Entering Link 1 = C:\G09W\l1.exe PID= 3200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 17-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Project3\prototyp e_ts_am1.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; ------------ prototype_ts ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.77027 0.64865 0. C -1.05365 -0.46692 -0.00189 H -1.31368 1.6475 0.00172 H 0.04462 -0.46692 -0.00187 H -1.51024 -1.46577 -0.00361 C -3.31027 0.64865 0. C -4.02689 -0.46692 -0.00189 H -3.76686 1.6475 0.00167 H -5.12516 -0.46692 -0.00191 H -3.5703 -1.46577 -0.00356 C -3.1863 -1.18931 -1.75119 C -1.86077 -1.16202 -1.73414 H -3.76131 -2.12423 -1.71275 H -3.79814 -0.27885 -1.80488 H -1.28577 -0.2271 -1.77257 H -1.24893 -2.07249 -1.68046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.0356 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0983 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.0335 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.8019 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.7916 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3259 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.0871 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.0709 calculate D2E/DX2 analytically ! ! R16 R(7,14) 1.8271 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.8106 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.718 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.7159 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(3,1,15) 107.0785 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 103.7694 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 122.7159 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 122.718 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 94.2604 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 114.5661 calculate D2E/DX2 analytically ! ! A10 A(4,2,12) 113.3858 calculate D2E/DX2 analytically ! ! A11 A(4,2,15) 97.4025 calculate D2E/DX2 analytically ! ! A12 A(5,2,15) 93.7816 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 122.7159 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 114.5661 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 103.5185 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 122.718 calculate D2E/DX2 analytically ! ! A17 A(8,6,14) 107.9573 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 122.7159 calculate D2E/DX2 analytically ! ! A19 A(6,7,10) 122.718 calculate D2E/DX2 analytically ! ! A20 A(6,7,11) 94.3193 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 114.5661 calculate D2E/DX2 analytically ! ! A22 A(9,7,11) 113.9475 calculate D2E/DX2 analytically ! ! A23 A(9,7,14) 97.1911 calculate D2E/DX2 analytically ! ! A24 A(10,7,14) 92.2964 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 112.8147 calculate D2E/DX2 analytically ! ! A26 A(7,11,13) 93.145 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 101.6983 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 74.0491 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 93.1882 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 122.716 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A33 A(2,12,11) 114.5054 calculate D2E/DX2 analytically ! ! A34 A(2,12,16) 91.1811 calculate D2E/DX2 analytically ! ! A35 A(5,12,11) 101.8018 calculate D2E/DX2 analytically ! ! A36 A(5,12,15) 94.3406 calculate D2E/DX2 analytically ! ! A37 A(5,12,16) 72.7368 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 122.716 calculate D2E/DX2 analytically ! ! A39 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A40 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! A41 A(6,14,11) 101.2976 calculate D2E/DX2 analytically ! ! A42 A(1,15,12) 102.1897 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -121.3943 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -179.9988 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 0.0016 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) 58.607 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -179.9987 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -62.705 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -179.9987 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0025 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 117.2963 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,7) 63.6108 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,8) -116.388 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 0.9058 calculate D2E/DX2 analytically ! ! D16 D(3,1,15,12) -174.3518 calculate D2E/DX2 analytically ! ! D17 D(6,1,15,12) -52.8128 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,11) -52.3885 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,16) -179.5121 calculate D2E/DX2 analytically ! ! D20 D(4,2,12,11) 179.0984 calculate D2E/DX2 analytically ! ! D21 D(4,2,12,16) 51.9749 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) -179.9988 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) 0.0016 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,11) -57.8361 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) -179.9998 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,11) 122.1625 calculate D2E/DX2 analytically ! ! D28 D(1,6,14,11) 50.7779 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,11) 172.6081 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) 50.3217 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,13) 177.9362 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) 179.1222 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,13) -53.2632 calculate D2E/DX2 analytically ! ! D34 D(7,11,12,2) 1.2885 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,5) 33.0057 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -70.063 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 109.9375 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,2) -30.2164 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,5) 1.5008 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) -101.5679 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,16) 78.4326 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,2) -108.6474 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,5) -76.9301 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,15) -179.9989 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,16) 0.0017 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,2) 71.3513 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,5) 103.0686 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,16) -179.9996 calculate D2E/DX2 analytically ! ! D50 D(10,11,14,6) 41.9492 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,6) -64.1411 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,6) 115.8577 calculate D2E/DX2 analytically ! ! D53 D(5,12,15,1) -40.8213 calculate D2E/DX2 analytically ! ! D54 D(11,12,15,1) 66.1893 calculate D2E/DX2 analytically ! ! D55 D(16,12,15,1) -113.8112 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 -1.770270 0.648649 0.000000 2 6 0 -1.053647 -0.466923 -0.001893 3 1 0 -1.313676 1.647498 0.001717 4 1 0 0.044620 -0.466923 -0.001874 5 1 0 -1.510241 -1.465773 -0.003613 6 6 0 -3.310270 0.648649 0.000000 7 6 0 -4.026894 -0.466923 -0.001893 8 1 0 -3.766865 1.647498 0.001673 9 1 0 -5.125161 -0.466923 -0.001912 10 1 0 -3.570299 -1.465773 -0.003561 11 6 0 -3.186299 -1.189312 -1.751191 12 6 0 -1.860773 -1.162023 -1.734140 13 1 0 -3.761306 -2.124234 -1.712746 14 1 0 -3.798143 -0.278847 -1.804882 15 1 0 -1.285766 -0.227101 -1.772567 16 1 0 -1.248929 -2.072489 -1.680455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098263 2.130353 0.000000 4 H 2.130336 1.098267 2.513117 0.000000 5 H 2.130353 1.098263 3.119474 1.848052 0.000000 6 C 1.540000 2.517311 2.232508 3.535505 2.776850 7 C 2.517311 2.973247 3.439817 4.071514 2.707627 8 H 2.232508 3.439817 2.453189 4.358693 3.845105 9 H 3.535505 4.071514 4.358693 5.169781 3.750379 10 H 2.776850 2.707627 3.845105 3.750379 2.060058 11 C 2.906873 2.851333 3.824513 3.744435 2.437135 12 C 2.508778 2.033543 3.347525 2.667290 1.791608 13 H 3.819241 3.606261 4.812093 4.489859 2.902068 14 H 2.868818 3.289134 3.625904 4.248886 3.144496 15 H 2.035602 1.801855 2.581276 2.227734 2.171150 16 H 3.240419 2.330998 4.083160 2.658711 1.802273 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 11 C 2.541681 2.070868 3.384831 2.709430 1.810552 12 C 2.896000 2.859358 3.813088 3.760320 2.451458 13 H 3.290260 2.396714 4.143094 2.744765 1.841567 14 H 2.087071 1.827148 2.641103 2.246564 2.169207 15 H 2.829761 3.272092 3.580209 4.234818 3.143689 16 H 3.804950 3.621119 4.796651 4.518907 2.927258 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098266 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098266 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119475 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742322 -1.181708 -0.224391 2 6 0 -1.473416 -0.360221 0.516362 3 1 0 -1.185763 -1.938034 -0.885839 4 1 0 -2.571484 -0.381011 0.518159 5 1 0 -1.029976 0.396107 1.177807 6 6 0 0.797400 -1.152575 -0.226891 7 6 0 1.499296 -0.303974 0.511535 8 1 0 1.266984 -1.891596 -0.889854 9 1 0 2.597364 -0.283185 0.509738 10 1 0 1.029712 0.435044 1.174502 11 6 0 0.625311 1.381745 -0.314899 12 6 0 -0.699384 1.324950 -0.318127 13 1 0 1.188531 2.065860 0.333915 14 1 0 1.248199 0.748487 -0.960792 15 1 0 -1.262604 0.640823 -0.966929 16 1 0 -1.322272 1.958212 0.327761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4574682 4.2255596 2.5339094 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9032579370 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.214571009519 A.U. after 13 cycles Convg = 0.8342D-08 -V/T = 1.0100 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.19D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.61D-02 LinEq1: Iter= 2 NonCon= 48 RMS=4.80D-04 Max=4.55D-03 LinEq1: Iter= 3 NonCon= 48 RMS=8.32D-05 Max=6.95D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=9.66D-05 LinEq1: Iter= 5 NonCon= 14 RMS=1.97D-06 Max=1.13D-05 LinEq1: Iter= 6 NonCon= 0 RMS=2.41D-07 Max=1.55D-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 -- -1.41680 -1.17013 -1.15913 -0.86916 -0.81874 Alpha occ. eigenvalues -- -0.68329 -0.62154 -0.60292 -0.55541 -0.51838 Alpha occ. eigenvalues -- -0.51428 -0.46750 -0.44478 -0.42998 -0.41587 Alpha occ. eigenvalues -- -0.32800 -0.32416 Alpha virt. eigenvalues -- 0.02770 0.04811 0.09765 0.13544 0.14468 Alpha virt. eigenvalues -- 0.15094 0.15674 0.16344 0.16536 0.18398 Alpha virt. eigenvalues -- 0.18960 0.19186 0.20526 0.20621 0.20776 Alpha virt. eigenvalues -- 0.21755 0.22118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177657 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.185526 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.873739 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885210 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865695 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174030 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.188004 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874012 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.885561 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867271 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.255245 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.252787 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895625 0.000000 0.000000 0.000000 14 H 0.000000 0.863401 0.000000 0.000000 15 H 0.000000 0.000000 0.860837 0.000000 16 H 0.000000 0.000000 0.000000 0.895401 Mulliken atomic charges: 1 1 C -0.177657 2 C -0.185526 3 H 0.126261 4 H 0.114790 5 H 0.134305 6 C -0.174030 7 C -0.188004 8 H 0.125988 9 H 0.114439 10 H 0.132729 11 C -0.255245 12 C -0.252787 13 H 0.104375 14 H 0.136599 15 H 0.139163 16 H 0.104599 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051395 2 C 0.063569 6 C -0.048042 7 C 0.059164 11 C -0.014271 12 C -0.009025 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.177657 2 C -0.185526 3 H 0.126261 4 H 0.114790 5 H 0.134305 6 C -0.174030 7 C -0.188004 8 H 0.125988 9 H 0.114439 10 H 0.132729 11 C -0.255245 12 C -0.252787 13 H 0.104375 14 H 0.136599 15 H 0.139163 16 H 0.104599 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.051395 2 C 0.063569 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.048042 7 C 0.059164 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.014271 12 C -0.009025 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= -0.0351 Y= 0.0928 Z= 0.3450 Tot= 0.3590 N-N= 1.449032579370D+02 E-N=-2.452218447375D+02 KE=-2.147540382394D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.192 0.916 41.013 -0.373 14.624 23.752 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 -0.086583947 0.038289177 0.031096404 2 6 0.029392270 0.001310046 0.055770075 3 1 -0.001536837 0.000231668 -0.000085999 4 1 0.001711470 0.000807223 0.000637684 5 1 0.004024804 -0.008958166 0.036878044 6 6 0.085301812 0.035242331 0.027257141 7 6 -0.028197781 0.000918614 0.050729930 8 1 0.001555643 0.000184206 -0.000113758 9 1 -0.001422061 0.000786021 0.000309351 10 1 -0.004487704 -0.008334988 0.033917292 11 6 -0.010398523 -0.023134146 -0.061150823 12 6 0.009549757 -0.024031651 -0.065612019 13 1 -0.000206973 -0.006200066 -0.010699866 14 1 -0.003142403 0.000033958 -0.040645707 15 1 0.003646386 0.000543913 -0.044793253 16 1 0.000794086 -0.007688141 -0.013494496 ------------------------------------------------------------------- Cartesian Forces: Max 0.086583947 RMS 0.029818142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059815218 RMS 0.011526939 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 --- 0.00193 0.00329 0.00719 0.01091 0.01157 Eigenvalues --- 0.01495 0.01573 0.01637 0.01661 0.01992 Eigenvalues --- 0.02261 0.02569 0.02649 0.02938 0.03355 Eigenvalues --- 0.03885 0.04105 0.04309 0.04776 0.05056 Eigenvalues --- 0.06778 0.06858 0.06912 0.07237 0.07786 Eigenvalues --- 0.08722 0.09514 0.10418 0.24889 0.25883 Eigenvalues --- 0.28383 0.29858 0.30748 0.36176 0.36325 Eigenvalues --- 0.36539 0.36735 0.36830 0.36985 0.63238 Eigenvalues --- 0.67659 0.77159 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 D40 1 -0.34350 -0.27723 -0.26676 0.23279 -0.21578 A12 D44 D36 A36 D49 1 0.20157 -0.19679 -0.19414 0.18124 0.17683 RFO step: Lambda0=1.140544530D-02 Lambda=-8.13431422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.02166275 RMS(Int)= 0.00067078 Iteration 2 RMS(Cart)= 0.00049719 RMS(Int)= 0.00037904 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00037904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.02630 0.00000 0.01802 0.01753 2.52315 R2 2.07542 -0.00043 0.00000 0.00135 0.00135 2.07676 R3 2.91018 -0.05982 0.00000 -0.07570 -0.07581 2.83437 R4 3.84673 0.03637 0.00000 0.13111 0.13125 3.97798 R5 2.07542 0.00171 0.00000 0.00162 0.00162 2.07704 R6 2.07542 0.00994 0.00000 0.00097 0.00136 2.07678 R7 3.84284 0.03398 0.00000 -0.04190 -0.04248 3.80036 R8 3.40501 0.02829 0.00000 0.06205 0.06262 3.46764 R9 3.38565 0.03606 0.00000 0.09122 0.09105 3.47670 R10 2.50562 0.02562 0.00000 0.01711 0.01668 2.52230 R11 2.07542 -0.00048 0.00000 0.00159 0.00159 2.07700 R12 3.94399 0.03372 0.00000 0.10541 0.10542 4.04941 R13 2.07542 0.00142 0.00000 0.00077 0.00077 2.07619 R14 2.07542 0.00949 0.00000 0.00132 0.00162 2.07703 R15 3.91337 0.03091 0.00000 -0.02548 -0.02590 3.88747 R16 3.45281 0.02515 0.00000 0.06733 0.06771 3.52052 R17 3.42145 0.03341 0.00000 0.08693 0.08692 3.50837 R18 2.50562 0.02080 0.00000 0.01733 0.01744 2.52306 R19 2.07542 0.00501 0.00000 0.00151 0.00151 2.07693 R20 2.07542 0.00855 0.00000 -0.00203 -0.00178 2.07363 R21 2.07542 0.00965 0.00000 -0.00275 -0.00228 2.07314 R22 2.07542 0.00616 0.00000 0.00227 0.00227 2.07769 A1 2.14183 -0.00079 0.00000 -0.01190 -0.01210 2.12973 A2 2.14180 0.00628 0.00000 -0.00181 -0.00220 2.13960 A3 1.99956 -0.00550 0.00000 0.01371 0.01367 2.01322 A4 1.86887 0.00050 0.00000 -0.03084 -0.03059 1.83828 A5 1.81112 0.00496 0.00000 0.01076 0.01018 1.82130 A6 2.14180 0.00030 0.00000 -0.00757 -0.00772 2.13408 A7 2.14183 0.00257 0.00000 0.01160 0.01038 2.15221 A8 1.64515 0.00115 0.00000 0.02418 0.02451 1.66966 A9 1.99956 -0.00288 0.00000 -0.00403 -0.00413 1.99543 A10 1.97896 -0.00222 0.00000 -0.03355 -0.03394 1.94501 A11 1.69999 0.00067 0.00000 -0.04867 -0.04824 1.65175 A12 1.63680 0.00082 0.00000 0.06363 0.06323 1.70003 A13 2.14180 0.00681 0.00000 -0.00129 -0.00167 2.14013 A14 1.99956 -0.00595 0.00000 0.01297 0.01297 2.01252 A15 1.80674 0.00599 0.00000 -0.00048 -0.00093 1.80581 A16 2.14183 -0.00086 0.00000 -0.01167 -0.01179 2.13004 A17 1.88421 0.00015 0.00000 -0.02535 -0.02520 1.85901 A18 2.14180 0.00032 0.00000 -0.00521 -0.00533 2.13647 A19 2.14183 0.00232 0.00000 0.00877 0.00798 2.14982 A20 1.64618 0.00139 0.00000 0.01663 0.01674 1.66292 A21 1.99956 -0.00264 0.00000 -0.00356 -0.00350 1.99605 A22 1.98876 -0.00268 0.00000 -0.02926 -0.02950 1.95926 A23 1.69630 0.00027 0.00000 -0.03651 -0.03617 1.66014 A24 1.61088 0.00122 0.00000 0.05391 0.05361 1.66448 A25 1.96899 -0.00671 0.00000 -0.00464 -0.00490 1.96409 A26 1.62569 0.00536 0.00000 0.01060 0.01059 1.63628 A27 1.77497 -0.00190 0.00000 -0.01179 -0.01112 1.76385 A28 1.29240 0.00543 0.00000 0.01208 0.01182 1.30422 A29 1.62644 -0.00266 0.00000 0.04572 0.04539 1.67183 A30 2.14180 0.00378 0.00000 -0.00756 -0.00770 2.13410 A31 2.14183 -0.00933 0.00000 0.00078 -0.00010 2.14173 A32 1.99956 0.00555 0.00000 0.00678 0.00661 2.00616 A33 1.99850 -0.00764 0.00000 -0.01039 -0.01083 1.98767 A34 1.59141 0.00666 0.00000 0.02317 0.02333 1.61474 A35 1.77678 -0.00205 0.00000 -0.01369 -0.01271 1.76407 A36 1.64655 -0.00305 0.00000 0.05052 0.05001 1.69656 A37 1.26950 0.00645 0.00000 0.02066 0.02027 1.28977 A38 2.14180 -0.00928 0.00000 0.00109 0.00008 2.14188 A39 2.14183 0.00334 0.00000 -0.00924 -0.00951 2.13232 A40 1.99956 0.00594 0.00000 0.00814 0.00756 2.00712 A41 1.76798 0.00512 0.00000 -0.04321 -0.04289 1.72508 A42 1.78355 0.00482 0.00000 -0.05641 -0.05570 1.72785 D1 0.00000 0.00128 0.00000 0.00899 0.00886 0.00886 D2 -3.14159 -0.00094 0.00000 -0.05220 -0.05268 3.08891 D3 -2.11873 0.00306 0.00000 0.03632 0.03654 -2.08219 D4 -3.14157 0.00296 0.00000 -0.03135 -0.03123 3.11039 D5 0.00003 0.00073 0.00000 -0.09254 -0.09277 -0.09274 D6 1.02289 0.00474 0.00000 -0.00402 -0.00355 1.01934 D7 0.00000 0.00007 0.00000 0.00072 0.00068 0.00068 D8 -3.14157 -0.00168 0.00000 0.03369 0.03396 -3.10761 D9 -1.09441 -0.00069 0.00000 0.00926 0.00934 -1.08507 D10 -3.14157 0.00162 0.00000 -0.03659 -0.03692 3.10469 D11 0.00004 -0.00013 0.00000 -0.00362 -0.00365 -0.00360 D12 2.04721 0.00086 0.00000 -0.02805 -0.02827 2.01894 D13 1.11022 0.00063 0.00000 -0.01300 -0.01320 1.09702 D14 -2.03135 -0.00112 0.00000 0.01997 0.02008 -2.01127 D15 0.01581 -0.00013 0.00000 -0.00446 -0.00454 0.01127 D16 -3.04301 -0.00191 0.00000 -0.02148 -0.02140 -3.06441 D17 -0.92176 -0.00545 0.00000 -0.01491 -0.01521 -0.93697 D18 -0.91435 0.00541 0.00000 0.01298 0.01240 -0.90195 D19 -3.13308 0.00047 0.00000 0.01394 0.01385 -3.11923 D20 3.12586 0.00533 0.00000 0.02182 0.02164 -3.13569 D21 0.90713 0.00039 0.00000 0.02278 0.02309 0.93023 D22 -3.14157 -0.00313 0.00000 0.03452 0.03450 -3.10707 D23 0.00003 -0.00105 0.00000 0.08113 0.08124 0.08126 D24 -1.00943 -0.00530 0.00000 0.00772 0.00743 -1.00201 D25 0.00000 -0.00124 0.00000 -0.00112 -0.00099 -0.00100 D26 -3.14159 0.00084 0.00000 0.04549 0.04575 -3.09584 D27 2.13214 -0.00341 0.00000 -0.02792 -0.02806 2.10407 D28 0.88624 0.00579 0.00000 0.02523 0.02519 0.91143 D29 3.01258 0.00215 0.00000 0.02771 0.02764 3.04022 D30 0.87828 -0.00522 0.00000 -0.00209 -0.00168 0.87660 D31 3.10557 -0.00043 0.00000 -0.00655 -0.00644 3.09913 D32 3.12627 -0.00519 0.00000 -0.01105 -0.01088 3.11539 D33 -0.92962 -0.00040 0.00000 -0.01552 -0.01565 -0.94527 D34 0.02249 -0.00030 0.00000 -0.00733 -0.00729 0.01520 D35 0.57606 -0.00180 0.00000 -0.00610 -0.00656 0.56949 D36 -1.22283 0.00682 0.00000 -0.05960 -0.05984 -1.28267 D37 1.91877 0.00484 0.00000 0.00952 0.00917 1.92794 D38 -0.52738 0.00101 0.00000 -0.00627 -0.00578 -0.53315 D39 0.02619 -0.00049 0.00000 -0.00505 -0.00505 0.02114 D40 -1.77269 0.00813 0.00000 -0.05854 -0.05833 -1.83102 D41 1.36891 0.00615 0.00000 0.01057 0.01068 1.37959 D42 -1.89625 -0.00459 0.00000 -0.01283 -0.01246 -1.90871 D43 -1.34268 -0.00609 0.00000 -0.01161 -0.01173 -1.35442 D44 -3.14157 0.00253 0.00000 -0.06510 -0.06501 3.07660 D45 0.00003 0.00055 0.00000 0.00402 0.00400 0.00403 D46 1.24532 -0.00681 0.00000 0.04233 0.04264 1.28796 D47 1.79889 -0.00831 0.00000 0.04355 0.04337 1.84225 D48 0.00000 0.00031 0.00000 -0.00995 -0.00991 -0.00991 D49 -3.14159 -0.00166 0.00000 0.05917 0.05910 -3.08248 D50 0.73215 -0.00061 0.00000 -0.01775 -0.01680 0.71535 D51 -1.11947 0.00578 0.00000 -0.03494 -0.03471 -1.15418 D52 2.02210 0.00374 0.00000 0.01608 0.01667 2.03877 D53 -0.71247 0.00054 0.00000 0.01218 0.01103 -0.70144 D54 1.15522 -0.00664 0.00000 0.03089 0.03075 1.18597 D55 -1.98638 -0.00481 0.00000 -0.03305 -0.03370 -2.02008 Item Value Threshold Converged? Maximum Force 0.059815 0.000450 NO RMS Force 0.011527 0.000300 NO Maximum Displacement 0.105195 0.001800 NO RMS Displacement 0.021659 0.001200 NO Predicted change in Energy=-1.851272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793108 0.654226 0.020611 2 6 0 -1.073489 -0.470064 -0.008684 3 1 0 -1.323064 1.647519 0.007336 4 1 0 0.025185 -0.463028 -0.039327 5 1 0 -1.518321 -1.473160 0.052054 6 6 0 -3.292988 0.653561 0.023072 7 6 0 -4.012050 -0.470632 -0.003078 8 1 0 -3.763310 1.646918 0.014915 9 1 0 -5.110302 -0.466624 -0.033187 10 1 0 -3.563449 -1.472809 0.046509 11 6 0 -3.187331 -1.182241 -1.748173 12 6 0 -1.852505 -1.159582 -1.729750 13 1 0 -3.758804 -2.120636 -1.720366 14 1 0 -3.794613 -0.273192 -1.842761 15 1 0 -1.273904 -0.231605 -1.817047 16 1 0 -1.251866 -2.079601 -1.689461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335192 0.000000 3 H 1.098976 2.132299 0.000000 4 H 2.134957 1.099124 2.504867 0.000000 5 H 2.145289 1.098984 3.127100 1.846924 0.000000 6 C 1.499882 2.487914 2.206536 3.501562 2.770058 7 C 