757850 2.408369 3.570944 3.319957 3.136131 15 H 2.167858 1.100867 2.672142 2.761106 3.112345 16 H 2.765813 2.678411 1.100698 2.168755 3.851593 6 7 8 9 10 6 H 0.000000 7 H 2.474298 0.000000 8 H 4.282602 4.998117 0.000000 9 C 3.445762 2.579741 3.679813 0.000000 10 H 4.171566 2.619379 4.361595 1.100037 0.000000 11 H 3.165991 2.535922 4.362960 1.099541 1.857847 12 C 3.890035 3.683451 2.574752 1.383327 2.154948 13 H 4.830819 4.396422 2.587414 2.154363 2.481360 14 H 3.973401 4.335411 2.563692 2.155194 3.103220 15 H 3.847603 3.729313 1.852536 2.905267 3.220243 16 H 3.112056 1.852422 3.735365 2.367852 2.305767 11 12 13 14 15 11 H 0.000000 12 C 2.155725 0.000000 13 H 3.098736 1.100064 0.000000 14 H 2.484499 1.099716 1.857877 0.000000 15 H 3.799641 2.369295 2.320687 3.051565 0.000000 16 H 3.034915 2.930837 3.279314 3.810488 2.100556 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 -1.253005 0.705174 -0.282327 2 6 0 -0.375639 1.412774 0.517538 3 6 0 -0.391559 -1.417559 0.505497 4 6 0 -1.258597 -0.692142 -0.289473 5 1 0 -1.840026 1.235206 -1.049436 6 1 0 -1.846673 -1.208724 -1.065090 7 1 0 -0.284096 -2.500578 0.353224 8 1 0 -0.262189 2.497408 0.382212 9 6 0 1.459409 -0.694520 -0.241261 10 1 0 1.997179 -1.229352 0.555508 11 1 0 1.317050 -1.260578 -1.173089 12 6 0 1.453056 0.688630 -0.262463 13 1 0 2.002089 1.251526 0.506855 14 1 0 1.291983 1.223524 -1.209732 15 1 0 -0.079837 1.038954 1.509843 16 1 0 -0.097468 -1.061522 1.504638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744092 3.8570164 2.4523030 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1808790900 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=883444. SCF Done: E(RAM1) = 0.111672447715 A.U. after 14 cycles Convg = 0.9280D-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 0.000072305 0.000216463 0.000118718 2 6 -0.000133387 0.000024436 -0.000045462 3 6 0.000010231 -0.000290996 0.000116608 4 6 -0.000003420 0.000202343 0.000326488 5 1 0.000031696 -0.000029886 -0.000046931 6 1 0.000007174 0.000033157 -0.000105538 7 1 0.000071591 0.000000739 0.000007777 8 1 -0.000009830 0.000002368 0.000078884 9 6 -0.000275102 -0.000377552 -0.000312952 10 1 0.000031487 0.000035448 0.000095960 11 1 -0.000064323 -0.000083208 -0.000152940 12 6 0.000101757 0.000422015 0.000075824 13 1 0.000226975 -0.000085945 -0.000009352 14 1 0.000011771 0.000076032 -0.000081914 15 1 -0.000039452 -0.000001536 0.000018808 16 1 -0.000039474 -0.000143878 -0.000083977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422015 RMS 0.000145744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000386790 RMS 0.000087545 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 15 16 17 18 19 20 27 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08866 0.00165 0.00876 0.00985 0.01189 Eigenvalues --- 0.01565 0.01780 0.01978 0.02497 0.02620 Eigenvalues --- 0.02699 0.03045 0.03252 0.03966 0.04371 Eigenvalues --- 0.04769 0.04998 0.05366 0.05697 0.06662 Eigenvalues --- 0.07304 0.07601 0.09166 0.10505 0.10761 Eigenvalues --- 0.11154 0.11593 0.12827 0.33633 0.34852 Eigenvalues --- 0.38729 0.38777 0.39330 0.40266 0.40339 Eigenvalues --- 0.40638 0.41367 0.41858 0.47805 0.55750 Eigenvalues --- 0.56159 0.75079 Eigenvectors required to have negative eigenvalues: R5 R10 D38 D40 D36 1 0.53800 0.52450 0.24060 -0.23570 0.21045 D34 D4 R16 D25 D8 1 -0.19685 0.15074 -0.15062 -0.12736 0.12418 RFO step: Lambda0=2.287696374D-07 Lambda=-4.90456049D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01732808 RMS(Int)= 0.00020811 Iteration 2 RMS(Cart)= 0.00021915 RMS(Int)= 0.00008012 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61183 -0.00008 0.00000 -0.00058 -0.00056 2.61126 R2 2.64060 -0.00012 0.00000 0.00023 0.00024 2.64084 R3 2.08212 0.00001 0.00000 0.00004 0.00004 2.08216 R4 2.07665 0.00001 0.00000 -0.00010 -0.00010 2.07655 R5 3.99842 -0.00018 0.00000 0.00983 0.00978 4.00820 R6 4.50362 0.00004 0.00000 0.02180 0.02186 4.52548 R7 2.08034 -0.00003 0.00000 -0.00036 -0.00036 2.07997 R8 2.61163 -0.00038 0.00000 -0.00105 -0.00105 2.61058 R9 2.07669 -0.00003 0.00000 -0.00015 -0.00015 2.07654 R10 4.01161 -0.00022 0.00000 -0.00910 -0.00925 4.00237 R11 4.52903 -0.00005 0.00000 -0.01414 -0.01406 4.51498 R12 2.08002 -0.00003 0.00000 0.00024 0.00024 2.08025 R13 2.08237 0.00001 0.00000 -0.00037 -0.00037 2.08200 R14 2.07877 0.00008 0.00000 -0.00013 -0.00008 2.07869 R15 2.07783 0.00000 0.00000 0.00034 0.00034 2.07817 R16 2.61411 -0.00039 0.00000 -0.00129 -0.00130 2.61281 R17 2.07882 0.00021 0.00000 0.00013 0.00014 2.07896 R18 2.07816 -0.00008 0.00000 -0.00022 -0.00022 2.07794 A1 2.11467 0.00004 0.00000 0.00049 0.00042 2.11509 A2 2.08845 -0.00005 0.00000 -0.00053 -0.00049 2.08796 A3 2.06616 0.00002 0.00000 0.00040 0.00043 2.06659 A4 2.09391 0.00002 0.00000 0.00116 0.00116 2.09508 A5 1.73157 -0.00002 0.00000 0.00255 0.00258 1.73414 A6 2.20944 0.00003 0.00000 -0.00108 -0.00122 2.20822 A7 2.11575 -0.00002 0.00000 0.00105 0.00106 2.11681 A8 1.77539 -0.00003 0.00000 -0.00343 -0.00338 1.77201 A9 1.53402 -0.00006 0.00000 0.00758 0.00762 1.54163 A10 2.00250 0.00002 0.00000 -0.00023 -0.00025 2.00225 A11 1.55464 0.00001 0.00000 -0.00445 -0.00454 1.55010 A12 1.27969 -0.00001 0.00000 -0.01259 -0.01254 1.26714 A13 2.09317 -0.00003 0.00000 0.00192 0.00192 2.09509 A14 1.73746 0.00000 0.00000 -0.00541 -0.00539 1.73208 A15 2.20941 0.00003 0.00000 -0.00113 -0.00146 2.20795 A16 2.11764 -0.00002 0.00000 -0.00259 -0.00255 2.11509 A17 1.77385 0.00001 0.00000 0.00035 0.00040 1.77424 A18 1.55361 -0.00003 0.00000 -0.01526 -0.01517 1.53845 A19 2.00251 0.00004 0.00000 0.00030 0.00028 2.00280 A20 1.54697 0.00001 0.00000 0.00616 0.00604 1.55301 A21 1.25492 0.00004 0.00000 0.01915 0.01926 1.27418 A22 2.11699 -0.00011 0.00000 -0.00330 -0.00339 2.11360 A23 2.06521 0.00007 0.00000 0.00200 0.00202 2.06724 A24 2.08705 0.00005 0.00000 0.00215 0.00218 2.08923 A25 1.58068 -0.00012 0.00000 0.00539 0.00551 1.58619 A26 1.91978 0.00009 0.00000 0.00039 0.00007 1.91985 A27 2.01178 0.00001 0.00000 0.00076 0.00071 2.01249 A28 2.09379 -0.00010 0.00000 0.00008 0.00014 2.09393 A29 2.09574 0.00008 0.00000 -0.00183 -0.00180 2.09394 A30 1.91827 -0.00009 0.00000 -0.00107 -0.00137 1.91689 A31 1.59529 -0.00003 0.00000 -0.01337 -0.01326 1.58203 A32 2.09280 0.00007 0.00000 0.00371 0.00376 2.09656 A33 2.09463 -0.00003 0.00000 -0.00159 -0.00161 2.09302 A34 2.01154 -0.00001 0.00000 0.00114 0.00112 2.01266 D1 2.95391 -0.00001 0.00000 -0.00428 -0.00434 2.94956 D2 1.04561 0.00003 0.00000 -0.00225 -0.00239 1.04322 D3 0.99839 0.00003 0.00000 -0.01623 -0.01625 0.98214 D4 -0.60443 0.00004 0.00000 0.00122 0.00118 -0.60326 D5 -0.00643 -0.00005 0.00000 -0.00667 -0.00668 -0.01311 D6 -1.91473 -0.00001 0.00000 -0.00464 -0.00473 -1.91946 D7 -1.96194 -0.00001 0.00000 -0.01862 -0.01859 -1.98053 D8 2.71841 0.00000 0.00000 -0.00116 -0.00116 2.71726 D9 0.00414 0.00002 0.00000 -0.00431 -0.00433 -0.00018 D10 -2.95805 -0.00005 0.00000 -0.00990 -0.00985 -2.96790 D11 2.96673 0.00005 0.00000 -0.00204 -0.00211 2.96462 D12 0.00454 -0.00002 0.00000 -0.00764 -0.00764 -0.00310 D13 -0.93031 0.00006 0.00000 0.03162 0.03161 -0.89870 D14 1.21215 -0.00001 0.00000 0.02363 0.02366 1.23581 D15 -3.08412 0.00005 0.00000 0.03060 0.03056 -3.05355 D16 -0.94166 -0.00002 0.00000 0.02261 0.02262 -0.91904 D17 1.19038 0.00004 0.00000 0.03209 0.03207 1.22244 D18 -2.95035 -0.00003 0.00000 0.02411 0.02412 -2.92623 D19 -2.94749 -0.00002 0.00000 -0.00625 -0.00616 -2.95365 D20 0.01249 0.00004 0.00000 -0.00061 -0.00059 0.01190 D21 -1.03742 -0.00003 0.00000 -0.00871 -0.00856 -1.04598 D22 1.92257 0.00004 0.00000 -0.00308 -0.00299 1.91958 D23 -0.96222 -0.00007 0.00000 -0.02924 -0.02921 -0.99142 D24 1.99777 0.00000 0.00000 -0.02360 -0.02364 1.97413 D25 0.60758 -0.00001 0.00000 -0.00531 -0.00527 0.60231 D26 -2.71563 0.00005 0.00000 0.00033 0.00030 -2.71532 D27 -1.26153 0.00010 0.00000 0.03719 0.03719 -1.22434 D28 0.87606 0.00015 0.00000 0.03765 0.03767 0.91373 D29 0.89307 0.00007 0.00000 0.03744 0.03747 0.93053 D30 3.03066 0.00012 0.00000 0.03790 0.03795 3.06861 D31 2.89998 0.00011 0.00000 0.03910 0.03910 2.93908 D32 -1.24561 0.00017 0.00000 0.03956 0.03958 -1.20603 D33 0.03126 -0.00004 0.00000 -0.03955 -0.03952 -0.00826 D34 1.80994 0.00000 0.00000 -0.02960 -0.02965 1.78029 D35 -1.78117 0.00007 0.00000 -0.02109 -0.02105 -1.80222 D36 -1.75827 -0.00013 0.00000 -0.03576 -0.03567 -1.79394 D37 0.02041 -0.00008 0.00000 -0.02581 -0.02580 -0.00539 D38 2.71249 -0.00001 0.00000 -0.01730 -0.01720 2.69528 D39 1.82683 -0.00009 0.00000 -0.03342 -0.03343 1.79340 D40 -2.67767 -0.00005 0.00000 -0.02346 -0.02355 -2.70123 D41 0.01440 0.00002 0.00000 -0.01495 -0.01496 -0.00056 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.065264 0.001800 NO RMS Displacement 0.017333 0.001200 NO Predicted change in Energy=-2.502734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992669 1.390665 0.552950 2 6 0 2.274710 1.081401 0.965451 3 6 0 1.331757 3.745916 0.992916 4 6 0 0.526175 2.707910 0.566295 5 1 0 0.269238 0.580233 0.368871 6 1 0 -0.546499 2.886542 0.389364 7 1 0 0.900554 4.741831 1.165274 8 1 0 2.564870 0.032907 1.120246 9 6 0 1.707039 3.093620 2.972673 10 1 0 2.407537 3.929126 3.118361 11 1 0 0.664579 3.299285 3.256156 12 6 0 2.176025 1.793001 2.961129 13 1 0 3.249663 1.592030 3.092350 14 1 0 1.505758 0.965794 3.236070 15 1 0 3.114608 1.769710 0.785762 16 1 0 2.416590 3.739410 0.806078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381821 0.000000 3 C 2.419868 2.826580 0.000000 4 C 1.397473 2.421205 1.381457 0.000000 5 H 1.101833 2.151510 3.397047 2.152209 0.000000 6 H 2.152545 3.398475 2.151893 1.101745 2.446407 7 H 3.407894 3.914969 1.098859 2.153084 4.283890 8 H 2.153403 1.098861 3.914488 3.408634 2.476703 9 C 3.043918 2.898312 2.117962 2.708111 3.894120 10 H 3.876463 3.572422 2.389222 3.397636 4.831884 11 H 3.325326 3.571954 2.401429 2.757577 3.985718 12 C 2.713214 2.121048 2.898366 3.048654 3.438960 13 H 3.403398 2.394780 3.567241 3.878598 4.162211 14 H 2.764581 2.400076 3.576464 3.335003 3.146183 15 H 2.168064 1.100675 2.669617 2.761951 3.112039 16 H 2.758302 2.666560 1.100823 2.166831 3.844824 6 7 8 9 10 6 H 0.000000 7 H 2.477518 0.000000 8 H 4.284628 4.994591 0.000000 9 C 3.434356 2.575598 3.679038 0.000000 10 H 4.154603 2.597313 4.381523 1.099996 0.000000 11 H 3.139357 2.551158 4.340788 1.099721 1.858384 12 C 3.901531 3.680695 2.576428 1.382639 2.154379 13 H 4.836604 4.376434 2.605570 2.156103 2.484325 14 H 4.000596 4.348898 2.543365 2.153493 3.099741 15 H 3.848136 3.725529 1.852182 2.918315 3.256385 16 H 3.111419 1.852629 3.722749 2.369523 2.320071 11 12 13 14 15 11 H 0.000000 12 C 2.154159 0.000000 13 H 3.102291 1.100139 0.000000 14 H 2.480557 1.099601 1.858502 0.000000 15 H 3.800669 2.369325 2.317360 3.039521 0.000000 16 H 3.044033 2.913868 3.245350 3.798345 2.089823 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 -1.250043 0.705884 -0.288017 2 6 0 -0.375456 1.416661 0.511562 3 6 0 -0.392531 -1.409866 0.514500 4 6 0 -1.258834 -0.691560 -0.286738 5 1 0 -1.833581 1.233032 -1.059791 6 1 0 -1.851100 -1.213309 -1.055401 7 1 0 -0.287670 -2.495001 0.376746 8 1 0 -0.255270 2.499477 0.368182 9 6 0 1.449071 -0.700923 -0.254696 10 1 0 1.991892 -1.258734 0.522597 11 1 0 1.284942 -1.245314 -1.196017 12 6 0 1.462791 0.681638 -0.249643 13 1 0 2.011580 1.225489 0.533533 14 1 0 1.310011 1.235101 -1.187438 15 1 0 -0.083885 1.049021 1.507209 16 1 0 -0.096904 -1.040761 1.508571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784969 3.8587668 2.4557885 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2156023129 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=883444. SCF