2.487884 2.938566 3.423056 4.037405 2.688268 8 H 2.206165 3.423055 2.440257 4.336762 3.843987 9 H 3.501853 4.036889 4.337558 5.135492 3.731315 10 H 2.767500 2.684855 3.841524 3.728984 2.045136 11 C 2.906039 2.828665 3.816391 3.709135 2.472053 12 C 2.521347 2.011062 3.343291 2.620771 1.839792 13 H 3.820317 3.586803 4.807991 4.460059 2.929243 14 H 2.887608 3.287417 3.636006 4.228389 3.195583 15 H 2.105055 1.834994 2.619522 2.213928 2.257151 16 H 3.269725 2.333975 4.095804 2.639528 1.863234 6 7 8 9 10 6 C 0.000000 7 C 1.334745 0.000000 8 H 1.099103 2.132185 0.000000 9 H 2.135558 1.098672 2.506743 0.000000 10 H 2.143630 1.099118 3.126282 1.847029 0.000000 11 C 2.553163 2.057160 3.382953 2.674155 1.856551 12 C 2.904284 2.849506 3.817260 3.737881 2.486069 13 H 3.309491 2.394938 4.147974 2.721925 1.892008 14 H 2.142856 1.862979 2.671846 2.245664 2.249858 15 H 2.871630 3.293184 3.616915 4.237374 3.202412 16 H 3.816952 3.612656 4.806162 4.498051 2.953845 11 12 13 14 15 11 C 0.000000 12 C 1.335145 0.000000 13 H 1.099063 2.134874 0.000000 14 H 1.097319 2.137813 1.851840 0.000000 15 H 2.137675 1.097060 3.122901 2.521184 0.000000 16 H 2.134180 1.099466 2.507464 3.122848 1.852526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668972 -1.223253 -0.219515 2 6 0 -1.437174 -0.412120 0.511694 3 1 0 -1.095717 -1.981315 -0.891066 4 1 0 -2.534811 -0.464023 0.487773 5 1 0 -1.033968 0.320063 1.225206 6 6 0 0.828177 -1.132808 -0.222138 7 6 0 1.496105 -0.235989 0.506649 8 1 0 1.340263 -1.836903 -0.892993 9 1 0 2.591175 -0.151841 0.477972 10 1 0 1.007108 0.448383 1.214165 11 6 0 0.566741 1.405249 -0.314646 12 6 0 -0.763809 1.294623 -0.311701 13 1 0 1.097729 2.119022 0.330738 14 1 0 1.208148 0.829762 -0.994000 15 1 0 -1.304933 0.627795 -0.994391 16 1 0 -1.401405 1.914846 0.334534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4321973 4.2922831 2.5513629 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9233735608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.195984491712 A.U. after 13 cycles Convg = 0.5989D-08 -V/T = 1.0091 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 -0.067442167 0.030895302 0.027261850 2 6 0.024530436 0.000876704 0.049661276 3 1 -0.000669990 0.000288159 -0.000031576 4 1 0.001260827 0.000886695 0.000576570 5 1 0.003578763 -0.006444163 0.032978957 6 6 0.066104619 0.028493381 0.024105017 7 6 -0.023761809 0.000418657 0.045190516 8 1 0.000663387 0.000228560 -0.000121470 9 1 -0.001028270 0.000898503 0.000247682 10 1 -0.004083439 -0.006027835 0.030486287 11 6 -0.007642660 -0.019643023 -0.054591998 12 6 0.007305971 -0.021078259 -0.058449420 13 1 0.000213743 -0.004667289 -0.008750826 14 1 -0.002472556 0.000064705 -0.036991434 15 1 0.003278955 0.000564543 -0.040623169 16 1 0.000164191 -0.005754639 -0.010948263 ------------------------------------------------------------------- Cartesian Forces: Max 0.067442167 RMS 0.025182855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044877670 RMS 0.009612438 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 --- -0.00233 0.00330 0.00719 0.01091 0.01158 Eigenvalues --- 0.01497 0.01575 0.01635 0.01658 0.01991 Eigenvalues --- 0.02283 0.02576 0.02648 0.02936 0.03354 Eigenvalues --- 0.03883 0.04129 0.04306 0.04789 0.05090 Eigenvalues --- 0.06793 0.06872 0.06899 0.07232 0.07795 Eigenvalues --- 0.08715 0.09491 0.10407 0.25002 0.25847 Eigenvalues --- 0.28353 0.29832 0.30727 0.36175 0.36324 Eigenvalues --- 0.36539 0.36734 0.36828 0.36987 0.63216 Eigenvalues --- 0.67599 0.77045 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 D40 1 -0.34967 -0.28394 -0.26717 0.23225 -0.21316 A12 D36 D44 A36 D49 1 0.21001 -0.19599 -0.19522 0.18788 0.18261 RFO step: Lambda0=8.934956852D-03 Lambda=-6.61823362D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.02085393 RMS(Int)= 0.00059140 Iteration 2 RMS(Cart)= 0.00042535 RMS(Int)= 0.00033730 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00033730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52315 0.02096 0.00000 0.01693 0.01647 2.53962 R2 2.07676 -0.00003 0.00000 0.00113 0.00113 2.07790 R3 2.83437 -0.04488 0.00000 -0.06084 -0.06090 2.77347 R4 3.97798 0.03152 0.00000 0.12693 0.12698 4.10496 R5 2.07704 0.00125 0.00000 0.00115 0.00115 2.07819 R6 2.07678 0.00741 0.00000 -0.00001 0.00035 2.07713 R7 3.80036 0.03011 0.00000 -0.02636 -0.02676 3.77359 R8 3.46764 0.02543 0.00000 0.07854 0.07902 3.54666 R9 3.47670 0.03191 0.00000 0.10520 0.10500 3.58171 R10 2.52230 0.02037 0.00000 0.01600 0.01560 2.53790 R11 2.07700 -0.00008 0.00000 0.00131 0.00131 2.07831 R12 4.04941 0.02917 0.00000 0.10729 0.10733 4.15674 R13 2.07619 0.00102 0.00000 0.00046 0.00046 2.07665 R14 2.07703 0.00708 0.00000 0.00024 0.00051 2.07754 R15 3.88747 0.02744 0.00000 -0.01244 -0.01276 3.87471 R16 3.52052 0.02274 0.00000 0.07859 0.07893 3.59945 R17 3.50837 0.02971 0.00000 0.10072 0.10068 3.60905 R18 2.52306 0.01687 0.00000 0.01697 0.01703 2.54009 R19 2.07693 0.00365 0.00000 0.00067 0.00067 2.07760 R20 2.07363 0.00657 0.00000 -0.00199 -0.00179 2.07184 R21 2.07314 0.00744 0.00000 -0.00235 -0.00198 2.07116 R22 2.07769 0.00450 0.00000 0.00132 0.00132 2.07901 A1 2.12973 -0.00107 0.00000 -0.01012 -0.01023 2.11950 A2 2.13960 0.00506 0.00000 -0.00375 -0.00403 2.13557 A3 2.01322 -0.00394 0.00000 0.01283 0.01280 2.02602 A4 1.83828 0.00028 0.00000 -0.02735 -0.02707 1.81121 A5 1.82130 0.00342 0.00000 0.00536 0.00491 1.82621 A6 2.13408 0.00017 0.00000 -0.00747 -0.00765 2.12643 A7 2.15221 0.00183 0.00000 0.00746 0.00632 2.15853 A8 1.66966 0.00061 0.00000 0.01931 0.01953 1.68919 A9 1.99543 -0.00209 0.00000 -0.00291 -0.00308 1.99235 A10 1.94501 -0.00163 0.00000 -0.02908 -0.02944 1.91557 A11 1.65175 0.00088 0.00000 -0.03833 -0.03788 1.61387 A12 1.70003 0.00027 0.00000 0.06085 0.06054 1.76056 A13 2.14013 0.00545 0.00000 -0.00339 -0.00367 2.13646 A14 2.01252 -0.00428 0.00000 0.01239 0.01239 2.02491 A15 1.80581 0.00430 0.00000 -0.00149 -0.00184 1.80397 A16 2.13004 -0.00113 0.00000 -0.00982 -0.00989 2.12015 A17 1.85901 -0.00005 0.00000 -0.02342 -0.02324 1.83577 A18 2.13647 0.00015 0.00000 -0.00533 -0.00546 2.13101 A19 2.14982 0.00169 0.00000 0.00578 0.00503 2.15484 A20 1.66292 0.00086 0.00000 0.01345 0.01354 1.67646 A21 1.99605 -0.00190 0.00000 -0.00218 -0.00218 1.99387 A22 1.95926 -0.00205 0.00000 -0.02656 -0.02682 1.93244 A23 1.66014 0.00044 0.00000 -0.03129 -0.03098 1.62916 A24 1.66448 0.00070 0.00000 0.05238 0.05217 1.71665 A25 1.96409 -0.00527 0.00000 -0.00614 -0.00635 1.95774 A26 1.63628 0.00431 0.00000 0.00911 0.00905 1.64532 A27 1.76385 -0.00121 0.00000 -0.01087 -0.01022 1.75363 A28 1.30422 0.00466 0.00000 0.01227 0.01202 1.31624 A29 1.67183 -0.00273 0.00000 0.04204 0.04175 1.71358 A30 2.13410 0.00283 0.00000 -0.00698 -0.00707 2.12702 A31 2.14173 -0.00706 0.00000 -0.00129 -0.00211 2.13963 A32 2.00616 0.00431 0.00000 0.00603 0.00588 2.01205 A33 1.98767 -0.00601 0.00000 -0.01087 -0.01119 1.97648 A34 1.61474 0.00529 0.00000 0.01869 0.01873 1.63346 A35 1.76407 -0.00126 0.00000 -0.01321 -0.01235 1.75172 A36 1.69656 -0.00312 0.00000 0.04764 0.04725 1.74381 A37 1.28977 0.00545 0.00000 0.01974 0.01941 1.30918 A38 2.14188 -0.00707 0.00000 -0.00130 -0.00227 2.13960 A39 2.13232 0.00255 0.00000 -0.00871 -0.00891 2.12340 A40 2.00712 0.00460 0.00000 0.00651 0.00601 2.01313 A41 1.72508 0.00421 0.00000 -0.04064 -0.04039 1.68469 A42 1.72785 0.00402 0.00000 -0.05072 -0.05021 1.67764 D1 0.00886 0.00090 0.00000 0.00784 0.00774 0.01660 D2 3.08891 -0.00091 0.00000 -0.05354 -0.05390 3.03501 D3 -2.08219 0.00242 0.00000 0.03332 0.03361 -2.04858 D4 3.11039 0.00225 0.00000 -0.02457 -0.02452 3.08586 D5 -0.09274 0.00044 0.00000 -0.08596 -0.08617 -0.17891 D6 1.01934 0.00377 0.00000 0.00090 0.00135 1.02069 D7 0.00068 -0.00001 0.00000 0.00160 0.00159 0.00227 D8 -3.10761 -0.00142 0.00000 0.02925 0.02947 -3.07814 D9 -1.08507 -0.00083 0.00000 0.00604 0.00617 -1.07890 D10 3.10469 0.00130 0.00000 -0.02927 -0.02953 3.07516 D11 -0.00360 -0.00011 0.00000 -0.00163 -0.00165 -0.00525 D12 2.01894 0.00048 0.00000 -0.02483 -0.02495 1.99399 D13 1.09702 0.00075 0.00000 -0.00593 -0.00614 1.09088 D14 -2.01127 -0.00066 0.00000 0.02171 0.02174 -1.98954 D15 0.01127 -0.00007 0.00000 -0.00149 -0.00156 0.00971 D16 -3.06441 -0.00168 0.00000 -0.02284 -0.02287 -3.08728 D17 -0.93697 -0.00439 0.00000 -0.01854 -0.01872 -0.95568 D18 -0.90195 0.00412 0.00000 0.00432 0.00381 -0.89814 D19 -3.11923 0.00039 0.00000 0.00768 0.00760 -3.11163 D20 -3.13569 0.00428 0.00000 0.01443 0.01430 -3.12138 D21 0.93023 0.00055 0.00000 0.01778 0.01809 0.94831 D22 -3.10707 -0.00236 0.00000 0.02777 0.02775 -3.07932 D23 0.08126 -0.00065 0.00000 0.07540 0.07549 0.15676 D24 -1.00201 -0.00422 0.00000 0.00187 0.00157 -1.00043 D25 -0.00100 -0.00090 0.00000 -0.00129 -0.00121 -0.00220 D26 -3.09584 0.00080 0.00000 0.04635 0.04654 -3.04930 D27 2.10407 -0.00277 0.00000 -0.02719 -0.02738 2.07669 D28 0.91143 0.00464 0.00000 0.02189 0.02185 0.93328 D29 3.04022 0.00188 0.00000 0.02436 0.02437 3.06459 D30 0.87660 -0.00395 0.00000 0.00014 0.00048 0.87709 D31 3.09913 -0.00033 0.00000 -0.00515 -0.00506 3.09407 D32 3.11539 -0.00417 0.00000 -0.00979 -0.00966 3.10573 D33 -0.94527 -0.00055 0.00000 -0.01508 -0.01520 -0.96046 D34 0.01520 -0.00019 0.00000 -0.00311 -0.00307 0.01214 D35 0.56949 -0.00200 0.00000 -0.00736 -0.00779 0.56171 D36 -1.28267 0.00557 0.00000 -0.05686 -0.05706 -1.33973 D37 1.92794 0.00386 0.00000 0.00749 0.00718 1.93512 D38 -0.53315 0.00139 0.00000 0.00171 0.00216 -0.53099 D39 0.02114 -0.00042 0.00000 -0.00253 -0.00256 0.01858 D40 -1.83102 0.00715 0.00000 -0.05204 -0.05184 -1.88286 D41 1.37959 0.00544 0.00000 0.01231 0.01240 1.39199 D42 -1.90871 -0.00362 0.00000 -0.00573 -0.00540 -1.91411 D43 -1.35442 -0.00542 0.00000 -0.00998 -0.01012 -1.36454 D44 3.07660 0.00214 0.00000 -0.05948 -0.05939 3.01721 D45 0.00403 0.00044 0.00000 0.00487 0.00485 0.00888 D46 1.28796 -0.00546 0.00000 0.04577 0.04604 1.33400 D47 1.84225 -0.00726 0.00000 0.04152 0.04132 1.88357 D48 -0.00991 0.00030 0.00000 -0.00798 -0.00796 -0.01787 D49 -3.08248 -0.00140 0.00000 0.05637 0.05628 -3.02620 D50 0.71535 -0.00097 0.00000 -0.01764 -0.01681 0.69854 D51 -1.15418 0.00458 0.00000 -0.03348 -0.03320 -1.18738 D52 2.03877 0.00287 0.00000 0.01491 0.01546 2.05423 D53 -0.70144 0.00097 0.00000 0.01516 0.01414 -0.68730 D54 1.18597 -0.00525 0.00000 0.03255 0.03226 1.21823 D55 -2.02008 -0.00369 0.00000 -0.02808 -0.02875 -2.04883 Item Value Threshold Converged? Maximum Force 0.044878 0.000450 NO RMS Force 0.009612 0.000300 NO Maximum Displacement 0.108417 0.001800 NO RMS Displacement 0.020850 0.001200 NO Predicted change in Energy=-1.698274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.811199 0.659092 0.039366 2 6 0 -1.091614 -0.474803 -0.011368 3 1 0 -1.328189 1.646545 0.012855 4 1 0 0.006710 -0.462893 -0.065745 5 1 0 -1.525089 -1.477641 0.109425 6 6 0 -3.278851 0.658553 0.043089 7 6 0 -3.998362 -0.474573 -0.001362 8 1 0 -3.761706 1.646502 0.024200 9 1 0 -5.095884 -0.467597 -0.056255 10 1 0 -3.557849 -1.476746 0.099876 11 6 0 -3.189003 -1.176210 -1.749738 12 6 0 -1.845139 -1.155626 -1.730753 13 1 0 -3.755456 -2.118258 -1.729909 14 1 0 -3.791673 -0.270203 -1.883799 15 1 0 -1.266894 -0.234210 -1.864424 16 1 0 -1.253719 -2.082882 -1.702795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343910 0.000000 3 H 1.099575 2.134636 0.000000 4 H 2.138852 1.099733 2.497571 0.000000 5 H 2.156940 1.099170 3.131874 1.845753 0.000000 6 C 1.467657 2.464035 2.186807 3.473384 2.764671 7 C 2.463846 2.906765 3.410157 4.005606 2.671235 8 H 2.186249 3.410365 2.433543 4.319559 3.843173 9 H 3.473863 4.004528 4.320867 5.102604 3.714594 10 H 2.759755 2.664316 3.838476 3.709637 2.032782 11 C 2.909909 2.812996 3.812782 3.682015 2.513157 12 C 2.535286 1.996899 3.340594 2.584854 1.895358 13 H 3.824153 3.570769 4.806516 4.434362 2.961095 14 H 2.912804 3.292138 3.652392 4.215466 3.250884 15 H 2.172250 1.876812 2.658039 2.215763 2.347097 16 H 3.296108 2.339471 4.105804 2.625448 1.929793 6 7 8 9 10 6 C 0.000000 7 C 1.342999 0.000000 8 H 1.099795 2.134390 0.000000 9 H 2.140021 1.098916 2.501183 0.000000 10 H 2.154197 1.099386 3.130808 1.846161 0.000000 11 C 2.566838 2.050408 3.382683 2.646925 1.909828 12 C 2.914325 2.844467 3.821650 3.720842 2.527389 13 H 3.328867 2.397619 4.153355 2.706020 1.949026 14 H 2.199652 1.904745 2.704647 2.253851 2.333535 15 H 2.912662 3.315069 3.650762 4.240884 3.263562 16 H 3.829456 3.607574 4.814645 4.481346 2.987648 11 12 13 14 15 11 C 0.000000 12 C 1.344156 0.000000 13 H 1.099417 2.139153 0.000000 14 H 1.096372 2.143919 1.854805 0.000000 15 H 2.143599 1.096012 3.124207 2.525109 0.000000 16 H 2.137658 1.100165 2.502134 3.124064 1.855770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575144 -1.270264 -0.218951 2 6 0 -1.391960 -0.490962 0.510154 3 1 0 -0.971288 -2.036227 -0.901179 4 1 0 -2.485757 -0.596537 0.466863 5 1 0 -1.038311 0.217325 1.272675 6 6 0 0.881938 -1.094434 -0.222428 7 6 0 1.494190 -0.145433 0.504340 8 1 0 1.445215 -1.748763 -0.903693 9 1 0 2.579549 0.019156 0.454124 10 1 0 0.978702 0.469473 1.255880 11 6 0 0.481558 1.439388 -0.312417 12 6 0 -0.848985 1.248679 -0.306200 13 1 0 0.963896 2.186589 0.333927 14 1 0 1.146887 0.936678 -1.024212 15 1 0 -1.354481 0.591233 -1.022775 16 1 0 -1.513997 1.839221 0.341397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4085261 4.3293603 2.5629673 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8526509516 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.178801087486 A.U. after 14 cycles Convg = 0.4324D-08 -V/T = 1.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.049817997 0.025468726 0.023277869 2 6 0.020262220 -0.001755126 0.041657015 3 1 -0.000050577 0.000336100 0.000014152 4 1 0.000928098 0.000921492 0.000510454 5 1 0.003035367 -0.004556573 0.029249833 6 6 0.048501982 0.023499503 0.020852717 7 6 -0.019728913 -0.001904194 0.037978583 8 1 0.000031548 0.000261429 -0.000108525 9 1 -0.000731347 0.000948974 0.000158133 10 1 -0.003574972 -0.004259940 0.027177688 11 6 -0.006876537 -0.015459403 -0.045933698 12 6 0.006908482 -0.016852967 -0.048950331 13 1 0.000422303 -0.003434503 -0.006961208 14 1 -0.001927686 0.000215933 -0.033549346 15 1 0.002790270 0.000769745 -0.036722088 16 1 -0.000172241 -0.004199198 -0.008651248 ------------------------------------------------------------------- Cartesian Forces: Max 0.049817997 RMS 0.020624600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030769050 RMS 0.007808567 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 --- -0.00960 0.00330 0.00719 0.01089 0.01163 Eigenvalues --- 0.01500 0.01580 0.01630 0.01655 0.01989 Eigenvalues --- 0.02308 0.02584 0.02645 0.02932 0.03342 Eigenvalues --- 0.03878 0.04165 0.04298 0.04807 0.05152 Eigenvalues --- 0.06789 0.06865 0.06915 0.07218 0.07811 Eigenvalues --- 0.08696 0.09434 0.10376 0.25114 0.25744 Eigenvalues --- 0.28267 0.29759 0.30667 0.36173 0.36321 Eigenvalues --- 0.36535 0.36730 0.36820 0.36987 0.63165 Eigenvalues --- 0.67453 0.76787 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 -0.34788 -0.28524 -0.26709 0.23361 0.21928 D40 D36 D44 A36 A24 1 -0.21007 -0.19942 -0.19548 0.19026 0.18598 RFO step: Lambda0=2.848752065D-03 Lambda=-5.14754699D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.01946684 RMS(Int)= 0.00034587 Iteration 2 RMS(Cart)= 0.00024709 RMS(Int)= 0.00018136 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53962 0.01761 0.00000 0.01621 0.01589 2.55551 R2 2.07790 0.00028 0.00000 0.00129 0.00129 2.07919 R3 2.77347 -0.03077 0.00000 -0.04370 -0.04372 2.72975 R4 4.10496 0.02647 0.00000 0.11936 0.11937 4.22433 R5 2.07819 0.00091 0.00000 0.00019 0.00019 2.07839 R6 2.07713 0.00520 0.00000 -0.00053 -0.00044 2.07669 R7 3.77359 0.02518 0.00000 0.02480 0.02469 3.79828 R8 3.54666 0.02218 0.00000 0.10084 0.10112 3.64778 R9 3.58171 0.02756 0.00000 0.12527 0.12516 3.70687 R10 2.53790 0.01696 0.00000 0.01529 0.01502 2.55292 R11 2.07831 0.00022 0.00000 0.00136 0.00136 2.07967 R12 4.15674 0.02451 0.00000 0.10709 0.10710 4.26385 R13 2.07665 0.00073 0.00000 -0.00015 -0.00015 2.07650 R14 2.07754 0.00497 0.00000 -0.00050 -0.00043 2.07710 R15 3.87471 0.02303 0.00000 0.02981 0.02972 3.90443 R16 3.59945 0.01992 0.00000 0.09620 0.09643 3.69588 R17 3.60905 0.02578 0.00000 0.11992 0.11988 3.72893 R18 2.54009 0.01464 0.00000 0.01522 0.01524 2.55532 R19 2.07760 0.00260 0.00000 -0.00035 -0.00035 2.07725 R20 2.07184 0.00501 0.00000 -0.00065 -0.00057 2.07128 R21 2.07116 0.00569 0.00000 -0.00059 -0.00045 2.07071 R22 2.07901 0.00323 0.00000 0.00003 0.00003 2.07904 A1 2.11950 -0.00101 0.00000 -0.00797 -0.00793 2.11157 A2 2.13557 0.00376 0.00000 -0.00154 -0.00171 2.13386 A3 2.02602 -0.00268 0.00000 0.00857 0.00858 2.03459 A4 1.81121 0.00010 0.00000 -0.01817 -0.01801 1.79320 A5 1.82621 0.00220 0.00000 -0.00014 -0.00032 1.82589 A6 2.12643 0.00007 0.00000 -0.00611 -0.00626 2.12017 A7 2.15853 0.00105 0.00000 0.00157 0.00090 2.15942 A8 1.68919 0.00001 0.00000 0.00872 0.00878 1.69797 A9 1.99235 -0.00128 0.00000 -0.00009 -0.00019 1.99215 A10 1.91557 -0.00111 0.00000 -0.01827 -0.01845 1.89712 A11 1.61387 0.00100 0.00000 -0.01930 -0.01902 1.59485 A12 1.76056 0.00049 0.00000 0.04318 0.04319 1.80375 A13 2.13646 0.00406 0.00000 -0.00136 -0.00152 2.13493 A14 2.02491 -0.00291 0.00000 0.00847 0.00849 2.03340 A15 1.80397 0.00293 0.00000 -0.00247 -0.00261 1.80136 A16 2.12015 -0.00109 0.00000 -0.00790 -0.00785 2.11230 A17 1.83577 -0.00019 0.00000 -0.01661 -0.01650 1.81927 A18 2.13101 0.00001 0.00000 -0.00487 -0.00499 2.12602 A19 2.15484 0.00103 0.00000 0.00169 0.00119 2.15603 A20 1.67646 0.00030 0.00000 0.00631 0.00635 1.68281 A21 1.99387 -0.00115 0.00000 0.00028 0.00028 1.99416 A22 1.93244 -0.00149 0.00000 -0.01807 -0.01821 1.91423 A23 1.62916 0.00054 0.00000 -0.01768 -0.01750 1.61166 A24 1.71665 0.00083 0.00000 0.03886 0.03888 1.75552 A25 1.95774 -0.00379 0.00000 -0.00821 -0.00826 1.94949 A26 1.64532 0.00317 0.00000 0.00619 0.00614 1.65146 A27 1.75363 -0.00071 0.00000 -0.00826 -0.00790 1.74573 A28 1.31624 0.00379 0.00000 0.01303 0.01285 1.32910 A29 1.71358 -0.00226 0.00000 0.02636 0.02626 1.73984 A30 2.12702 0.00197 0.00000 -0.00395 -0.00400 2.12302 A31 2.13963 -0.00520 0.00000 -0.00381 -0.00426 2.13536 A32 2.01205 0.00331 0.00000 0.00473 0.00471 2.01675 A33 1.97648 -0.00435 0.00000 -0.01149 -0.01156 1.96493 A34 1.63346 0.00387 0.00000 0.01159 0.01154 1.64500 A35 1.75172 -0.00073 0.00000 -0.00978 -0.00936 1.74236 A36 1.74381 -0.00256 0.00000 0.02961 0.02951 1.77332 A37 1.30918 0.00440 0.00000 0.01800 0.01779 1.32697 A38 2.13960 -0.00527 0.00000 -0.00426 -0.00479 2.13481 A39 2.12340 0.00181 0.00000 -0.00512 -0.00519 2.11822 A40 2.01313 0.00355 0.00000 0.00474 0.00456 2.01769 A41 1.68469 0.00326 0.00000 -0.02787 -0.02775 1.65694 A42 1.67764 0.00313 0.00000 -0.03341 -0.03320 1.64443 D1 0.01660 0.00060 0.00000 0.00495 0.00490 0.02150 D2 3.03501 -0.00109 0.00000 -0.04335 -0.04343 2.99158 D3 -2.04858 0.00195 0.00000 0.02427 0.02442 -2.02416 D4 3.08586 0.00155 0.00000 -0.01104 -0.01109 3.07478 D5 -0.17891 -0.00014 0.00000 -0.05934 -0.05942 -0.23833 D6 1.02069 0.00291 0.00000 0.00828 0.00843 1.02912 D7 0.00227 -0.00006 0.00000 0.00066 0.00066 0.00293 D8 -3.07814 -0.00104 0.00000 0.01531 0.01545 -3.06269 D9 -1.07890 -0.00079 0.00000 -0.00234 -0.00219 -1.08109 D10 3.07516 0.00090 0.00000 -0.01515 -0.01529 3.05987 D11 -0.00525 -0.00009 0.00000 -0.00049 -0.00050 -0.00575 D12 1.99399 0.00016 0.00000 -0.01815 -0.01814 1.97585 D13 1.09088 0.00068 0.00000 0.00283 0.00265 1.09353 D14 -1.98954 -0.00030 0.00000 0.01749 0.01744 -1.97209 D15 0.00971 -0.00005 0.00000 -0.00016 -0.00020 0.00951 D16 -3.08728 -0.00152 0.00000 -0.01784 -0.01794 -3.10523 D17 -0.95568 -0.00350 0.00000 -0.01663 -0.01666 -0.97234 D18 -0.89814 0.00284 0.00000 -0.00145 -0.00170 -0.89984 D19 -3.11163 0.00023 0.00000 0.00232 0.00226 -3.10936 D20 -3.12138 0.00322 0.00000 0.00856 0.00849 -3.11289 D21 0.94831 0.00061 0.00000 0.01233 0.01245 0.96076 D22 -3.07932 -0.00160 0.00000 0.01383 0.01387 -3.06546 D23 0.15676 -0.00001 0.00000 0.05335 0.05339 0.21015 D24 -1.00043 -0.00326 0.00000 -0.00652 -0.00662 -1.00705 D25 -0.00220 -0.00062 0.00000 -0.00103 -0.00100 -0.00320 D26 -3.04930 0.00097 0.00000 0.03848 0.03852 -3.01079 D27 2.07669 -0.00228 0.00000 -0.02139 -0.02149 2.05520 D28 0.93328 0.00368 0.00000 0.01662 0.01658 0.94986 D29 3.06459 0.00167 0.00000 0.01754 0.01762 3.08221 D30 0.87709 -0.00269 0.00000 0.00209 0.00228 0.87936 D31 3.09407 -0.00015 0.00000 -0.00225 -0.00217 3.09190 D32 3.10573 -0.00315 0.00000 -0.00768 -0.00760 3.09814 D33 -0.96046 -0.00061 0.00000 -0.01202 -0.01205 -0.97251 D34 0.01214 -0.00011 0.00000 -0.00063 -0.00061 0.01152 D35 0.56171 -0.00202 0.00000 -0.01279 -0.01290 0.54881 D36 -1.33973 0.00391 0.00000 -0.04101 -0.04105 -1.38078 D37 1.93512 0.00284 0.00000 0.00226 0.00215 1.93727 D38 -0.53099 0.00157 0.00000 0.01047 0.01059 -0.52041 D39 0.01858 -0.00033 0.00000 -0.00170 -0.00170 0.01688 D40 -1.88286 0.00560 0.00000 -0.02991 -0.02985 -1.91271 D41 1.39199 0.00452 0.00000 0.01336 0.01335 1.40534 D42 -1.91411 -0.00261 0.00000 0.00031 0.00043 -1.91368 D43 -1.36454 -0.00452 0.00000 -0.01185 -0.01185 -1.37639 D44 3.01721 0.00141 0.00000 -0.04007 -0.04000 2.97720 D45 0.00888 0.00034 0.00000 0.00320 0.00319 0.01207 D46 1.33400 -0.00378 0.00000 0.03592 0.03597 1.36997 D47 1.88357 -0.00569 0.00000 0.02375 0.02369 1.90726 D48 -0.01787 0.00024 0.00000 -0.00447 -0.00446 -0.02233 D49 -3.02620 -0.00083 0.00000 0.03881 0.03874 -2.98747 D50 0.69854 -0.00104 0.00000 -0.01805 -0.01756 0.68097 D51 -1.18738 0.00334 0.00000 -0.02539 -0.02510 -1.21248 D52 2.05423 0.00227 0.00000 0.00850 0.00888 2.06311 D53 -0.68730 0.00109 0.00000 0.01756 0.01702 -0.67028 D54 1.21823 -0.00386 0.00000 0.02539 0.02507 1.24330 D55 -2.04883 -0.00292 0.00000 -0.01601 -0.01646 -2.06528 Item Value Threshold Converged? Maximum Force 0.030769 0.000450 NO RMS Force 0.007809 0.000300 NO Maximum Displacement 0.103040 0.001800 NO RMS Displacement 0.019469 0.001200 NO Predicted change in Energy=-1.764028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.823714 0.664303 0.054960 2 6 0 -1.101740 -0.477659 -0.003724 3 1 0 -1.331871 1.647851 0.019032 4 1 0 -0.003961 -0.460354 -0.068692 5 1 0 -1.526367 -1.477281 0.163952 6 6 0 -3.268230 0.663931 0.059051 7 6 0 -3.990415 -0.476633 0.007892 8 1 0 -3.759703 1.648221 0.031543 9 1 0 -5.087121 -0.465266 -0.059562 10 1 0 -3.557163 -1.476562 0.151347 11 6 0 -3.191599 -1.176480 -1.764399 12 6 0 -1.839655 -1.156559 -1.745716 13 1 0 -3.754665 -2.120422 -1.748698 14 1 0 -3.789256 -0.272140 -1.926731 15 1 0 -1.264979 -0.238548 -1.912213 16 1 0 -1.253476 -2.087352 -1.725380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352319 0.000000 3 H 1.100258 2.138053 0.000000 4 H 2.142812 1.099836 2.493105 0.000000 5 H 2.164873 1.098939 3.134530 1.845530 0.000000 6 C 1.444522 2.449663 2.172370 3.454821 2.762223 7 C 2.449193 2.888698 3.403148 3.987222 2.664054 8 H 2.171795 3.403730 2.427865 4.308333 3.843707 9 H 3.455266 3.985791 4.309681 5.083170 3.708517 10 H 2.756345 2.655363 3.838149 3.702207 2.030835 11 C 2.927398 2.820609 3.823096 3.680936 2.565544 12 C 2.560904 2.009965 3.352148 2.582031 1.961592 13 H 3.838808 3.575138 4.816086 4.432384 3.006189 14 H 2.944041 3.311032 3.675745 4.220922 3.308169 15 H 2.235418 1.930324 2.700496 2.244534 2.431716 16 H 3.326619 2.361829 4.123210 2.636859 2.004054 6 7 8 9 10 6 C 0.000000 7 C 1.350946 0.000000 8 H 1.100513 2.137473 0.000000 9 H 2.144182 1.098837 2.497431 0.000000 10 H 2.161876 1.099156 3.133631 1.846070 0.000000 11 C 2.591902 2.066134 3.395156 2.646753 1.973264 12 C 2.934654 2.857133 3.835625 3.723847 2.578969 13 H 3.355174 2.417277 4.167967 2.714435 2.015870 14 H 2.256330 1.955773 2.742899 2.282120 2.413070 15 H 2.951840 3.342378 3.682625 4.253526 3.323411 16 H 3.848764 3.617939 4.829333 4.483631 3.033503 11 12 13 14 15 11 C 0.000000 12 C 1.352220 0.000000 13 H 1.099234 2.143899 0.000000 14 H 1.096073 2.148466 1.857159 0.000000 15 H 2.147889 1.095773 3.125176 2.524541 0.000000 16 H 2.141852 1.100180 2.501517 3.125015 1.858257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429833 -1.328722 -0.226899 2 6 0 -1.323564 -0.634224 0.513160 3 1 0 -0.759576 -2.115332 -0.921940 4 1 0 -2.401512 -0.845816 0.459344 5 1 0 -1.041593 0.061424 1.315800 6 6 0 0.979572 -1.012168 -0.230866 7 6 0 1.495707 -0.004743 0.506531 8 1 0 1.610271 -1.587749 -0.925166 9 1 0 2.556711 0.274187 0.443996 10 1 0 0.937206 0.517774 1.295959 11 6 0 0.332557 1.496516 -0.307235 12 6 0 -0.979958 1.171315 -0.300427 13 1 0 0.734904 2.284039 0.345636 14 1 0 1.033376 1.091070 -1.046046 15 1 0 -1.420992 0.499984 -1.045760 16 1 0 -1.695673 1.692574 0.352596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3914395 4.2790103 2.5516144 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4961939899 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.160961220835 A.U. after 14 cycles Convg = 0.6830D-08 -V/T = 1.0075 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 -0.031915693 0.017983344 0.018947020 2 6 0.015434103 -0.000753356 0.035226355 3 1 0.000383761 0.000199537 -0.000080958 4 1 0.000528272 0.000862361 0.000096213 5 1 0.002391215 -0.003038146 0.024434302 6 6 0.030855650 0.016605445 0.017239563 7 6 -0.014930598 -0.001004851 0.031822871 8 1 -0.000399378 0.000136914 -0.000203168 9 1 -0.000428312 0.000922892 -0.000155215 10 1 -0.002923454 -0.002830196 0.022900576 11 6 -0.002770554 -0.011588338 -0.037640925 12 6 0.002850392 -0.012961147 -0.040418619 13 1 0.000482000 -0.002336941 -0.004973557 14 1 -0.001378316 0.000055311 -0.029199026 15 1 0.002137944 0.000559513 -0.031779120 16 1 -0.000317032 -0.002812341 -0.006216311 ------------------------------------------------------------------- Cartesian Forces: Max 0.040418619 RMS 0.016081012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022811188 RMS 0.005994335 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 --- -0.00764 0.00330 0.00719 0.01085 0.01158 Eigenvalues --- 0.01486 0.01549 0.01626 0.01652 0.01986 Eigenvalues --- 0.02308 0.02574 0.02641 0.02928 0.03334 Eigenvalues --- 0.03872 0.04066 0.04289 0.04495 0.04868 Eigenvalues --- 0.06758 0.06823 0.06907 0.07199 0.07794 Eigenvalues --- 0.08678 0.09360 0.10342 0.25185 0.25628 Eigenvalues --- 0.28170 0.29673 0.30562 0.36170 0.36315 Eigenvalues --- 0.36527 0.36725 0.36813 0.36983 0.63127 Eigenvalues --- 0.67338 0.76680 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 0.34199 0.28238 0.27202 -0.23893 -0.21747 D40 D36 D44 D49 A24 1 0.20667 0.19881 0.19833 -0.18897 -0.18550 RFO step: Lambda0=1.543304395D-03 Lambda=-4.08659055D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.01905457 RMS(Int)= 0.00029926 Iteration 2 RMS(Cart)= 0.00022098 RMS(Int)= 0.00015224 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55551 0.01183 0.00000 0.01083 0.01053 2.56605 R2 2.07919 0.00035 0.00000 0.00064 0.00064 2.07983 R3 2.72975 -0.01813 0.00000 -0.01685 -0.01683 2.71293 R4 4.22433 0.02105 0.00000 0.11518 0.11520 4.33953 R5 2.07839 0.00054 0.00000 -0.00029 -0.00029 2.07810 R6 2.07669 0.00358 0.00000 -0.00074 -0.00077 2.07593 R7 3.79828 0.02090 0.00000 0.04171 0.04165 3.83993 R8 3.64778 0.01876 0.00000 0.10935 0.10957 3.75736 R9 3.70687 0.02281 0.00000 0.12816 0.12813 3.83500 R10 2.55292 0.01137 0.00000 0.01024 0.00999 2.56291 R11 2.07967 0.00031 0.00000 0.00066 0.00066 2.08033 R12 4.26385 0.01954 0.00000 0.10440 0.10444 4.36829 R13 2.07650 0.00045 0.00000 -0.00033 -0.00033 2.07617 R14 2.07710 0.00339 0.00000 -0.00088 -0.00089 2.07621 R15 3.90443 0.01907 0.00000 0.04202 0.04196 3.94639 R16 3.69588 0.01690 0.00000 0.10311 0.10329 3.79916 R17 3.72893 0.02141 0.00000 0.12273 0.12273 3.85166 R18 2.55532 0.00961 0.00000 0.00996 0.00993 2.56526 R19 2.07725 0.00169 0.00000 -0.00062 -0.00062 2.07664 R20 2.07128 0.00363 0.00000 -0.00008 -0.00004 2.07124 R21 2.07071 0.00415 0.00000 0.00026 0.00034 2.07105 R22 2.07904 0.00210 0.00000 -0.00053 -0.00053 2.07850 A1 2.11157 -0.00098 0.00000 -0.00472 -0.00467 2.10690 A2 2.13386 0.00252 0.00000 -0.00168 -0.00181 2.13205 A3 2.03459 -0.00150 0.00000 0.00542 0.00541 2.04001 A4 1.79320 -0.00007 0.00000 -0.01471 -0.01459 1.77861 A5 1.82589 0.00094 0.00000 -0.00459 -0.00468 1.82121 A6 2.12017 0.00001 0.00000 -0.00430 -0.00441 2.11576 A7 2.15942 0.00050 0.00000 -0.00224 -0.00273 2.15669 A8 1.69797 -0.00017 0.00000 0.00463 0.00466 1.70264 A9 1.99215 -0.00066 0.00000 0.00141 0.00143 1.99358 A10 1.89712 -0.00081 0.00000 -0.01766 -0.01779 1.87933 A11 1.59485 0.00079 0.00000 -0.01577 -0.01558 1.57927 A12 1.80375 0.00025 0.00000 0.03591 0.03603 1.83978 A13 2.13493 0.00272 0.00000 -0.00155 -0.00166 2.13327 A14 2.03340 -0.00165 0.00000 0.00541 0.00541 2.03881 A15 1.80136 0.00154 0.00000 -0.00552 -0.00557 1.79579 A16 2.11230 -0.00103 0.00000 -0.00471 -0.00467 2.10764 A17 1.81927 -0.00031 0.00000 -0.01405 -0.01396 1.80531 A18 2.12602 -0.00009 0.00000 -0.00391 -0.00402 2.12200 A19 2.15603 0.00054 0.00000 -0.00109 -0.00148 2.15455 A20 1.68281 0.00010 0.00000 0.00354 0.00356 1.68636 A21 1.99416 -0.00059 0.00000 0.00153 0.00159 1.99575 A22 1.91423 -0.00112 0.00000 -0.01733 -0.01744 1.89679 A23 1.61166 0.00039 0.00000 -0.01491 -0.01479 1.59687 A24 1.75552 0.00059 0.00000 0.03394 0.03403 1.78955 A25 1.94949 -0.00246 0.00000 -0.00607 -0.00609 1.94340 A26 1.65146 0.00215 0.00000 0.00192 0.00187 1.65333 A27 1.74573 -0.00030 0.00000 -0.00563 -0.00535 1.74038 A28 1.32910 0.00288 0.00000 0.01030 0.01012 1.33922 A29 1.73984 -0.00189 0.00000 0.02284 0.02283 1.76267 A30 2.12302 0.00119 0.00000 -0.00288 -0.00291 2.12012 A31 2.13536 -0.00336 0.00000 -0.00415 -0.00460 2.13076 A32 2.01675 0.00222 0.00000 0.00343 0.00349 2.02024 A33 1.96493 -0.00289 0.00000 -0.00911 -0.00912 1.95581 A34 1.64500 0.00266 0.00000 0.00641 0.00636 1.65136 A35 1.74236 -0.00033 0.00000 -0.00675 -0.00645 1.73590 A36 1.77332 -0.00213 0.00000 0.02456 0.02457 1.79789 A37 1.32697 0.00335 0.00000 0.01478 0.01458 1.34155 A38 2.13481 -0.00344 0.00000 -0.00490 -0.00540 2.12941 A39 2.11822 0.00112 0.00000 -0.00360 -0.00364 2.11458 A40 2.01769 0.00237 0.00000 0.00320 0.00315 2.02085 A41 1.65694 0.00219 0.00000 -0.02521 -0.02515 1.63179 A42 1.64443 0.00211 0.00000 -0.02926 -0.02914 1.61529 D1 0.02150 0.00023 0.00000 0.00070 0.00068 0.02219 D2 2.99158 -0.00101 0.00000 -0.03732 -0.03729 2.95429 D3 -2.02416 0.00138 0.00000 0.02141 0.02150 -2.00265 D4 3.07478 0.00081 0.00000 -0.01274 -0.01279 3.06198 D5 -0.23833 -0.00044 0.00000 -0.05076 -0.05077 -0.28910 D6 1.02912 0.00195 0.00000 0.00797 0.00803 1.03715 D7 0.00293 -0.00007 0.00000 0.00000 0.00000 0.00293 D8 -3.06269 -0.00063 0.00000 0.01274 0.01284 -3.04986 D9 -1.08109 -0.00080 0.00000 -0.00532 -0.00516 -1.08625 D10 3.05987 0.00049 0.00000 -0.01335 -0.01345 3.04642 D11 -0.00575 -0.00007 0.00000 -0.00062 -0.00062 -0.00637 D12 1.97585 -0.00023 0.00000 -0.01867 -0.01861 1.95724 D13 1.09353 0.00070 0.00000 0.00494 0.00476 1.09829 D14 -1.97209 0.00014 0.00000 0.01768 0.01759 -1.95450 D15 0.00951 -0.00002 0.00000 -0.00037 -0.00040 0.00911 D16 -3.10523 -0.00116 0.00000 -0.01326 -0.01338 -3.11861 D17 -0.97234 -0.00246 0.00000 -0.01581 -0.01576 -0.98810 D18 -0.89984 0.00185 0.00000 -0.00271 -0.00286 -0.90269 D19 -3.10936 0.00020 0.00000 0.00143 0.00137 -3.10799 D20 -3.11289 0.00226 0.00000 0.00704 0.00697 -3.10593 D21 0.96076 0.00061 0.00000 0.01119 0.01120 0.97196 D22 -3.06546 -0.00088 0.00000 0.01419 0.01423 -3.05123 D23 0.21015 0.00041 0.00000 0.04723 0.04723 0.25738 D24 -1.00705 -0.00225 0.00000 -0.00677 -0.00682 -1.01387 D25 -0.00320 -0.00031 0.00000 0.00132 0.00133 -0.00187 D26 -3.01079 0.00097 0.00000 0.03437 0.03434 -2.97645 D27 2.05520 -0.00168 0.00000 -0.01964 -0.01972 2.03548 D28 0.94986 0.00257 0.00000 0.01604 0.01597 0.96583 D29 3.08221 0.00127 0.00000 0.01350 0.01359 3.09580 D30 0.87936 -0.00173 0.00000 0.00338 0.00350 0.88287 D31 3.09190 -0.00014 0.00000 -0.00128 -0.00120 3.09070 D32 3.09814 -0.00223 0.00000 -0.00632 -0.00623 3.09190 D33 -0.97251 -0.00064 0.00000 -0.01098 -0.01094 -0.98345 D34 0.01152 -0.00008 0.00000 -0.00063 -0.00063 0.01089 D35 0.54881 -0.00188 0.00000 -0.01486 -0.01485 0.53396 D36 -1.38078 0.00250 0.00000 -0.03865 -0.03863 -1.41941 D37 1.93727 0.00193 0.00000 -0.00172 -0.00178 1.93549 D38 -0.52041 0.00153 0.00000 0.01212 0.01213 -0.50828 D39 0.01688 -0.00027 0.00000 -0.00211 -0.00209 0.01479 D40 -1.91271 0.00410 0.00000 -0.02589 -0.02586 -1.93857 D41 1.40534 0.00353 0.00000 0.01103 0.01098 1.41632 D42 -1.91368 -0.00177 0.00000 0.00355 0.00360 -1.91007 D43 -1.37639 -0.00357 0.00000 -0.01068 -0.01061 -1.38700 D44 2.97720 0.00081 0.00000 -0.03446 -0.03439 2.94282 D45 0.01207 0.00024 0.00000 0.00246 0.00246 0.01453 D46 1.36997 -0.00237 0.00000 0.03491 0.03489 1.40486 D47 1.90726 -0.00417 0.00000 0.02068 0.02067 1.92793 D48 -0.02233 0.00021 0.00000 -0.00311 -0.00310 -0.02544 D49 -2.98747 -0.00036 0.00000 0.03382 0.03374 -2.95373 D50 0.68097 -0.00129 0.00000 -0.01906 -0.01861 0.66236 D51 -1.21248 0.00176 0.00000 -0.02697 -0.02665 -1.23914 D52 2.06311 0.00124 0.00000 0.00304 0.00340 2.06651 D53 -0.67028 0.00136 0.00000 0.01878 0.01830 -0.65198 D54 1.24330 -0.00218 0.00000 0.02637 0.02601 1.26930 D55 -2.06528 -0.00171 0.00000 -0.00917 -0.00957 -2.07486 Item Value Threshold Converged? Maximum Force 0.022811 0.000450 NO RMS Force 0.005994 0.000300 NO Maximum Displacement 0.100314 0.001800 NO RMS Displacement 0.019061 0.001200 NO Predicted change in Energy=-1.445348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828789 0.668120 0.070617 2 6 0 -1.105863 -0.479598 0.007418 3 1 0 -1.331559 1.648941 0.025104 4 1 0 -0.009072 -0.458969 -0.069554 5 1 0 -1.524377 -1.473419 0.217036 6 6 0 -3.264401 0.667662 0.074754 7 6 0 -3.987451 -0.478410 0.019202 8 1 0 -3.761440 1.649254 0.038324 9 1 0 -5.083054 -0.464183 -0.061475 10 1 0 -3.559575 -1.473791 0.201545 11 6 0 -3.193267 -1.177139 -1.781411 12 6 0 -1.836045 -1.158064 -1.763333 13 1 0 -3.754033 -2.122093 -1.767122 14 1 0 -3.785718 -0.274637 -1.970675 15 1 0 -1.265296 -0.243441 -1.960367 16 1 0 -1.253976 -2.091185 -1.747401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357893 0.000000 3 H 1.100599 2.140544 0.000000 4 H 2.145075 1.099682 2.490224 0.000000 5 H 2.168016 1.098533 3.134190 1.845912 0.000000 6 C 1.435618 2.445409 2.168237 3.447795 2.762635 7 C 2.444790 2.881613 3.402854 3.979416 2.663816 8 H 2.167673 3.403683 2.429917 4.305404 3.845448 9 H 3.448159 3.977818 4.306565 5.073991 3.709488 10 H 2.756909 2.654583 3.840135 3.702625 2.035257 11 C 2.949032 2.836147 3.836167 3.685827 2.620450 12 C 2.588122 2.032005 3.366347 2.587558 2.029396 13 H 3.856052 3.586027 4.827126 4.435364 3.054345 14 H 2.980811 3.337137 3.702186 4.232174 3.367019 15 H 2.296381 1.988308 2.743647 2.280291 2.514170 16 H 3.354007 2.387162 4.139606 2.651242 2.076960 6 7 8 9 10 6 C 0.000000 7 C 1.356233 0.000000 8 H 1.100862 2.139720 0.000000 9 H 2.146423 1.098661 2.494642 0.000000 10 H 2.165415 1.098685 3.133816 1.846476 0.000000 11 C 2.617957 2.088339 3.409216 2.652881 2.038209 12 C 2.958385 2.875397 3.851513 3.731066 2.632677 13 H 3.378606 2.438674 4.181237 2.724737 2.081768 14 H 2.311597 2.010431 2.781730 2.316043 2.491516 15 H 2.994703 3.374023 3.715884 4.269636 3.383983 16 H 3.869535 3.632330 4.844283 4.489022 3.081454 11 12 13 14 15 11 C 0.000000 12 C 1.357476 0.000000 13 H 1.098908 2.146635 0.000000 14 H 1.096052 2.150501 1.858906 0.000000 15 H 2.149625 1.095952 3.124177 2.520635 0.000000 16 H 2.144175 1.099897 2.500326 3.124007 1.860011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157403 -1.392560 -0.236677 2 6 0 -1.167640 -0.886916 0.516726 3 1 0 -0.341870 -2.213217 -0.946475 4 1 0 -2.186404 -1.295956 0.452647 5 1 0 -1.012300 -0.193255 1.354269 6 6 0 1.156306 -0.813638 -0.240856 7 6 0 1.470858 0.271516 0.509387 8 1 0 1.883760 -1.237997 -0.949819 9 1 0 2.453831 0.756680 0.435649 10 1 0 0.844098 0.640769 1.332754 11 6 0 0.031706 1.549706 -0.300693 12 6 0 -1.198644 0.976179 -0.293804 13 1 0 0.275755 2.392120 0.361408 14 1 0 0.780173 1.312831 -1.065557 15 1 0 -1.512468 0.265263 -1.066607 16 1 0 -1.995677 1.347038 0.367239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792912 4.1946682 2.5298877 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0373198991 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.146400484902 A.U. after 15 cycles Convg = 0.3072D-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 -0.022884199 0.011569572 0.014914579 2 6 0.011444649 0.001432469 0.031013783 3 1 0.000347847 0.000078335 -0.000173863 4 1 0.000288170 0.000738202 -0.000205398 5 1 0.001818603 -0.002118650 0.019435037 6 6 0.022079000 0.010666428 0.013827342 7 6 -0.010864607 0.000981973 0.027619214 8 1 -0.000364011 0.000025915 -0.000297859 9 1 -0.000244753 0.000819649 -0.000360536 10 1 -0.002311057 -0.001957273 0.018426700 11 6 0.001277008 -0.008841859 -0.031606542 12 6 -0.001319954 -0.010176852 -0.034524459 13 1 0.000344337 -0.001509764 -0.003112556 14 1 -0.000960729 -0.000156270 -0.024541949 15 1 0.001563393 0.000232049 -0.026468549 16 1 -0.000213697 -0.001783924 -0.003944944 ------------------------------------------------------------------- Cartesian Forces: Max 0.034524459 RMS 0.012989207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018545797 RMS 0.004723212 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 --- -0.00367 0.00330 0.00719 0.01083 0.01166 Eigenvalues --- 0.01485 0.01553 0.01628 0.01651 0.01983 Eigenvalues --- 0.02293 0.02557 0.02637 0.02922 0.03326 Eigenvalues --- 0.03754 0.03864 0.04278 0.04319 0.04851 Eigenvalues --- 0.06725 0.06791 0.06840 0.07180 0.07757 Eigenvalues --- 0.08658 0.09298 0.10307 0.24968 0.25500 Eigenvalues --- 0.28059 0.29575 0.30474 0.36168 0.36311 Eigenvalues --- 0.36513 0.36720 0.36805 0.36966 0.63096 Eigenvalues --- 0.67287 0.76651 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 0.37150 0.30596 0.28210 -0.24452 -0.21339 D44 D40 D49 D36 D2 1 0.20459 0.19861 -0.19316 0.18660 0.18288 RFO step: Lambda0=6.072525204D-03 Lambda=-3.29172618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.02144045 RMS(Int)= 0.00067509 Iteration 2 RMS(Cart)= 0.00052294 RMS(Int)= 0.00035470 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00035470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56605 0.00671 0.00000 0.01137 0.01091 2.57696 R2 2.07983 0.00023 0.00000 -0.00010 -0.00010 2.07973 R3 2.71293 -0.01360 0.00000 -0.02008 -0.01999 2.69293 R4 4.33953 0.01668 0.00000 0.12095 0.12102 4.46056 R5 2.07810 0.00032 0.00000 0.00065 0.00065 2.07875 R6 2.07593 0.00252 0.00000 0.00031 0.00068 2.07660 R7 3.83993 0.01757 0.00000 -0.02565 -0.02593 3.81400 R8 3.75736 0.01580 0.00000 0.09007 0.09043 3.84778 R9 3.83500 0.01855 0.00000 0.11394 0.11374 3.94874 R10 2.56291 0.00644 0.00000 0.01053 0.01013 2.57304 R11 2.08033 0.00020 0.00000 0.00001 0.00001 2.08034 R12 4.36829 0.01554 0.00000 0.10278 0.10290 4.47118 R13 2.07617 0.00028 0.00000 0.00028 0.00028 2.07645 R14 2.07621 0.00236 0.00000 -0.00006 0.00023 2.07644 R15 3.94639 0.01588 0.00000 -0.01586 -0.01613 3.93026 R16 3.79916 0.01426 0.00000 0.08659 0.08686 3.88602 R17 3.85166 0.01744 0.00000 0.10862 0.10854 3.96019 R18 2.56526 0.00464 0.00000 0.01263 0.01254 2.57780 R19 2.07664 0.00108 0.00000 0.00020 0.00020 2.07684 R20 2.07124 0.00246 0.00000 -0.00091 -0.00076 2.07048 R21 2.07105 0.00282 0.00000 -0.00043 -0.00018 2.07087 R22 2.07850 0.00134 0.00000 0.00054 0.00054 2.07905 A1 2.10690 -0.00089 0.00000 -0.00418 -0.00425 2.10265 A2 2.13205 0.00196 0.00000 -0.00817 -0.00841 2.12364 A3 2.04001 -0.00102 0.00000 0.00986 0.00979 2.04980 A4 1.77861 -0.00016 0.00000 -0.02216 -0.02180 1.75681 A5 1.82121 0.00040 0.00000 -0.00233 -0.00274 1.81847 A6 2.11576 0.00004 0.00000 -0.00680 -0.00700 2.10877 A7 2.15669 0.00027 0.00000 -0.00184 -0.00305 2.15364 A8 1.70264 -0.00017 0.00000 0.01576 0.01583 1.71847 A9 1.99358 -0.00041 0.00000 -0.00197 -0.00228 1.99130 A10 1.87933 -0.00071 0.00000 -0.02886 -0.02922 1.85011 A11 1.57927 0.00051 0.00000 -0.03196 -0.03155 1.54772 A12 1.83978 -0.00025 0.00000 0.06389 0.06373 1.90350 A13 2.13327 0.00207 0.00000 -0.00768 -0.00790 2.12537 A14 2.03881 -0.00112 0.00000 0.00975 0.00970 2.04851 A15 1.79579 0.00091 0.00000 -0.00720 -0.00749 1.78830 A16 2.10764 -0.00091 0.00000 -0.00414 -0.00420 2.10344 A17 1.80531 -0.00038 0.00000 -0.01965 -0.01940 1.78591 A18 2.12200 -0.00007 0.00000 -0.00526 -0.00542 2.11658 A19 2.15455 0.00033 0.00000 -0.00073 -0.00159 2.15297 A20 1.68636 0.00009 0.00000 0.01109 0.01110 1.69746 A21 1.99575 -0.00036 0.00000 -0.00097 -0.00110 1.99465 A22 1.89679 -0.00095 0.00000 -0.02615 -0.02642 1.87038 A23 1.59687 0.00016 0.00000 -0.02691 -0.02664 1.57023 A24 1.78955 0.00016 0.00000 0.05726 0.05713 1.84668 A25 1.94340 -0.00189 0.00000 -0.00313 -0.00331 1.94009 A26 1.65333 0.00147 0.00000 0.00465 0.00454 1.65787 A27 1.74038 -0.00020 0.00000 -0.00695 -0.00624 1.73414 A28 1.33922 0.00211 0.00000 0.01040 0.01017 1.34938 A29 1.76267 -0.00157 0.00000 0.04469 0.04441 1.80707 A30 2.12012 0.00093 0.00000 -0.00664 -0.00671 2.11341 A31 2.13076 -0.00224 0.00000 -0.00494 -0.00600 2.12477 A32 2.02024 0.00137 0.00000 0.00362 0.00340 2.02365 A33 1.95581 -0.00220 0.00000 -0.00802 -0.00825 1.94755 A34 1.65136 0.00181 0.00000 0.01358 0.01351 1.66487 A35 1.73590 -0.00022 0.00000 -0.00859 -0.00771 1.72820 A36 1.79789 -0.00182 0.00000 0.04919 0.04886 1.84675 A37 1.34155 0.00245 0.00000 0.01763 0.01734 1.35889 A38 2.12941 -0.00227 0.00000 -0.00639 -0.00759 2.12183 A39 2.11458 0.00090 0.00000 -0.00836 -0.00854 2.10604 A40 2.02085 0.00145 0.00000 0.00290 0.00230 2.02315 A41 1.63179 0.00135 0.00000 -0.04251 -0.04241 1.58939 A42 1.61529 0.00134 0.00000 -0.05049 -0.05021 1.56508 D1 0.02219 -0.00003 0.00000 0.00389 0.00384 0.02602 D2 2.95429 -0.00064 0.00000 -0.06044 -0.06057 2.89372 D3 -2.00265 0.00096 0.00000 0.03136 0.03176 -1.97089 D4 3.06198 0.00049 0.00000 -0.02538 -0.02536 3.03662 D5 -0.28910 -0.00012 0.00000 -0.08971 -0.08977 -0.37886 D6 1.03715 0.00148 0.00000 0.00209 0.00256 1.03971 D7 0.00293 -0.00008 0.00000 0.00077 0.00077 0.00370 D8 -3.04986 -0.00055 0.00000 0.02745 0.02759 -3.02227 D9 -1.08625 -0.00094 0.00000 0.00350 0.00367 -1.08258 D10 3.04642 0.00042 0.00000 -0.02818 -0.02832 3.01810 D11 -0.00637 -0.00005 0.00000 -0.00149 -0.00150 -0.00787 D12 1.95724 -0.00044 0.00000 -0.02544 -0.02542 1.93182 D13 1.09829 0.00085 0.00000 -0.00437 -0.00459 1.09370 D14 -1.95450 0.00037 0.00000 0.02232 0.02223 -1.93227 D15 0.00911 -0.00001 0.00000 -0.00163 -0.00169 0.00742 D16 -3.11861 -0.00071 0.00000 -0.02161 -0.02178 -3.14039 D17 -0.98810 -0.00175 0.00000 -0.02123 -0.02131 -1.00941 D18 -0.90269 0.00142 0.00000 -0.00220 -0.00266 -0.90535 D19 -3.10799 0.00024 0.00000 0.00297 0.00290 -3.10509 D20 -3.10593 0.00174 0.00000 0.00916 0.00910 -3.09682 D21 0.97196 0.00056 0.00000 0.01433 0.01467 0.98663 D22 -3.05123 -0.00060 0.00000 0.02786 0.02784 -3.02339 D23 0.25738 0.00023 0.00000 0.08095 0.08097 0.33835 D24 -1.01387 -0.00176 0.00000 0.00106 0.00069 -1.01318 D25 -0.00187 -0.00011 0.00000 0.00083 0.00087 -0.00101 D26 -2.97645 0.00072 0.00000 0.05391 0.05400 -2.92246 D27 2.03548 -0.00127 0.00000 -0.02598 -0.02628 2.00921 D28 0.96583 0.00182 0.00000 0.02332 0.02323 0.98906 D29 3.09580 0.00081 0.00000 0.02284 0.02294 3.11874 D30 0.88287 -0.00133 0.00000 0.00544 0.00575 0.88861 D31 3.09070 -0.00021 0.00000 -0.00083 -0.00074 3.08996 D32 3.09190 -0.00174 0.00000 -0.00520 -0.00514 3.08677 D33 -0.98345 -0.00062 0.00000 -0.01147 -0.01162 -0.99507 D34 0.01089 -0.00006 0.00000 -0.00246 -0.00242 0.00847 D35 0.53396 -0.00160 0.00000 -0.01116 -0.01164 0.52232 D36 -1.41941 0.00183 0.00000 -0.06381 -0.06398 -1.48339 D37 1.93549 0.00120 0.00000 0.00389 0.00356 1.93904 D38 -0.50828 0.00132 0.00000 0.00571 0.00619 -0.50209 D39 0.01479 -0.00022 0.00000 -0.00300 -0.00303 0.01177 D40 -1.93857 0.00321 0.00000 -0.05565 -0.05537 -1.99394 D41 1.41632 0.00258 0.00000 0.01206 0.01217 1.42849 D42 -1.91007 -0.00111 0.00000 -0.00194 -0.00159 -1.91166 D43 -1.38700 -0.00265 0.00000 -0.01065 -0.01081 -1.39781 D44 2.94282 0.00078 0.00000 -0.06329 -0.06315 2.87967 D45 0.01453 0.00015 0.00000 0.00441 0.00439 0.01891 D46 1.40486 -0.00169 0.00000 0.05442 