Done: E(RAM1) = 0.111659071109 A.U. after 12 cycles Convg = 0.6454D-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 0.000139714 -0.000386549 0.000037755 2 6 -0.000036903 -0.000100044 0.000006998 3 6 0.000149942 0.000460055 -0.000077683 4 6 -0.000118110 -0.000170285 -0.000382727 5 1 -0.000018728 0.000005556 -0.000003089 6 1 -0.000040174 -0.000028389 0.000105551 7 1 -0.000020001 0.000007094 0.000022298 8 1 -0.000040478 -0.000033878 -0.000096965 9 6 0.000145547 0.000094826 0.000358371 10 1 0.000074487 0.000179948 -0.000012082 11 1 0.000042247 0.000043027 0.000047878 12 6 -0.000324190 -0.000160491 -0.000154351 13 1 -0.000063604 0.000091603 -0.000058673 14 1 0.000073773 -0.000136052 0.000108670 15 1 0.000010914 0.000029774 -0.000005383 16 1 0.000025564 0.000103805 0.000103432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460055 RMS 0.000149343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000559590 RMS 0.000098261 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 19 20 27 28 29 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08992 0.00173 0.00850 0.00961 0.01212 Eigenvalues --- 0.01599 0.01843 0.01945 0.02498 0.02668 Eigenvalues --- 0.02711 0.03040 0.03250 0.03981 0.04381 Eigenvalues --- 0.04753 0.04979 0.05358 0.05691 0.06763 Eigenvalues --- 0.07278 0.07612 0.09176 0.10498 0.10767 Eigenvalues --- 0.11184 0.11595 0.12852 0.33599 0.34830 Eigenvalues --- 0.38729 0.38777 0.39332 0.40273 0.40343 Eigenvalues --- 0.40635 0.41362 0.41870 0.47795 0.55872 Eigenvalues --- 0.56184 0.75153 Eigenvectors required to have negative eigenvalues: R5 R10 D38 D40 D36 1 0.53653 0.52339 0.23694 -0.23431 0.20833 D34 D4 R16 D8 R8 1 -0.19752 0.15331 -0.15292 0.12730 -0.12626 RFO step: Lambda0=2.926532907D-07 Lambda=-9.88542920D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339264 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 -0.00013 0.00000 -0.00007 -0.00007 2.61119 R2 2.64084 0.00030 0.00000 0.00002 0.00002 2.64086 R3 2.08216 0.00001 0.00000 0.00004 0.00004 2.08221 R4 2.07655 0.00001 0.00000 0.00004 0.00004 2.07659 R5 4.00820 0.00016 0.00000 -0.00242 -0.00242 4.00578 R6 4.52548 -0.00004 0.00000 -0.00667 -0.00667 4.51881 R7 2.07997 0.00003 0.00000 0.00018 0.00018 2.08016 R8 2.61058 0.00056 0.00000 0.00104 0.00104 2.61162 R9 2.07654 0.00002 0.00000 0.00007 0.00007 2.07661 R10 4.00237 0.00017 0.00000 0.00170 0.00169 4.00406 R11 4.51498 0.00005 0.00000 0.00217 0.00217 4.51715 R12 2.08025 0.00001 0.00000 -0.00011 -0.00011 2.08014 R13 2.08200 0.00002 0.00000 0.00020 0.00020 2.08220 R14 2.07869 0.00016 0.00000 0.00059 0.00059 2.07928 R15 2.07817 -0.00002 0.00000 -0.00014 -0.00014 2.07804 R16 2.61281 0.00026 0.00000 0.00049 0.00049 2.61330 R17 2.07896 -0.00006 0.00000 0.00010 0.00010 2.07906 R18 2.07794 0.00008 0.00000 0.00005 0.00005 2.07800 A1 2.11509 -0.00006 0.00000 0.00019 0.00018 2.11528 A2 2.08796 0.00005 0.00000 0.00023 0.00023 2.08819 A3 2.06659 0.00000 0.00000 -0.00032 -0.00031 2.06627 A4 2.09508 -0.00004 0.00000 -0.00068 -0.00068 2.09439 A5 1.73414 0.00000 0.00000 -0.00022 -0.00022 1.73392 A6 2.20822 -0.00001 0.00000 0.00062 0.00062 2.20884 A7 2.11681 0.00000 0.00000 -0.00085 -0.00085 2.11595 A8 1.77201 0.00006 0.00000 0.00239 0.00239 1.77441 A9 1.54163 0.00008 0.00000 0.00141 0.00141 1.54304 A10 2.00225 0.00002 0.00000 0.00064 0.00063 2.00288 A11 1.55010 -0.00002 0.00000 0.00019 0.00019 1.55029 A12 1.26714 -0.00002 0.00000 0.00043 0.00043 1.26757 A13 2.09509 0.00005 0.00000 -0.00074 -0.00074 2.09435 A14 1.73208 -0.00005 0.00000 0.00197 0.00197 1.73404 A15 2.20795 -0.00002 0.00000 0.00143 0.00141 2.20936 A16 2.11509 0.00001 0.00000 0.00105 0.00106 2.11615 A17 1.77424 0.00000 0.00000 -0.00046 -0.00045 1.77379 A18 1.53845 -0.00002 0.00000 0.00294 0.00295 1.54139 A19 2.00280 -0.00004 0.00000 -0.00023 -0.00024 2.00256 A20 1.55301 -0.00001 0.00000 -0.00176 -0.00177 1.55124 A21 1.27418 -0.00004 0.00000 -0.00502 -0.00501 1.26917 A22 2.11360 0.00011 0.00000 0.00163 0.00162 2.11522 A23 2.06724 -0.00007 0.00000 -0.00102 -0.00102 2.06622 A24 2.08923 -0.00005 0.00000 -0.00113 -0.00113 2.08810 A25 1.58619 0.00013 0.00000 0.00042 0.00042 1.58661 A26 1.91985 -0.00011 0.00000 -0.00113 -0.00114 1.91871 A27 2.01249 -0.00004 0.00000 -0.00076 -0.00076 2.01173 A28 2.09393 0.00015 0.00000 0.00024 0.00024 2.09417 A29 2.09394 -0.00008 0.00000 0.00070 0.00070 2.09464 A30 1.91689 0.00018 0.00000 0.00232 0.00231 1.91920 A31 1.58203 -0.00007 0.00000 0.00338 0.00338 1.58540 A32 2.09656 -0.00010 0.00000 -0.00268 -0.00268 2.09388 A33 2.09302 0.00009 0.00000 0.00197 0.00196 2.09497 A34 2.01266 -0.00001 0.00000 -0.00073 -0.00073 2.01193 D1 2.94956 0.00002 0.00000 0.00177 0.00176 2.95133 D2 1.04322 -0.00004 0.00000 -0.00073 -0.00074 1.04248 D3 0.98214 -0.00006 0.00000 -0.00030 -0.00030 0.98184 D4 -0.60326 -0.00002 0.00000 -0.00064 -0.00065 -0.60390 D5 -0.01311 0.00003 0.00000 0.00113 0.00113 -0.01198 D6 -1.91946 -0.00003 0.00000 -0.00137 -0.00137 -1.92083 D7 -1.98053 -0.00005 0.00000 -0.00094 -0.00094 -1.98147 D8 2.71726 -0.00001 0.00000 -0.00128 -0.00128 2.71598 D9 -0.00018 -0.00006 0.00000 -0.00035 -0.00035 -0.00053 D10 -2.96790 0.00002 0.00000 0.00322 0.00322 -2.96468 D11 2.96462 -0.00007 0.00000 0.00034 0.00033 2.96495 D12 -0.00310 0.00001 0.00000 0.00390 0.00390 0.00080 D13 -0.89870 -0.00007 0.00000 -0.00441 -0.00442 -0.90312 D14 1.23581 0.00004 0.00000 -0.00025 -0.00024 1.23557 D15 -3.05355 -0.00005 0.00000 -0.00440 -0.00440 -3.05796 D16 -0.91904 0.00006 0.00000 -0.00023 -0.00023 -0.91927 D17 1.22244 -0.00007 0.00000 -0.00526 -0.00527 1.21718 D18 -2.92623 0.00004 0.00000 -0.00110 -0.00109 -2.92732 D19 -2.95365 0.00005 0.00000 0.00259 0.00259 -2.95106 D20 0.01190 -0.00003 0.00000 -0.00100 -0.00100 0.01090 D21 -1.04598 0.00004 0.00000 0.00307 0.00308 -1.04290 D22 1.91958 -0.00004 0.00000 -0.00051 -0.00051 1.91906 D23 -0.99142 0.00006 0.00000 0.00772 0.00772 -0.98370 D24 1.97413 -0.00002 0.00000 0.00413 0.00413 1.97826 D25 0.60231 -0.00001 0.00000 0.00242 0.00242 0.60473 D26 -2.71532 -0.00008 0.00000 -0.00117 -0.00117 -2.71650 D27 -1.22434 -0.00008 0.00000 -0.00880 -0.00880 -1.23314 D28 0.91373 -0.00013 0.00000 -0.00814 -0.00813 0.90560 D29 0.93053 -0.00004 0.00000 -0.00905 -0.00904 0.92149 D30 3.06861 -0.00009 0.00000 -0.00838 -0.00838 3.06023 D31 2.93908 -0.00008 0.00000 -0.00971 -0.00971 2.92937 D32 -1.20603 -0.00014 0.00000 -0.00904 -0.00904 -1.21508 D33 -0.00826 -0.00004 0.00000 0.00675 0.00676 -0.00150 D34 1.78029 -0.00006 0.00000 0.00386 0.00386 1.78415 D35 -1.80222 -0.00012 0.00000 -0.00004 -0.00004 -1.80226 D36 -1.79394 0.00008 0.00000 0.00712 0.00713 -1.78681 D37 -0.00539 0.00006 0.00000 0.00423 0.00423 -0.00116 D38 2.69528 0.00000 0.00000 0.00033 0.00033 2.69562 D39 1.79340 0.00001 0.00000 0.00687 0.00687 1.80027 D40 -2.70123 -0.00001 0.00000 0.00397 0.00397 -2.69726 D41 -0.00056 -0.00007 0.00000 0.00008 0.00007 -0.00048 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.012405 0.001800 NO RMS Displacement 0.003392 0.001200 NO Predicted change in Energy=-4.801007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994099 1.389566 0.551567 2 6 0 2.275422 1.080462 0.966289 3 6 0 1.329860 3.746613 0.993228 4 6 0 0.527005 2.706612 0.564544 5 1 0 0.271210 0.579156 0.365143 6 1 0 -0.546225 2.883540 0.388610 7 1 0 0.895100 4.740837 1.166642 8 1 0 2.565379 0.031635 1.119357 9 6 0 1.709351 3.095045 2.973379 10 1 0 2.413907 3.928089 3.115911 11 1 0 0.669052 3.305849 3.260723 12 6 0 2.172965 1.792241 2.960351 13 1 0 3.246339 1.589505 3.091440 14 1 0 1.501890 0.966459 3.237708 15 1 0 3.115068 1.769463 0.787487 16 1 0 2.414850 3.744310 0.807569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381784 0.000000 3 C 2.421461 2.828988 0.000000 4 C 1.397482 2.421306 1.382009 0.000000 5 H 1.101856 2.151639 3.398238 2.152037 0.000000 6 H 2.152002 3.398013 2.151779 1.101853 2.445187 7 H 3.408686 3.917113 1.098894 2.153157 4.283833 8 H 2.152971 1.098883 3.917076 3.408561 2.476253 9 C 3.047199 2.899550 2.118856 2.711329 3.898826 10 H 3.877604 3.570578 2.390370 3.400276 4.834587 11 H 3.334266 3.577318 2.402597 2.765618 3.997189 12 C 2.711847 2.119766 2.898270 3.047154 3.438510 13 H 3.400517 2.391249 3.567702 3.876584 4.159915 14 H 2.766266 2.402227 3.577225 3.335317 3.149001 15 H 2.167600 1.100771 2.671782 2.761525 3.111709 16 H 2.762045 2.672212 1.100763 2.167910 3.848264 6 7 8 9 10 6 H 0.000000 7 H 2.476349 0.000000 8 H 4.283624 4.996864 0.000000 9 C 3.437061 2.576030 3.681666 0.000000 10 H 4.158321 2.601342 4.380813 1.100308 0.000000 11 H 3.147106 2.548620 4.347642 1.099649 1.858137 12 C 3.898561 3.680292 2.577398 1.382898 2.155017 13 H 4.833566 4.377678 2.603801 2.154744 2.482442 14 H 3.998417 4.347808 2.548003 2.154945 3.101267 15 H 3.847770 3.728415 1.852658 2.917419 3.251592 16 H 3.111980 1.852468 3.728784 2.368546 2.315646 11 12 13 14 15 11 H 0.000000 12 C 2.154759 0.000000 13 H 3.101113 1.100190 0.000000 14 H 2.483324 1.099629 1.858139 0.000000 15 H 3.802680 2.368420 2.314696 3.041503 0.000000 16 H 3.042701 2.916085 3.248173 3.802043 2.095407 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 -1.257925 0.694040 -0.286723 2 6 0 -0.389395 1.413374 0.511740 3 6 0 -0.377967 -1.415591 0.512404 4 6 0 -1.252575 -0.703432 -0.286244 5 1 0 -1.848657 1.215396 -1.056988 6 1 0 -1.838691 -1.229770 -1.056643 7 1 0 -0.262429 -2.499128 0.370393 8 1 0 -0.282288 2.497696 0.369203 9 6 0 1.458491 -0.686298 -0.252516 10 1 0 2.005505 -1.234869 0.528842 11 1 0 1.305480 -1.236258 -1.192388 12 6 0 1.453692 0.696591 -0.251582 13 1 0 1.996019 1.247553 0.531196 14 1 0 1.297350 1.247052 -1.190589 15 1 0 -0.093432 1.047805 1.506960 16 1 0 -0.084781 -1.047584 1.507538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761023 3.8579386 2.4536050 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1951855579 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=883444. SCF Done: E(RAM1) = 0.111654843702 A.U. after 12 cycles Convg = 0.4451D-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 -0.000052277 0.000036314 -0.000067276 2 6 0.000047343 0.000051681 0.000023471 3 6 -0.000079220 -0.000128530 -0.000041370 4 6 0.000065930 0.000088781 0.000098737 5 1 -0.000007325 0.000001814 0.000027965 6 1 0.000010155 0.000007683 -0.000011061 7 1 -0.000007962 -0.000007474 -0.000007993 8 1 0.000008408 0.000015597 0.000016372 9 6 0.000001340 0.000048194 0.000011486 10 1 -0.000021276 -0.000039336 -0.000012472 11 1 -0.000001437 -0.000012420 -0.000023659 12 6 0.000015701 -0.000027481 0.000015605 13 1 0.000023884 -0.000025656 0.000000996 14 1 -0.000017684 0.000022399 -0.000019195 15 1 0.000012556 -0.000015652 -0.000002428 16 1 0.000001863 -0.000015916 -0.000009178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128530 RMS 0.000038770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165749 RMS 0.000022521 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 18 19 20 27 28 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09143 0.00067 0.00842 0.01018 0.01177 Eigenvalues --- 0.01707 0.01849 0.01925 0.02503 0.02675 Eigenvalues --- 0.02765 0.03061 0.03257 0.03991 0.04389 Eigenvalues --- 0.04742 0.04983 0.05347 0.05689 0.06796 Eigenvalues --- 0.07245 0.07614 0.09145 0.10503 0.10766 Eigenvalues --- 0.11193 0.11581 0.12864 0.33619 0.34861 Eigenvalues --- 0.38732 0.38778 0.39346 0.40281 0.40352 Eigenvalues --- 0.40641 0.41362 0.41885 0.47904 0.56079 Eigenvalues --- 0.56274 0.75327 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D38 D36 1 0.53117 0.52787 -0.23656 0.23473 0.20773 D34 R16 D4 D25 D8 1 -0.19396 -0.15411 0.14872 -0.13235 0.13162 RFO step: Lambda0=6.801428171D-10 