0.05464 1.45950 D47 1.92793 -0.00322 0.00000 0.04571 0.04542 1.97335 D48 -0.02544 0.00021 0.00000 -0.00694 -0.00692 -0.03236 D49 -2.95373 -0.00042 0.00000 0.06077 0.06061 -2.89311 D50 0.66236 -0.00139 0.00000 -0.01741 -0.01655 0.64581 D51 -1.23914 0.00094 0.00000 -0.03922 -0.03875 -1.27789 D52 2.06651 0.00041 0.00000 0.01502 0.01565 2.08216 D53 -0.65198 0.00145 0.00000 0.01516 0.01413 -0.63785 D54 1.26930 -0.00128 0.00000 0.03810 0.03752 1.30683 D55 -2.07486 -0.00071 0.00000 -0.02743 -0.02817 -2.10303 Item Value Threshold Converged? Maximum Force 0.018546 0.000450 NO RMS Force 0.004723 0.000300 NO Maximum Displacement 0.117381 0.001800 NO RMS Displacement 0.021470 0.001200 NO Predicted change in Energy=-8.703896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.835618 0.670503 0.087852 2 6 0 -1.119472 -0.487047 0.005379 3 1 0 -1.328894 1.645687 0.029093 4 1 0 -0.024362 -0.466292 -0.096397 5 1 0 -1.525993 -1.470588 0.279151 6 6 0 -3.260648 0.670057 0.093017 7 6 0 -3.977546 -0.485233 0.020218 8 1 0 -3.767256 1.646275 0.045559 9 1 0 -5.071138 -0.472166 -0.085933 10 1 0 -3.558500 -1.472399 0.259548 11 6 0 -3.194087 -1.167515 -1.781524 12 6 0 -1.830201 -1.150580 -1.763251 13 1 0 -3.750006 -2.115533 -1.774580 14 1 0 -3.778574 -0.270749 -2.015257 15 1 0 -1.264269 -0.245516 -2.011213 16 1 0 -1.257354 -2.089853 -1.759002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363667 0.000000 3 H 1.100548 2.143123 0.000000 4 H 2.146368 1.100025 2.485560 0.000000 5 H 2.171804 1.098892 3.132499 1.845140 0.000000 6 C 1.425039 2.435406 2.165090 3.435216 2.761528 7 C 2.434780 2.858113 3.399449 3.954949 2.654822 8 H 2.164520 3.400506 2.438418 4.300273 3.846124 9 H 3.435766 3.952749 4.301502 5.046791 3.701107 10 H 2.754964 2.642797 3.840145 3.691758 2.032602 11 C 2.952679 2.821362 3.830324 3.657667 2.668478 12 C 2.596720 2.018282 3.359005 2.551021 2.089582 13 H 3.859473 3.569304 4.823049 4.406441 3.095158 14 H 3.013984 3.346726 3.721965 4.220707 3.431915 15 H 2.360424 2.036159 2.782746 2.291862 2.610568 16 H 3.371175 2.387684 4.142060 2.630680 2.147026 6 7 8 9 10 6 C 0.000000 7 C 1.361594 0.000000 8 H 1.100867 2.142007 0.000000 9 H 2.148155 1.098810 2.491022 0.000000 10 H 2.169462 1.098806 3.132970 1.846050 0.000000 11 C 2.625834 2.079805 3.403553 2.623329 2.095644 12 C 2.967596 2.869588 3.853100 3.711780 2.679981 13 H 3.389233 2.435355 4.179044 2.701402 2.141956 14 H 2.366047 2.056393 2.814617 2.331004 2.582080 15 H 3.041642 3.397947 3.751550 4.272040 3.453272 16 H 3.880755 3.624896 4.849196 4.467776 3.122670 11 12 13 14 15 11 C 0.000000 12 C 1.364114 0.000000 13 H 1.099014 2.148701 0.000000 14 H 1.095648 2.152619 1.860638 0.000000 15 H 2.151055 1.095858 3.119591 2.514435 0.000000 16 H 2.145263 1.100184 2.492833 3.119512 1.861515 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223900 -1.387346 -0.239110 2 6 0 -0.886214 -1.149679 0.516371 3 1 0 0.240727 -2.218448 -0.960354 4 1 0 -1.771966 -1.796996 0.435875 5 1 0 -0.888897 -0.493281 1.397675 6 6 0 1.331770 -0.491054 -0.243869 7 6 0 1.338961 0.644015 0.508131 8 1 0 2.140396 -0.689681 -0.963994 9 1 0 2.146179 1.383862 0.416432 10 1 0 0.678727 0.800315 1.372443 11 6 0 -0.375527 1.503274 -0.296725 12 6 0 -1.418152 0.623701 -0.287136 13 1 0 -0.365077 2.378265 0.368192 14 1 0 0.375140 1.498659 -1.094800 15 1 0 -1.562786 -0.103472 -1.094109 16 1 0 -2.280871 0.783311 0.376676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4070262 4.1661561 2.5372422 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257733837 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.137313350711 A.U. after 15 cycles Convg = 0.3692D-08 -V/T = 1.0064 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 -0.021592014 0.011750657 0.011795907 2 6 0.009615097 -0.004840793 0.021594199 3 1 0.000274801 0.000169589 0.000118997 4 1 0.000357878 0.000712040 0.000119214 5 1 0.001474194 -0.001232823 0.016448095 6 6 0.020748732 0.010916376 0.011224851 7 6 -0.008924953 -0.004708922 0.019298283 8 1 -0.000287758 0.000108034 -0.000063485 9 1 -0.000234326 0.000773316 -0.000188254 10 1 -0.001971681 -0.001172343 0.015846932 11 6 -0.003842614 -0.004955374 -0.022110786 12 6 0.003737119 -0.005657718 -0.023802264 13 1 0.000205567 -0.000972934 -0.002151253 14 1 -0.000709769 -0.000042110 -0.022008633 15 1 0.001219124 0.000293665 -0.023460837 16 1 -0.000069397 -0.001140660 -0.002660966 ------------------------------------------------------------------- Cartesian Forces: Max 0.023802264 RMS 0.010407664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014733724 RMS 0.003814608 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 --- -0.01961 0.00330 0.00719 0.01082 0.01192 Eigenvalues --- 0.01501 0.01621 0.01638 0.01647 0.01978 Eigenvalues --- 0.02309 0.02583 0.02628 0.02912 0.03289 Eigenvalues --- 0.03849 0.04163 0.04255 0.04616 0.04861 Eigenvalues --- 0.06686 0.06739 0.06798 0.07143 0.07742 Eigenvalues --- 0.08612 0.09185 0.10236 0.24767 0.25241 Eigenvalues --- 0.27848 0.29368 0.30307 0.36162 0.36300 Eigenvalues --- 0.36499 0.36709 0.36788 0.36950 0.62998 Eigenvalues --- 0.67103 0.76441 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 0.37231 0.31612 0.26966 -0.23935 -0.21923 D40 D44 D2 D36 A24 1 0.19765 0.19723 0.19329 0.19311 -0.19118 RFO step: Lambda0=2.612292426D-05 Lambda=-2.18480146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.01863074 RMS(Int)= 0.00016034 Iteration 2 RMS(Cart)= 0.00015274 RMS(Int)= 0.00009699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57696 0.00860 0.00000 0.00834 0.00825 2.58521 R2 2.07973 0.00027 0.00000 0.00187 0.00187 2.08161 R3 2.69293 -0.01212 0.00000 -0.02513 -0.02513 2.66781 R4 4.46056 0.01338 0.00000 0.09110 0.09104 4.55159 R5 2.07875 0.00036 0.00000 -0.00138 -0.00138 2.07737 R6 2.07660 0.00123 0.00000 -0.00270 -0.00293 2.07368 R7 3.81400 0.01179 0.00000 0.08910 0.08921 3.90321 R8 3.84778 0.01264 0.00000 0.12048 0.12059 3.96837 R9 3.94874 0.01473 0.00000 0.12307 0.12311 4.07185 R10 2.57304 0.00810 0.00000 0.00808 0.00797 2.58101 R11 2.08034 0.00023 0.00000 0.00171 0.00171 2.08205 R12 4.47118 0.01257 0.00000 0.09273 0.09272 4.56390 R13 2.07645 0.00026 0.00000 -0.00095 -0.00095 2.07550 R14 2.07644 0.00114 0.00000 -0.00269 -0.00285 2.07359 R15 3.93026 0.01061 0.00000 0.07412 0.07420 4.00446 R16 3.88602 0.01150 0.00000 0.11135 0.11144 3.99746 R17 3.96019 0.01401 0.00000 0.12069 0.12072 4.08092 R18 2.57780 0.00713 0.00000 0.00561 0.00560 2.58341 R19 2.07684 0.00072 0.00000 -0.00129 -0.00129 2.07555 R20 2.07048 0.00175 0.00000 0.00037 0.00035 2.07083 R21 2.07087 0.00204 0.00000 0.00073 0.00068 2.07155 R22 2.07905 0.00093 0.00000 -0.00148 -0.00148 2.07757 A1 2.10265 -0.00053 0.00000 -0.00608 -0.00602 2.09663 A2 2.12364 0.00164 0.00000 0.00526 0.00513 2.12877 A3 2.04980 -0.00105 0.00000 0.00169 0.00173 2.05153 A4 1.75681 -0.00022 0.00000 -0.00631 -0.00629 1.75052 A5 1.81847 0.00071 0.00000 -0.00526 -0.00524 1.81323 A6 2.10877 0.00009 0.00000 -0.00110 -0.00113 2.10764 A7 2.15364 -0.00041 0.00000 -0.00830 -0.00843 2.14521 A8 1.71847 -0.00078 0.00000 -0.01246 -0.01241 1.70606 A9 1.99130 0.00007 0.00000 0.00699 0.00710 1.99840 A10 1.85011 -0.00035 0.00000 -0.00101 -0.00102 1.84909 A11 1.54772 0.00062 0.00000 0.00519 0.00512 1.55284 A12 1.90350 0.00101 0.00000 0.00965 0.00987 1.91337 A13 2.12537 0.00172 0.00000 0.00463 0.00450 2.12987 A14 2.04851 -0.00111 0.00000 0.00203 0.00208 2.05059 A15 1.78830 0.00113 0.00000 0.00021 0.00022 1.78852 A16 2.10344 -0.00056 0.00000 -0.00613 -0.00607 2.09737 A17 1.78591 -0.00044 0.00000 -0.00991 -0.00989 1.77602 A18 2.11658 -0.00003 0.00000 -0.00254 -0.00259 2.11399 A19 2.15297 -0.00021 0.00000 -0.00591 -0.00605 2.14691 A20 1.69746 -0.00046 0.00000 -0.00769 -0.00765 1.68981 A21 1.99465 0.00002 0.00000 0.00563 0.00572 2.00037 A22 1.87038 -0.00067 0.00000 -0.00604 -0.00609 1.86429 A23 1.57023 0.00019 0.00000 -0.00226 -0.00227 1.56796 A24 1.84668 0.00130 0.00000 0.01650 0.01668 1.86337 A25 1.94009 -0.00151 0.00000 -0.00875 -0.00867 1.93142 A26 1.65787 0.00068 0.00000 -0.00792 -0.00793 1.64994 A27 1.73414 -0.00039 0.00000 -0.00496 -0.00496 1.72918 A28 1.34938 0.00146 0.00000 0.00206 0.00195 1.35133 A29 1.80707 -0.00034 0.00000 0.00976 0.00988 1.81696 A30 2.11341 0.00088 0.00000 0.00231 0.00228 2.11568 A31 2.12477 -0.00201 0.00000 -0.00299 -0.00309 2.12167 A32 2.02365 0.00111 0.00000 -0.00061 -0.00050 2.02315 A33 1.94755 -0.00161 0.00000 -0.00781 -0.00772 1.93984 A34 1.66487 0.00078 0.00000 -0.01072 -0.01069 1.65418 A35 1.72820 -0.00035 0.00000 -0.00428 -0.00435 1.72385 A36 1.84675 -0.00050 0.00000 0.00653 0.00671 1.85346 A37 1.35889 0.00165 0.00000 0.00177 0.00165 1.36054 A38 2.12183 -0.00209 0.00000 -0.00309 -0.00315 2.11867 A39 2.10604 0.00091 0.00000 0.00337 0.00332 2.10936 A40 2.02315 0.00115 0.00000 -0.00105 -0.00093 2.02221 A41 1.58939 0.00053 0.00000 -0.01684 -0.01679 1.57260 A42 1.56508 0.00056 0.00000 -0.01387 -0.01383 1.55125 D1 0.02602 0.00003 0.00000 -0.00403 -0.00398 0.02205 D2 2.89372 -0.00107 0.00000 -0.01389 -0.01381 2.87991 D3 -1.97089 0.00099 0.00000 0.00671 0.00666 -1.96423 D4 3.03662 0.00054 0.00000 0.00408 0.00407 3.04069 D5 -0.37886 -0.00056 0.00000 -0.00579 -0.00576 -0.38463 D6 1.03971 0.00150 0.00000 0.01482 0.01470 1.05441 D7 0.00370 -0.00007 0.00000 -0.00093 -0.00093 0.00277 D8 -3.02227 -0.00053 0.00000 -0.00569 -0.00567 -3.02794 D9 -1.08258 -0.00083 0.00000 -0.01664 -0.01657 -1.09915 D10 3.01810 0.00045 0.00000 0.00637 0.00635 3.02445 D11 -0.00787 -0.00001 0.00000 0.00161 0.00161 -0.00626 D12 1.93182 -0.00030 0.00000 -0.00935 -0.00929 1.92253 D13 1.09370 0.00074 0.00000 0.01667 0.01659 1.11028 D14 -1.93227 0.00028 0.00000 0.01190 0.01184 -1.92043 D15 0.00742 -0.00001 0.00000 0.00095 0.00094 0.00836 D16 -3.14039 -0.00083 0.00000 -0.00606 -0.00609 3.13671 D17 -1.00941 -0.00181 0.00000 -0.00882 -0.00874 -1.01815 D18 -0.90535 0.00089 0.00000 -0.00546 -0.00536 -0.91071 D19 -3.10509 0.00005 0.00000 -0.00020 -0.00027 -3.10536 D20 -3.09682 0.00128 0.00000 0.00187 0.00189 -3.09493 D21 0.98663 0.00045 0.00000 0.00713 0.00697 0.99360 D22 -3.02339 -0.00054 0.00000 -0.00327 -0.00326 -3.02665 D23 0.33835 0.00071 0.00000 0.01218 0.01215 0.35050 D24 -1.01318 -0.00173 0.00000 -0.01749 -0.01742 -1.03060 D25 -0.00101 -0.00010 0.00000 0.00220 0.00217 0.00116 D26 -2.92246 0.00115 0.00000 0.01765 0.01758 -2.90488 D27 2.00921 -0.00128 0.00000 -0.01202 -0.01200 1.99721 D28 0.98906 0.00185 0.00000 0.00710 0.00704 0.99609 D29 3.11874 0.00090 0.00000 0.00547 0.00551 3.12424 D30 0.88861 -0.00080 0.00000 0.00324 0.00314 0.89176 D31 3.08996 -0.00001 0.00000 -0.00185 -0.00179 3.08817 D32 3.08677 -0.00131 0.00000 -0.00554 -0.00555 3.08121 D33 -0.99507 -0.00052 0.00000 -0.01062 -0.01049 -1.00555 D34 0.00847 0.00002 0.00000 0.00183 0.00178 0.01025 D35 0.52232 -0.00140 0.00000 -0.01618 -0.01590 0.50642 D36 -1.48339 0.00046 0.00000 -0.01977 -0.01966 -1.50305 D37 1.93904 0.00039 0.00000 -0.01635 -0.01627 1.92277 D38 -0.50209 0.00128 0.00000 0.01740 0.01713 -0.48496 D39 0.01177 -0.00014 0.00000 -0.00061 -0.00056 0.01121 D40 -1.99394 0.00172 0.00000 -0.00421 -0.00431 -1.99826 D41 1.42849 0.00164 0.00000 -0.00078 -0.00093 1.42756 D42 -1.91166 -0.00026 0.00000 0.01773 0.01760 -1.89406 D43 -1.39781 -0.00167 0.00000 -0.00028 -0.00009 -1.39790 D44 2.87967 0.00018 0.00000 -0.00388 -0.00384 2.87583 D45 0.01891 0.00011 0.00000 -0.00045 -0.00046 0.01845 D46 1.45950 -0.00031 0.00000 0.02467 0.02451 1.48401 D47 1.97335 -0.00172 0.00000 0.00666 0.00682 1.98018 D48 -0.03236 0.00013 0.00000 0.00307 0.00307 -0.02929 D49 -2.89311 0.00006 0.00000 0.00649 0.00645 -2.88666 D50 0.64581 -0.00075 0.00000 -0.01397 -0.01377 0.63204 D51 -1.27789 0.00098 0.00000 -0.01351 -0.01333 -1.29122 D52 2.08216 0.00094 0.00000 -0.00729 -0.00714 2.07502 D53 -0.63785 0.00080 0.00000 0.01556 0.01539 -0.62247 D54 1.30683 -0.00117 0.00000 0.01337 0.01321 1.32003 D55 -2.10303 -0.00110 0.00000 0.01080 0.01066 -2.09237 Item Value Threshold Converged? Maximum Force 0.014734 0.000450 NO RMS Force 0.003815 0.000300 NO Maximum Displacement 0.081242 0.001800 NO RMS Displacement 0.018635 0.001200 NO Predicted change in Energy=-9.410970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841266 0.670859 0.096321 2 6 0 -1.116516 -0.487338 0.026805 3 1 0 -1.332535 1.645953 0.034907 4 1 0 -0.021799 -0.460576 -0.069786 5 1 0 -1.523992 -1.463999 0.317075 6 6 0 -3.253003 0.670133 0.099939 7 6 0 -3.977002 -0.486313 0.037499 8 1 0 -3.762217 1.645746 0.047202 9 1 0 -5.070194 -0.466753 -0.066586 10 1 0 -3.560242 -1.467307 0.298308 11 6 0 -3.197455 -1.171757 -1.809913 12 6 0 -1.830595 -1.153947 -1.793074 13 1 0 -3.754709 -2.118083 -1.793540 14 1 0 -3.779742 -0.277260 -2.058248 15 1 0 -1.268070 -0.250027 -2.054204 16 1 0 -1.254580 -2.090282 -1.780043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368033 0.000000 3 H 1.101539 2.144216 0.000000 4 H 2.148998 1.099296 2.483235 0.000000 5 H 2.169565 1.097342 3.128590 1.847459 0.000000 6 C 1.411742 2.430980 2.155144 3.427533 2.755203 7 C 2.429789 2.860506 3.397024 3.956742 2.655427 8 H 2.154733 3.398558 2.429713 4.294299 3.840963 9 H 3.427342 3.954834 4.294638 5.048399 3.703679 10 H 2.750896 2.646856 3.837244 3.697239 2.036339 11 C 2.977954 2.858719 3.849777 3.690340 2.722125 12 C 2.626756 2.065487 3.380684 2.592726 2.154731 13 H 3.874408 3.596254 4.835092 4.433201 3.139843 14 H 3.049391 3.388856 3.750849 4.255551 3.484094 15 H 2.408598 2.099973 2.821929 2.352751 2.676227 16 H 3.389520 2.419337 4.154465 2.664708 2.205157 6 7 8 9 10 6 C 0.000000 7 C 1.365812 0.000000 8 H 1.101772 2.142872 0.000000 9 H 2.149982 1.098309 2.487248 0.000000 10 H 2.168501 1.097297 3.129688 1.847758 0.000000 11 C 2.653899 2.119070 3.421426 2.653935 2.159528 12 C 2.988982 2.898931 3.867307 3.734702 2.731987 13 H 3.407509 2.462680 4.189845 2.727593 2.199353 14 H 2.415114 2.115365 2.851522 2.380733 2.649103 15 H 3.070339 3.430651 3.772351 4.295781 3.502875 16 H 3.892033 3.645238 4.856437 4.486724 3.166026 11 12 13 14 15 11 C 0.000000 12 C 1.367080 0.000000 13 H 1.098332 2.152155 0.000000 14 H 1.095834 2.153618 1.859927 0.000000 15 H 2.152159 1.096218 3.121049 2.511822 0.000000 16 H 2.149267 1.099403 2.500320 3.121040 1.860614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784400 1.165091 -0.256959 2 6 0 0.307898 1.427947 0.523620 3 1 0 -1.130168 1.908616 -0.992487 4 1 0 0.839280 2.386850 0.442442 5 1 0 0.553106 0.846373 1.421287 6 6 0 -1.413403 -0.098773 -0.261178 7 6 0 -0.970316 -1.131076 0.515653 8 1 0 -2.217258 -0.264337 -0.996234 9 1 0 -1.401568 -2.136927 0.423083 10 1 0 -0.337378 -0.984818 1.399994 11 6 0 0.988343 -1.227538 -0.287345 12 6 0 1.573607 0.007912 -0.281190 13 1 0 1.323364 -2.019595 0.395839 14 1 0 0.328092 -1.545413 -1.102131 15 1 0 1.424208 0.714624 -1.105769 16 1 0 2.407943 0.233244 0.398366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3795049 4.0648122 2.5067847 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3988561884 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.127344231759 A.U. after 17 cycles Convg = 0.9699D-08 -V/T = 1.0059 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 -0.001422928 0.004218828 0.009209366 2 6 0.006096757 0.003316681 0.021704724 3 1 0.000446107 -0.000028902 -0.000339612 4 1 -0.000012239 0.000367745 -0.000728359 5 1 0.000989775 -0.001733454 0.011664967 6 6 0.001185486 0.003915922 0.008928640 7 6 -0.005637535 0.002382718 0.018621437 8 1 -0.000458343 -0.000048255 -0.000464491 9 1 -0.000045196 0.000488142 -0.000704754 10 1 -0.001338019 -0.001543473 0.011411545 11 6 0.005110214 -0.004364337 -0.019851300 12 6 -0.005304809 -0.005551871 -0.022808061 13 1 0.000174694 -0.000640318 -0.000670398 14 1 -0.000569215 -0.000140353 -0.017075593 15 1 0.000886218 0.000054164 -0.017913761 16 1 -0.000100965 -0.000693237 -0.000984350 ------------------------------------------------------------------- Cartesian Forces: Max 0.022808061 RMS 0.007926150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011766024 RMS 0.002775748 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 --- -0.02584 0.00334 0.00718 0.01062 0.01139 Eigenvalues --- 0.01302 0.01512 0.01626 0.01648 0.01974 Eigenvalues --- 0.02267 0.02542 0.02627 0.02907 0.02943 Eigenvalues --- 0.03371 0.03845 0.04245 0.04285 0.04839 Eigenvalues --- 0.06674 0.06714 0.06864 0.07137 0.07728 Eigenvalues --- 0.08609 0.09180 0.10224 0.25065 0.25161 Eigenvalues --- 0.27784 0.29291 0.30195 0.36160 0.36289 Eigenvalues --- 0.36500 0.36705 0.36785 0.36952 0.63018 Eigenvalues --- 0.67102 0.76416 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 0.46518 0.38708 0.24869 -0.20945 -0.20308 D44 D2 D49 D40 A24 1 0.18119 0.17688 -0.16837 0.16723 -0.16375 RFO step: Lambda0=7.277630688D-03 Lambda=-1.77524899D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02285729 RMS(Int)= 0.00088228 Iteration 2 RMS(Cart)= 0.00071858 RMS(Int)= 0.00045476 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00045476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58521 0.00112 0.00000 0.01005 0.00955 2.59476 R2 2.08161 0.00020 0.00000 -0.00160 -0.00160 2.08000 R3 2.66781 0.00163 0.00000 0.00725 0.00747 2.67527 R4 4.55159 0.00969 0.00000 0.11903 0.11915 4.67074 R5 2.07737 0.00006 0.00000 0.00107 0.00107 2.07844 R6 2.07368 0.00165 0.00000 0.00279 0.00326 2.07693 R7 3.90321 0.01177 0.00000 -0.04972 -0.05000 3.85320 R8 3.96837 0.01051 0.00000 0.08337 0.08369 4.05206 R9 4.07185 0.01144 0.00000 0.10211 0.10185 4.17371 R10 2.58101 0.00128 0.00000 0.00945 0.00899 2.59000 R11 2.08205 0.00019 0.00000 -0.00144 -0.00144 2.08061 R12 4.56390 0.00913 0.00000 0.10001 0.10022 4.66413 R13 2.07550 0.00012 0.00000 0.00065 0.00065 2.07615 R14 2.07359 0.00151 0.00000 0.00200 0.00236 2.07595 R15 4.00446 0.01041 0.00000 -0.03951 -0.03982 3.96464 R16 3.99746 0.00949 0.00000 0.08086 0.08110 4.07856 R17 4.08092 0.01084 0.00000 0.09845 0.09833 4.17925 R18 2.58341 -0.00006 0.00000 0.01295 0.01273 2.59614 R19 2.07555 0.00045 0.00000 0.00069 0.00069 2.07623 R20 2.07083 0.00154 0.00000 0.00027 0.00042 2.07124 R21 2.07155 0.00167 0.00000 0.00095 0.00121 2.07276 R22 2.07757 0.00053 0.00000 0.00108 0.00108 2.07865 A1 2.09663 -0.00051 0.00000 0.00121 0.00108 2.09771 A2 2.12877 0.00044 0.00000 -0.01307 -0.01335 2.11542 A3 2.05153 0.00006 0.00000 0.00835 0.00825 2.05978 A4 1.75052 -0.00009 0.00000 -0.01865 -0.01819 1.73233 A5 1.81323 -0.00092 0.00000 -0.00639 -0.00691 1.80633 A6 2.10764 -0.00003 0.00000 -0.00778 -0.00798 2.09965 A7 2.14521 0.00021 0.00000 -0.00416 -0.00568 2.13954 A8 1.70606 -0.00015 0.00000 0.01900 0.01901 1.72507 A9 1.99840 -0.00010 0.00000 -0.00461 -0.00515 1.99325 A10 1.84909 -0.00043 0.00000 -0.03034 -0.03075 1.81834 A11 1.55284 0.00023 0.00000 -0.03215 -0.03174 1.52110 A12 1.91337 -0.00072 0.00000 0.07039 0.07013 1.98350 A13 2.12987 0.00049 0.00000 -0.01207 -0.01231 2.11756 A14 2.05059 0.00000 0.00000 0.00798 0.00792 2.05851 A15 1.78852 -0.00050 0.00000 -0.01088 -0.01124 1.77729 A16 2.09737 -0.00050 0.00000 0.00111 0.00099 2.09836 A17 1.77602 -0.00027 0.00000 -0.01685 -0.01653 1.75949 A18 2.11399 -0.00013 0.00000 -0.00617 -0.00634 2.10765 A19 2.14691 0.00015 0.00000 -0.00276 -0.00387 2.14304 A20 1.68981 0.00004 0.00000 0.01372 0.01368 1.70349 A21 2.00037 -0.00004 0.00000 -0.00267 -0.00299 1.99738 A22 1.86429 -0.00056 0.00000 -0.02731 -0.02764 1.83665 A23 1.56796 0.00001 0.00000 -0.02703 -0.02675 1.54122 A24 1.86337 -0.00023 0.00000 0.06438 0.06418 1.92754 A25 1.93142 -0.00028 0.00000 -0.00004 -0.00024 1.93119 A26 1.64994 0.00034 0.00000 0.00329 0.00312 1.65305 A27 1.72918 0.00040 0.00000 -0.00423 -0.00337 1.72581 A28 1.35133 0.00075 0.00000 0.00810 0.00784 1.35918 A29 1.81696 -0.00094 0.00000 0.05329 0.05297 1.86993 A30 2.11568 0.00008 0.00000 -0.00834 -0.00841 2.10727 A31 2.12167 -0.00056 0.00000 -0.00831 -0.00977 2.11191 A32 2.02315 0.00047 0.00000 0.00363 0.00321 2.02636 A33 1.93984 -0.00050 0.00000 -0.00505 -0.00531 1.93453 A34 1.65418 0.00052 0.00000 0.01294 0.01282 1.66700 A35 1.72385 0.00034 0.00000 -0.00517 -0.00413 1.71972 A36 1.85346 -0.00117 0.00000 0.05755 0.05719 1.91065 A37 1.36054 0.00091 0.00000 0.01521 0.01491 1.37545 A38 2.11867 -0.00056 0.00000 -0.01049 -0.01208 2.10659 A39 2.10936 0.00010 0.00000 -0.01041 -0.01064 2.09872 A40 2.02221 0.00048 0.00000 0.00238 0.00146 2.02368 A41 1.57260 0.00046 0.00000 -0.04846 -0.04843 1.52417 A42 1.55125 0.00053 0.00000 -0.05611 -0.05591 1.49534 D1 0.02205 -0.00041 0.00000 0.00464 0.00460 0.02664 D2 2.87991 -0.00011 0.00000 -0.06805 -0.06814 2.81177 D3 -1.96423 0.00024 0.00000 0.03178 0.03236 -1.93188 D4 3.04069 -0.00046 0.00000 -0.02911 -0.02908 3.01161 D5 -0.38463 -0.00016 0.00000 -0.10180 -0.10182 -0.48645 D6 1.05441 0.00019 0.00000 -0.00197 -0.00132 1.05309 D7 0.00277 -0.00006 0.00000 0.00119 0.00119 0.00396 D8 -3.02794 0.00006 0.00000 0.03180 0.03185 -2.99609 D9 -1.09915 -0.00058 0.00000 0.00796 0.00810 -1.09105 D10 3.02445 -0.00015 0.00000 -0.03216 -0.03222 2.99223 D11 -0.00626 -0.00003 0.00000 -0.00155 -0.00156 -0.00782 D12 1.92253 -0.00067 0.00000 -0.02539 -0.02531 1.89722 D13 1.11028 0.00051 0.00000 -0.00916 -0.00935 1.10093 D14 -1.92043 0.00063 0.00000 0.02145 0.02131 -1.89912 D15 0.00836 -0.00001 0.00000 -0.00239 -0.00244 0.00592 D16 3.13671 -0.00021 0.00000 -0.02290 -0.02313 3.11358 D17 -1.01815 -0.00051 0.00000 -0.02367 -0.02377 -1.04192 D18 -0.91071 0.00035 0.00000 -0.00416 -0.00469 -0.91540 D19 -3.10536 0.00014 0.00000 0.00267 0.00259 -3.10277 D20 -3.09493 0.00061 0.00000 0.00711 0.00713 -3.08780 D21 0.99360 0.00040 0.00000 0.01394 0.01441 1.00801 D22 -3.02665 0.00028 0.00000 0.03109 0.03104 -2.99561 D23 0.35050 0.00041 0.00000 0.09289 0.09288 0.44337 D24 -1.03060 -0.00043 0.00000 0.00467 0.00414 -1.02646 D25 0.00116 0.00019 0.00000 0.00007 0.00009 0.00125 D26 -2.90488 0.00032 0.00000 0.06187 0.06193 -2.84295 D27 1.99721 -0.00052 0.00000 -0.02635 -0.02681 1.97040 D28 0.99609 0.00057 0.00000 0.02653 0.02641 1.02250 D29 3.12424 0.00028 0.00000 0.02451 0.02463 -3.13431 D30 0.89176 -0.00031 0.00000 0.00832 0.00866 0.90042 D31 3.08817 -0.00015 0.00000 0.00059 0.00069 3.08886 D32 3.08121 -0.00064 