Lambda=-6.37989360D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242673 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 0.00006 0.00000 0.00016 0.00017 2.61136 R2 2.64086 -0.00004 0.00000 -0.00001 -0.00001 2.64084 R3 2.08221 0.00000 0.00000 -0.00004 -0.00004 2.08217 R4 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07656 R5 4.00578 -0.00003 0.00000 -0.00071 -0.00071 4.00507 R6 4.51881 -0.00001 0.00000 -0.00108 -0.00107 4.51773 R7 2.08016 0.00000 0.00000 -0.00006 -0.00006 2.08010 R8 2.61162 -0.00017 0.00000 -0.00044 -0.00044 2.61118 R9 2.07661 0.00000 0.00000 0.00001 0.00001 2.07662 R10 4.00406 -0.00001 0.00000 0.00054 0.00054 4.00460 R11 4.51715 0.00000 0.00000 0.00200 0.00200 4.51915 R12 2.08014 0.00000 0.00000 0.00003 0.00003 2.08017 R13 2.08220 -0.00001 0.00000 -0.00002 -0.00002 2.08218 R14 2.07928 -0.00004 0.00000 -0.00024 -0.00024 2.07904 R15 2.07804 -0.00001 0.00000 -0.00002 -0.00002 2.07802 R16 2.61330 0.00000 0.00000 0.00001 0.00001 2.61331 R17 2.07906 0.00003 0.00000 0.00005 0.00005 2.07911 R18 2.07800 -0.00001 0.00000 -0.00001 -0.00001 2.07799 A1 2.11528 0.00000 0.00000 -0.00029 -0.00029 2.11498 A2 2.08819 0.00000 0.00000 0.00007 0.00007 2.08826 A3 2.06627 0.00000 0.00000 0.00015 0.00016 2.06643 A4 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A5 1.73392 -0.00001 0.00000 -0.00073 -0.00073 1.73320 A6 2.20884 0.00000 0.00000 -0.00028 -0.00028 2.20856 A7 2.11595 0.00001 0.00000 0.00043 0.00043 2.11639 A8 1.77441 -0.00001 0.00000 -0.00059 -0.00059 1.77381 A9 1.54304 -0.00002 0.00000 -0.00253 -0.00253 1.54051 A10 2.00288 -0.00001 0.00000 -0.00032 -0.00032 2.00257 A11 1.55029 0.00001 0.00000 0.00113 0.00113 1.55142 A12 1.26757 0.00001 0.00000 0.00276 0.00276 1.27033 A13 2.09435 -0.00002 0.00000 -0.00014 -0.00014 2.09421 A14 1.73404 0.00002 0.00000 0.00020 0.00021 1.73425 A15 2.20936 0.00001 0.00000 -0.00030 -0.00030 2.20906 A16 2.11615 0.00000 0.00000 0.00001 0.00001 2.11615 A17 1.77379 0.00000 0.00000 0.00010 0.00010 1.77389 A18 1.54139 0.00001 0.00000 0.00172 0.00172 1.54311 A19 2.00256 0.00001 0.00000 0.00008 0.00008 2.00264 A20 1.55124 0.00000 0.00000 -0.00017 -0.00017 1.55107 A21 1.26917 0.00001 0.00000 -0.00140 -0.00139 1.26778 A22 2.11522 0.00000 0.00000 -0.00010 -0.00010 2.11512 A23 2.06622 0.00001 0.00000 0.00009 0.00009 2.06631 A24 2.08810 -0.00001 0.00000 0.00007 0.00007 2.08816 A25 1.58661 -0.00003 0.00000 -0.00182 -0.00182 1.58479 A26 1.91871 0.00001 0.00000 0.00066 0.00066 1.91937 A27 2.01173 0.00001 0.00000 0.00031 0.00031 2.01203 A28 2.09417 -0.00002 0.00000 -0.00017 -0.00017 2.09400 A29 2.09464 0.00001 0.00000 -0.00001 -0.00001 2.09463 A30 1.91920 -0.00003 0.00000 -0.00092 -0.00093 1.91828 A31 1.58540 0.00002 0.00000 0.00093 0.00093 1.58633 A32 2.09388 0.00002 0.00000 0.00061 0.00061 2.09450 A33 2.09497 -0.00002 0.00000 -0.00068 -0.00068 2.09429 A34 2.01193 0.00001 0.00000 0.00021 0.00021 2.01214 D1 2.95133 -0.00001 0.00000 0.00003 0.00003 2.95136 D2 1.04248 0.00001 0.00000 0.00124 0.00124 1.04372 D3 0.98184 0.00001 0.00000 0.00425 0.00424 0.98608 D4 -0.60390 0.00000 0.00000 0.00026 0.00026 -0.60364 D5 -0.01198 0.00000 0.00000 0.00045 0.00045 -0.01153 D6 -1.92083 0.00002 0.00000 0.00166 0.00166 -1.91917 D7 -1.98147 0.00002 0.00000 0.00466 0.00466 -1.97681 D8 2.71598 0.00001 0.00000 0.00068 0.00068 2.71665 D9 -0.00053 0.00001 0.00000 0.00076 0.00076 0.00023 D10 -2.96468 0.00000 0.00000 0.00040 0.00040 -2.96428 D11 2.96495 0.00000 0.00000 0.00034 0.00034 2.96529 D12 0.00080 -0.00001 0.00000 -0.00002 -0.00002 0.00079 D13 -0.90312 0.00001 0.00000 -0.00492 -0.00492 -0.90805 D14 1.23557 -0.00001 0.00000 -0.00549 -0.00549 1.23008 D15 -3.05796 0.00001 0.00000 -0.00446 -0.00446 -3.06241 D16 -0.91927 -0.00001 0.00000 -0.00502 -0.00502 -0.92429 D17 1.21718 0.00002 0.00000 -0.00434 -0.00433 1.21284 D18 -2.92732 0.00000 0.00000 -0.00490 -0.00490 -2.93222 D19 -2.95106 -0.00001 0.00000 0.00006 0.00006 -2.95100 D20 0.01090 0.00000 0.00000 0.00042 0.00042 0.01132 D21 -1.04290 -0.00001 0.00000 0.00027 0.00027 -1.04262 D22 1.91906 0.00000 0.00000 0.00063 0.00063 1.91969 D23 -0.98370 -0.00002 0.00000 0.00232 0.00232 -0.98138 D24 1.97826 0.00000 0.00000 0.00268 0.00268 1.98094 D25 0.60473 0.00000 0.00000 0.00020 0.00020 0.60493 D26 -2.71650 0.00001 0.00000 0.00056 0.00056 -2.71594 D27 -1.23314 0.00002 0.00000 -0.00337 -0.00337 -1.23650 D28 0.90560 0.00002 0.00000 -0.00402 -0.00402 0.90158 D29 0.92149 0.00000 0.00000 -0.00341 -0.00341 0.91808 D30 3.06023 0.00000 0.00000 -0.00406 -0.00406 3.05616 D31 2.92937 0.00001 0.00000 -0.00336 -0.00336 2.92601 D32 -1.21508 0.00001 0.00000 -0.00401 -0.00401 -1.21909 D33 -0.00150 0.00002 0.00000 0.00528 0.00528 0.00377 D34 1.78415 0.00001 0.00000 0.00465 0.00464 1.78880 D35 -1.80226 0.00003 0.00000 0.00508 0.00508 -1.79718 D36 -1.78681 0.00001 0.00000 0.00381 0.00381 -1.78300 D37 -0.00116 0.00000 0.00000 0.00318 0.00318 0.00202 D38 2.69562 0.00001 0.00000 0.00361 0.00361 2.69923 D39 1.80027 0.00000 0.00000 0.00342 0.00342 1.80369 D40 -2.69726 -0.00001 0.00000 0.00279 0.00279 -2.69447 D41 -0.00048 0.00000 0.00000 0.00322 0.00322 0.00274 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009668 0.001800 NO RMS Displacement 0.002427 0.001200 NO Predicted change in Energy=-3.186116D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994822 1.389461 0.551710 2 6 0 2.276673 1.081888 0.966231 3 6 0 1.328615 3.746567 0.993024 4 6 0 0.526437 2.706037 0.565102 5 1 0 0.272767 0.578257 0.365627 6 1 0 -0.547038 2.882021 0.389799 7 1 0 0.892974 4.740332 1.166879 8 1 0 2.567967 0.033414 1.119066 9 6 0 1.711230 3.095262 2.972964 10 1 0 2.418198 3.926314 3.114211 11 1 0 0.671644 3.309039 3.260655 12 6 0 2.171343 1.791203 2.960623 13 1 0 3.243784 1.584861 3.093922 14 1 0 1.496774 0.967636 3.236059 15 1 0 3.115656 1.771756 0.787852 16 1 0 2.413426 3.745336 0.806222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381872 0.000000 3 C 2.421183 2.828435 0.000000 4 C 1.397474 2.421175 1.381778 0.000000 5 H 1.101836 2.151745 3.398034 2.152112 0.000000 6 H 2.152042 3.397954 2.151603 1.101840 2.445403 7 H 3.408392 3.916515 1.098898 2.152868 4.283635 8 H 2.153031 1.098867 3.916553 3.408465 2.476382 9 C 3.047206 2.898340 2.119141 2.711648 3.899063 10 H 3.876601 3.567157 2.391430 3.400852 4.833950 11 H 3.335806 3.577806 2.401081 2.765990 3.999682 12 C 2.710803 2.119391 2.899152 3.046499 3.436543 13 H 3.399831 2.390681 3.571361 3.877620 4.157377 14 H 2.763262 2.402792 3.575184 3.331306 3.144707 15 H 2.167913 1.100741 2.671234 2.761621 3.112030 16 H 2.761768 2.671752 1.100778 2.167720 3.847978 6 7 8 9 10 6 H 0.000000 7 H 2.476047 0.000000 8 H 4.283649 4.996295 0.000000 9 C 3.437731 2.576382 3.680468 0.000000 10 H 4.160000 2.604042 4.376952 1.100183 0.000000 11 H 3.147911 2.545876 4.348812 1.099639 1.858205 12 C 3.897257 3.680911 2.576522 1.382904 2.154815 13 H 4.833760 4.381415 2.600725 2.155148 2.482822 14 H 3.992898 4.345033 2.549879 2.154531 3.101233 15 H 3.847916 3.727790 1.852431 2.915269 3.246616 16 H 3.111763 1.852530 3.728286 2.368639 2.315079 11 12 13 14 15 11 H 0.000000 12 C 2.154748 0.000000 13 H 3.101047 1.100217 0.000000 14 H 2.482663 1.099623 1.858283 0.000000 15 H 3.801471 2.369185 2.317176 3.043206 0.000000 16 H 3.041119 2.918679 3.254338 3.802628 2.094870 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 -1.254938 0.699042 -0.286289 2 6 0 -0.383438 1.413931 0.513080 3 6 0 -0.384041 -1.414503 0.511576 4 6 0 -1.255084 -0.698432 -0.287071 5 1 0 -1.843171 1.223554 -1.056296 6 1 0 -1.842858 -1.221847 -1.058180 7 1 0 -0.272622 -2.498349 0.368603 8 1 0 -0.271849 2.497945 0.371760 9 6 0 1.456310 -0.691400 -0.250649 10 1 0 2.000864 -1.239241 0.532763 11 1 0 1.302255 -1.243450 -1.189112 12 6 0 1.455657 0.691502 -0.253500 13 1 0 2.001128 1.243573 0.526343 14 1 0 1.298482 1.239205 -1.193972 15 1 0 -0.088617 1.046319 1.507853 16 1 0 -0.090405 -1.048550 1.507351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764739 3.8584584 2.4542458 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.2006204945 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=883444. SCF Done: E(RAM1) = 0.111654938309 A.U. after 12 cycles Convg = 0.3453D-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 0.000045834 0.000001675 -0.000045058 2 6 -0.000037597 -0.000026458 0.000036725 3 6 0.000073017 0.000093426 -0.000009965 4 6 -0.000068589 -0.000077876 -0.000008008 5 1 -0.000001199 -0.000000022 0.000015117 6 1 -0.000008118 -0.000002380 -0.000005237 7 1 0.000012882 0.000007736 0.000004559 8 1 0.000000017 -0.000017286 -0.000005380 9 6 -0.000009418 -0.000002347 0.000041825 10 1 0.000004957 0.000030746 0.000006937 11 1 -0.000005128 -0.000007478 0.000001870 12 6 -0.000007986 0.000003400 -0.000048018 13 1 -0.000008464 0.000006933 -0.000021260 14 1 0.000017450 -0.000022259 0.000020530 15 1 -0.000005085 0.000017293 0.000003813 16 1 -0.000002575 -0.000005104 0.000011547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093426 RMS 0.000029268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114597 RMS 0.000015637 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 18 19 20 27 28 29 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09147 0.00167 0.00906 0.00936 0.01200 Eigenvalues --- 0.01697 0.01880 0.01970 0.02514 0.02671 Eigenvalues --- 0.02733 0.03052 0.03255 0.03998 0.04413 Eigenvalues --- 0.04738 0.04979 0.05371 0.05701 0.06797 Eigenvalues --- 0.07227 0.07619 0.09131 0.10514 0.10775 Eigenvalues --- 0.11203 0.11574 0.12876 0.33619 0.34883 Eigenvalues --- 0.38736 0.38779 0.39375 0.40284 0.40357 Eigenvalues --- 0.40645 0.41366 0.41896 0.48067 0.56101 Eigenvalues --- 0.56437 0.75437 Eigenvectors required to have negative eigenvalues: R5 R10 D38 D40 D36 1 0.53537 0.52257 0.23537 -0.23346 0.20586 D34 R16 D4 D25 D8 1 -0.19131 -0.15554 0.14922 -0.13190 0.13163 RFO step: Lambda0=7.490716381D-12 Lambda=-5.94684935D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00182975 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.00002 0.00000 -0.00001 -0.00001 2.61134 R2 2.64084 0.00001 0.00000 0.00001 0.00001 2.64086 R3 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R4 2.07656 0.00002 0.00000 0.00003 0.00003 2.07659 R5 4.00507 0.00000 0.00000 -0.00009 -0.00009 4.00498 R6 4.51773 -0.00001 0.00000 0.00054 0.00054 4.51827 R7 2.08010 0.00001 0.00000 0.00003 0.00003 2.08013 R8 2.61118 0.00011 0.00000 0.00014 0.00014 2.61132 R9 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R10 4.00460 0.00002 0.00000 0.00010 0.00010 4.00470 R11 4.51915 0.00000 0.00000 -0.00121 -0.00121 4.51794 R12 2.08017 0.00000 0.00000 -0.00002 -0.00002 2.08015 R13 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R14 2.07904 0.00003 0.00000 0.00006 0.00006 2.07910 R15 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R16 2.61331 0.00002 0.00000 0.00002 0.00002 2.61333 R17 2.07911 -0.00001 0.00000 0.00000 0.00000 2.07911 R18 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 A1 2.11498 0.00000 0.00000 0.00008 0.00007 2.11506 A2 2.08826 0.00000 0.00000 -0.00005 -0.00005 2.08821 A3 2.06643 0.00000 0.00000 -0.00008 -0.00008 2.06634 A4 2.09438 0.00000 0.00000 -0.00003 -0.00003 2.09435 A5 1.73320 0.00001 0.00000 0.00054 0.00054 1.73373 A6 2.20856 0.00001 0.00000 0.00028 0.00027 2.20883 A7 2.11639 -0.00001 0.00000 -0.00015 -0.00015 2.11624 A8 1.77381 0.00000 0.00000 0.00008 0.00008 1.77389 A9 1.54051 0.00000 0.00000 0.00141 0.00141 1.54192 A10 2.00257 0.00001 0.00000 0.00004 0.00004 2.00261 A11 1.55142 -0.00001 0.00000 -0.00031 -0.00031 1.55111 A12 1.27033 -0.00001 0.00000 -0.00151 -0.00151 1.26882 A13 2.09421 0.00001 0.00000 0.00015 0.00015 2.09437 