0.00000 -0.00213 -0.00215 3.07906 D33 -1.00555 -0.00048 0.00000 -0.00986 -0.01013 -1.01568 D34 0.01025 -0.00006 0.00000 -0.00310 -0.00307 0.00718 D35 0.50642 -0.00097 0.00000 -0.01048 -0.01111 0.49531 D36 -1.50305 0.00050 0.00000 -0.07419 -0.07435 -1.57740 D37 1.92277 0.00031 0.00000 0.00361 0.00316 1.92592 D38 -0.48496 0.00078 0.00000 0.00415 0.00478 -0.48018 D39 0.01121 -0.00013 0.00000 -0.00323 -0.00326 0.00794 D40 -1.99826 0.00134 0.00000 -0.06694 -0.06650 -2.06476 D41 1.42756 0.00115 0.00000 0.01086 0.01100 1.43856 D42 -1.89406 -0.00033 0.00000 -0.00233 -0.00188 -1.89594 D43 -1.39790 -0.00124 0.00000 -0.00970 -0.00992 -1.40782 D44 2.87583 0.00023 0.00000 -0.07342 -0.07316 2.80266 D45 0.01845 0.00003 0.00000 0.00439 0.00434 0.02280 D46 1.48401 -0.00035 0.00000 0.06410 0.06431 1.54832 D47 1.98018 -0.00126 0.00000 0.05672 0.05627 2.03644 D48 -0.02929 0.00021 0.00000 -0.00699 -0.00697 -0.03626 D49 -2.88666 0.00002 0.00000 0.07081 0.07054 -2.81613 D50 0.63204 -0.00121 0.00000 -0.01530 -0.01427 0.61778 D51 -1.29122 -0.00073 0.00000 -0.04562 -0.04493 -1.33615 D52 2.07502 -0.00071 0.00000 0.01892 0.01974 2.09476 D53 -0.62247 0.00126 0.00000 0.01208 0.01084 -0.61163 D54 1.32003 0.00049 0.00000 0.04383 0.04297 1.36300 D55 -2.09237 0.00063 0.00000 -0.03215 -0.03312 -2.12549 Item Value Threshold Converged? Maximum Force 0.011766 0.000450 NO RMS Force 0.002776 0.000300 NO Maximum Displacement 0.117366 0.001800 NO RMS Displacement 0.022926 0.001200 NO Predicted change in Energy=-4.568517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840813 0.672990 0.113847 2 6 0 -1.128859 -0.497294 0.019389 3 1 0 -1.324734 1.642360 0.039644 4 1 0 -0.036394 -0.473681 -0.105756 5 1 0 -1.520527 -1.459111 0.379182 6 6 0 -3.256498 0.671946 0.118349 7 6 0 -3.968509 -0.496077 0.033335 8 1 0 -3.773360 1.642029 0.054950 9 1 0 -5.058969 -0.480989 -0.099730 10 1 0 -3.563447 -1.464594 0.356917 11 6 0 -3.198271 -1.157680 -1.802589 12 6 0 -1.824646 -1.142525 -1.785380 13 1 0 -3.749517 -2.108045 -1.794536 14 1 0 -3.768913 -0.271744 -2.103956 15 1 0 -1.270406 -0.251985 -2.106086 16 1 0 -1.260056 -2.086551 -1.784919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373086 0.000000 3 H 1.100691 2.148696 0.000000 4 H 2.149187 1.099863 2.481650 0.000000 5 H 2.172289 1.099066 3.126139 1.846317 0.000000 6 C 1.415693 2.429765 2.163241 3.425164 2.760984 7 C 2.429052 2.839684 3.400367 3.934638 2.653236 8 H 2.162694 3.401669 2.448674 4.297321 3.846746 9 H 3.425465 3.931948 4.297970 5.022583 3.702249 10 H 2.756051 2.641365 3.842611 3.692705 2.043048 11 C 2.977712 2.835167 3.839816 3.653020 2.768720 12 C 2.627436 2.039027 3.366928 2.542899 2.208630 13 H 3.875466 3.571091 4.827974 4.394360 3.180340 14 H 3.086866 3.395489 3.772642 4.238546 3.554019 15 H 2.471648 2.144260 2.862804 2.360774 2.774215 16 H 3.399656 2.408003 4.151866 2.630264 2.268229 6 7 8 9 10 6 C 0.000000 7 C 1.370570 0.000000 8 H 1.101012 2.147102 0.000000 9 H 2.150748 1.098652 2.486749 0.000000 10 H 2.171620 1.098547 3.128315 1.847320 0.000000 11 C 2.653473 2.098000 3.408746 2.611482 2.211564 12 C 2.994442 2.884747 3.864976 3.706735 2.777875 13 H 3.410359 2.446940 4.181414 2.689674 2.253309 14 H 2.468149 2.158281 2.885034 2.392686 2.742444 15 H 3.121909 3.452023 3.810793 4.293147 3.576987 16 H 3.900964 3.629239 4.858408 4.455271 3.206229 11 12 13 14 15 11 C 0.000000 12 C 1.373816 0.000000 13 H 1.098695 2.153472 0.000000 14 H 1.096055 2.154048 1.862288 0.000000 15 H 2.151524 1.096857 3.112557 2.498586 0.000000 16 H 2.149370 1.099977 2.489573 3.112824 1.862495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810352 1.156450 -0.257321 2 6 0 0.289990 1.416196 0.521874 3 1 0 -1.147648 1.893424 -1.002050 4 1 0 0.825851 2.371745 0.424519 5 1 0 0.490230 0.880872 1.460639 6 6 0 -1.420711 -0.120900 -0.262088 7 6 0 -0.939570 -1.143475 0.513353 8 1 0 -2.209165 -0.313195 -1.006124 9 1 0 -1.330858 -2.164167 0.403272 10 1 0 -0.369357 -0.972390 1.436603 11 6 0 0.999907 -1.207660 -0.284088 12 6 0 1.569238 0.042597 -0.274607 13 1 0 1.353221 -1.990791 0.400752 14 1 0 0.395853 -1.546508 -1.133580 15 1 0 1.458054 0.715054 -1.133988 16 1 0 2.402810 0.266706 0.407216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963997 4.0614409 2.5180025 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3299757084 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.122546123135 A.U. after 13 cycles Convg = 0.4269D-08 -V/T = 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017331245 0.006695378 0.006678502 2 6 0.005023944 -0.004955673 0.011289210 3 1 0.000038982 0.000062327 0.000234971 4 1 0.000234329 0.000429829 -0.000096131 5 1 0.000737374 -0.000588957 0.009200046 6 6 0.016805967 0.006315753 0.006730437 7 6 -0.004089555 -0.005037688 0.009486172 8 1 -0.000052595 0.000013025 0.000021594 9 1 -0.000151702 0.000488993 -0.000309094 10 1 -0.001130102 -0.000538133 0.009373833 11 6 -0.003535866 -0.000666408 -0.009718786 12 6 0.003054052 -0.001133698 -0.011220145 13 1 -0.000035357 -0.000275185 -0.000389405 14 1 -0.000488157 -0.000333456 -0.015222398 15 1 0.000766782 -0.000195050 -0.015602058 16 1 0.000153149 -0.000281059 -0.000456747 ------------------------------------------------------------------- Cartesian Forces: Max 0.017331245 RMS 0.006394935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011408417 RMS 0.002296901 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 --- -0.04379 0.00335 0.00718 0.01070 0.01211 Eigenvalues --- 0.01488 0.01604 0.01628 0.01642 0.01969 Eigenvalues --- 0.02272 0.02576 0.02613 0.02892 0.03283 Eigenvalues --- 0.03525 0.03824 0.04206 0.04256 0.04831 Eigenvalues --- 0.06591 0.06639 0.06784 0.07081 0.07694 Eigenvalues --- 0.08541 0.09060 0.10130 0.24797 0.25198 Eigenvalues --- 0.27487 0.28970 0.29961 0.36151 0.36285 Eigenvalues --- 0.36483 0.36690 0.36765 0.36940 0.62876 Eigenvalues --- 0.66946 0.76367 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 0.43701 0.37433 0.24854 -0.21811 -0.21044 D2 D44 A24 D40 D49 1 0.18645 0.18227 -0.18061 0.17725 -0.17247 RFO step: Lambda0=1.213261761D-06 Lambda=-1.13793143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.01790855 RMS(Int)= 0.00019761 Iteration 2 RMS(Cart)= 0.00016467 RMS(Int)= 0.00011274 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59476 0.00529 0.00000 0.00633 0.00619 2.60095 R2 2.08000 0.00006 0.00000 0.00160 0.00160 2.08161 R3 2.67527 -0.01141 0.00000 -0.02533 -0.02533 2.64995 R4 4.67074 0.00781 0.00000 0.09998 0.09993 4.77066 R5 2.07844 0.00025 0.00000 -0.00124 -0.00124 2.07720 R6 2.07693 0.00029 0.00000 -0.00137 -0.00153 2.07540 R7 3.85320 0.00514 0.00000 0.07034 0.07041 3.92361 R8 4.05206 0.00744 0.00000 0.12617 0.12626 4.17833 R9 4.17371 0.00790 0.00000 0.11176 0.11180 4.28550 R10 2.59000 0.00498 0.00000 0.00639 0.00617 2.59617 R11 2.08061 0.00003 0.00000 0.00139 0.00139 2.08201 R12 4.66413 0.00747 0.00000 0.10512 0.10516 4.76929 R13 2.07615 0.00019 0.00000 -0.00059 -0.00059 2.07557 R14 2.07595 0.00024 0.00000 -0.00112 -0.00118 2.07477 R15 3.96464 0.00425 0.00000 0.04455 0.04459 4.00923 R16 4.07856 0.00683 0.00000 0.11780 0.11784 4.19640 R17 4.17925 0.00767 0.00000 0.11356 0.11358 4.29283 R18 2.59614 0.00408 0.00000 0.00514 0.00514 2.60127 R19 2.07623 0.00025 0.00000 -0.00028 -0.00028 2.07595 R20 2.07124 0.00077 0.00000 0.00114 0.00122 2.07247 R21 2.07276 0.00091 0.00000 0.00149 0.00150 2.07426 R22 2.07865 0.00032 0.00000 -0.00064 -0.00064 2.07801 A1 2.09771 -0.00026 0.00000 -0.00568 -0.00569 2.09202 A2 2.11542 0.00120 0.00000 0.00368 0.00361 2.11903 A3 2.05978 -0.00087 0.00000 0.00259 0.00265 2.06243 A4 1.73233 -0.00026 0.00000 -0.00666 -0.00660 1.72573 A5 1.80633 0.00079 0.00000 -0.00692 -0.00694 1.79939 A6 2.09965 0.00020 0.00000 0.00036 0.00029 2.09995 A7 2.13954 -0.00066 0.00000 -0.00969 -0.00979 2.12974 A8 1.72507 -0.00069 0.00000 -0.01253 -0.01253 1.71253 A9 1.99325 0.00020 0.00000 0.00652 0.00665 1.99990 A10 1.81834 -0.00029 0.00000 -0.00493 -0.00495 1.81339 A11 1.52110 0.00018 0.00000 -0.00030 -0.00029 1.52081 A12 1.98350 0.00113 0.00000 0.01284 0.01301 1.99651 A13 2.11756 0.00121 0.00000 0.00293 0.00287 2.12043 A14 2.05851 -0.00091 0.00000 0.00294 0.00300 2.06151 A15 1.77729 0.00110 0.00000 0.00171 0.00166 1.77895 A16 2.09836 -0.00024 0.00000 -0.00583 -0.00584 2.09252 A17 1.75949 -0.00047 0.00000 -0.01394 -0.01383 1.74566 A18 2.10765 0.00008 0.00000 -0.00241 -0.00253 2.10512 A19 2.14304 -0.00049 0.00000 -0.00799 -0.00820 2.13484 A20 1.70349 -0.00042 0.00000 -0.00577 -0.00580 1.69769 A21 1.99738 0.00012 0.00000 0.00500 0.00510 2.00248 A22 1.83665 -0.00055 0.00000 -0.01246 -0.01255 1.82410 A23 1.54122 -0.00016 0.00000 -0.01056 -0.01046 1.53076 A24 1.92754 0.00149 0.00000 0.02725 0.02735 1.95489 A25 1.93119 -0.00114 0.00000 -0.00725 -0.00723 1.92396 A26 1.65305 -0.00006 0.00000 -0.01526 -0.01539 1.63766 A27 1.72581 -0.00057 0.00000 -0.00517 -0.00505 1.72076 A28 1.35918 0.00049 0.00000 -0.00718 -0.00728 1.35190 A29 1.86993 0.00074 0.00000 0.02785 0.02791 1.89784 A30 2.10727 0.00078 0.00000 0.00085 0.00079 2.10806 A31 2.11191 -0.00123 0.00000 -0.00310 -0.00340 2.10851 A32 2.02636 0.00038 0.00000 -0.00235 -0.00213 2.02423 A33 1.93453 -0.00108 0.00000 -0.00628 -0.00624 1.92829 A34 1.66700 -0.00013 0.00000 -0.01892 -0.01898 1.64803 A35 1.71972 -0.00048 0.00000 -0.00407 -0.00408 1.71563 A36 1.91065 0.00056 0.00000 0.01979 0.01996 1.93061 A37 1.37545 0.00050 0.00000 -0.00866 -0.00875 1.36670 A38 2.10659 -0.00125 0.00000 -0.00274 -0.00293 2.10366 A39 2.09872 0.00085 0.00000 0.00301 0.00294 2.10166 A40 2.02368 0.00034 0.00000 -0.00271 -0.00249 2.02118 A41 1.52417 -0.00063 0.00000 -0.03412 -0.03403 1.49014 A42 1.49534 -0.00050 0.00000 -0.02678 -0.02674 1.46861 D1 0.02664 -0.00006 0.00000 -0.00821 -0.00819 0.01846 D2 2.81177 -0.00087 0.00000 -0.01641 -0.01633 2.79543 D3 -1.93188 0.00068 0.00000 0.00640 0.00640 -1.92548 D4 3.01161 0.00037 0.00000 -0.00357 -0.00360 3.00801 D5 -0.48645 -0.00043 0.00000 -0.01176 -0.01175 -0.49820 D6 1.05309 0.00112 0.00000 0.01105 0.01099 1.06408 D7 0.00396 -0.00004 0.00000 -0.00070 -0.00071 0.00326 D8 -2.99609 -0.00044 0.00000 -0.00050 -0.00046 -2.99655 D9 -1.09105 -0.00068 0.00000 -0.01498 -0.01482 -1.10587 D10 2.99223 0.00044 0.00000 0.00313 0.00308 2.99531 D11 -0.00782 0.00003 0.00000 0.00332 0.00332 -0.00450 D12 1.89722 -0.00021 0.00000 -0.01116 -0.01104 1.88618 D13 1.10093 0.00063 0.00000 0.01452 0.01438 1.11531 D14 -1.89912 0.00022 0.00000 0.01472 0.01462 -1.88450 D15 0.00592 -0.00002 0.00000 0.00023 0.00026 0.00618 D16 3.11358 -0.00054 0.00000 -0.00760 -0.00757 3.10601 D17 -1.04192 -0.00132 0.00000 -0.00972 -0.00952 -1.05144 D18 -0.91540 0.00059 0.00000 -0.00506 -0.00495 -0.92034 D19 -3.10277 0.00011 0.00000 0.00408 0.00394 -3.09883 D20 -3.08780 0.00076 0.00000 0.00151 0.00154 -3.08626 D21 1.00801 0.00028 0.00000 0.01065 0.01043 1.01844 D22 -2.99561 -0.00040 0.00000 0.00307 0.00311 -2.99250 D23 0.44337 0.00074 0.00000 0.02456 0.02454 0.46792 D24 -1.02646 -0.00135 0.00000 -0.01725 -0.01726 -1.04372 D25 0.00125 -0.00004 0.00000 0.00359 0.00358 0.00483 D26 -2.84295 0.00110 0.00000 0.02508 0.02501 -2.81794 D27 1.97040 -0.00098 0.00000 -0.01673 -0.01679 1.95361 D28 1.02250 0.00137 0.00000 0.01040 0.01028 1.03278 D29 -3.13431 0.00060 0.00000 0.00909 0.00909 -3.12522 D30 0.90042 -0.00051 0.00000 0.00444 0.00442 0.90484 D31 3.08886 -0.00008 0.00000 -0.00522 -0.00508 3.08378 D32 3.07906 -0.00080 0.00000 -0.00503 -0.00502 3.07405 D33 -1.01568 -0.00036 0.00000 -0.01469 -0.01451 -1.03019 D34 0.00718 0.00002 0.00000 0.00117 0.00108 0.00827 D35 0.49531 -0.00082 0.00000 -0.01441 -0.01431 0.48100 D36 -1.57740 -0.00054 0.00000 -0.03498 -0.03499 -1.61239 D37 1.92592 -0.00045 0.00000 -0.02656 -0.02661 1.89932 D38 -0.48018 0.00078 0.00000 0.01487 0.01477 -0.46540 D39 0.00794 -0.00006 0.00000 -0.00070 -0.00062 0.00732 D40 -2.06476 0.00022 0.00000 -0.02128 -0.02130 -2.08606 D41 1.43856 0.00031 0.00000 -0.01285 -0.01291 1.42565 D42 -1.89594 0.00049 0.00000 0.02617 0.02613 -1.86981 D43 -1.40782 -0.00035 0.00000 0.01059 0.01073 -1.39709 D44 2.80266 -0.00007 0.00000 -0.00998 -0.00995 2.79271 D45 0.02280 0.00002 0.00000 -0.00156 -0.00156 0.02124 D46 1.54832 0.00071 0.00000 0.04459 0.04452 1.59284 D47 2.03644 -0.00013 0.00000 0.02901 0.02913 2.06557 D48 -0.03626 0.00015 0.00000 0.00844 0.00844 -0.02782 D49 -2.81613 0.00024 0.00000 0.01686 0.01683 -2.79929 D50 0.61778 -0.00026 0.00000 -0.01041 -0.00999 0.60779 D51 -1.33615 0.00062 0.00000 -0.02341 -0.02313 -1.35927 D52 2.09476 0.00074 0.00000 -0.00635 -0.00607 2.08868 D53 -0.61163 0.00027 0.00000 0.01100 0.01073 -0.60089 D54 1.36300 -0.00072 0.00000 0.01961 0.01939 1.38240 D55 -2.12549 -0.00069 0.00000 0.01267 0.01246 -2.11302 Item Value Threshold Converged? Maximum Force 0.011408 0.000450 NO RMS Force 0.002297 0.000300 NO Maximum Displacement 0.097243 0.001800 NO RMS Displacement 0.017924 0.001200 NO Predicted change in Energy=-5.192537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845904 0.670967 0.123641 2 6 0 -1.126970 -0.499579 0.038050 3 1 0 -1.327404 1.639897 0.047999 4 1 0 -0.035364 -0.472350 -0.088091 5 1 0 -1.519669 -1.453181 0.415673 6 6 0 -3.248192 0.668928 0.125299 7 6 0 -3.964246 -0.500820 0.045441 8 1 0 -3.768887 1.637336 0.055195 9 1 0 -5.053710 -0.481415 -0.092567 10 1 0 -3.562901 -1.459950 0.398178 11 6 0 -3.203077 -1.154488 -1.823916 12 6 0 -1.826707 -1.139154 -1.809184 13 1 0 -3.755040 -2.103994 -1.799945 14 1 0 -3.771072 -0.276851 -2.155414 15 1 0 -1.275183 -0.255164 -2.154470 16 1 0 -1.259592 -2.081134 -1.793227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376361 0.000000 3 H 1.101539 2.148867 0.000000 4 H 2.151757 1.099207 2.479813 0.000000 5 H 2.168805 1.098256 3.120781 1.849045 0.000000 6 C 1.402291 2.423345 2.153645 3.416184 2.752354 7 C 2.422101 2.837286 3.396412 3.931253 2.649532 8 H 2.153234 3.398003 2.441495 4.290746 3.839299 9 H 3.415370 3.928954 4.290114 5.018356 3.700282 10 H 2.750320 2.643059 3.837854 3.695311 2.043318 11 C 2.994525 2.864618 3.851078 3.675976 2.817594 12 C 2.648154 2.076286 3.379579 2.572100 2.267791 13 H 3.878839 3.585962 4.829600 4.407799 3.213939 14 H 3.130291 3.442697 3.807948 4.274056 3.614285 15 H 2.524527 2.211075 2.906004 2.419554 2.846165 16 H 3.404733 2.423320 4.152202 2.644694 2.311104 6 7 8 9 10 6 C 0.000000 7 C 1.373834 0.000000 8 H 1.101750 2.147085 0.000000 9 H 2.151894 1.098342 2.482279 0.000000 10 H 2.169245 1.097921 3.123019 1.849560 0.000000 11 C 2.669517 2.121593 3.412547 2.622107 2.271670 12 C 3.005329 2.901065 3.867411 3.713885 2.826611 13 H 3.413584 2.453444 4.176037 2.689693 2.298577 14 H 2.523797 2.220641 2.924194 2.437693 2.822037 15 H 3.153421 3.482961 3.831806 4.310441 3.633342 16 H 3.898475 3.632251 4.851829 4.454961 3.239345 11 12 13 14 15 11 C 0.000000 12 C 1.376533 0.000000 13 H 1.098545 2.156262 0.000000 14 H 1.096703 2.154993 1.861470 0.000000 15 H 2.152864 1.097651 3.113446 2.495983 0.000000 16 H 2.153310 1.099637 2.495561 3.113543 1.861425 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 -1.026693 0.966609 -0.273657 2 6 0 -0.018431 1.453136 0.527012 3 1 0 -1.488760 1.619250 -1.031246 4 1 0 0.316334 2.495248 0.426058 5 1 0 0.249338 0.977464 1.480008 6 6 0 -1.364603 -0.394355 -0.277478 7 6 0 -0.706906 -1.299343 0.519923 8 1 0 -2.080801 -0.749371 -1.035685 9 1 0 -0.884377 -2.377309 0.406570 10 1 0 -0.226366 -1.009641 1.463631 11 6 0 1.236669 -0.994098 -0.274117 12 6 0 1.547896 0.346780 -0.268952 13 1 0 1.714524 -1.684907 0.433865 14 1 0 0.754761 -1.455525 -1.144523 15 1 0 1.341488 0.970515 -1.148264 16 1 0 2.296266 0.741902 0.433204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791629 3.9922575 2.5011259 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9700071046 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.117246098527 A.U. after 15 cycles Convg = 0.2350D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267470 0.002571544 0.005051891 2 6 0.002790753 0.000136970 0.009986352 3 1 0.000188509 0.000006465 -0.000135403 4 1 -0.000030892 0.000159771 -0.000579772 5 1 0.000596046 -0.001191281 0.005623805 6 6 -0.000078157 0.002720112 0.005145555 7 6 -0.002488567 -0.000935763 0.007975418 8 1 -0.000199965 0.000015342 -0.000268267 9 1 -0.000041920 0.000197486 -0.000526824 10 1 -0.000813840 -0.000965035 0.005823737 11 6 0.001971726 -0.000497544 -0.007513885 12 6 -0.002297519 -0.001189611 -0.009776768 13 1 0.000049227 -0.000067296 0.000356955 14 1 -0.000321447 -0.000474243 -0.010807158 15 1 0.000430631 -0.000476266 -0.010780649 16 1 -0.000022055 -0.000010651 0.000425012 ------------------------------------------------------------------- Cartesian Forces: Max 0.010807158 RMS 0.003848707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005412077 RMS 0.001337767 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 --- -0.04633 0.00337 0.00718 0.01012 0.01182 Eigenvalues --- 0.01247 0.01503 0.01616 0.01640 0.01964 Eigenvalues --- 0.02257 0.02567 0.02604 0.02884 0.03102 Eigenvalues --- 0.03348 0.03816 0.04181 0.04267 0.04825 Eigenvalues --- 0.06569 0.06617 0.06823 0.07070 0.07683 Eigenvalues --- 0.08528 0.09072 0.10106 0.24640 0.25604 Eigenvalues --- 0.27365 0.28794 0.29810 0.36148 0.36283 Eigenvalues --- 0.36481 0.36683 0.36758 0.36947 0.62865 Eigenvalues --- 0.66918 0.76355 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 D23 1 0.47102 0.39092 0.23594 -0.20052 -0.19728 R3 D2 D44 R8 A24 1 0.17675 0.17484 0.17231 0.16987 -0.16056 RFO step: Lambda0=8.612632236D-04 Lambda=-7.32120776D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.01987369 RMS(Int)= 0.00054826 Iteration 2 RMS(Cart)= 0.00043077 RMS(Int)= 0.00030479 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00030478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60095 0.00108 0.00000 0.00572 0.00529 2.60624 R2 2.08161 0.00010 0.00000 -0.00088 -0.00088 2.08072 R3 2.64995 0.00184 0.00000 0.00838 0.00857 2.65851 R4 4.77066 0.00503 0.00000 0.12013 0.12025 4.89091 R5 2.07720 0.00004 0.00000 0.00006 0.00006 2.07726 R6 2.07540 0.00072 0.00000 0.00205 0.00205 2.07745 R7 3.92361 0.00495 0.00000 0.00655 0.00652 3.93013 R8 4.17833 0.00541 0.00000 0.11559 0.11561 4.29393 R9 4.28550 0.00527 0.00000 0.09606 0.09611 4.38161 R10 2.59617 0.00155 0.00000 0.00645 0.00594 2.60211 R11 2.08201 0.00013 0.00000 -0.00086 -0.00086 2.08115 R12 4.76929 0.00489 0.00000 0.11810 0.11826 4.88754 R13 2.07557 0.00011 0.00000 0.00036 0.00036 2.07592 R14 2.07477 0.00057 0.00000 0.00171 0.00182 2.07659 R15 4.00923 0.00405 0.00000 -0.01172 -0.01180 3.99743 R16 4.19640 0.00495 0.00000 0.11090 0.11091 4.30731 R17 4.29283 0.00508 0.00000 0.09646 0.09648 4.38931 R18 2.60127 0.00008 0.00000 0.00741 0.00723 2.60850 R19 2.07595 0.00004 0.00000 0.00057 0.00057 2.07652 R20 2.07247 0.00076 0.00000 0.00137 0.00162 2.07409 R21 2.07426 0.00070 0.00000 0.00128 0.00146 2.07572 R22 2.07801 0.00000 0.00000 0.00026 0.00026 2.07827 A1 2.09202 -0.00011 0.00000 0.00194 0.00184 2.09386 A2 2.11903 0.00006 0.00000 -0.00643 -0.00652 2.11251 A3 2.06243 0.00002 0.00000 0.00231 0.00236 2.06479 A4 1.72573 0.00000 0.00000 -0.00803 -0.00781 1.71791 A5 1.79939 -0.00060 0.00000 -0.01207 -0.01225 1.78714 A6 2.09995 -0.00002 0.00000 -0.00326 -0.00337 2.09657 A7 2.12974 0.00010 0.00000 -0.00621 -0.00670 2.12305 A8 1.71253 -0.00019 0.00000 0.00295 0.00281 1.71534 A9 1.99990 -0.00003 0.00000 -0.00111 -0.00107 1.99884 A10 1.81339 -0.00023 0.00000 -0.01880 -0.01896 1.79442 A11 1.52081 0.00005 0.00000 -0.01609 -0.01586 1.50495 A12 1.99651 -0.00017 0.00000 0.03613 0.03605 2.03255 A13 2.12043 0.00007 0.00000 -0.00582 -0.00586 2.11457 A14 2.06151 -0.00002 0.00000 0.00214 0.00216 2.06367 A15 1.77895 -0.00031 0.00000 -0.00657 -0.00680 1.77216 A16 2.09252 -0.00008 0.00000 0.00146 0.00132 2.09384 A17 1.74566 -0.00015 0.00000 -0.01349 -0.01319 1.73247 A18 2.10512 -0.00003 0.00000 -0.00438 -0.00456 2.10055 A19 2.13484 -0.00004 0.00000 -0.00611 -0.00678 2.12806 A20 1.69769 -0.00011 0.00000 0.00549 0.00532 1.70302 A21 2.00248 0.00000 0.00000 -0.00098 -0.00099 2.00149 A22 1.82410 -0.00032 0.00000 -0.02182 -0.02202 1.80208 A23 1.53076 -0.00007 0.00000 -0.01993 -0.01966 1.51110 A24 1.95489 0.00030 0.00000 0.04644 0.04627 2.00116 A25 1.92396 0.00010 0.00000 -0.00130 -0.00138 1.92258 A26 1.63766 -0.00030 0.00000 -0.01488 -0.01520 1.62245 A27 1.72076 0.00031 0.00000 -0.00136 -0.00094 1.71983 A28 1.35190 -0.00007 0.00000 -0.01038 -0.01056 1.34134 A29 1.89784 0.00015 0.00000 0.05337 0.05337 1.95121 A30 2.10806 0.00005 0.00000 -0.00417 -0.00416 2.10389 A31 2.10851 -0.00033 0.00000 -0.00967 -0.01087 2.09763 A32 2.02423 0.00017 0.00000 0.00063 0.00073 2.02495 A33 1.92829 -0.00001 0.00000 -0.00349 -0.00354 1.92475 A34 1.64803 -0.00024 0.00000 -0.01391 -0.01421 1.63382 A35 1.71563 0.00027 0.00000 -0.00086 -0.00058 1.71505 A36 1.93061 -0.00003 0.00000 0.04673 0.04685 1.97746 A37 1.36670 -0.00004 0.00000 -0.01029 -0.01045 1.35625 A38 2.10366 -0.00026 0.00000 -0.01020 -0.01117 2.09249 A39 2.10166 0.00006 0.00000 -0.00346 -0.00342 2.09824 A40 2.02118 0.00014 0.00000 0.00066 0.00078 2.02196 A41 1.49014 -0.00026 0.00000 -0.05278 -0.05276 1.43738 A42 1.46861 -0.00013 0.00000 -0.04813 -0.04812 1.42049 D1 0.01846 -0.00029 0.00000 -0.00483 -0.00483 0.01363 D2 2.79543 -0.00016 0.00000 -0.03977 -0.03970 2.75574 D3 -1.92548 0.00013 0.00000 0.01733 0.01760 -1.90788 D4 3.00801 -0.00049 0.00000 -0.02157 -0.02163 2.98638 D5 -0.49820 -0.00036 0.00000 -0.05651 -0.05650 -0.55469 D6 1.06408 -0.00006 0.00000 0.00059 0.00080 1.06488 D7 0.00326 -0.00002 0.00000 0.00006 0.00005 0.00331 D8 -2.99655 0.00020 0.00000 0.01788 0.01795 -2.97860 D9 -1.10587 -0.00017 0.00000 -0.00163 -0.00130 -1.10717 D10 2.99531 -0.00023 0.00000 -0.01642 -0.01650 2.97881 D11 -0.00450 0.00000 0.00000 0.00140 0.00140 -0.00310 D12 1.88618 -0.00038 0.00000 -0.01812 -0.01786 1.86832 D13 1.11531 0.00014 0.00000 0.00001 -0.00029 1.11502 D14 -1.88450 0.00037 0.00000 0.01782 0.01761 -1.86689 D15 0.00618 -0.00001 0.00000 -0.00169 -0.00164 0.00453 D16 3.10601 -0.00015 0.00000 -0.01442 -0.01441 3.09160 D17 -1.05144 -0.00032 0.00000 -0.01887 -0.01859 -1.07003 D18 -0.92034 0.00000 0.00000 -0.00454 -0.00466 -0.92500 D19 -3.09883 0.00006 0.00000 0.00767 0.00747 -3.09136 D20 -3.08626 0.00018 0.00000 0.00422 0.00422 -3.08203 D21 1.01844 0.00024 0.00000 0.01643 0.01635 1.03479 D22 -2.99250 0.00035 0.00000 0.01937 0.01945 -2.97305 D23 0.46792 0.00061 0.00000 0.06322 0.06323 0.53115 D24 -1.04372 -0.00013 0.00000 -0.00511 -0.00538 -1.04910 D25 0.00483 0.00012 0.00000 0.00129 0.00130 0.00614 D26 -2.81794 0.00038 0.00000 0.04513 0.04508 -2.77286 D27 1.95361 -0.00035 0.00000 -0.02319 -0.02353 1.93008 D28 1.03278 0.00038 0.00000 0.02252 0.02228 1.05506 D29 -3.12522 0.00020 0.00000 0.01777 0.01777 -3.10745 D30 0.90484 -0.00002 0.00000 0.00697 0.00725 0.91209 D31 3.08378 -0.00008 0.00000 -0.00550 -0.00524 3.07855 D32 3.07405 -0.00021 0.00000 -0.00280 -0.00275 3.07129 D33 -1.03019 -0.00027 0.00000 -0.01528 -0.01524 -1.04543 D34 0.00827 -0.00006 0.00000 -0.00145 -0.00154 0.00673 D35 0.48100 -0.00044 0.00000 -0.01153 -0.01185 0.46914 D36 -1.61239 -0.00048 0.00000 -0.06491 -0.06508 -1.67747 D37 1.89932 -0.00033 0.00000 -0.02417 -0.02448 1.87483 D38 -0.46540 0.00034 0.00000 0.00813 0.00845 -0.45695 D39 0.00732 -0.00005 0.00000 -0.00194 -0.00186 0.00546 D40 -2.08606 -0.00009 0.00000 -0.05533 -0.05509 -2.14116 D41 1.42565 0.00006 0.00000 -0.01458 -0.01450 1.41115 D42 -1.86981 0.00024 0.00000 0.02124 0.02148 -1.84833 D43 -1.39709 -0.00015 0.00000 0.01116 0.01117 -1.38592 D44 2.79271 -0.00019 0.00000 -0.04223 -0.04206 2.75065 D45 0.02124 -0.00004 0.00000 -0.00148 -0.00147 0.01977 D46 1.59284 0.00060 0.00000 0.06976 0.06985 1.66269 D47 2.06557 0.00021 0.00000 0.05968 0.05953 2.12510 D48 -0.02782 0.00017 0.00000 0.00630 0.00630 -0.02152 D49 -2.79929 0.00032 0.00000 0.04704 0.04690 -2.75239 D50 0.60779 -0.00039 0.00000 -0.00951 -0.00841 0.59938 D51 -1.35927 -0.00071 0.00000 -0.04382 -0.04295 -1.40223 D52 2.08868 -0.00034 0.00000 0.00321 0.00405 2.09273 D53 -0.60089 0.00043 0.00000 0.00781 0.00694 -0.59396 D54 1.38240 0.00060 0.00000 0.03762 0.03682 1.41922 D55 -2.11302 0.00044 0.00000 -0.00204 -0.00279 -2.11581 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.109006 0.001800 NO RMS Displacement 0.019947 0.001200 NO Predicted change in Energy=-3.133118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.842849 0.669894 0.139640 2 6 0 -1.128769 -0.506039 0.042925 3 1 0 -1.323165 1.637218 0.058581 4 1 0 -0.039470 -0.479669 -0.102175 5 1 0 -1.510902 -1.448764 0.459813 6 6 0 -3.249669 0.666382 0.139088 7 6 0 -3.959109 -0.510092 0.045977 8 1 0 -3.773135 1.632129 0.060553 9 1 0 -5.046025 -0.491851 -0.112310 10 1 0 -3.569433 -1.456873 0.445103 11 6 0 -3.206818 -1.141877 -1.827416 12 6 0 -1.826584 -1.128338 -1.814788 13 1 0 -3.756305 -2.092788 -1.791451 14 1 0 -3.763665 -0.278274 -2.213098 15 1 0 -1.284043 -0.259097 -2.210525 16 1 0 -1.263974 -2.072910 -1.787255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379161 0.000000 3 H 1.101071 2.152113 0.000000 4 H 2.152242 1.099236 2.480913 0.000000 5 H 2.168274 1.099341 3.117614 1.849348 0.000000 6 C 1.406824 2.425291 2.158801 3.417165 2.756813 7 C 2.424809 2.830345 3.399898 3.922556 2.654446 8 H 2.158276 3.400698 2.449976 4.292601 3.843047 9 H 3.416645 3.920356 4.292065 5.006580 3.706764 10 H 2.756363 2.650033 3.842983 3.703388 2.058600 11 C 3.002039 2.867186 3.850780 3.667024 2.863866 12 C 2.655879 2.079735 3.378053 2.558826 2.318650 13 H 3.875931 3.575843 4.822420 4.389837 3.244194 14 H 3.181813 3.476233 3.845215 4.285578 3.686386 15 H 2.588159 2.272251 2.957429 2.458201 2.932145 16 H 3.401616 2.413073 4.144353 2.622464 2.345174 6 7 8 9 10 6 C 0.000000 7 C 1.376978 0.000000 8 H 1.101295 2.150328 0.000000 9 H 2.152115 1.098532 2.482221 0.000000 10 H 2.168896 1.098882 3.119504 1.849946 0.000000 11 C 2.671849 2.115348 3.402977 2.597461 2.322725 12 C 3.010618 2.896953 3.863436 3.697073 2.872728 13 H 3.405390 2.433556 4.159953 2.654409 2.332698 14 H 2.586376 2.279333 2.969716 2.470500 2.914250 15 H 3.200137 3.508673 3.863950 4.313837 3.702707 16 H 3.893263 3.614815 4.841239 4.428216 3.267730 11 12 13 14 15 11 C 0.000000 12 C 1.380358 0.000000 13 H 1.098845 2.157437 0.000000 14 H 1.097561 2.152567 1.862875 0.000000 15 H 2.150149 1.098425 3.106466 2.479698 0.000000 16 H 2.154780 1.099775 2.492414 3.106528 1.862653 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 -1.088770 0.904746 -0.281191 2 6 0 -0.112619 1.448410 0.527290 3 1 0 -1.574820 1.525349 -1.049934 4 1 0 0.172375 2.504044 0.414440 5 1 0 0.137276 1.010192 1.504055 6 6 0 -1.340044 -0.479453 -0.284382 7 6 0 -0.623174 -1.335500 0.521440 8 1 0 -2.015229 -0.884714 -1.054277 9 1 0 -0.716108 -2.423039 0.397364 10 1 0 -0.218307 -1.017431 1.492243 11 6 0 1.295228 -0.919696 -0.266936 12 6 0 1.526278 0.441182 -0.263158 13 1 0 1.797918 -1.573489 0.459231 14 1 0 0.905323 -1.410751 -1.167758 15 1 0 1.338468 1.030822 -1.170677 16 1 0 2.231711 0.880884 0.456933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3675195 3.9694573 2.4986767 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7627163342 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.114164712116 A.U. after 14 cycles Convg = 0.4761D-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 -0.009255947 0.002516520 0.003313968 2 6 0.001616274 -0.001527494 0.004318838 3 1 -0.000010679 -0.000003819 0.000088228 4 1 0.000092595 0.000165911 -0.000261237 5 1 0.000275719 -0.000756869 0.002955666 6 6 0.009389327 0.002952302 0.003493450 7 6 -0.001221334 -0.002402596 0.002976760 8 1 0.000002890 0.000005512 -0.000035405 9 1 -0.000142057 0.000157906 -0.000238347 10 1 -0.000426525 -0.000602944 0.003236579 11 6 -0.000873324 0.000605401 -0.002145558 12 6 0.000382415 0.000118985 -0.003809173 13 1 -0.000045838 0.000055022 0.000250967 14 1 -0.000545632 -0.000719559 -0.007402711 15 1 0.000673610 -0.000709313 -0.007177619 16 1 0.000088504 0.000145035 0.000435595 ------------------------------------------------------------------- Cartesian Forces: Max 0.009389327 RMS 0.002891050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006887150 RMS 0.001023266 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 --- -0.04995 0.00337 0.00717 0.01027 0.01223 Eigenvalues --- 0.01326 0.01499 0.01614 0.01637 0.01958 Eigenvalues --- 0.02265 0.02557 0.02589 0.02868 0.03147 Eigenvalues --- 0.03317 0.03799 0.04130 0.04273 0.04816 Eigenvalues --- 0.06495 0.06559 0.06782 0.07027 0.07655 Eigenvalues --- 0.08474 0.08971 0.10040 0.24325 0.25786 Eigenvalues --- 0.27118 0.28437 0.29527 0.36140 0.36276 Eigenvalues --- 0.36468 0.36669 0.36742 0.36946 0.62749 Eigenvalues --- 0.66801 0.76316 Eigenvectors required to have negative eigenvalues: R7 R15 D5 D23 A12 1 0.45439 0.38568 0.24105 -0.20732 -0.20042 R3 D2 D44 A24 D40 1 0.19045 0.17922 0.17658 -0.16695 0.16531 RFO step: Lambda0=7.442470428D-06 Lambda=-3.44589403D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.01760595 RMS(Int)= 0.00026565 Iteration 2 RMS(Cart)= 0.00020564 RMS(Int)= 0.00015255 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60624 0.00180 0.00000 0.00237 0.00224 2.60848 R2 2.08072 -0.00001 0.00000 0.00163 0.00163 2.08235 R3 2.65851 -0.00689 0.00000 -0.02151 -0.02159 2.63692 R4 4.89091 0.00363 0.00000 0.12506 0.12496 5.01587 R5 2.07726 0.00013 0.00000 -0.00073 -0.00073 2.07653 R6 2.07745 0.00033 0.00000 0.00043 0.00030 2.07776 R7 3.93013 0.00164 0.00000 0.06745 0.06751 3.99764 R8 4.29393 0.00294 0.00000 0.12102 0.12107 4.41500 R9 4.38161 0.00257 0.00000 0.07911 0.07921 4.46083 R10 2.60211 0.00222 0.00000 0.00361 0.00330 2.60541 R11 2.08115 0.00001 0.00000 0.00135 0.00135 2.08249 R12 4.88754 0.00360 0.00000 0.13635 0.13636 5.02390 R13 2.07592 0.00018 0.00000 0.00023 0.00023 2.07615 R14 2.07659 0.00024 0.00000 0.00125 0.00117 2.07775 R15 3.99743 0.00098 0.00000 0.02356 0.02363 4.02105 R16 4.30731 0.00271 0.00000 0.11544 0.11533 4.42265 R17 4.38931 0.00250 0.00000 0.08097 0.08107 4.47039 R18 2.60850 0.00075 0.00000 0.00211 0.00219 2.61069 R19 2.07652 -0.00002 0.00000 0.00116 0.00116 2.07768 R20 2.07409 0.00037 0.00000 0.00238 0.00270 2.07679 R21 2.07572 0.00033 0.00000 0.00168 0.00178 2.07750 R22 2.07827 -0.00007 0.00000 0.00016 0.00016 2.07843 A1 2.09386 -0.00017 0.00000 -0.00705 -0.00713 2.08673 A2 2.11251 0.00057 0.00000 0.00527 0.00523 2.11774 A3 2.06479 -0.00038 0.00000 0.00172 0.00183 2.06662 A4 1.71791 -0.00010 0.00000 0.00068 0.00077 1.71868 A5 1.78714 0.00045 0.00000 -0.00758 -0.00759 1.77954 A6 2.09657 0.00007 0.00000 0.00148 0.00142 2.09800 A7 2.12305 -0.00009 0.00000 -0.00392 -0.00396 2.11909 A8 1.71534 -0.00009 0.00000 -0.00611 -0.00611 1.70923 A9 1.99884 -0.00005 0.00000 0.00369 0.00380 2.00264 A10 1.79442 -0.00024 0.00000 -0.00733 -0.00739 1.78703 A11 1.50495 -0.00017 0.00000 -0.00831 -0.00820 1.49675 A12 2.03255 0.00025 0.00000 -0.00450 -0.00441 2.02814 A13 2.11457 0.00049 0.00000 0.00391 0.00395 2.11852 A14 2.06367 -0.00038 0.00000 0.00231 0.00237 2.06604 A15 1.77216 0.00062 0.00000 0.00408 0.00399 1.77614 A16 2.09384 -0.00009 0.00000 -0.00708 -0.00720 2.08663 A17 1.73247 -0.00019 0.00000 -0.01015 -0.00993 1.72254 A18 2.10055 0.00007 0.00000 -0.00221 -0.00232 2.09824 A19 2.12806 -0.00018 0.00000 -0.00609 -0.00635 2.12171 A20 1.70302 -0.00003 0.00000 0.00305 0.00306 1.70608 A21 2.00149 -0.00006 0.00000 0.00181 0.00196 2.00345 A22 1.80208 -0.00033 0.00000 -0.01551 -0.01564 1.78644 A23 1.51110 -0.00026 0.00000 -0.01790 -0.01766 1.49344 A24 2.00116 0.00062 0.00000 0.01893 0.01883 2.01999 A25 1.92258 -0.00053 0.00000 -0.00360 -0.00365 1.91892 A26 1.62245 -0.00019 0.00000 -0.01978 -0.01998 1.60248 A27 1.71983 -0.00027 0.00000 0.00005 0.00007 1.71989 A28 1.34134 -0.00008 0.00000 -0.01852 -0.01858 1.32276 A29 1.95121 0.00067 0.00000 0.03897 0.03892 1.99013 A30 2.10389 0.00042 0.00000 -0.00326 -0.00336 2.10054 A31 2.09763 -0.00044 0.00000 0.00186 0.00129 2.09892 A32 2.02495 -0.00003 0.00000 -0.00736 -0.00708 2.01787 A33 1.92475 -0.00056 0.00000 -0.00475 -0.00475 1.92000 A34 1.63382 -0.00020 0.00000 -0.02611 -0.02622 1.60761 A35 1.71505 -0.00027 0.00000 0.00083 0.00076 1.71581 A36 1.97746 0.00049 0.00000 0.02148 0.02150 1.99896 A37 1.35625 -0.00011 0.00000 -0.02481 -0.02484 1.33141 A38 2.09249 -0.00030 0.00000 0.00483 0.00462 2.09711 A39 2.09824 0.00044 0.00000 0.00084 0.00073 2.09897 A40 2.02196 -0.00013 0.00000 -0.00606 -0.00577 2.01619 A41 1.43738 -0.00062 0.00000 -0.04850 -0.04823 1.38915 A42 1.42049 -0.00052 0.00000 -0.03378 -0.03362 1.38687 D1 0.01363 -0.00005 0.00000 -0.01334 -0.01333 0.00029 D2 2.75574 -0.00027 0.00000 -0.00884 -0.00873 2.74701 D3 -1.90788 0.00028 0.00000 -0.00089 -0.00081 -1.90869 D4 2.98638 0.00007 0.00000 -0.01360 -0.01366 2.97272 D5 -0.55469 -0.00015 0.00000 -0.00910 -0.00906 -0.56375 D6 1.06488 0.00039 0.00000 -0.00115 -0.00114 1.06374 D7 0.00331 0.00000 0.00000 -0.00125 -0.00125 0.00207 D8 -2.97860 -0.00012 0.00000 0.00555 0.00565 -2.97294 D9 -1.10717 -0.00011 0.00000 -0.00317 -0.00284 -1.11001 D10 2.97881 0.00013 0.00000 -0.00234 -0.00242 2.97639 D11 -0.00310 0.00001 0.00000 0.00446 0.00448 0.00138 D12 1.86832 0.00003 0.00000 -0.00426 -0.00402 1.86431 D13 1.11502 0.00012 0.00000 0.00094 0.00072 1.11574 D14 -1.86689 0.00000 0.00000 0.00774 0.00762 -1.85927 D15 0.00453 0.00001 0.00000 -0.00098 -0.00088 0.00366 D16 3.09160 -0.00018 0.00000 0.00005 0.00018 3.09178 D17 -1.07003 -0.00048 0.00000 -0.00021 0.00007 -1.06997 D18 -0.92500 0.00033 0.00000 0.00429 0.00440 -0.92060 D19 -3.09136 0.00012 0.00000 0.01768 0.01748 -3.07388 D20 -3.08203 0.00037 0.00000 0.00735 0.00744 -3.07460 D21 1.03479 0.00016 0.00000 0.02074 0.02052 1.05531 D22 -2.97305 -0.00016 0.00000 0.00802 0.00810 -2.96495 D23 0.53115 0.00037 0.00000 0.02904 0.02904 0.56019 D24 -1.04910 -0.00056 0.00000 -0.00953 -0.00960 -1.05870 D25 0.00614 -0.00007 0.00000 0.00197 0.00200 0.00814 D26 -2.77286 0.00046 0.00000 0.02299 0.02294 -2.74992 D27 1.93008 -0.00046 0.00000 -0.01558 -0.01570 1.91439 D28 1.05506 0.00052 0.00000 0.00633 0.00615 1.06121 D29 -3.10745 0.00024 0.00000 0.00665 0.00656 -3.10088 D30 0.91209 -0.00033 0.00000 -0.00089 -0.00075 0.91134 D31 3.07855 -0.00013 0.00000 -0.01509 -0.01485 3.06369 D32 3.07129 -0.00037 0.00000 -0.00705 -0.00701 3.06429 D33 -1.04543 -0.00016 0.00000 -0.02125 -0.02111 -1.06654 D34 0.00673 -0.00004 0.00000 -0.00110 -0.00123 0.00550 D35 0.46914 -0.00020 0.00000 -0.00945 -0.00948 0.45967 D36 -1.67747 -0.00045 0.00000 -0.04015 -0.04031 -1.71779 D37 1.87483 -0.00046 0.00000 -0.03768 -0.03779 1.83704 D38 -0.45695 0.00014 0.00000 0.00712 0.00709 -0.44986 D39 0.00546 -0.00003 0.00000 -0.00123 -0.00116 0.00430 D40 -2.14116 -0.00027 0.00000 -0.03193 -0.03200 -2.17315 D41 1.41115 -0.00028 0.00000 -0.02946 -0.02947 1.38168 D42 -1.84833 0.00036 0.00000 0.02877 0.02875 -1.81958 D43 -1.38592 0.00020 0.00000 0.02042 0.02050 -1.36542 D44 2.75065 -0.00005 0.00000 -0.01028 -0.01033 2.74031 D45 0.01977 -0.00005 0.00000 -0.00782 -0.00781 0.01196 D46 1.66269 0.00054 0.00000 0.05776 0.05783 1.72052 D47 2.12510 0.00038 0.00000 0.04942 0.04958 2.17468 D48 -0.02152 0.00013 0.00000 0.01872 0.01874 -0.00277 D49 -2.75239 0.00013 0.00000 0.02118 0.02127 -2.73113 D50 0.59938 0.00016 0.00000 0.00218 0.00291 0.60229 D51 -1.40223 0.00029 0.00000 -0.03131 -0.03121 -1.43344 D52 2.09273 0.00037 0.00000 -0.00430 -0.00411 2.08862 D53 -0.59396 -0.00016 0.00000 -0.00329 -0.00357 -0.59753 D54 1.41922 -0.00035 0.00000 0.01951 0.01954 1.43876 D55 -2.11581 -0.00021 0.00000 0.01858 0.01847 -2.09734 Item Value Threshold Converged? Maximum Force 0.006887 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.110718 0.001800 NO RMS Displacement 0.017616 0.001200 NO Predicted change in Energy=-1.806677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846403 0.668714 0.156865 2 6 0 -1.123589 -0.503145 0.058668 3 1 0 -1.325636 1.636750 0.079653 4 1 0 -0.036050 -0.470655 -0.095201 5 1 0 -1.500810 -1.446158 0.479781 6 6 0 -3.241784 0.663284 0.151859 7 6 0 -3.954823 -0.512431 0.051102 8 1 0 -3.768970 1.627503 0.069528 9 1 0 -5.040141 -0.488197 -0.117820 10 1 0 -3.574849 -1.453969 0.473035 11 6 0 -3.213032 -1.136511 -1.843104 12 6 0 -1.831586 -1.125000 -1.835327 13 1 0 -3.761037 -2.087795 -1.783412 14 1 0 -3.771475 -0.292567 -2.271687 15 1 0 -1.284009 -0.271841 -2.260632 16 1 0 -1.269722 -2.068933 -1.780646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380347 0.000000 3 H 1.101932 2.149516 0.000000 4 H 2.153853 1.098850 2.476846 0.000000 5 H 2.167116 1.099502 3.113697 1.851413 0.000000 6 C 1.395400 2.419916 2.150458 3.409338 2.754680 7 C 2.419034 2.831260 3.395941 3.921726 2.660412 8 H 2.150155 3.396737 2.443372 4.285335 3.841906 9 H 3.407911 3.920555 4.283917 5.004173 3.715061 10 H 2.755589 2.661662 3.842688 3.716571 2.074065 11 C 3.020991 2.895455 3.866553 3.686698 2.902306 12 C 2.680757 2.115462 3.398587 2.584600 2.360568 13 H 3.876705 3.586155 4.824357 4.397809 3.262264 14 H 3.244661 3.533581 3.902972 4.326917 3.749302 15 H 2.654284 2.336319 3.020163 2.507194 2.989295 16 H 3.403120 2.419942 4.146797 2.630050 2.356009 6 7 8 9 10 6 C 0.000000 7 C 1.378725 0.000000 8 H 1.102008 2.148068 0.000000 9 H 2.152377 1.098652 2.475310 0.000000 10 H 2.167221 1.099500 3.113835 1.851730 0.000000 11 C 2.686999 2.127850 3.406905 2.595235 2.365627 12 C 3.022503 2.905511 3.867584 3.694615 2.911309 13 H 3.403429 2.425854 4.151733 2.639889 2.351160 14 H 2.658534 2.340365 3.027865 2.507375 2.986807 15 H 3.244604 3.540515 3.900280 4.329778 3.757434 16 H 3.884406 3.603855 4.830427 4.413590 3.281900 11 12 13 14 15 11 C 0.000000 12 C 1.381516 0.000000 13 H 1.099461 2.156954 0.000000 14 H 1.098991 2.155580 1.860474 0.000000 15 H 2.154789 1.099366 3.108231 2.487576 0.000000 16 H 2.156332 1.099859 2.491388 3.107308 1.860143 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 -1.203710 0.750437 -0.291485 2 6 0 -0.321535 1.428314 0.525588 3 1 0 -1.757316 1.301090 -1.069017 4 1 0 -0.172685 2.509940 0.401490 5 1 0 -0.035318 1.034519 1.511443 6 6 0 -1.266640 -0.643542 -0.293057 7 6 0 -0.452307 -1.399923 0.522805 8 1 0 -1.866659 -1.139832 -1.072863 9 1 0 -0.396133 -2.489232 0.391321 10 1 0 -0.129547 -1.037403 1.509369 11 6 0 1.417995 -0.750174 -0.256644 12 6 0 1.474138 0.630201 -0.257837 13 1 0 1.972343 -1.328096 0.496694 14 1 0 1.155540 -1.294545 -1.174554 15 1 0 1.258844 1.190881 -1.178647 16 1 0 2.083291 1.160807 0.488541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3593686 3.9085832 2.4785562 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4505191824 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112325008525 A.U. after 13 cycles Convg = 0.6018D-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 0.005980075 0.000061019 0.001965636 2 6 0.000429279 0.001239083 0.003557767 3 1 0.000010673 0.000099571 -0.000111890 4 1 -0.000123229 0.000062106 -0.000346347 5 1 0.000122008 -0.000741747 0.000669925 6 6 -0.005211426 0.000911343 0.001874020 7 6 -0.001010389 0.000022366 0.002880785 8 1 -0.000006421 0.000166592 -0.000116994 9 1 0.000008812 -0.000025421 -0.000221960 10 1 -0.000124449 -0.000596590 0.000577067 11 6 0.002977270 -0.000117903 -0.002423823 12 6 -0.003024162 -0.000337399 -0.003363862 13 1 0.000058454 0.000266769 0.000683988 14 1 0.000073466 -0.000659045 -0.003244318 15 1 -0.000064805 -0.000706581 -0.003307267 16 1 -0.000095157 0.000355836 0.000927272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980075 RMS 0.001803190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005008478 RMS 0.000676561 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 --- -0.05234 0.00337 0.00718 0.00847 0.01115 Eigenvalues --- 0.01228 0.01493 0.01611 0.01635 0.01956 Eigenvalues --- 0.02255 0.02556 0.02580 0.02864 0.03117 Eigenvalues --- 0.03283 0.03790 0.04084 0.04281 0.04811 Eigenvalues --- 0.06455 0.06535 0.06798 0.07011 0.07646 Eigenvalues --- 0.08447 0.08958 0.10008 0.24162 0.26078 Eigenvalues --- 0.27031 0.28183 0.29329 0.36137 0.36272 Eigenvalues --- 0.36464 0.36660 0.36735 0.36956 0.62668 Eigenvalues --- 0.66712 0.76284 Eigenvectors required to have negative eigenvalues: R7 R15 D5 A12 R3 1 0.47701 0.38789 0.23028 -0.19847 0.19782 R8 D23 D2 R16 D44 1 0.19104 -0.18767 0.17176 0.16723 0.16717 RFO step: Lambda0=2.807480832D-04 Lambda=-1.35029822D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02034529 RMS(Int)= 0.00066799 Iteration 2 RMS(Cart)= 0.00052392 RMS(Int)= 0.00038427 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00038427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60848 -0.00065 0.00000 0.00031 -0.00023 2.60825 R2 2.08235 0.00010 0.00000 -0.00123 -0.00123 2.08112 R3 2.63692 0.00501 0.00000 0.01794 0.01825 2.65517 R4 5.01587 0.00148 0.00000 0.13972 0.13985 5.15572 R5 2.07653 -0.00007 0.00000 0.00045 0.00045 2.07698 R6 2.07776 0.00039 0.00000 0.00242 0.00226 2.08002 R7 3.99764 0.00188 0.00000 -0.01547 -0.01543 3.98221 R8 4.41500 0.00158 0.00000 0.10564 0.10544 4.52044 R9 4.46083 0.00097 0.00000 0.04762 0.04787 4.50869 R10 2.60541 0.00039 0.00000 0.00402 0.00349 2.60890 R11 2.08249 0.00016 0.00000 -0.00107 -0.00107 2.08143 R12 5.02390 0.00156 0.00000 0.13488 0.13504 5.15894 R13 2.07615 0.00002 0.00000 0.00056 0.00056 2.07671 R14 2.07775 0.00021 0.00000 0.00168 0.00150 2.07926 R15 4.02105 0.00155 0.00000 -0.02524 -0.02523 3.99583 R16 4.42265 0.00147 0.00000 0.09986 0.09962 4.52227 R17 4.47039 0.00085 0.00000 0.03810 0.03837 4.50875 R18 2.61069 -0.00177 0.00000 0.00320 0.00289 2.61358 R19 2.07768 -0.00022 0.00000 0.00097 0.00097 2.07865 R20 2.07679 0.00013 0.00000 0.00097 0.00134 2.07813 R21 2.07750 0.00006 0.00000 0.00047 0.00080 2.07830 R22 2.07843 -0.00031 0.00000 0.00047 0.00047 2.07891 A1 2.08673 0.00017 0.00000 0.00515 0.00497 2.09170 A2 2.11774 -0.00043 0.00000 -0.00696 -0.00709 2.11065 A3 2.06662 0.00021 0.00000 -0.00085 -0.00071 2.06591 A4 1.71868 0.00025 0.00000 0.00371 0.00399 1.72267 A5 1.77954 -0.00076 0.00000 -0.01338 -0.01355 1.76600 A6 2.09800 -0.00021 0.00000 -0.00477 -0.00478 2.09322 A7 2.11909 0.00036 0.00000 -0.00383 -0.00442 2.11466 A8 1.70923 0.00020 0.00000 0.01366 0.01357 1.72280 A9 2.00264 -0.00002 0.00000 -0.00172 -0.00156 2.00108 A10 1.78703 -0.00006 0.00000 -0.01854 -0.01873 1.76830 A11 1.49675 0.00003 0.00000 -0.01714 -0.01689 1.47987 A12 2.02814 -0.00065 0.00000 0.02025 0.01992 2.04806 A13 2.11852 -0.00047 0.00000 -0.00623 -0.00634 2.11218 A14 2.06604 0.00021 0.00000 -0.00097 -0.00082 2.06521 A15 1.77614 -0.00068 0.00000 -0.01102 -0.01122 1.76493 A16 2.08663 0.00022 0.00000 0.00490 0.00473 2.09137 A17 1.72254 0.00027 0.00000 0.00411 0.00442 1.72697 A18 2.09824 -0.00005 0.00000 -0.00318 -0.00321 2.09502 A19 2.12171 0.00014 0.00000 -0.00511 -0.00573 2.11598 A20 1.70608 0.00006 0.00000 0.01415 0.01405 1.72012 A21 2.00345 0.00001 0.00000 -0.00315 -0.00307 2.00039 A22 1.78644 -0.00001 0.00000 -0.01506 -0.01525 1.77119 A23 1.49344 0.00011 0.00000 -0.01283 -0.01257 1.48087 A24 2.01999 -0.00047 0.00000 0.02123 0.02089 2.04088 A25 1.91892 0.00051 0.00000 0.00077 0.00068 1.91960 A26 1.60248 -0.00039 0.00000 -0.02155 -0.02190 1.58057 A27 1.71989 0.00045 0.00000 0.00185 0.00197 1.72186 A28 1.32276 -0.00037 0.00000 -0.02286 -0.02300 1.29976 A29 1.99013 -0.00003 0.00000 0.05990 0.06015 2.05029 A30 2.10054 -0.00014 0.00000 -0.00392 -0.00381 2.09673 A31 2.09892 -0.00002 0.00000 -0.01325 -0.01459 2.08433 A32 2.01787 0.00011 0.00000 0.00125 0.00143 2.01930 A33 1.92000 0.00041 0.00000 -0.00035 -0.00041 1.91959 A34 1.60761 -0.00029 0.00000 -0.02397 -0.02438 1.58323 A35 1.71581 0.00037 0.00000 0.00327 0.00342 1.71923 A36 1.99896 -0.00009 0.00000 0.05746 0.05770 2.05666 A37 1.33141 -0.00035 0.00000 -0.02696 -0.02713 1.30428 A38 2.09711 0.00014 0.00000 -0.01430 -0.01555 2.08156 A39 2.09897 -0.00020 0.00000 -0.00392 -0.00378 2.09518 A40 2.01619 0.00004 0.00000 0.00379 0.00408 2.02028 A41 1.38915 0.00011 0.00000 -0.05642 -0.05651 1.33263 A42 1.38687 0.00012 0.00000 -0.05598 -0.05609 1.33078 D1 0.00029 -0.00014 0.00000 -0.00499 -0.00497 -0.00467 D2 2.74701 0.00025 0.00000 -0.03611 -0.03602 2.71099 D3 -1.90869 -0.00012 0.00000 0.01002 0.01037 -1.89832 D4 2.97272 -0.00049 0.00000 -0.02349 -0.02354 2.94918 D5 -0.56375 -0.00011 