A14 1.73425 -0.00001 0.00000 -0.00050 -0.00050 1.73375 A15 2.20906 0.00000 0.00000 -0.00015 -0.00016 2.20890 A16 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A17 1.77389 0.00000 0.00000 0.00006 0.00006 1.77395 A18 1.54311 -0.00001 0.00000 -0.00132 -0.00132 1.54180 A19 2.00264 0.00000 0.00000 0.00000 0.00000 2.00263 A20 1.55107 0.00000 0.00000 0.00009 0.00009 1.55116 A21 1.26778 0.00000 0.00000 0.00124 0.00124 1.26901 A22 2.11512 0.00000 0.00000 -0.00005 -0.00005 2.11507 A23 2.06631 0.00000 0.00000 0.00002 0.00002 2.06633 A24 2.08816 0.00001 0.00000 0.00003 0.00003 2.08820 A25 1.58479 0.00002 0.00000 0.00100 0.00101 1.58580 A26 1.91937 -0.00002 0.00000 -0.00051 -0.00052 1.91885 A27 2.01203 -0.00001 0.00000 -0.00005 -0.00005 2.01198 A28 2.09400 0.00002 0.00000 0.00023 0.00023 2.09423 A29 2.09463 -0.00001 0.00000 -0.00008 -0.00008 2.09455 A30 1.91828 0.00002 0.00000 0.00055 0.00055 1.91883 A31 1.58633 -0.00001 0.00000 -0.00062 -0.00061 1.58572 A32 2.09450 -0.00001 0.00000 -0.00024 -0.00024 2.09426 A33 2.09429 0.00001 0.00000 0.00023 0.00023 2.09452 A34 2.01214 -0.00001 0.00000 -0.00013 -0.00013 2.01201 D1 2.95136 0.00000 0.00000 -0.00013 -0.00013 2.95123 D2 1.04372 -0.00001 0.00000 -0.00057 -0.00057 1.04315 D3 0.98608 -0.00001 0.00000 -0.00255 -0.00255 0.98353 D4 -0.60364 0.00000 0.00000 -0.00051 -0.00051 -0.60415 D5 -0.01153 0.00001 0.00000 0.00029 0.00029 -0.01124 D6 -1.91917 0.00000 0.00000 -0.00015 -0.00015 -1.91932 D7 -1.97681 -0.00001 0.00000 -0.00213 -0.00213 -1.97893 D8 2.71665 0.00001 0.00000 -0.00008 -0.00008 2.71657 D9 0.00023 0.00000 0.00000 -0.00036 -0.00036 -0.00013 D10 -2.96428 0.00000 0.00000 -0.00040 -0.00040 -2.96468 D11 2.96529 -0.00001 0.00000 -0.00077 -0.00077 2.96452 D12 0.00079 -0.00001 0.00000 -0.00082 -0.00082 -0.00003 D13 -0.90805 0.00000 0.00000 0.00347 0.00347 -0.90458 D14 1.23008 0.00002 0.00000 0.00359 0.00359 1.23367 D15 -3.06241 -0.00001 0.00000 0.00328 0.00328 -3.05913 D16 -0.92429 0.00001 0.00000 0.00340 0.00340 -0.92088 D17 1.21284 -0.00001 0.00000 0.00330 0.00330 1.21614 D18 -2.93222 0.00000 0.00000 0.00342 0.00342 -2.92880 D19 -2.95100 0.00000 0.00000 -0.00029 -0.00029 -2.95129 D20 0.01132 0.00000 0.00000 -0.00024 -0.00024 0.01108 D21 -1.04262 0.00000 0.00000 -0.00050 -0.00050 -1.04312 D22 1.91969 0.00000 0.00000 -0.00045 -0.00045 1.91924 D23 -0.98138 0.00000 0.00000 -0.00233 -0.00233 -0.98371 D24 1.98094 0.00000 0.00000 -0.00228 -0.00228 1.97866 D25 0.60493 -0.00001 0.00000 -0.00070 -0.00070 0.60422 D26 -2.71594 -0.00001 0.00000 -0.00066 -0.00066 -2.71660 D27 -1.23650 0.00000 0.00000 0.00318 0.00318 -1.23333 D28 0.90158 0.00000 0.00000 0.00341 0.00341 0.90499 D29 0.91808 0.00001 0.00000 0.00318 0.00318 0.92126 D30 3.05616 0.00001 0.00000 0.00341 0.00341 3.05958 D31 2.92601 0.00000 0.00000 0.00320 0.00320 2.92922 D32 -1.21909 0.00000 0.00000 0.00343 0.00343 -1.21566 D33 0.00377 -0.00002 0.00000 -0.00402 -0.00402 -0.00025 D34 1.78880 -0.00001 0.00000 -0.00335 -0.00335 1.78545 D35 -1.79718 -0.00002 0.00000 -0.00374 -0.00374 -1.80092 D36 -1.78300 0.00000 0.00000 -0.00289 -0.00289 -1.78589 D37 0.00202 0.00001 0.00000 -0.00221 -0.00221 -0.00020 D38 2.69923 0.00000 0.00000 -0.00260 -0.00260 2.69662 D39 1.80369 -0.00001 0.00000 -0.00314 -0.00314 1.80055 D40 -2.69447 0.00000 0.00000 -0.00247 -0.00247 -2.69694 D41 0.00274 -0.00001 0.00000 -0.00286 -0.00286 -0.00012 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006931 0.001800 NO RMS Displacement 0.001830 0.001200 NO Predicted change in Energy=-2.973274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994247 1.389688 0.551768 2 6 0 2.275869 1.081224 0.966308 3 6 0 1.329641 3.746633 0.992940 4 6 0 0.526776 2.706599 0.564856 5 1 0 0.271482 0.578971 0.366284 6 1 0 -0.546510 2.883340 0.389155 7 1 0 0.894894 4.740857 1.166340 8 1 0 2.566304 0.032544 1.119470 9 6 0 1.709743 3.094879 2.973273 10 1 0 2.414687 3.927498 3.115636 11 1 0 0.669418 3.306158 3.260139 12 6 0 2.172605 1.791787 2.960312 13 1 0 3.245710 1.587976 3.092180 14 1 0 1.500442 0.966651 3.236982 15 1 0 3.115368 1.770318 0.787256 16 1 0 2.414595 3.744259 0.807046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381864 0.000000 3 C 2.421221 2.828509 0.000000 4 C 1.397482 2.421225 1.381853 0.000000 5 H 1.101842 2.151710 3.398011 2.152071 0.000000 6 H 2.152063 3.398022 2.151691 1.101841 2.445353 7 H 3.408505 3.916633 1.098887 2.153021 4.283693 8 H 2.153019 1.098882 3.916606 3.408495 2.476304 9 C 3.046851 2.898830 2.119193 2.711207 3.898049 10 H 3.877055 3.569336 2.390790 3.400189 4.833726 11 H 3.333713 3.576684 2.402104 2.764845 3.996285 12 C 2.711328 2.119343 2.898718 3.046940 3.437176 13 H 3.400309 2.390966 3.569024 3.877020 4.158682 14 H 2.765062 2.402160 3.576758 3.334021 3.146672 15 H 2.167830 1.100758 2.671507 2.761682 3.111947 16 H 2.761623 2.671398 1.100767 2.167776 3.847890 6 7 8 9 10 6 H 0.000000 7 H 2.476294 0.000000 8 H 4.283692 4.996401 0.000000 9 C 3.437018 2.576475 3.680786 0.000000 10 H 4.158444 2.602129 4.379308 1.100213 0.000000 11 H 3.146395 2.548174 4.347090 1.099639 1.858200 12 C 3.898196 3.680746 2.576555 1.382917 2.154993 13 H 4.833761 4.379024 2.602412 2.155016 2.482844 14 H 3.996727 4.347283 2.548034 2.154693 3.101158 15 H 3.847941 3.728043 1.852484 2.917005 3.250498 16 H 3.111906 1.852509 3.727930 2.368766 2.315851 11 12 13 14 15 11 H 0.000000 12 C 2.154713 0.000000 13 H 3.101231 1.100219 0.000000 14 H 2.482826 1.099635 1.858217 0.000000 15 H 3.802186 2.368847 2.315797 3.042206 0.000000 16 H 3.042242 2.916722 3.249946 3.802022 2.094736 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 -1.255161 0.698534 -0.286721 2 6 0 -0.383999 1.414238 0.512276 3 6 0 -0.383470 -1.414271 0.512356 4 6 0 -1.254946 -0.698948 -0.286619 5 1 0 -1.843132 1.222329 -1.057424 6 1 0 -1.842784 -1.223025 -1.057230 7 1 0 -0.271855 -2.498217 0.370389 8 1 0 -0.272659 2.498183 0.370122 9 6 0 1.456031 -0.691266 -0.252155 10 1 0 2.000990 -1.241263 0.529504 11 1 0 1.300685 -1.241141 -1.191682 12 6 0 1.455936 0.691651 -0.252002 13 1 0 2.000660 1.241581 0.529877 14 1 0 1.300625 1.241686 -1.191437 15 1 0 -0.089661 1.047488 1.507528 16 1 0 -0.089216 -1.047248 1.507543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763419 3.8583954 2.4541783 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1996826392 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=883444. SCF Done: E(RAM1) = 0.111654649032 A.U. after 11 cycles Convg = 0.4509D-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 0.000012213 0.000005621 -0.000000657 2 6 -0.000011427 -0.000005702 0.000006029 3 6 0.000006880 0.000009573 -0.000005259 4 6 -0.000008540 -0.000013832 0.000002742 5 1 0.000001555 -0.000000033 -0.000001844 6 1 -0.000001251 0.000000815 -0.000003483 7 1 0.000000020 0.000000624 0.000001822 8 1 0.000001374 -0.000004115 0.000000084 9 6 0.000003891 -0.000003869 0.000004495 10 1 0.000002855 0.000003862 -0.000001749 11 1 0.000001020 -0.000001156 0.000002749 12 6 -0.000003904 0.000003875 -0.000002237 13 1 -0.000003135 0.000000688 -0.000002447 14 1 0.000001548 -0.000002477 -0.000001816 15 1 -0.000003387 0.000006683 0.000000180 16 1 0.000000287 -0.000000557 0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013832 RMS 0.000004721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012187 RMS 0.000002487 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 16 17 18 19 20 27 28 29 30 31 32 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09205 0.00185 0.00853 0.01019 0.01192 Eigenvalues --- 0.01661 0.01885 0.01954 0.02508 0.02685 Eigenvalues --- 0.02723 0.03064 0.03252 0.04014 0.04429 Eigenvalues --- 0.04733 0.04967 0.05381 0.05708 0.06826 Eigenvalues --- 0.07217 0.07621 0.09143 0.10524 0.10786 Eigenvalues --- 0.11214 0.11571 0.12891 0.33624 0.34893 Eigenvalues --- 0.38739 0.38780 0.39390 0.40288 0.40360 Eigenvalues --- 0.40650 0.41364 0.41908 0.48149 0.56153 Eigenvalues --- 0.56555 0.75557 Eigenvectors required to have negative eigenvalues: R5 R10 D38 D40 D36 1 0.53316 0.52374 0.23445 -0.23250 0.20480 D34 R16 D4 D8 D25 1 -0.18944 -0.15562 0.14915 0.13309 -0.13274 RFO step: Lambda0=5.092777589D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013491 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00001 0.00000 -0.00001 -0.00001 2.61134 R2 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R5 4.00498 0.00000 0.00000 -0.00012 -0.00012 4.00485 R6 4.51827 0.00000 0.00000 -0.00023 -0.00023 4.51804 R7 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R8 2.61132 0.00001 0.00000 0.00003 0.00003 2.61135 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R10 4.00470 0.00000 0.00000 0.00009 0.00009 4.00479 R11 4.51794 0.00000 0.00000 0.00008 0.00008 4.51802 R12 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R13 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R14 2.07910 0.00000 0.00000 0.00002 0.00002 2.07912 R15 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R17 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A2 2.08821 0.00000 0.00000 -0.00002 -0.00002 2.08819 A3 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A4 2.09435 0.00000 0.00000 0.00004 0.00004 2.09439 A5 1.73373 0.00000 0.00000 0.00005 0.00005 1.73378 A6 2.20883 0.00000 0.00000 0.00008 0.00008 2.20891 A7 2.11624 0.00000 0.00000 -0.00010 -0.00010 2.11613 A8 1.77389 0.00000 0.00000 0.00004 0.00004 1.77393 A9 1.54192 0.00000 0.00000 -0.00006 -0.00006 1.54186 A10 2.00261 0.00000 0.00000 0.00004 0.00004 2.00265 A11 1.55111 0.00000 0.00000 -0.00005 -0.00005 1.55106 A12 1.26882 0.00000 0.00000 0.00003 0.00003 1.26886 A13 2.09437 0.00000 0.00000 0.00001 0.00001 2.09437 A14 1.73375 0.00000 0.00000 0.00006 0.00006 1.73381 A15 2.20890 0.00000 0.00000 0.00004 0.00004 2.20894 A16 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A17 1.77395 0.00000 0.00000 -0.00002 -0.00002 1.77393 A18 1.54180 0.00000 0.00000 0.00008 0.00008 1.54188 A19 2.00263 0.00000 0.00000 0.00001 0.00001 2.00264 A20 1.55116 0.00000 0.00000 -0.00007 -0.00007 1.55109 A21 1.26901 0.00000 0.00000 -0.00016 -0.00016 1.26886 A22 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A23 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 A24 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A25 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A26 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A27 2.01198 0.00000 0.00000 -0.00001 -0.00001 2.01198 A28 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A29 2.09455 0.00000 0.00000 0.00001 0.00001 2.09456 A30 1.91883 0.00000 0.00000 0.00002 0.00002 1.91885 A31 1.58572 0.00000 0.00000 0.00007 0.00007 1.58579 A32 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A33 2.09452 0.00000 0.00000 0.00002 0.00002 2.09455 A34 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01200 D1 2.95123 0.00000 0.00000 0.00004 0.00004 2.95126 D2 1.04315 0.00000 0.00000 -0.00006 -0.00006 1.04309 D3 0.98353 0.00000 0.00000 0.00001 0.00001 0.98354 D4 -0.60415 0.00000 0.00000 -0.00001 -0.00001 -0.60416 D5 -0.01124 0.00000 0.00000 0.00006 0.00006 -0.01118 D6 -1.91932 0.00000 0.00000 -0.00004 -0.00004 -1.91936 D7 -1.97893 0.00000 0.00000 0.00003 0.00003 -1.97890 D8 2.71657 0.00000 0.00000 0.00001 0.00001 2.71658 D9 -0.00013 0.00000 0.00000 0.00011 0.00011 -0.00002 D10 -2.96468 0.00000 0.00000 0.00000 0.00000 -2.96468 D11 2.96452 0.00000 0.00000 0.00009 0.00009 2.96460 D12 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D13 -0.90458 0.00000 0.00000 -0.00018 -0.00018 -0.90476 D14 1.23367 0.00000 0.00000 -0.00012 -0.00012 1.23355 D15 -3.05913 0.00000 0.00000 -0.00025 -0.00025 -3.05938 D16 -0.92088 0.00000 0.00000 -0.00019 -0.00019 -0.92108 D17 1.21614 -0.00001 0.00000 -0.00029 -0.00029 1.21585 D18 -2.92880 0.00000 0.00000 -0.00023 -0.00023 -2.92903 D19 -2.95129 0.00000 0.00000 0.00003 0.00003 -2.95126 D20 0.01108 0.00000 0.00000 0.00014 0.00014 0.01122 D21 -1.04312 0.00000 0.00000 0.00005 0.00005 -1.04307 D22 1.91924 0.00000 0.00000 0.00016 0.00016 1.91941 D23 -0.98371 0.00000 0.00000 0.00020 0.00020 -0.98351 D24 1.97866 0.00000 0.00000 0.00031 0.00031 1.97897 D25 0.60422 0.00000 0.00000 0.00000 0.00000 0.60422 D26 -2.71660 0.00000 0.00000 0.00011 0.00011 -2.71648 D27 -1.23333 0.00000 0.00000 -0.00027 -0.00027 -1.23359 D28 0.90499 0.00000 0.00000 -0.00027 -0.00027 0.90472 D29 0.92126 0.00000 0.00000 -0.00024 -0.00024 0.92102 D30 3.05958 0.00000 0.00000 -0.00024 -0.00024 3.05933 D31 2.92922 0.00000 0.00000 -0.00025 -0.00025 2.92896 D32 -1.21566 0.00000 0.00000 -0.00025 -0.00025 -1.21591 D33 -0.00025 0.00000 0.00000 0.00027 0.00027 0.00002 D34 1.78545 0.00000 0.00000 0.00019 0.00019 1.78563 D35 -1.80092 0.00000 0.00000 0.00016 0.00016 -1.80076 D36 -1.78589 0.00000 0.00000 0.00027 0.00027 -1.78562 D37 -0.00020 0.00000 0.00000 0.00019 0.00019 0.00000 D38 2.69662 0.00000 0.00000 0.00016 0.00016 2.69679 D39 1.80055 0.00000 0.00000 0.00024 0.00024 1.80080 D40 -2.69694 0.00000 0.00000 0.00016 0.00016 -2.69677 D41 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-4.173085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,13) 2.391 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3908 -DE/DX = 0.0 ! ! R12 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R16 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1839 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6455 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3928 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9976 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3354 -DE/DX = 0.0 ! ! A6 A(1,2,13) 126.5567 -DE/DX = 0.0 ! ! A7 A(1,2,15) 121.2513 -DE/DX = 0.0 ! ! A8 A(8,2,12) 101.6364 -DE/DX = 0.0 ! ! A9 A(8,2,13) 88.3455 -DE/DX = 0.0 ! ! A10 A(8,2,15) 114.7412 -DE/DX = 0.0 ! ! A11 A(12,2,15) 88.872 -DE/DX = 0.0 ! ! A12 A(13,2,15) 72.6981 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.9984 -DE/DX = 0.0 ! ! A14 A(4,3,9) 99.3363 -DE/DX = 0.0 ! ! A15 A(4,3,10) 126.5608 -DE/DX = 0.0 ! ! A16 A(4,3,16) 121.2464 -DE/DX = 0.0 ! ! A17 A(7,3,9) 101.6398 -DE/DX = 0.0 ! ! A18 A(7,3,10) 88.3384 -DE/DX = 0.0 ! ! A19 A(7,3,16) 114.7424 -DE/DX = 0.0 ! ! A20 A(9,3,16) 88.8748 -DE/DX = 0.0 ! ! A21 A(10,3,16) 72.7092 -DE/DX = 0.0 ! ! A22 A(1,4,3) 121.1844 -DE/DX = 0.0 ! ! A23 A(1,4,6) 118.3922 -DE/DX = 0.0 ! ! A24 A(3,4,6) 119.6448 -DE/DX = 0.0 ! ! A25 A(3,9,11) 90.8595 -DE/DX = 0.0 ! ! A26 A(3,9,12) 109.9421 -DE/DX = 0.0 ! ! A27 A(10,9,11) 115.2782 -DE/DX = 0.0 ! ! A28 A(10,9,12) 119.9905 -DE/DX = 0.0 ! ! A29 A(11,9,12) 120.009 -DE/DX = 0.0 ! ! A30 A(2,12,9) 109.9407 -DE/DX = 0.0 ! ! A31 A(2,12,14) 90.8551 -DE/DX = 0.0 ! ! A32 A(9,12,13) 119.9922 -DE/DX = 0.0 ! ! A33 A(9,12,14) 120.0074 -DE/DX = 0.0 ! ! A34 A(13,12,14) 115.2796 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0928 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7679 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 56.3523 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -34.6152 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) -0.6439 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -109.9689 -DE/DX = 0.0 ! ! D7 D(5,1,2,13) -113.3845 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) 155.648 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0076 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.8636 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.8542 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0018 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -51.8285 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 70.6839 -DE/DX = 0.0 ! ! D15 D(8,2,12,9) -175.2752 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7628 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6798 -DE/DX = 0.0 ! ! D18 D(15,2,12,14) -167.8078 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -169.0964 -DE/DX = 0.0 ! ! D20 D(7,3,4,6) 0.6346 -DE/DX = 0.0 ! ! D21 D(9,3,4,1) -59.7664 -DE/DX = 0.0 ! ! D22 D(9,3,4,6) 109.9646 -DE/DX = 0.0 ! ! D23 D(10,3,4,1) -56.3623 -DE/DX = 0.0 ! ! D24 D(10,3,4,6) 113.3687 -DE/DX = 0.0 ! ! D25 D(16,3,4,1) 34.6195 -DE/DX = 0.0 ! ! D26 D(16,3,4,6) -155.6495 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6645 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8519 -DE/DX = 0.0 ! ! D29 D(7,3,9,11) 52.7845 -DE/DX = 0.0 ! ! D30 D(7,3,9,12) 175.3009 -DE/DX = 0.0 ! ! D31 D(16,3,9,11) 167.8317 -DE/DX = 0.0 ! ! D32 D(16,3,9,12) -69.6519 -DE/DX = 0.0 ! ! D33 D(3,9,12,2) -0.0142 -DE/DX = 0.0 ! ! D34 D(3,9,12,13) 102.2986 -DE/DX = 0.0 ! ! D35 D(3,9,12,14) -103.1852 -DE/DX = 0.0 ! ! D36 D(10,9,12,2) -102.324 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -0.0112 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 154.505 -DE/DX = 0.0 ! ! D39 D(11,9,12,2) 103.1641 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -154.5231 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994247 1.389688 0.551768 2 6 0 2.275869 1.081224 0.966308 3 6 0 1.329641 3.746633 0.992940 4 6 0 0.526776 2.706599 0.564856 5 1 0 0.271482 0.578971 0.366284 6 1 0 -0.546510 2.883340 0.389155 7 1 0 0.894894 4.740857 1.166340 8 1 0 2.566304 0.032544 1.119470 9 6 0 1.709743 3.094879 2.973273 10 1 0 2.414687 3.927498 3.115636 11 1 0 0.669418 3.306158 3.260139 12 6 0 2.172605 1.791787 2.960312 13 1 0 3.245710 1.587976 3.092180 14 1 0 1.500442 0.966651 3.236982 15 1 0 3.115368 1.770318 0.787256 16 1 0 2.414595 3.744259 0.807046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381864 0.000000 3 C 2.421221 2.828509 0.000000 4 C 1.397482 2.421225 1.381853 0.000000 5 H 1.101842 2.151710 3.398011 2.152071 0.000000 6 H 2.152063 3.398022 2.151691 1.101841 2.445353 7 H 3.408505 3.916633 1.098887 2.153021 4.283693 8 H 2.153019 1.098882 3.916606 3.408495 2.476304 9 C 3.046851 2.898830 2.119193 2.711207 3.898049 10 H 3.877055 3.569336 2.390790 3.400189 4.833726 11 H 3.333713 3.576684 2.402104 2.764845 3.996285 12 C 2.711328 2.119343 2.898718 3.046940 3.437176 13 H 3.400309 2.390966 3.569024 3.877020 4.158682 14 H 2.765062 2.402160 3.576758 3.334021 3.146672 15 H 2.167830 1.100758 2.671507 2.761682 3.111947 16 H 2.761623 2.671398 1.100767 2.167776 3.847890 6 7 8 9 10 6 H 0.000000 7 H 2.476294 0.000000 8 H 4.283692 4.996401 0.000000 9 C 3.437018 2.576475 3.680786 0.000000 10 H 4.158444 2.602129 4.379308 1.100213 0.000000 11 H 3.146395 2.548174 4.347090 1.099639 1.858200 12 C 3.898196 3.680746 2.576555 1.382917 2.154993 13 H 4.833761 4.379024 2.602412 2.155016 2.482844 14 H 3.996727 4.347283 2.548034 2.154693 3.101158 15 H 3.847941 3.728043 1.852484 2.917005 3.250498 16 H 3.111906 1.852509 3.727930 2.368766 2.315851 11 12 13 14 15 11 H 0.000000 12 C 2.154713 0.000000 13 H 3.101231 1.100219 0.000000 14 H 2.482826 1.099635 1.858217 0.000000 15 H 3.802186 2.368847 2.315797 3.042206 0.000000 16 H 3.042242 2.916722 3.249946 3.802022 2.094736 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 -1.255161 0.698534 -0.286721 2 6 0 -0.383999 1.414238 0.512276 3 6 0 -0.383470 -1.414271 0.512356 4 6 0 -1.254946 -0.698948 -0.286619 5 1 0 -1.843132 1.222329 -1.057424 6 1 0 -1.842784 -1.223025 -1.057230 7 1 0 -0.271855 -2.498217 0.370389 8 1 0 -0.272659 2.498183 0.370122 9 6 0 1.456031 -0.691266 -0.252155 10 1 0 2.000990 -1.241263 0.529504 11 1 0 1.300685 -1.241141 -1.191682 12 6 0 1.455936 0.691651 -0.252002 13 1 0 2.000660 1.241581 0.529877 14 1 0 1.300625 1.241686 -1.191437 15 1 0 -0.089661 1.047488 1.507528 16 1 0 -0.089216 -1.047248 1.507543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763419 3.8583954 2.4541783 ********************************************************************** 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 -- -1.36476 -1.17079 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165128 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878543 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897622 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212128 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895377 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891999 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212154 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895377 0.000000 0.000000 0.000000 14 H 0.000000 0.891997 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken atomic charges: 1 1 C -0.165118 2 C -0.169138 3 C -0.169125 4 C -0.165128 5 H 0.121463 6 H 0.121457 7 H 0.102382 8 H 0.102378 9 C -0.212128 10 H 0.104623 11 H 0.108001 12 C -0.212154 13 H 0.104623 14 H 0.108003 15 H 0.109934 16 H 0.109927 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 2 C 0.043173 3 C 0.043184 4 C -0.043671 9 C 0.000496 12 C 0.000472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421996826392D+02 E-N=-2.403670359661D+02 KE=-2.140087710205D+01 1|1|UNPC-CHWS-280|FTS|RAM1|ZDO|C6H10|LL4010|03-Dec-2012|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C, 0.9942470542,1.389687718,0.5517677499|C,2.2758690812,1.0812243754,0.96 63082963|C,1.3296406356,3.7466329577,0.9929397512|C,0.5267763966,2.706 5987959,0.5648560413|H,0.2714820302,0.5789706179,0.3662839759|H,-0.546 5101974,2.8833402289,0.3891549741|H,0.8948944756,4.7408566819,1.166340 3598|H,2.5663040104,0.0325435999,1.1194698955|C,1.7097427865,3.0948794 417,2.9732731938|H,2.4146871931,3.9274984509,3.1156361611|H,0.66941829 07,3.3061577589,3.260138507|C,2.1726054417,1.7917868546,2.9603122982|H ,3.2457096346,1.5879757567,3.0921804377|H,1.5004423265,0.9666513557,3. 2369817486|H,3.1153677261,1.7703179893,0.7872560773|H,2.4145948847,3.7 442594666,0.8070457724||Version=EM64W-G09RevC.01|State=1-A|HF=0.111654 6|RMSD=4.509e-009|RMSF=4.721e-006|Dipole=0.1331306,0.0456059,0.169793| PG=C01 [X(C6H10)]||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 12:38:25 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Alder\CYCLOHEXENE_TS_OPTFREQ_BERNY_AM1_2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9942470542,1.389687718,0.5517677499 C,0,2.2758690812,1.0812243754,0.9663082963 C,0,1.3296406356,3.7466329577,0.9929397512 C,0,0.5267763966,2.7065987959,0.5648560413 H,0,0.2714820302,0.5789706179,0.3662839759 H,0,-0.5465101974,2.8833402289,0.3891549741 H,0,0.8948944756,4.7408566819,1.1663403598 H,0,2.5663040104,0.0325435999,1.1194698955 C,0,1.7097427865,3.0948794417,2.9732731938 H,0,2.4146871931,3.9274984509,3.1156361611 H,0,0.6694182907,3.3061577589,3.260138507 C,0,2.1726054417,1.7917868546,2.9603122982 H,0,3.2457096346,1.5879757567,3.0921804377 H,0,1.5004423265,0.9666513557,3.2369817486 H,0,3.1153677261,1.7703179893,0.7872560773 H,0,2.4145948847,3.7442594666,0.8070457724 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.391 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1192 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.3908 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1839 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6455 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3928 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9976 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.3354 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 126.5567 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 121.2513 calculate D2E/DX2 analytically ! ! A8 A(8,2,12) 101.6364 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 88.3455 calculate D2E/DX2 analytically ! ! A10 A(8,2,15) 114.7412 