0.00000 -0.05461 -0.05459 -0.61835 D6 1.06374 -0.00047 0.00000 -0.00848 -0.00821 1.05553 D7 0.00207 0.00000 0.00000 -0.00109 -0.00109 0.00098 D8 -2.97294 0.00033 0.00000 0.01428 0.01433 -2.95861 D9 -1.11001 0.00031 0.00000 0.01193 0.01231 -1.09770 D10 2.97639 -0.00036 0.00000 -0.01881 -0.01885 2.95753 D11 0.00138 -0.00002 0.00000 -0.00344 -0.00343 -0.00206 D12 1.86431 -0.00004 0.00000 -0.00579 -0.00545 1.85886 D13 1.11574 -0.00026 0.00000 -0.01453 -0.01491 1.10083 D14 -1.85927 0.00007 0.00000 0.00084 0.00051 -1.85876 D15 0.00366 0.00005 0.00000 -0.00151 -0.00150 0.00216 D16 3.09178 0.00005 0.00000 -0.01581 -0.01567 3.07611 D17 -1.06997 0.00012 0.00000 -0.01954 -0.01919 -1.08916 D18 -0.92060 -0.00031 0.00000 0.00179 0.00164 -0.91897 D19 -3.07388 -0.00007 0.00000 0.01724 0.01686 -3.05702 D20 -3.07460 -0.00014 0.00000 0.00783 0.00789 -3.06670 D21 1.05531 0.00010 0.00000 0.02327 0.02311 1.07842 D22 -2.96495 0.00042 0.00000 0.01693 0.01699 -2.94796 D23 0.56019 0.00010 0.00000 0.05286 0.05282 0.61300 D24 -1.05870 0.00044 0.00000 0.00702 0.00675 -1.05195 D25 0.00814 0.00009 0.00000 0.00081 0.00080 0.00894 D26 -2.74992 -0.00024 0.00000 0.03675 0.03663 -2.71329 D27 1.91439 0.00010 0.00000 -0.00909 -0.00944 1.90494 D28 1.06121 -0.00016 0.00000 0.02189 0.02158 1.08279 D29 -3.10088 -0.00006 0.00000 0.01886 0.01874 -3.08214 D30 0.91134 0.00018 0.00000 0.00117 0.00135 0.91269 D31 3.06369 -0.00001 0.00000 -0.01274 -0.01242 3.05127 D32 3.06429 0.00014 0.00000 -0.00189 -0.00194 3.06235 D33 -1.06654 -0.00004 0.00000 -0.01579 -0.01571 -1.08225 D34 0.00550 -0.00008 0.00000 -0.00252 -0.00254 0.00297 D35 0.45967 -0.00007 0.00000 -0.00589 -0.00613 0.45353 D36 -1.71779 -0.00034 0.00000 -0.07459 -0.07466 -1.79244 D37 1.83704 -0.00027 0.00000 -0.03540 -0.03569 1.80135 D38 -0.44986 -0.00005 0.00000 0.00085 0.00109 -0.44877 D39 0.00430 -0.00004 0.00000 -0.00251 -0.00250 0.00180 D40 -2.17315 -0.00031 0.00000 -0.07121 -0.07103 -2.24418 D41 1.38168 -0.00024 0.00000 -0.03202 -0.03207 1.34961 D42 -1.81958 0.00013 0.00000 0.02645 0.02673 -1.79285 D43 -1.36542 0.00014 0.00000 0.02308 0.02313 -1.34229 D44 2.74031 -0.00012 0.00000 -0.04562 -0.04539 2.69492 D45 0.01196 -0.00006 0.00000 -0.00643 -0.00643 0.00553 D46 1.72052 0.00026 0.00000 0.07224 0.07229 1.79281 D47 2.17468 0.00027 0.00000 0.06887 0.06870 2.24338 D48 -0.00277 0.00001 0.00000 0.00017 0.00017 -0.00260 D49 -2.73113 0.00007 0.00000 0.03936 0.03913 -2.69199 D50 0.60229 -0.00015 0.00000 -0.00040 0.00098 0.60326 D51 -1.43344 -0.00074 0.00000 -0.04500 -0.04389 -1.47733 D52 2.08862 -0.00056 0.00000 -0.00034 0.00066 2.08929 D53 -0.59753 0.00027 0.00000 -0.00003 -0.00141 -0.59893 D54 1.43876 0.00083 0.00000 0.04363 0.04248 1.48124 D55 -2.09734 0.00071 0.00000 0.00472 0.00360 -2.09373 Item Value Threshold Converged? Maximum Force 0.005008 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.113556 0.001800 NO RMS Displacement 0.020450 0.001200 NO Predicted change in Energy=-6.169712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840946 0.668372 0.176318 2 6 0 -1.125814 -0.505909 0.055185 3 1 0 -1.321604 1.636592 0.101136 4 1 0 -0.041350 -0.471979 -0.120269 5 1 0 -1.489201 -1.442948 0.504004 6 6 0 -3.245976 0.662212 0.170328 7 6 0 -3.951723 -0.517630 0.044368 8 1 0 -3.772537 1.626513 0.092635 9 1 0 -5.034607 -0.493714 -0.141323 10 1 0 -3.584112 -1.453001 0.492246 11 6 0 -3.214524 -1.125312 -1.841997 12 6 0 -1.831531 -1.115818 -1.834435 13 1 0 -3.760664 -2.076686 -1.761005 14 1 0 -3.757746 -0.303792 -2.331233 15 1 0 -1.296918 -0.286813 -2.320723 16 1 0 -1.274664 -2.061037 -1.752572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380225 0.000000 3 H 1.101281 2.151919 0.000000 4 H 2.151025 1.099089 2.476720 0.000000 5 H 2.165358 1.100697 3.110300 1.851694 0.000000 6 C 1.405056 2.423397 2.158104 3.411812 2.762119 7 C 2.424745 2.825954 3.400209 3.914103 2.670485 8 H 2.157795 3.399084 2.450968 4.286111 3.847654 9 H 3.413328 3.913748 4.287584 4.993348 3.726579 10 H 2.763813 2.670438 3.849350 3.726760 2.094968 11 C 3.029457 2.888887 3.871308 3.668817 2.929395 12 C 2.688225 2.107295 3.403267 2.560789 2.385897 13 H 3.869610 3.564874 4.817159 4.370400 3.269776 14 H 3.302580 3.558498 3.951746 4.327614 3.805593 15 H 2.728289 2.392116 3.092814 2.540223 3.058220 16 H 3.389833 2.389261 4.136532 2.590479 2.349510 6 7 8 9 10 6 C 0.000000 7 C 1.380570 0.000000 8 H 1.101444 2.152159 0.000000 9 H 2.152322 1.098950 2.478492 0.000000 10 H 2.166124 1.100296 3.111045 1.850831 0.000000 11 C 2.691780 2.114500 3.409797 2.569806 2.385930 12 C 3.030037 2.895331 3.873175 3.676049 2.932350 13 H 3.390651 2.393017 4.141233 2.598480 2.344631 14 H 2.729996 2.393080 3.098618 2.542075 3.053336 15 H 3.302244 3.562993 3.951431 4.331617 3.808418 16 H 3.872945 3.574596 4.821015 4.380615 3.277570 11 12 13 14 15 11 C 0.000000 12 C 1.383046 0.000000 13 H 1.099974 2.156436 0.000000 14 H 1.099698 2.148604 1.862343 0.000000 15 H 2.146968 1.099789 3.096284 2.460909 0.000000 16 H 2.155606 1.100110 2.486064 3.096523 1.863106 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 -1.228331 0.729269 -0.291356 2 6 0 -0.350181 1.418616 0.520232 3 1 0 -1.788405 1.265837 -1.073169 4 1 0 -0.208734 2.499712 0.381593 5 1 0 -0.088989 1.046210 1.522542 6 6 0 -1.259567 -0.675440 -0.292664 7 6 0 -0.414374 -1.406608 0.517900 8 1 0 -1.844804 -1.184482 -1.074682 9 1 0 -0.320022 -2.492393 0.376982 10 1 0 -0.132855 -1.048297 1.519405 11 6 0 1.431532 -0.720280 -0.251968 12 6 0 1.458779 0.662498 -0.252193 13 1 0 1.975457 -1.283186 0.520834 14 1 0 1.250643 -1.257210 -1.194476 15 1 0 1.301299 1.203176 -1.196864 16 1 0 2.029266 1.202294 0.518136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3611780 3.8971058 2.4747934 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3367033410 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111825869299 A.U. after 13 cycles Convg = 0.9823D-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 -0.010722670 0.002592164 0.000501300 2 6 0.001425727 -0.002088860 -0.000873226 3 1 -0.000157209 0.000098071 0.000243166 4 1 0.000221426 -0.000028524 0.000192318 5 1 -0.000207598 -0.000399278 -0.000714717 6 6 0.009959671 0.002315351 0.000746743 7 6 -0.000662667 -0.001465170 -0.001099907 8 1 0.000146916 -0.000000366 0.000159529 9 1 -0.000164832 0.000116471 0.000115207 10 1 0.000325333 -0.000479071 -0.000504252 11 6 -0.002157523 0.000031354 0.001375092 12 6 0.001700407 -0.000038600 0.001037993 13 1 -0.000099601 0.000171593 -0.000087899 14 1 -0.000817526 -0.000525558 -0.000557193 15 1 0.001024701 -0.000532287 -0.000488709 16 1 0.000185444 0.000232710 -0.000045444 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722670 RMS 0.002296194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008066432 RMS 0.000894571 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 --- -0.05615 0.00337 0.00712 0.00727 0.01114 Eigenvalues --- 0.01248 0.01487 0.01606 0.01632 0.01950 Eigenvalues --- 0.02335 0.02545 0.02569 0.02849 0.03122 Eigenvalues --- 0.03256 0.03771 0.04009 0.04286 0.04801 Eigenvalues --- 0.06369 0.06462 0.06790 0.06963 0.07615 Eigenvalues --- 0.08378 0.08869 0.09945 0.23850 0.26354 Eigenvalues --- 0.26988 0.27730 0.29041 0.36130 0.36269 Eigenvalues --- 0.36455 0.36646 0.36720 0.36974 0.62469 Eigenvalues --- 0.66516 0.76237 Eigenvectors required to have negative eigenvalues: R7 R15 D5 R3 D23 1 0.46451 0.38463 0.23567 0.21057 -0.19526 A12 D2 D44 D40 D49 1 -0.19226 0.17601 0.17441 0.16020 -0.15582 RFO step: Lambda0=1.396780274D-04 Lambda=-5.25391825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01141876 RMS(Int)= 0.00013465 Iteration 2 RMS(Cart)= 0.00008951 RMS(Int)= 0.00007648 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60825 0.00278 0.00000 0.00329 0.00332 2.61157 R2 2.08112 0.00000 0.00000 0.00178 0.00178 2.08290 R3 2.65517 -0.00807 0.00000 -0.02387 -0.02400 2.63117 R4 5.15572 0.00122 0.00000 0.05815 0.05812 5.21384 R5 2.07698 0.00019 0.00000 -0.00025 -0.00025 2.07672 R6 2.08002 0.00014 0.00000 0.00040 0.00053 2.08054 R7 3.98221 -0.00071 0.00000 0.04159 0.04152 4.02373 R8 4.52044 -0.00032 0.00000 0.02333 0.02339 4.54383 R9 4.50869 -0.00050 0.00000 -0.00417 -0.00421 4.50448 R10 2.60890 0.00203 0.00000 0.00163 0.00169 2.61058 R11 2.08143 -0.00008 0.00000 0.00137 0.00137 2.08280 R12 5.15894 0.00109 0.00000 0.06236 0.06227 5.22121 R13 2.07671 0.00015 0.00000 0.00015 0.00015 2.07686 R14 2.07926 0.00037 0.00000 0.00115 0.00121 2.08047 R15 3.99583 -0.00080 0.00000 0.02000 0.02000 4.01583 R16 4.52227 -0.00038 0.00000 0.02468 0.02470 4.54697 R17 4.50875 -0.00047 0.00000 -0.00611 -0.00612 4.50263 R18 2.61358 0.00154 0.00000 0.00099 0.00112 2.61470 R19 2.07865 -0.00011 0.00000 0.00128 0.00128 2.07993 R20 2.07813 0.00012 0.00000 0.00099 0.00105 2.07918 R21 2.07830 0.00015 0.00000 0.00025 0.00029 2.07859 R22 2.07891 -0.00011 0.00000 0.00088 0.00088 2.07979 A1 2.09170 -0.00016 0.00000 -0.00769 -0.00770 2.08400 A2 2.11065 0.00060 0.00000 0.00800 0.00800 2.11866 A3 2.06591 -0.00038 0.00000 0.00140 0.00136 2.06727 A4 1.72267 0.00001 0.00000 0.01098 0.01101 1.73368 A5 1.76600 0.00098 0.00000 0.00740 0.00730 1.77330 A6 2.09322 0.00018 0.00000 0.00205 0.00201 2.09523 A7 2.11466 -0.00007 0.00000 0.00305 0.00304 2.11770 A8 1.72280 -0.00011 0.00000 0.00077 0.00071 1.72351 A9 2.00108 -0.00009 0.00000 0.00131 0.00121 2.00229 A10 1.76830 0.00002 0.00000 0.00540 0.00536 1.77366 A11 1.47987 -0.00014 0.00000 -0.00424 -0.00413 1.47574 A12 2.04806 0.00007 0.00000 -0.02799 -0.02810 2.01996 A13 2.11218 0.00048 0.00000 0.00582 0.00580 2.11798 A14 2.06521 -0.00032 0.00000 0.00220 0.00219 2.06740 A15 1.76493 0.00092 0.00000 0.00760 0.00755 1.77248 A16 2.09137 -0.00011 0.00000 -0.00718 -0.00717 2.08420 A17 1.72697 -0.00003 0.00000 0.00684 0.00681 1.73378 A18 2.09502 -0.00001 0.00000 -0.00087 -0.00090 2.09413 A19 2.11598 0.00001 0.00000 0.00088 0.00092 2.11690 A20 1.72012 0.00010 0.00000 0.00589 0.00588 1.72600 A21 2.00039 -0.00002 0.00000 0.00202 0.00200 2.00239 A22 1.77119 -0.00008 0.00000 0.00179 0.00177 1.77296 A23 1.48087 -0.00023 0.00000 -0.00585 -0.00576 1.47511 A24 2.04088 0.00008 0.00000 -0.01826 -0.01834 2.02254 A25 1.91960 -0.00059 0.00000 -0.00084 -0.00089 1.91871 A26 1.58057 0.00012 0.00000 -0.00318 -0.00317 1.57741 A27 1.72186 -0.00047 0.00000 0.00095 0.00091 1.72277 A28 1.29976 0.00003 0.00000 -0.00829 -0.00826 1.29150 A29 2.05029 0.00026 0.00000 0.00190 0.00169 2.05197 A30 2.09673 0.00036 0.00000 -0.00517 -0.00521 2.09152 A31 2.08433 0.00009 0.00000 0.01752 0.01754 2.10188 A32 2.01930 -0.00033 0.00000 -0.01319 -0.01319 2.00611 A33 1.91959 -0.00053 0.00000 -0.00247 -0.00247 1.91712 A34 1.58323 -0.00002 0.00000 -0.00651 -0.00654 1.57669 A35 1.71923 -0.00038 0.00000 0.00205 0.00215 1.72139 A36 2.05666 0.00018 0.00000 -0.00996 -0.01027 2.04639 A37 1.30428 -0.00006 0.00000 -0.01310 -0.01312 1.29117 A38 2.08156 0.00010 0.00000 0.02317 0.02322 2.10478 A39 2.09518 0.00046 0.00000 -0.00256 -0.00264 2.09254 A40 2.02028 -0.00041 0.00000 -0.01484 -0.01494 2.00533 A41 1.33263 -0.00011 0.00000 -0.01328 -0.01323 1.31940 A42 1.33078 -0.00011 0.00000 -0.00680 -0.00687 1.32391 D1 -0.00467 0.00010 0.00000 -0.00832 -0.00833 -0.01300 D2 2.71099 0.00014 0.00000 0.00948 0.00948 2.72047 D3 -1.89832 0.00009 0.00000 -0.01607 -0.01599 -1.91431 D4 2.94918 0.00043 0.00000 0.00251 0.00245 2.95163 D5 -0.61835 0.00046 0.00000 0.02031 0.02026 -0.59809 D6 1.05553 0.00042 0.00000 -0.00524 -0.00521 1.05032 D7 0.00098 -0.00001 0.00000 -0.00318 -0.00319 -0.00221 D8 -2.95861 -0.00031 0.00000 -0.00765 -0.00765 -2.96626 D9 -1.09770 0.00012 0.00000 0.00604 0.00605 -1.09165 D10 2.95753 0.00033 0.00000 0.00653 0.00653 2.96406 D11 -0.00206 0.00003 0.00000 0.00206 0.00207 0.00001 D12 1.85886 0.00046 0.00000 0.01574 0.01577 1.87463 D13 1.10083 -0.00015 0.00000 -0.01169 -0.01174 1.08909 D14 -1.85876 -0.00045 0.00000 -0.01616 -0.01620 -1.87496 D15 0.00216 -0.00002 0.00000 -0.00247 -0.00250 -0.00034 D16 3.07611 0.00006 0.00000 0.01624 0.01619 3.09230 D17 -1.08916 -0.00005 0.00000 0.02351 0.02358 -1.06558 D18 -0.91897 0.00043 0.00000 0.01219 0.01215 -0.90681 D19 -3.05702 0.00007 0.00000 0.01846 0.01846 -3.03856 D20 -3.06670 0.00027 0.00000 0.00806 0.00807 -3.05863 D21 1.07842 -0.00009 0.00000 0.01432 0.01438 1.09281 D22 -2.94796 -0.00043 0.00000 -0.00292 -0.00286 -2.95082 D23 0.61300 -0.00036 0.00000 -0.00904 -0.00899 0.60401 D24 -1.05195 -0.00047 0.00000 0.00283 0.00285 -1.04910 D25 0.00894 -0.00015 0.00000 0.00261 0.00262 0.01156 D26 -2.71329 -0.00008 0.00000 -0.00351 -0.00351 -2.71680 D27 1.90494 -0.00019 0.00000 0.00836 0.00833 1.91328 D28 1.08279 0.00010 0.00000 -0.01406 -0.01413 1.06866 D29 -3.08214 0.00004 0.00000 -0.00718 -0.00716 -3.08931 D30 0.91269 -0.00028 0.00000 -0.00617 -0.00614 0.90655 D31 3.05127 0.00002 0.00000 -0.01341 -0.01341 3.03786 D32 3.06235 -0.00028 0.00000 -0.00453 -0.00451 3.05784 D33 -1.08225 0.00002 0.00000 -0.01177 -0.01178 -1.09403 D34 0.00297 0.00007 0.00000 -0.00264 -0.00261 0.00035 D35 0.45353 0.00019 0.00000 0.00023 0.00017 0.45370 D36 -1.79244 0.00021 0.00000 -0.00324 -0.00328 -1.79572 D37 1.80135 -0.00008 0.00000 -0.01382 -0.01383 1.78752 D38 -0.44877 -0.00009 0.00000 -0.00461 -0.00455 -0.45332 D39 0.00180 0.00004 0.00000 -0.00174 -0.00177 0.00003 D40 -2.24418 0.00005 0.00000 -0.00521 -0.00522 -2.24940 D41 1.34961 -0.00024 0.00000 -0.01580 -0.01577 1.33384 D42 -1.79285 0.00013 0.00000 0.00457 0.00459 -1.78826 D43 -1.34229 0.00026 0.00000 0.00743 0.00737 -1.33492 D44 2.69492 0.00027 0.00000 0.00396 0.00392 2.69884 D45 0.00553 -0.00002 0.00000 -0.00662 -0.00663 -0.00110 D46 1.79281 -0.00009 0.00000 0.00994 0.01005 1.80286 D47 2.24338 0.00004 0.00000 0.01280 0.01283 2.25621 D48 -0.00260 0.00005 0.00000 0.00933 0.00938 0.00678 D49 -2.69199 -0.00024 0.00000 -0.00125 -0.00117 -2.69316 D50 0.60326 0.00059 0.00000 0.01392 0.01381 0.61707 D51 -1.47733 0.00096 0.00000 -0.00521 -0.00547 -1.48280 D52 2.08929 0.00059 0.00000 -0.00161 -0.00175 2.08753 D53 -0.59893 -0.00081 0.00000 -0.01882 -0.01850 -0.61744 D54 1.48124 -0.00110 0.00000 -0.00388 -0.00363 1.47761 D55 -2.09373 -0.00061 0.00000 0.00883 0.00891 -2.08482 Item Value Threshold Converged? Maximum Force 0.008066 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.038864 0.001800 NO RMS Displacement 0.011442 0.001200 NO Predicted change in Energy=-1.976521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.847436 0.672200 0.183780 2 6 0 -1.120993 -0.496958 0.060375 3 1 0 -1.327147 1.641831 0.120426 4 1 0 -0.036380 -0.455326 -0.111621 5 1 0 -1.483163 -1.444050 0.489321 6 6 0 -3.239759 0.664982 0.177637 7 6 0 -3.951850 -0.511388 0.045286 8 1 0 -3.769590 1.629054 0.109648 9 1 0 -5.035200 -0.480111 -0.137029 10 1 0 -3.585078 -1.453829 0.480422 11 6 0 -3.217641 -1.128229 -1.851140 12 6 0 -1.834026 -1.121618 -1.846232 13 1 0 -3.761004 -2.081034 -1.759745 14 1 0 -3.776988 -0.320835 -2.346926 15 1 0 -1.276352 -0.307177 -2.331576 16 1 0 -1.281312 -2.068461 -1.749963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381984 0.000000 3 H 1.102224 2.149540 0.000000 4 H 2.153717 1.098954 2.473457 0.000000 5 H 2.169001 1.100975 3.111765 1.852536 0.000000 6 C 1.392356 2.419303 2.148393 3.405936 2.762389 7 C 2.418392 2.830935 3.395742 3.919014 2.676087 8 H 2.148428 3.396678 2.442501 4.281408 3.849138 9 H 3.404788 3.919218 4.280021 4.998946 3.733424 10 H 2.761774 2.676520 3.848501 3.733736 2.101956 11 C 3.043010 2.906601 3.890280 3.687702 2.930173 12 C 2.709043 2.129264 3.429478 2.585411 2.383668 13 H 3.875479 3.576562 4.828916 4.385438 3.263833 14 H 3.333731 3.588931 3.992694 4.359681 3.816745 15 H 2.759045 2.404492 3.132655 2.547092 3.048395 16 H 3.401629 2.402633 4.155324 2.614617 2.333458 6 7 8 9 10 6 C 0.000000 7 C 1.381462 0.000000 8 H 1.102169 2.149151 0.000000 9 H 2.152640 1.099028 2.472083 0.000000 10 H 2.168014 1.100937 3.110576 1.852627 0.000000 11 C 2.707773 2.125086 3.428112 2.581038 2.382690 12 C 3.043694 2.904376 3.890767 3.685162 2.930847 13 H 3.400846 2.399656 4.154450 2.611462 2.332956 14 H 2.762946 2.406151 3.136380 2.547962 3.051951 15 H 3.331098 3.584615 3.990589 4.356016 3.814756 16 H 3.875934 3.574796 4.829213 4.383615 3.264924 11 12 13 14 15 11 C 0.000000 12 C 1.383639 0.000000 13 H 1.100652 2.154346 0.000000 14 H 1.100253 2.160335 1.855623 0.000000 15 H 2.161839 1.099943 3.105972 2.500720 0.000000 16 H 2.154911 1.100578 2.479744 3.104667 1.854837 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 1.254285 -0.688905 -0.291960 2 6 0 0.398722 -1.414057 0.515533 3 1 0 1.836824 -1.210173 -1.069023 4 1 0 0.294070 -2.498618 0.372438 5 1 0 0.108203 -1.051131 1.513546 6 6 0 1.246452 0.703429 -0.291088 7 6 0 0.380983 1.416822 0.515428 8 1 0 1.823007 1.232288 -1.067406 9 1 0 0.264137 2.500238 0.372531 10 1 0 0.097390 1.050797 1.514259 11 6 0 -1.460949 0.684300 -0.250527 12 6 0 -1.454439 -0.699323 -0.251746 13 1 0 -2.011223 1.228610 0.532007 14 1 0 -1.311096 1.243075 -1.186408 15 1 0 -1.293298 -1.257582 -1.185692 16 1 0 -1.998335 -1.251099 0.529913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3662735 3.8551459 2.4544482 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1571920688 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111722560679 A.U. after 17 cycles Convg = 0.3687D-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 0.007171923 -0.000547898 0.000339880 2 6 -0.000247672 0.000523244 0.000331021 3 1 -0.000025119 0.000106404 -0.000043702 4 1 -0.000165783 0.000013576 -0.000050379 5 1 -0.000130757 0.000203467 -0.000708812 6 6 -0.006522576 -0.000010810 0.000035875 7 6 -0.000402804 -0.000009745 0.000477324 8 1 0.000029053 0.000163567 -0.000042947 9 1 0.000114473 -0.000072088 -0.000048723 10 1 0.000152031 0.000062452 -0.000763876 11 6 0.002065967 -0.000511064 -0.001004386 12 6 -0.001835691 -0.000547873 -0.000397845 13 1 0.000142571 0.000244906 0.000539165 14 1 0.000842646 0.000050371 0.000540872 15 1 -0.000984522 0.000113288 0.000193543 16 1 -0.000203740 0.000218203 0.000602990 ------------------------------------------------------------------- Cartesian Forces: Max 0.007171923 RMS 0.001504943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005578604 RMS 0.000623310 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06638 -0.00001 0.00344 0.00719 0.01111 Eigenvalues --- 0.01256 0.01488 0.01611 0.01633 0.01950 Eigenvalues --- 0.02362 0.02561 0.02599 0.02869 0.03152 Eigenvalues --- 0.03477 0.03772 0.03999 0.04252 0.04802 Eigenvalues --- 0.06374 0.06492 0.06928 0.06986 0.07665 Eigenvalues --- 0.08382 0.09045 0.09952 0.23907 0.26719 Eigenvalues --- 0.27738 0.28377 0.29457 0.36132 0.36275 Eigenvalues --- 0.36478 0.36646 0.36723 0.37132 0.62420 Eigenvalues --- 0.66447 0.76261 Eigenvectors required to have negative eigenvalues: R7 R15 R3 D5 A12 1 -0.47605 -0.37259 -0.23262 -0.22481 0.21387 R8 R16 D23 A24 D2 1 -0.20023 -0.18206 0.17432 0.16494 -0.16476 RFO step: Lambda0=7.535370754D-05 Lambda=-4.73971471D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02719620 RMS(Int)= 0.00082404 Iteration 2 RMS(Cart)= 0.00073644 RMS(Int)= 0.00039890 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00039890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61157 -0.00073 0.00000 -0.00172 -0.00196 2.60961 R2 2.08290 0.00008 0.00000 -0.00084 -0.00084 2.08206 R3 2.63117 0.00558 0.00000 0.01891 0.01923 2.65040 R4 5.21384 -0.00036 0.00000 0.15738 0.15728 5.37112 R5 2.07672 -0.00016 0.00000 -0.00039 -0.00039 2.07633 R6 2.08054 -0.00011 0.00000 -0.00093 -0.00114 2.07940 R7 4.02373 0.00046 0.00000 -0.01703 -0.01704 4.00669 R8 4.54383 0.00007 0.00000 0.07252 0.07253 4.61637 R9 4.50448 -0.00046 0.00000 -0.02680 -0.02646 4.47802 R10 2.61058 -0.00003 0.00000 0.00132 0.00071 2.61129 R11 2.08280 0.00013 0.00000 -0.00071 -0.00071 2.08209 R12 5.22121 -0.00025 0.00000 0.15700 0.15710 5.37831 R13 2.07686 -0.00011 0.00000 -0.00004 -0.00004 2.07682 R14 2.08047 -0.00012 0.00000 -0.00021 -0.00062 2.07985 R15 4.01583 0.00049 0.00000 -0.04219 -0.04205 3.97378 R16 4.54697 0.00002 0.00000 0.08464 0.08425 4.63122 R17 4.50263 -0.00042 0.00000 -0.03484 -0.03442 4.46821 R18 2.61470 -0.00200 0.00000 0.00022 -0.00010 2.61460 R19 2.07993 -0.00024 0.00000 0.00193 0.00193 2.08186 R20 2.07918 -0.00020 0.00000 -0.00041 0.00012 2.07930 R21 2.07859 -0.00011 0.00000 -0.00128 -0.00119 2.07740 R22 2.07979 -0.00024 0.00000 0.00109 0.00109 2.08088 A1 2.08400 0.00038 0.00000 0.00740 0.00751 2.09151 A2 2.11866 -0.00063 0.00000 -0.00426 -0.00472 2.11394 A3 2.06727 0.00020 0.00000 -0.00254 -0.00222 2.06505 A4 1.73368 0.00032 0.00000 0.04081 0.04086 1.77454 A5 1.77330 -0.00085 0.00000 -0.01241 -0.01249 1.76080 A6 2.09523 -0.00020 0.00000 -0.00316 -0.00318 2.09205 A7 2.11770 0.00010 0.00000 -0.00840 -0.00872 2.10898 A8 1.72351 0.00023 0.00000 0.02772 0.02773 1.75124 A9 2.00229 0.00016 0.00000 0.00381 0.00393 2.00622 A10 1.77366 0.00004 0.00000 -0.00354 -0.00371 1.76995 A11 1.47574 0.00023 0.00000 -0.00753 -0.00727 1.46846 A12 2.01996 -0.00041 0.00000 -0.01727 -0.01754 2.00243 A13 2.11798 -0.00058 0.00000 -0.00164 -0.00192 2.11606 A14 2.06740 0.00018 0.00000 -0.00331 -0.00304 2.06436 A15 1.77248 -0.00079 0.00000 -0.01423 -0.01430 1.75818 A16 2.08420 0.00034 0.00000 0.00448 0.00447 2.08867 A17 1.73378 0.00035 0.00000 0.03240 0.03274 1.76652 A18 2.09413 -0.00006 0.00000 -0.00441 -0.00445 2.08968 A19 2.11690 0.00002 0.00000 -0.00658 -0.00716 2.10974 A20 1.72600 0.00008 0.00000 0.02887 0.02891 1.75491 A21 2.00239 0.00014 0.00000 0.00123 0.00148 2.00387 A22 1.77296 0.00007 0.00000 -0.00711 -0.00724 1.76572 A23 1.47511 0.00026 0.00000 -0.00492 -0.00456 1.47055 A24 2.02254 -0.00042 0.00000 -0.00974 -0.01024 2.01230 A25 1.91871 0.00055 0.00000 0.00312 0.00292 1.92163 A26 1.57741 -0.00029 0.00000 -0.02334 -0.02375 1.55366 A27 1.72277 0.00034 0.00000 0.00015 -0.00012 1.72265 A28 1.29150 -0.00023 0.00000 -0.03049 -0.03063 1.26086 A29 2.05197 -0.00010 0.00000 0.06869 0.06914 2.12111 A30 2.09152 -0.00020 0.00000 -0.00932 -0.00914 2.08238 A31 2.10188 -0.00021 0.00000 -0.01465 -0.01616 2.08571 A32 2.00611 0.00039 0.00000 0.00488 0.00499 2.01110 A33 1.91712 0.00055 