calculate D2E/DX2 analytically ! ! A11 A(12,2,15) 88.872 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 72.6981 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 119.9984 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 99.3363 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 126.5608 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 121.2464 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 101.6398 calculate D2E/DX2 analytically ! ! A18 A(7,3,10) 88.3384 calculate D2E/DX2 analytically ! ! A19 A(7,3,16) 114.7424 calculate D2E/DX2 analytically ! ! A20 A(9,3,16) 88.8748 calculate D2E/DX2 analytically ! ! A21 A(10,3,16) 72.7092 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 121.1844 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 118.3922 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 119.6448 calculate D2E/DX2 analytically ! ! A25 A(3,9,11) 90.8595 calculate D2E/DX2 analytically ! ! A26 A(3,9,12) 109.9421 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 115.2782 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 119.9905 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 120.009 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 109.9407 calculate D2E/DX2 analytically ! ! A31 A(2,12,14) 90.8551 calculate D2E/DX2 analytically ! ! A32 A(9,12,13) 119.9922 calculate D2E/DX2 analytically ! ! A33 A(9,12,14) 120.0074 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 115.2796 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.0928 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.7679 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 56.3523 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) -34.6152 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) -0.6439 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -109.9689 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,13) -113.3845 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,15) 155.648 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0076 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -169.8636 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 169.8542 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0018 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -51.8285 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) 70.6839 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,9) -175.2752 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.7628 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 69.6798 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,14) -167.8078 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -169.0964 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,6) 0.6346 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,1) -59.7664 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,6) 109.9646 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,1) -56.3623 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,6) 113.3687 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,1) 34.6195 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,6) -155.6495 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -70.6645 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 51.8519 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,11) 52.7845 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,12) 175.3009 calculate D2E/DX2 analytically ! ! D31 D(16,3,9,11) 167.8317 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,12) -69.6519 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,2) -0.0142 calculate D2E/DX2 analytically ! ! D34 D(3,9,12,13) 102.2986 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,14) -103.1852 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,2) -102.324 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -0.0112 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 154.505 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,2) 103.1641 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -154.5231 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -0.0069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994247 1.389688 0.551768 2 6 0 2.275869 1.081224 0.966308 3 6 0 1.329641 3.746633 0.992940 4 6 0 0.526776 2.706599 0.564856 5 1 0 0.271482 0.578971 0.366284 6 1 0 -0.546510 2.883340 0.389155 7 1 0 0.894894 4.740857 1.166340 8 1 0 2.566304 0.032544 1.119470 9 6 0 1.709743 3.094879 2.973273 10 1 0 2.414687 3.927498 3.115636 11 1 0 0.669418 3.306158 3.260139 12 6 0 2.172605 1.791787 2.960312 13 1 0 3.245710 1.587976 3.092180 14 1 0 1.500442 0.966651 3.236982 15 1 0 3.115368 1.770318 0.787256 16 1 0 2.414595 3.744259 0.807046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381864 0.000000 3 C 2.421221 2.828509 0.000000 4 C 1.397482 2.421225 1.381853 0.000000 5 H 1.101842 2.151710 3.398011 2.152071 0.000000 6 H 2.152063 3.398022 2.151691 1.101841 2.445353 7 H 3.408505 3.916633 1.098887 2.153021 4.283693 8 H 2.153019 1.098882 3.916606 3.408495 2.476304 9 C 3.046851 2.898830 2.119193 2.711207 3.898049 10 H 3.877055 3.569336 2.390790 3.400189 4.833726 11 H 3.333713 3.576684 2.402104 2.764845 3.996285 12 C 2.711328 2.119343 2.898718 3.046940 3.437176 13 H 3.400309 2.390966 3.569024 3.877020 4.158682 14 H 2.765062 2.402160 3.576758 3.334021 3.146672 15 H 2.167830 1.100758 2.671507 2.761682 3.111947 16 H 2.761623 2.671398 1.100767 2.167776 3.847890 6 7 8 9 10 6 H 0.000000 7 H 2.476294 0.000000 8 H 4.283692 4.996401 0.000000 9 C 3.437018 2.576475 3.680786 0.000000 10 H 4.158444 2.602129 4.379308 1.100213 0.000000 11 H 3.146395 2.548174 4.347090 1.099639 1.858200 12 C 3.898196 3.680746 2.576555 1.382917 2.154993 13 H 4.833761 4.379024 2.602412 2.155016 2.482844 14 H 3.996727 4.347283 2.548034 2.154693 3.101158 15 H 3.847941 3.728043 1.852484 2.917005 3.250498 16 H 3.111906 1.852509 3.727930 2.368766 2.315851 11 12 13 14 15 11 H 0.000000 12 C 2.154713 0.000000 13 H 3.101231 1.100219 0.000000 14 H 2.482826 1.099635 1.858217 0.000000 15 H 3.802186 2.368847 2.315797 3.042206 0.000000 16 H 3.042242 2.916722 3.249946 3.802022 2.094736 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 -1.255161 0.698534 -0.286721 2 6 0 -0.383999 1.414238 0.512276 3 6 0 -0.383470 -1.414271 0.512356 4 6 0 -1.254946 -0.698948 -0.286619 5 1 0 -1.843132 1.222329 -1.057424 6 1 0 -1.842784 -1.223025 -1.057230 7 1 0 -0.271855 -2.498217 0.370389 8 1 0 -0.272659 2.498183 0.370122 9 6 0 1.456031 -0.691266 -0.252155 10 1 0 2.000990 -1.241263 0.529504 11 1 0 1.300685 -1.241141 -1.191682 12 6 0 1.455936 0.691651 -0.252002 13 1 0 2.000660 1.241581 0.529877 14 1 0 1.300625 1.241686 -1.191437 15 1 0 -0.089661 1.047488 1.507528 16 1 0 -0.089216 -1.047248 1.507543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763419 3.8583954 2.4541783 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 142.1996826392 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Alder\CYCLOHEXENE_TS_OPTFREQ_BERNY_AM1_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654649032 A.U. after 2 cycles Convg = 0.8079D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.39D-09 Max=1.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17079 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165118 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169125 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165128 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878543 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897622 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212128 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895377 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891999 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212154 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895377 0.000000 0.000000 0.000000 14 H 0.000000 0.891997 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken atomic charges: 1 1 C -0.165118 2 C -0.169138 3 C -0.169125 4 C -0.165128 5 H 0.121463 6 H 0.121457 7 H 0.102382 8 H 0.102378 9 C -0.212128 10 H 0.104623 11 H 0.108001 12 C -0.212154 13 H 0.104623 14 H 0.108003 15 H 0.109934 16 H 0.109927 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043655 2 C 0.043173 3 C 0.043184 4 C -0.043671 9 C 0.000496 12 C 0.000472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168934 2 C -0.032818 3 C -0.032790 4 C -0.168961 5 H 0.101526 6 H 0.101526 7 H 0.067333 8 H 0.067322 9 C -0.129075 10 H 0.064633 11 H 0.052424 12 C -0.129086 13 H 0.064625 14 H 0.052432 15 H 0.044911 16 H 0.044894 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067408 2 C 0.079415 3 C 0.079437 4 C -0.067435 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012018 10 H 0.000000 11 H 0.000000 12 C -0.012029 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421996826392D+02 E-N=-2.403670359637D+02 KE=-2.140087710277D+01 Exact polarizability: 66.761 -0.001 74.362 8.393 0.002 41.028 Approx polarizability: 55.346 0.000 63.270 7.302 0.002 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2060 -1.9034 -0.0632 -0.0032 0.0185 2.0804 Low frequencies --- 2.1994 147.2543 246.6368 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2060 147.2543 246.6368 Red. masses -- 6.2260 1.9527 4.8564 Frc consts -- 3.3540 0.0249 0.1741 IR Inten -- 5.6260 0.2693 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 2 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 3 6 0.31 0.09 -0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 4 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 5 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 6 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 -0.22 -0.03 0.09 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 8 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 9 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 10 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 11 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 -0.20 0.27 -0.02 12 6 -0.29 0.13 0.12 0.06 -0.02 0.17 0.03 0.23 0.03 13 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 0.14 0.15 0.03 14 1 0.22 -0.06 -0.09 0.21 0.23 0.29 0.19 0.27 0.02 15 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 16 1 -0.27 -0.08 0.16 0.11 0.12 0.02 -0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3959 389.6130 422.0981 Red. masses -- 2.8225 2.8255 2.0645 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4653 0.0431 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 3 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 4 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 5 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 6 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 7 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 8 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 9 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 10 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 11 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 12 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 13 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 14 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 15 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 16 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0026 629.6203 685.4354 Red. masses -- 3.5557 2.0821 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8484 0.5527 1.2982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 0.11 -0.11 0.12 -0.01 0.00 -0.02 2 6 0.13 0.00 -0.08 0.01 0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 -0.01 4 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 -0.01 0.00 -0.02 5 1 -0.25 0.07 0.25 0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 -0.05 8 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 -0.05 9 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 0.02 0.00 0.05 10 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 0.38 -0.11 -0.29 11 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 0.06 12 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 0.02 0.00 0.05 13 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 0.38 0.11 -0.29 14 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 0.06 15 1 0.02 0.18 0.02 0.08 0.48 0.19 0.01 0.03 -0.01 16 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4531 816.7263 876.3304 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2652 0.3666 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 2 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 4 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 5 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 6 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 7 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 9 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 10 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 11 1 -0.01 0.01 -0.02 0.04 0.02 -0.03 -0.09 -0.42 0.26 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 14 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 15 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 16 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1717 923.2147 938.4563 Red. masses -- 1.2152 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2663 29.2418 0.9507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 2 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 3 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 4 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 5 1 -0.08 0.02 0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 6 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 7 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 8 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 9 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 10 1 0.29 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 11 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 12 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 13 1 0.28 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 14 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 15 1 -0.34 0.20 0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 16 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3509 992.4969 1046.3711 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6418 2.4802 1.3732 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 3 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 4 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 6 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 7 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 8 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 10 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 11 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 13 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 14 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 15 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 16 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.4984 1100.6126 1101.1035 Red. masses -- 1.5752 1.2074 1.3595 Frc consts -- 1.0996 0.8617 0.9712 IR Inten -- 0.1025 35.1554 0.1430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 2 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 3 6 0.04 -0.09 -0.05 0.06 0.01 -0.04 0.06 0.06 -0.03 4 6 0.01 0.06 0.08 0.00 0.01 0.03 -0.02 -0.04 -0.02 5 1 -0.01 0.21 0.02 0.01 -0.04 0.00 0.00 -0.14 -0.04 6 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 7 1 0.21 -0.11 0.36 -0.25 -0.04 0.12 -0.40 0.00 -0.01 8 1 -0.21 -0.11 -0.36 -0.28 0.04 0.12 0.37 0.00 0.02 9 6 0.04 0.01 -0.01 0.04 0.00 -0.02 0.08 0.01 -0.03 10 1 -0.12 -0.04 0.06 -0.30 -0.09 0.15 -0.29 -0.10 0.14 11 1 -0.20 -0.01 0.04 -0.34 -0.10 0.11 -0.32 -0.05 0.08 12 6 -0.04 0.01 0.01 0.05 -0.01 -0.02 -0.08 0.01 0.02 13 1 0.12 -0.04 -0.06 -0.32 0.09 0.16 0.26 -0.09 -0.12 14 1 0.20 -0.01 -0.04 -0.37 0.11 0.11 0.28 -0.03 -0.07 15 1 0.37 0.22 0.02 -0.35 0.06 0.11 0.22 -0.18 -0.14 16 1 -0.37 0.22 -0.02 -0.32 -0.04 0.10 -0.26 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6375 1208.3179 1268.0140 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 6 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 7 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 8 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 11 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 14 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 15 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 16 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6907 1370.8571 1393.0726 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2919 1.3827 1.2607 IR Inten -- 0.0219 0.4079 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 2 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 3 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 4 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 5 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.13 -0.03 6 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.13 0.03 7 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.22 -0.03 0.40 8 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.22 -0.03 -0.40 9 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 10 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.17 -0.12 11 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.16 0.09 12 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 13 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.17 0.12 14 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.16 -0.09 15 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.40 -0.10 16 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6008 1484.0963 1540.5944 Red. masses -- 1.1157 1.8384 3.7962 Frc consts -- 1.2803 2.3857 5.3085 IR Inten -- 0.2951 0.9723 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 2 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 3 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 4 6 0.01 -0.01 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 5 1 0.02 0.06 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.06 6 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 -0.12 0.05 -0.06 7 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 8 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 10 1 -0.03 -0.36 -0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 11 1 0.16 -0.37 0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 13 1 0.03 -0.36 0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 14 1 -0.16 -0.37 -0.22 0.08 0.04 0.04 0.28 0.12 0.18 15 1 0.08 0.17 0.04 0.03 0.42 0.07 -0.19 0.02 0.08 16 1 -0.08 0.17 -0.04 0.03 -0.42 0.07 -0.19 -0.02 0.08 31 32 33 A A A Frequencies -- 1689.7275 1720.4320 3144.6682 Red. masses -- 6.6525 8.8678 1.0978 Frc consts -- 11.1910 15.4647 6.3964 IR Inten -- 3.8891 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 4 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 6 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 7 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 8 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 9 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 10 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 11 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 12 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 13 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 14 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 15 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 16 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 34 35 36 A A A Frequencies -- 3149.2076 3150.6737 3174.2084 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3834 6.5812 IR Inten -- 3.0262 0.7798 7.6407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.01 0.04 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.14 -0.12 0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 6 1 0.14 0.13 0.18 -0.18 -0.17 -0.24 0.03 0.03 0.04 7 1 0.04 -0.31 -0.02 -0.04 0.27 0.02 0.01 -0.05 -0.01 8 1 0.04 0.30 -0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 10 1 0.02 -0.02 0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 11 1 0.00 0.01 0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 13 1 0.02 0.03 0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 14 1 0.00 -0.02 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 15 1 -0.16 0.18 -0.52 -0.14 0.16 -0.46 0.00 0.00 -0.01 16 1 -0.16 -0.18 -0.53 0.13 0.15 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6055 3183.4706 3187.2234 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2884 IR Inten -- 12.3810 42.2199 18.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 2 6 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 0.03 0.02 0.03 0.03 0.02 0.04 0.00 0.00 0.00 5 1 0.33 -0.29 0.42 -0.35 0.31 -0.45 -0.04 0.04 -0.06 6 1 -0.33 -0.29 -0.42 -0.35 -0.31 -0.45 -0.04 -0.04 -0.06 7 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 0.01 8 1 -0.03 -0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 10 1 0.00 0.00 0.00 -0.05 0.05 -0.07 0.19 -0.18 0.29 11 1 0.00 -0.01 -0.02 0.01 0.02 0.04 -0.09 -0.28 -0.49 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 13 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 0.19 0.18 0.29 14 1 0.00 -0.01 0.03 0.01 -0.02 0.04 -0.09 0.28 -0.49 15 1 0.08 -0.08 0.26 -0.07 0.07 -0.22 -0.02 0.03 -0.06 16 1 -0.08 -0.08 -0.25 -0.07 -0.07 -0.22 -0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9113 3197.8791 3198.5646 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3561 6.3321 IR Inten -- 2.0984 4.4305 40.7825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 3 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 6 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 7 1 -0.05 0.46 0.07 -0.07 0.61 0.09 -0.04 0.36 0.05 8 1 0.05 0.45 -0.07 -0.06 -0.60 0.09 0.04 0.38 -0.06 9 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 10 1 0.14 -0.14 0.21 -0.05 0.04 -0.06 -0.18 0.18 -0.27 11 1 -0.05 -0.17 -0.29 0.01 0.03 0.06 0.06 0.19 0.34 12 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 13 1 -0.14 -0.14 -0.21 -0.04 -0.03 -0.05 0.18 0.18 0.27 14 1 0.05 -0.17 0.29 0.01 -0.02 0.04 -0.06 0.19 -0.34 15 1 0.07 -0.10 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.22 16 1 -0.07 -0.11 -0.25 -0.08 -0.13 -0.29 -0.06 -0.09 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38579 467.74397 735.37494 X 0.99964 -0.00005 0.02693 Y 0.00005 1.00000 0.00001 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37634 3.85840 2.45418 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.1 (Joules/Mol) 88.86832 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.87 354.85 391.92 560.57 607.30 (Kelvin) 728.02 905.88 986.19 1049.52 1175.09 1260.84 1318.17 1328.30 1350.23 1416.26 1427.98 1505.49 1566.10 1583.53 1584.24 1684.28 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.57 2431.14 2475.31 4524.47 4531.00 4533.11 4566.97 4567.54 4580.30 4585.70 4598.20 4601.03 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207901D-51 -51.682143 -119.002532 Total V=0 0.287549D+14 13.458711 30.989828 Vib (Bot) 0.527598D-64 -64.277697 -148.004867 Vib (Bot) 1 0.137808D+01 0.139275 0.320692 Vib (Bot) 2 0.792586D+00 -0.100953 -0.232454 Vib (Bot) 3 0.708618D+00 -0.149588 -0.344438 Vib (Bot) 4 0.460921D+00 -0.336373 -0.774528 Vib (Bot) 5 0.415324D+00 -0.381613 -0.878696 Vib (Bot) 6 0.323072D+00 -0.490700 -1.129879 Vib (V=0) 0.729721D+01 0.863157 1.987493 Vib (V=0) 1 0.196598D+01 0.293580 0.675992 Vib (V=0) 2 0.143712D+01 0.157493 0.362641 Vib (V=0) 3 0.136726D+01 0.135851 0.312809 Vib (V=0) 4 0.118004D+01 0.071895 0.165545 Vib (V=0) 5 0.115000D+01 0.060696 0.139758 Vib (V=0) 6 0.109529D+01 0.039531 0.091023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129757 11.811701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012212 0.000005623 -0.000000657 2 6 -0.000011426 -0.000005701 0.000006031 3 6 0.000006882 0.000009574 -0.000005257 4 6 -0.000008541 -0.000013835 0.000002741 5 1 0.000001555 -0.000000033 -0.000001844 6 1 -0.000001251 0.000000815 -0.000003483 7 1 0.000000020 0.000000624 0.000001822 8 1 0.000001374 -0.000004115 0.000000084 9 6 0.000003889 -0.000003866 0.000004493 10 1 0.000002855 0.000003862 -0.000001748 11 1 0.000001021 -0.000001156 0.000002749 12 6 -0.000003903 0.000003873 -0.000002239 13 1 -0.000003135 0.000000688 -0.000002446 14 1 0.000001548 -0.000002478 -0.000001816 15 1 -0.000003388 0.000006683 0.000000179 16 1 0.000000287 -0.000000557 0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013835 RMS 0.000004721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012188 RMS 0.000002487 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08802 0.00193 0.00925 0.01060 0.01070 Eigenvalues --- 0.01722 0.01735 0.01955 0.02129 0.02440 Eigenvalues --- 0.02494 0.03020 0.03046 0.04128 0.04423 Eigenvalues --- 0.04722 0.05125 0.05394 0.05919 0.05997 Eigenvalues --- 0.06648 0.06870 0.07815 0.08514 0.09745 Eigenvalues --- 0.11531 0.11641 0.15570 0.32361 0.32818 Eigenvalues --- 0.34601 0.34655 0.35413 0.36005 0.36026 Eigenvalues --- 0.36457 0.36883 0.37157 0.45610 0.60130 Eigenvalues --- 0.60573 0.72758 Eigenvectors required to have negative eigenvalues: R10 R5 D38 D40 D36 1 0.52839 0.52827 0.23852 -0.23847 0.18077 D34 R16 D25 D4 R6 1 -0.18073 -0.15921 -0.13370 0.13369 0.13316 Angle between quadratic step and forces= 72.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012781 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00001 0.00000 -0.00001 -0.00001 2.61134 R2 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R5 4.00498 0.00000 0.00000 -0.00015 -0.00015 4.00483 R6 4.51827 0.00000 0.00000 -0.00024 -0.00024 4.51803 R7 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R8 2.61132 0.00001 0.00000 0.00001 0.00001 2.61134 R9 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00470 0.00000 0.00000 0.00013 0.00013 4.00483 R11 4.51794 0.00000 0.00000 0.00009 0.00009 4.51803 R12 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R13 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R14 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R15 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.61333 0.00000 0.00000 -0.00001 -0.00001 2.61333 R17 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A2 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A3 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 A4 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A5 1.73373 0.00000 0.00000 0.00006 0.00006 1.73379 A6 2.20883 0.00000 0.00000 0.00010 0.00010 2.20893 A7 2.11624 0.00000 0.00000 -0.00009 -0.00009 2.11615 A8 1.77389 0.00000 0.00000 0.00003 0.00003 1.77392 A9 1.54192 0.00000 0.00000 -0.00006 -0.00006 1.54186 A10 2.00261 0.00000 0.00000 0.00003 0.00003 2.00265 A11 1.55111 0.00000 0.00000 -0.00004 -0.00004 1.55107 A12 1.26882 0.00000 0.00000 0.00003 0.00003 1.26885 A13 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A14 1.73375 0.00000 0.00000 0.00005 0.00005 1.73379 A15 2.20890 0.00000 0.00000 0.00002 0.00002 2.20893 A16 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A17 1.77395 0.00000 0.00000 -0.00003 -0.00003 1.77392 A18 1.54180 0.00000 0.00000 0.00007 0.00007 1.54186 A19 2.00263 0.00000 0.00000 0.00001 0.00001 2.00265 A20 1.55116 0.00000 0.00000 -0.00008 -0.00008 1.55107 A21 1.26901 0.00000 0.00000 -0.00016 -0.00016 1.26885 A22 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A23 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 A24 2.08820 0.00000 0.00000 0.00001 0.00001 2.08820 A25 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A26 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A27 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A28 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A29 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A30 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A31 1.58572 0.00000 0.00000 0.00006 0.00006 1.58578 A32 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A33 2.09452 0.00000 0.00000 0.00003 0.00003 2.09455 A34 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 2.95123 0.00000 0.00000 0.00003 0.00003 2.95126 D2 1.04315 0.00000 0.00000 -0.00006 -0.00006 1.04308 D3 0.98353 0.00000 0.00000 0.00000 0.00000 0.98353 D4 -0.60415 0.00000 0.00000 -0.00004 -0.00004 -0.60419 D5 -0.01124 0.00000 0.00000 0.00001 0.00001 -0.01123 D6 -1.91932 0.00000 0.00000 -0.00008 -0.00008 -1.91940 D7 -1.97893 0.00000 0.00000 -0.00002 -0.00002 -1.97895 D8 2.71657 0.00000 0.00000 -0.00006 -0.00006 2.71651 D9 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D10 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D11 2.96452 0.00000 0.00000 0.00015 0.00015 2.96467 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 -0.90458 0.00000 0.00000 -0.00017 -0.00017 -0.90475 D14 1.23367 0.00000 0.00000 -0.00011 -0.00011 1.23356 D15 -3.05913 0.00000 0.00000 -0.00023 -0.00023 -3.05936 D16 -0.92088 0.00000 0.00000 -0.00017 -0.00017 -0.92105 D17 1.21614 -0.00001 0.00000 -0.00026 -0.00026 1.21588 D18 -2.92880 0.00000 0.00000 -0.00020 -0.00020 -2.92900 D19 -2.95129 0.00000 0.00000 0.00003 0.00003 -2.95126 D20 0.01108 0.00000 0.00000 0.00015 0.00015 0.01123 D21 -1.04312 0.00000 0.00000 0.00004 0.00004 -1.04308 D22 1.91924 0.00000 0.00000 0.00016 0.00016 1.91940 D23 -0.98371 0.00000 0.00000 0.00017 0.00017 -0.98353 D24 1.97866 0.00000 0.00000 0.00029 0.00029 1.97895 D25 0.60422 0.00000 0.00000 -0.00004 -0.00004 0.60419 D26 -2.71660 0.00000 0.00000 0.00008 0.00008 -2.71651 D27 -1.23333 0.00000 0.00000 -0.00023 -0.00023 -1.23356 D28 0.90499 0.00000 0.00000 -0.00024 -0.00024 0.90475 D29 0.92126 0.00000 0.00000 -0.00021 -0.00021 0.92105 D30 3.05958 0.00000 0.00000 -0.00022 -0.00022 3.05936 D31 2.92922 0.00000 0.00000 -0.00022 -0.00022 2.92900 D32 -1.21566 0.00000 0.00000 -0.00023 -0.00023 -1.21588 D33 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D34 1.78545 0.00000 0.00000 0.00017 0.00017 1.78562 D35 -1.80092 0.00000 0.00000 0.00015 0.00015 -1.80077 D36 -1.78589 0.00000 0.00000 0.00027 0.00027 -1.78562 D37 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D38 2.69662 0.00000 0.00000 0.00017 0.00017 2.69679 D39 1.80055 0.00000 0.00000 0.00022 0.00022 1.80077 D40 -2.69694 0.00000 0.00000 0.00014 0.00014 -2.69679 D41 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-4.142546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,13) 2.391 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R11 R(3,10) 2.3908 -DE/DX = 0.0 ! ! R12 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R16 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1839 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6455 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3928 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9976 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3354 -DE/DX = 0.0 ! ! A6 A(1,2,13) 126.5567 -DE/DX = 0.0 ! ! A7 A(1,2,15) 121.2513 -DE/DX = 0.0 ! ! A8 A(8,2,12) 101.6364 -DE/DX = 0.0 ! ! A9 A(8,2,13) 88.3455 -DE/DX = 0.0 ! ! A10 A(8,2,15) 114.7412 -DE/DX = 0.0 ! ! A11 A(12,2,15) 88.872 -DE/DX = 0.0 ! ! A12 A(13,2,15) 72.6981 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.9984 -DE/DX = 0.0 ! ! A14 A(4,3,9) 99.3363 -DE/DX = 0.0 ! ! A15 A(4,3,10) 126.5608 -DE/DX = 0.0 ! ! A16 A(4,3,16) 121.2464 -DE/DX = 0.0 ! ! A17 A(7,3,9) 101.6398 -DE/DX = 0.0 ! ! A18 A(7,3,10) 88.3384 -DE/DX = 0.0 ! ! A19 A(7,3,16) 114.7424 -DE/DX = 0.0 ! ! A20 A(9,3,16) 88.8748 -DE/DX = 0.0 ! ! A21 A(10,3,16) 72.7092 -DE/DX = 0.0 ! ! A22 A(1,4,3) 121.1844 -DE/DX = 0.0 ! ! A23 A(1,4,6) 118.3922 -DE/DX = 0.0 ! ! A24 A(3,4,6) 119.6448 -DE/DX = 0.0 ! ! A25 A(3,9,11) 90.8595 -DE/DX = 0.0 ! ! A26 A(3,9,12) 109.9421 -DE/DX = 0.0 ! ! A27 A(10,9,11) 115.2782 -DE/DX = 0.0 ! ! A28 A(10,9,12) 119.9905 -DE/DX = 0.0 ! ! A29 A(11,9,12) 120.009 -DE/DX = 0.0 ! ! A30 A(2,12,9) 109.9407 -DE/DX = 0.0 ! ! A31 A(2,12,14) 90.8551 -DE/DX = 0.0 ! ! A32 A(9,12,13) 119.9922 -DE/DX = 0.0 ! ! A33 A(9,12,14) 120.0074 -DE/DX = 0.0 ! ! A34 A(13,12,14) 115.2796 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0928 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7679 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 56.3523 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -34.6152 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) -0.6439 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -109.9689 -DE/DX = 0.0 ! ! D7 D(5,1,2,13) -113.3845 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) 155.648 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0076 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.8636 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.8542 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0018 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -51.8285 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) 70.6839 -DE/DX = 0.0 ! ! D15 D(8,2,12,9) -175.2752 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7628 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6798 -DE/DX = 0.0 ! ! D18 D(15,2,12,14) -167.8078 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -169.0964 -DE/DX = 0.0 ! ! D20 D(7,3,4,6) 0.6346 -DE/DX = 0.0 ! ! D21 D(9,3,4,1) -59.7664 -DE/DX = 0.0 ! ! D22 D(9,3,4,6) 109.9646 -DE/DX = 0.0 ! ! D23 D(10,3,4,1) -56.3623 -DE/DX = 0.0 ! ! D24 D(10,3,4,6) 113.3687 -DE/DX = 0.0 ! ! D25 D(16,3,4,1) 34.6195 -DE/DX = 0.0 ! ! D26 D(16,3,4,6) -155.6495 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6645 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8519 -DE/DX = 0.0 ! ! D29 D(7,3,9,11) 52.7845 -DE/DX = 0.0 ! ! D30 D(7,3,9,12) 175.3009 -DE/DX = 0.0 ! ! D31 D(16,3,9,11) 167.8317 -DE/DX = 0.0 ! ! D32 D(16,3,9,12) -69.6519 -DE/DX = 0.0 ! ! D33 D(3,9,12,2) -0.0142 -DE/DX = 0.0 ! ! D34 D(3,9,12,13) 102.2986 -DE/DX = 0.0 ! ! D35 D(3,9,12,14) -103.1852 -DE/DX = 0.0 ! ! D36 D(10,9,12,2) -102.324 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -0.0112 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 154.505 -DE/DX = 0.0 ! ! D39 D(11,9,12,2) 103.1641 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -154.5231 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-280|Freq|RAM1|ZDO|C6H10|LL4010|03-Dec-2012|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Requir ed||0,1|C,0.9942470542,1.389687718,0.5517677499|C,2.2758690812,1.08122 43754,0.9663082963|C,1.3296406356,3.7466329577,0.9929397512|C,0.526776 3966,2.7065987959,0.5648560413|H,0.2714820302,0.5789706179,0.366283975 9|H,-0.5465101974,2.8833402289,0.3891549741|H,0.8948944756,4.740856681 9,1.1663403598|H,2.5663040104,0.0325435999,1.1194698955|C,1.7097427865 ,3.0948794417,2.9732731938|H,2.4146871931,3.9274984509,3.1156361611|H, 0.6694182907,3.3061577589,3.260138507|C,2.1726054417,1.7917868546,2.96 03122982|H,3.2457096346,1.5879757567,3.0921804377|H,1.5004423265,0.966 6513557,3.2369817486|H,3.1153677261,1.7703179893,0.7872560773|H,2.4145 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 12:38:27 2012.