0.00000 0.00363 0.00338 1.92050 A34 1.57669 -0.00021 0.00000 -0.02669 -0.02698 1.54971 A35 1.72139 0.00034 0.00000 0.01017 0.01002 1.73141 A36 2.04639 -0.00007 0.00000 0.04755 0.04773 2.09412 A37 1.29117 -0.00017 0.00000 -0.04053 -0.04057 1.25060 A38 2.10478 -0.00023 0.00000 -0.01524 -0.01606 2.08872 A39 2.09254 -0.00028 0.00000 -0.00635 -0.00605 2.08649 A40 2.00533 0.00045 0.00000 0.01222 0.01243 2.01776 A41 1.31940 0.00040 0.00000 -0.05910 -0.05943 1.25997 A42 1.32391 0.00037 0.00000 -0.05067 -0.05092 1.27299 D1 -0.01300 -0.00001 0.00000 -0.01744 -0.01742 -0.03042 D2 2.72047 0.00021 0.00000 -0.03879 -0.03859 2.68188 D3 -1.91431 -0.00014 0.00000 -0.03043 -0.03027 -1.94458 D4 2.95163 -0.00038 0.00000 -0.01369 -0.01376 2.93787 D5 -0.59809 -0.00016 0.00000 -0.03504 -0.03493 -0.63302 D6 1.05032 -0.00051 0.00000 -0.02668 -0.02661 1.02371 D7 -0.00221 0.00002 0.00000 -0.00676 -0.00675 -0.00896 D8 -2.96626 0.00033 0.00000 -0.00418 -0.00404 -2.97030 D9 -1.09165 0.00032 0.00000 0.02445 0.02502 -1.06663 D10 2.96406 -0.00033 0.00000 -0.00207 -0.00218 2.96188 D11 0.00001 -0.00002 0.00000 0.00052 0.00053 0.00054 D12 1.87463 -0.00002 0.00000 0.02915 0.02959 1.90422 D13 1.08909 -0.00024 0.00000 -0.04224 -0.04247 1.04662 D14 -1.87496 0.00007 0.00000 -0.03966 -0.03976 -1.91472 D15 -0.00034 0.00006 0.00000 -0.01103 -0.01070 -0.01104 D16 3.09230 -0.00014 0.00000 -0.01339 -0.01326 3.07903 D17 -1.06558 -0.00009 0.00000 -0.00608 -0.00562 -1.07120 D18 -0.90681 -0.00041 0.00000 0.02724 0.02746 -0.87936 D19 -3.03856 -0.00014 0.00000 0.04479 0.04467 -2.99389 D20 -3.05863 -0.00029 0.00000 0.02214 0.02227 -3.03637 D21 1.09281 -0.00002 0.00000 0.03968 0.03948 1.13229 D22 -2.95082 0.00039 0.00000 0.01474 0.01489 -2.93593 D23 0.60401 0.00005 0.00000 0.04202 0.04203 0.64604 D24 -1.04910 0.00051 0.00000 0.02369 0.02369 -1.02541 D25 0.01156 0.00006 0.00000 0.01135 0.01138 0.02294 D26 -2.71680 -0.00028 0.00000 0.03863 0.03852 -2.67828 D27 1.91328 0.00018 0.00000 0.02030 0.02019 1.93347 D28 1.06866 0.00000 0.00000 0.03041 0.03004 1.09870 D29 -3.08931 0.00006 0.00000 0.03340 0.03326 -3.05605 D30 0.90655 0.00030 0.00000 -0.00197 -0.00189 0.90466 D31 3.03786 0.00008 0.00000 -0.02148 -0.02127 3.01660 D32 3.05784 0.00028 0.00000 0.00106 0.00110 3.05894 D33 -1.09403 0.00007 0.00000 -0.01845 -0.01827 -1.11230 D34 0.00035 -0.00006 0.00000 -0.01609 -0.01619 -0.01584 D35 0.45370 -0.00008 0.00000 -0.00911 -0.00934 0.44436 D36 -1.79572 -0.00013 0.00000 -0.07165 -0.07169 -1.86742 D37 1.78752 -0.00009 0.00000 -0.05033 -0.05063 1.73689 D38 -0.45332 -0.00004 0.00000 -0.01946 -0.01937 -0.47269 D39 0.00003 -0.00006 0.00000 -0.01248 -0.01252 -0.01249 D40 -2.24940 -0.00011 0.00000 -0.07502 -0.07487 -2.32427 D41 1.33384 -0.00007 0.00000 -0.05370 -0.05380 1.28004 D42 -1.78826 0.00004 0.00000 0.01579 0.01602 -1.77224 D43 -1.33492 0.00002 0.00000 0.02277 0.02287 -1.31204 D44 2.69884 -0.00003 0.00000 -0.03977 -0.03948 2.65937 D45 -0.00110 0.00001 0.00000 -0.01845 -0.01841 -0.01951 D46 1.80286 -0.00001 0.00000 0.06303 0.06290 1.86577 D47 2.25621 -0.00003 0.00000 0.07001 0.06975 2.32596 D48 0.00678 -0.00008 0.00000 0.00747 0.00740 0.01419 D49 -2.69316 -0.00004 0.00000 0.02879 0.02847 -2.66469 D50 0.61707 -0.00039 0.00000 0.00383 0.00556 0.62263 D51 -1.48280 -0.00061 0.00000 -0.05022 -0.04902 -1.53182 D52 2.08753 -0.00052 0.00000 -0.00199 -0.00079 2.08674 D53 -0.61744 0.00058 0.00000 -0.01000 -0.01123 -0.62866 D54 1.47761 0.00080 0.00000 0.03753 0.03647 1.51408 D55 -2.08482 0.00059 0.00000 0.01318 0.01212 -2.07271 Item Value Threshold Converged? Maximum Force 0.005579 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.120392 0.001800 NO RMS Displacement 0.027243 0.001200 NO Predicted change in Energy=-1.845569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841321 0.678235 0.204491 2 6 0 -1.116303 -0.486205 0.044980 3 1 0 -1.327617 1.652426 0.173185 4 1 0 -0.034599 -0.436072 -0.141151 5 1 0 -1.469304 -1.434209 0.477989 6 6 0 -3.243789 0.665183 0.200675 7 6 0 -3.949092 -0.510324 0.026894 8 1 0 -3.774692 1.630011 0.165988 9 1 0 -5.030386 -0.473673 -0.166167 10 1 0 -3.589573 -1.454567 0.463342 11 6 0 -3.221026 -1.122464 -1.848501 12 6 0 -1.837462 -1.127890 -1.842776 13 1 0 -3.764595 -2.073099 -1.728064 14 1 0 -3.757519 -0.343438 -2.410635 15 1 0 -1.287892 -0.347314 -2.387900 16 1 0 -1.298748 -2.077552 -1.699687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380947 0.000000 3 H 1.101781 2.152866 0.000000 4 H 2.150672 1.098746 2.476394 0.000000 5 H 2.162317 1.100372 3.104883 1.854182 0.000000 6 C 1.402534 2.424073 2.155718 3.410060 2.762815 7 C 2.426296 2.832950 3.401620 3.918802 2.684474 8 H 2.155292 3.400006 2.447187 4.283845 3.847285 9 H 3.410926 3.919794 4.283218 4.995991 3.744179 10 H 2.769879 2.688831 3.854094 3.747077 2.120417 11 C 3.059555 2.901716 3.920743 3.679605 2.928868 12 C 2.730093 2.120249 3.471916 2.573802 2.369667 13 H 3.873447 3.560249 4.840780 4.371616 3.247031 14 H 3.399193 3.609217 4.069891 4.361108 3.843157 15 H 2.842275 2.442875 3.249568 2.574199 3.070435 16 H 3.393323 2.368445 4.173873 2.592598 2.277114 6 7 8 9 10 6 C 0.000000 7 C 1.381835 0.000000 8 H 1.101796 2.151928 0.000000 9 H 2.150231 1.099005 2.472363 0.000000 10 H 2.163770 1.100607 3.104401 1.853208 0.000000 11 C 2.719435 2.102832 3.455551 2.554401 2.364474 12 C 3.060810 2.887219 3.923520 3.665212 2.914582 13 H 3.389611 2.357156 4.159395 2.569030 2.283742 14 H 2.846080 2.450734 3.245579 2.583561 3.085864 15 H 3.398736 3.597192 4.076313 4.354116 3.827966 16 H 3.862273 3.530101 4.832915 4.341571 3.211648 11 12 13 14 15 11 C 0.000000 12 C 1.383586 0.000000 13 H 1.101671 2.149516 0.000000 14 H 1.100318 2.150452 1.859484 0.000000 15 H 2.151468 1.099312 3.089948 2.469734 0.000000 16 H 2.151625 1.101156 2.466014 3.091626 1.862117 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 1.294487 -0.650167 -0.283828 2 6 0 0.440795 -1.404120 0.497056 3 1 0 1.921255 -1.143257 -1.044054 4 1 0 0.368417 -2.488900 0.338141 5 1 0 0.141396 -1.060770 1.498699 6 6 0 1.235999 0.751129 -0.276693 7 6 0 0.316237 1.426084 0.503014 8 1 0 1.819028 1.301766 -1.032226 9 1 0 0.157182 2.502611 0.349375 10 1 0 0.045827 1.057485 1.504188 11 6 0 -1.480927 0.637049 -0.251658 12 6 0 -1.433636 -0.745705 -0.243520 13 1 0 -2.025723 1.162785 0.548641 14 1 0 -1.419275 1.175714 -1.209123 15 1 0 -1.321584 -1.292020 -1.190870 16 1 0 -1.924250 -1.301040 0.571001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3863273 3.8390864 2.4380990 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0755801095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112069672948 A.U. after 13 cycles Convg = 0.2752D-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 -0.009970101 0.002439981 0.000100032 2 6 0.000259869 -0.002309673 -0.003181395 3 1 -0.000162914 -0.000116953 -0.000341465 4 1 0.000199644 -0.000251065 0.000156329 5 1 -0.000059646 -0.000586113 -0.000043347 6 6 0.009617945 0.003154975 -0.000631842 7 6 -0.000199430 -0.002045848 -0.003094941 8 1 0.000176739 -0.000023229 -0.000189534 9 1 -0.000325903 -0.000163170 0.000328290 10 1 0.000247285 -0.000508000 0.000001669 11 6 -0.003784432 -0.001127211 0.001431666 12 6 0.003905155 0.000018199 0.003277685 13 1 -0.000394890 0.000202150 -0.000885439 14 1 -0.000643052 0.000610439 0.002588427 15 1 0.000790615 0.000402113 0.001661753 16 1 0.000343116 0.000303407 -0.001177888 ------------------------------------------------------------------- Cartesian Forces: Max 0.009970101 RMS 0.002483532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007731145 RMS 0.000981502 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06615 0.00327 0.00604 0.00720 0.01103 Eigenvalues --- 0.01260 0.01484 0.01607 0.01631 0.01946 Eigenvalues --- 0.02352 0.02556 0.02592 0.02855 0.03144 Eigenvalues --- 0.03400 0.03753 0.03913 0.04239 0.04794 Eigenvalues --- 0.06284 0.06427 0.06887 0.06949 0.07629 Eigenvalues --- 0.08322 0.08942 0.09905 0.23663 0.26514 Eigenvalues --- 0.27332 0.28379 0.29456 0.36127 0.36271 Eigenvalues --- 0.36469 0.36633 0.36715 0.37159 0.62094 Eigenvalues --- 0.66090 0.76225 Eigenvectors required to have negative eigenvalues: R7 R15 D5 R3 A12 1 0.46754 0.38395 0.23326 0.22625 -0.19246 D23 D2 D44 R8 D40 1 -0.19021 0.17874 0.17046 0.15848 0.15677 RFO step: Lambda0=2.784772480D-04 Lambda=-1.00232369D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02134615 RMS(Int)= 0.00051113 Iteration 2 RMS(Cart)= 0.00044655 RMS(Int)= 0.00024650 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60961 0.00303 0.00000 0.00115 0.00105 2.61067 R2 2.08206 -0.00017 0.00000 0.00016 0.00016 2.08222 R3 2.65040 -0.00773 0.00000 -0.00888 -0.00880 2.64161 R4 5.37112 -0.00015 0.00000 -0.13045 -0.13057 5.24055 R5 2.07633 0.00016 0.00000 0.00028 0.00028 2.07661 R6 2.07940 0.00056 0.00000 0.00062 0.00054 2.07994 R7 4.00669 -0.00168 0.00000 0.00094 0.00097 4.00765 R8 4.61637 -0.00134 0.00000 -0.06467 -0.06464 4.55173 R9 4.47802 -0.00038 0.00000 0.00811 0.00831 4.48633 R10 2.61129 0.00295 0.00000 0.00093 0.00048 2.61177 R11 2.08209 -0.00010 0.00000 0.00014 0.00014 2.08223 R12 5.37831 -0.00034 0.00000 -0.13382 -0.13384 5.24447 R13 2.07682 0.00026 0.00000 -0.00005 -0.00005 2.07677 R14 2.07985 0.00066 0.00000 0.00067 0.00042 2.08026 R15 3.97378 -0.00139 0.00000 0.02748 0.02762 4.00140 R16 4.63122 -0.00145 0.00000 -0.07635 -0.07661 4.55461 R17 4.46821 -0.00030 0.00000 0.01510 0.01538 4.48358 R18 2.61460 0.00303 0.00000 -0.00076 -0.00085 2.61375 R19 2.08186 -0.00008 0.00000 -0.00212 -0.00212 2.07973 R20 2.07930 0.00015 0.00000 -0.00160 -0.00116 2.07814 R21 2.07740 0.00025 0.00000 0.00046 0.00057 2.07797 R22 2.08088 -0.00025 0.00000 -0.00140 -0.00140 2.07948 A1 2.09151 -0.00013 0.00000 -0.00354 -0.00347 2.08804 A2 2.11394 0.00058 0.00000 0.00197 0.00171 2.11565 A3 2.06505 -0.00042 0.00000 0.00084 0.00100 2.06606 A4 1.77454 -0.00038 0.00000 -0.02997 -0.02992 1.74462 A5 1.76080 0.00115 0.00000 0.00696 0.00687 1.76768 A6 2.09205 0.00005 0.00000 0.00187 0.00188 2.09392 A7 2.10898 0.00016 0.00000 0.00666 0.00651 2.11549 A8 1.75124 -0.00019 0.00000 -0.01794 -0.01790 1.73334 A9 2.00622 -0.00025 0.00000 -0.00338 -0.00331 2.00291 A10 1.76995 -0.00015 0.00000 0.00275 0.00260 1.77255 A11 1.46846 -0.00030 0.00000 0.00762 0.00783 1.47629 A12 2.00243 0.00062 0.00000 0.01497 0.01478 2.01720 A13 2.11606 0.00032 0.00000 -0.00047 -0.00064 2.11542 A14 2.06436 -0.00028 0.00000 0.00175 0.00189 2.06625 A15 1.75818 0.00100 0.00000 0.00924 0.00917 1.76735 A16 2.08867 0.00001 0.00000 -0.00084 -0.00084 2.08783 A17 1.76652 -0.00023 0.00000 -0.02308 -0.02282 1.74369 A18 2.08968 -0.00001 0.00000 0.00393 0.00390 2.09358 A19 2.10974 0.00010 0.00000 0.00637 0.00596 2.11570 A20 1.75491 -0.00015 0.00000 -0.02038 -0.02031 1.73460 A21 2.00387 -0.00015 0.00000 -0.00201 -0.00181 2.00206 A22 1.76572 -0.00005 0.00000 0.00669 0.00659 1.77231 A23 1.47055 -0.00016 0.00000 0.00617 0.00646 1.47701 A24 2.01230 0.00053 0.00000 0.00649 0.00615 2.01845 A25 1.92163 -0.00065 0.00000 -0.00272 -0.00285 1.91877 A26 1.55366 0.00034 0.00000 0.01923 0.01896 1.57262 A27 1.72265 -0.00056 0.00000 -0.00082 -0.00102 1.72162 A28 1.26086 0.00031 0.00000 0.02476 0.02468 1.28554 A29 2.12111 0.00003 0.00000 -0.05544 -0.05525 2.06586 A30 2.08238 0.00051 0.00000 0.00969 0.00973 2.09212 A31 2.08571 0.00006 0.00000 0.00969 0.00858 2.09429 A32 2.01110 -0.00036 0.00000 -0.00053 -0.00044 2.01066 A33 1.92050 -0.00058 0.00000 -0.00071 -0.00092 1.91958 A34 1.54971 0.00031 0.00000 0.02170 0.02154 1.57125 A35 1.73141 -0.00047 0.00000 -0.00723 -0.00737 1.72403 A36 2.09412 0.00017 0.00000 -0.03333 -0.03338 2.06074 A37 1.25060 0.00025 0.00000 0.03261 0.03262 1.28322 A38 2.08872 0.00009 0.00000 0.00574 0.00529 2.09401 A39 2.08649 0.00048 0.00000 0.00611 0.00623 2.09272 A40 2.01776 -0.00048 0.00000 -0.00530 -0.00513 2.01264 A41 1.25997 0.00035 0.00000 0.05193 0.05185 1.31182 A42 1.27299 0.00011 0.00000 0.04167 0.04164 1.31464 D1 -0.03042 0.00020 0.00000 0.01520 0.01522 -0.01520 D2 2.68188 0.00003 0.00000 0.02821 0.02834 2.71022 D3 -1.94458 0.00049 0.00000 0.02321 0.02335 -1.92123 D4 2.93787 0.00039 0.00000 0.01036 0.01030 2.94816 D5 -0.63302 0.00022 0.00000 0.02337 0.02342 -0.60960 D6 1.02371 0.00068 0.00000 0.01837 0.01842 1.04214 D7 -0.00896 0.00005 0.00000 0.00696 0.00695 -0.00201 D8 -2.97030 -0.00027 0.00000 0.00427 0.00438 -2.96592 D9 -1.06663 -0.00002 0.00000 -0.01688 -0.01645 -1.08308 D10 2.96188 0.00026 0.00000 0.00176 0.00165 2.96354 D11 0.00054 -0.00006 0.00000 -0.00093 -0.00091 -0.00037 D12 1.90422 0.00019 0.00000 -0.02207 -0.02175 1.88247 D13 1.04662 0.00015 0.00000 0.03303 0.03283 1.07946 D14 -1.91472 -0.00017 0.00000 0.03035 0.03027 -1.88445 D15 -0.01104 0.00008 0.00000 0.00920 0.00943 -0.00161 D16 3.07903 -0.00011 0.00000 0.00375 0.00377 3.08280 D17 -1.07120 -0.00028 0.00000 -0.00351 -0.00325 -1.07445 D18 -0.87936 0.00009 0.00000 -0.02259 -0.02246 -0.90182 D19 -2.99389 -0.00045 0.00000 -0.03803 -0.03810 -3.03199 D20 -3.03637 0.00016 0.00000 -0.01906 -0.01896 -3.05533 D21 1.13229 -0.00038 0.00000 -0.03449 -0.03460 1.09769 D22 -2.93593 -0.00053 0.00000 -0.01302 -0.01289 -2.94882 D23 0.64604 -0.00035 0.00000 -0.03418 -0.03415 0.61189 D24 -1.02541 -0.00069 0.00000 -0.01699 -0.01697 -1.04237 D25 0.02294 -0.00024 0.00000 -0.01004 -0.01002 0.01292 D26 -2.67828 -0.00005 0.00000 -0.03119 -0.03128 -2.70955 D27 1.93347 -0.00039 0.00000 -0.01400 -0.01410 1.91937 D28 1.09870 0.00009 0.00000 -0.02017 -0.02036 1.07834 D29 -3.05605 0.00006 0.00000 -0.02305 -0.02308 -3.07912 D30 0.90466 -0.00011 0.00000 0.00121 0.00137 0.90602 D31 3.01660 0.00046 0.00000 0.01918 0.01934 3.03594 D32 3.05894 -0.00019 0.00000 0.00049 0.00058 3.05952 D33 -1.11230 0.00038 0.00000 0.01846 0.01856 -1.09375 D34 -0.01584 0.00010 0.00000 0.01329 0.01320 -0.00264 D35 0.44436 0.00030 0.00000 0.00913 0.00894 0.45330 D36 -1.86742 0.00043 0.00000 0.05715 0.05701 -1.81041 D37 1.73689 0.00034 0.00000 0.04272 0.04253 1.77942 D38 -0.47269 -0.00010 0.00000 0.01449 0.01456 -0.45813 D39 -0.01249 0.00010 0.00000 0.01033 0.01030 -0.00219 D40 -2.32427 0.00024 0.00000 0.05835 0.05837 -2.26590 D41 1.28004 0.00014 0.00000 0.04392 0.04390 1.32393 D42 -1.77224 -0.00015 0.00000 -0.01349 -0.01334 -1.78558 D43 -1.31204 0.00004 0.00000 -0.01765 -0.01760 -1.32964 D44 2.65937 0.00018 0.00000 0.03038 0.03046 2.68983 D45 -0.01951 0.00008 0.00000 0.01594 0.01599 -0.00352 D46 1.86577 -0.00053 0.00000 -0.05526 -0.05524 1.81052 D47 2.32596 -0.00033 0.00000 -0.05942 -0.05950 2.26646 D48 0.01419 -0.00020 0.00000 -0.01140 -0.01144 0.00275 D49 -2.66469 -0.00030 0.00000 -0.02583 -0.02591 -2.69060 D50 0.62263 0.00065 0.00000 -0.00985 -0.00856 0.61407 D51 -1.53182 0.00145 0.00000 0.04077 0.04130 -1.49052 D52 2.08674 0.00085 0.00000 -0.00203 -0.00139 2.08535 D53 -0.62866 -0.00085 0.00000 0.01464 0.01395 -0.61471 D54 1.51408 -0.00131 0.00000 -0.02556 -0.02590 1.48818 D55 -2.07271 -0.00097 0.00000 -0.00889 -0.00930 -2.08201 Item Value Threshold Converged? Maximum Force 0.007731 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.101814 0.001800 NO RMS Displacement 0.021314 0.001200 NO Predicted change in Energy=-4.076520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844333 0.674197 0.188163 2 6 0 -1.121252 -0.495292 0.053981 3 1 0 -1.325754 1.644821 0.132770 4 1 0 -0.037233 -0.453471 -0.121295 5 1 0 -1.482399 -1.441685 0.484509 6 6 0 -3.242177 0.666493 0.182023 7 6 0 -3.951131 -0.511273 0.039112 8 1 0 -3.771109 1.631268 0.122393 9 1 0 -5.034147 -0.480913 -0.145028 10 1 0 -3.584345 -1.454268 0.472759 11 6 0 -3.217434 -1.129066 -1.848642 12 6 0 -1.834322 -1.124079 -1.841745 13 1 0 -3.762599 -2.080153 -1.751520 14 1 0 -3.767567 -0.323759 -2.356757 15 1 0 -1.285298 -0.313358 -2.342199 16 1 0 -1.282819 -2.070413 -1.735862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381505 0.000000 3 H 1.101863 2.151304 0.000000 4 H 2.152443 1.098894 2.475412 0.000000 5 H 2.166974 1.100655 3.110430 1.852585 0.000000 6 C 1.397879 2.421665 2.152261 3.408517 2.762740 7 C 2.422014 2.829964 3.398546 3.917611 2.675572 8 H 2.152388 3.398335 2.445414 4.283381 3.848683 9 H 3.408842 3.917979 4.283467 4.997046 3.732869 10 H 2.763874 2.676161 3.849827 3.733162 2.102016 11 C 3.047251 2.900970 3.898575 3.681553 2.924324 12 C 2.711904 2.120760 3.438627 2.576663 2.374065 13 H 3.876668 3.570481 4.833652 4.379735 3.256805 14 H 3.342359 3.583862 4.004435 4.350805 3.813731 15 H 2.773178 2.408670 3.156195 2.551414 3.049959 16 H 3.398537 2.389697 4.158917 2.602462 2.316285 6 7 8 9 10 6 C 0.000000 7 C 1.382090 0.000000 8 H 1.101869 2.151703 0.000000 9 H 2.152825 1.098978 2.475497 0.000000 10 H 2.167771 1.100827 3.110976 1.852298 0.000000 11 C 2.710764 2.117450 3.436710 2.573489 2.372610 12 C 3.046940 2.897246 3.898836 3.678504 2.920365 13 H 3.399043 2.388156 4.157676 2.599081 2.317525 14 H 2.775254 2.410196 3.157266 2.553560 3.052504 15 H 3.340835 3.580010 4.004377 4.348505 3.809367 16 H 3.874019 3.563894 4.831888 4.373754 3.248793 11 12 13 14 15 11 C 0.000000 12 C 1.383139 0.000000 13 H 1.100548 2.154176 0.000000 14 H 1.099703 2.154806 1.857756 0.000000 15 H 2.154560 1.099613 3.099595 2.482333 0.000000 16 H 2.154435 1.100416 2.479849 3.100046 1.858735 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 1.263025 -0.684892 -0.287652 2 6 0 0.401176 -1.411465 0.511012 3 1 0 1.856986 -1.201174 -1.058863 4 1 0 0.300533 -2.496009 0.365399 5 1 0 0.107910 -1.051174 1.508823 6 6 0 1.247112 0.712896 -0.286452 7 6 0 0.366861 1.418290 0.512140 8 1 0 1.829374 1.244083 -1.056469 9 1 0 0.242360 2.500697 0.368450 10 1 0 0.081422 1.050675 1.509739 11 6 0 -1.463181 0.676083 -0.251839 12 6 0 -1.448534 -0.706978 -0.250494 13 1 0 -2.012897 1.219154 0.531801 14 1 0 -1.324853 1.226415 -1.193830 15 1 0 -1.295966 -1.255749 -1.191091 16 1 0 -1.983620 -1.260519 0.535757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738141 3.8572100 2.4528462 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1747474019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111665872842 A.U. after 12 cycles Convg = 0.7355D-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 -0.001208009 0.000606242 0.000130874 2 6 0.000131738 -0.000505838 -0.000597188 3 1 -0.000034995 0.000025007 -0.000062153 4 1 0.000030681 -0.000044266 0.000039366 5 1 -0.000110936 -0.000124214 -0.000231163 6 6 0.000913761 0.000221815 -0.000057477 7 6 0.000035399 -0.000155804 -0.000473364 8 1 0.000045601 -0.000008553 -0.000041617 9 1 -0.000003983 0.000000195 0.000034876 10 1 0.000143992 -0.000007136 -0.000236523 11 6 -0.000456611 -0.000355918 0.000279171 12 6 0.000425169 -0.000104503 0.000496978 13 1 -0.000021689 0.000110575 0.000033521 14 1 -0.000007418 0.000158606 0.000441134 15 1 0.000075940 0.000050865 0.000300876 16 1 0.000041362 0.000132925 -0.000057311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208009 RMS 0.000322458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000877527 RMS 0.000128251 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 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07316 0.00329 0.00618 0.00719 0.01104 Eigenvalues --- 0.01212 0.01489 0.01607 0.01631 0.01951 Eigenvalues --- 0.02215 0.02561 0.02599 0.02870 0.03039 Eigenvalues --- 0.03489 0.03767 0.03991 0.04036 0.04799 Eigenvalues --- 0.06358 0.06471 0.06943 0.06998 0.07645 Eigenvalues --- 0.08369 0.09065 0.09944 0.23872 0.26690 Eigenvalues --- 0.27665 0.28685 0.30131 0.36131 0.36271 Eigenvalues --- 0.36487 0.36644 0.36722 0.37257 0.62348 Eigenvalues --- 0.66273 0.76307 Eigenvectors required to have negative eigenvalues: R7 R15 R3 D5 A12 1 -0.47668 -0.38370 -0.23596 -0.23139 0.19174 D23 D2 R8 D44 A36 1 0.18098 -0.17994 -0.16738 -0.16587 0.15362 RFO step: Lambda0=4.919380865D-06 Lambda=-2.47764822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297628 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 0.00060 0.00000 0.00052 0.00052 2.61118 R2 2.08222 0.00001 0.00000 0.00001 0.00001 2.08223 R3 2.64161 -0.00088 0.00000 -0.00086 -0.00086 2.64074 R4 5.24055 0.00004 0.00000 -0.01828 -0.01828 5.22226 R5 2.07661 0.00002 0.00000 0.00001 0.00001 2.07661 R6 2.07994 0.00010 0.00000 0.00021 0.00021 2.08014 R7 4.00765 -0.00031 0.00000 -0.00148 -0.00148 4.00617 R8 4.55173 -0.00024 0.00000 -0.01285 -0.01285 4.53887 R9 4.48633 -0.00023 0.00000 -0.00604 -0.00603 4.48030 R10 2.61177 0.00023 0.00000 -0.00089 -0.00090 2.61088 R11 2.08223 -0.00003 0.00000 -0.00005 -0.00005 2.08218 R12 5.24447 -0.00009 0.00000 -0.02036 -0.02036 5.22411 R13 2.07677 0.00000 0.00000 -0.00016 -0.00016 2.07660 R14 2.08026 0.00008 0.00000 -0.00026 -0.00027 2.08000 R15 4.00140 -0.00023 0.00000 0.00267 0.00268 4.00408 R16 4.55461 -0.00025 0.00000 -0.01312 -0.01313 4.54148 R17 4.48358 -0.00023 0.00000 -0.00456 -0.00455 4.47903 R18 2.61375 0.00023 0.00000 -0.00042 -0.00042 2.61333 R19 2.07973 -0.00008 0.00000 -0.00055 -0.00055 2.07918 R20 2.07814 0.00006 0.00000 0.00005 0.00006 2.07820 R21 2.07797 0.00005 0.00000 -0.00006 -0.00006 2.07791 R22 2.07948 -0.00010 0.00000 -0.00029 -0.00029 2.07920 A1 2.08804 0.00005 0.00000 -0.00004 -0.00004 2.08800 A2 2.11565 -0.00001 0.00000 -0.00028 -0.00029 2.11537 A3 2.06606 -0.00003 0.00000 0.00025 0.00025 2.06631 A4 1.74462 0.00000 0.00000 -0.00276 -0.00275 1.74187 A5 1.76768 0.00011 0.00000 0.00110 0.00109 1.76877 A6 2.09392 0.00001 0.00000 0.00051 0.00051 2.09444 A7 2.11549 -0.00001 0.00000 0.00086 0.00085 2.11634 A8 1.73334 0.00001 0.00000 -0.00081 -0.00081 1.73252 A9 2.00291 0.00001 0.00000 -0.00047 -0.00047 2.00244 A10 1.77255 -0.00002 0.00000 0.00111 0.00111 1.77366 A11 1.47629 -0.00003 0.00000 0.00199 0.00199 1.47828 A12 2.01720 0.00004 0.00000 -0.00065 -0.00065 2.01655 A13 2.11542 0.00000 0.00000 -0.00040 -0.00040 2.11502 A14 2.06625 -0.00004 0.00000 0.00020 0.00020 2.06645 A15 1.76735 0.00010 0.00000 0.00054 0.00053 1.76789 A16 2.08783 0.00004 0.00000 0.00025 0.00025 2.08809 A17 1.74369 -0.00001 0.00000 -0.00203 -0.00202 1.74167 A18 2.09358 -0.00003 0.00000 0.00084 0.00084 2.09442 A19 2.11570 -0.00001 0.00000 -0.00003 -0.00004 2.11566 A20 1.73460 0.00006 0.00000 -0.00148 -0.00147 1.73313 A21 2.00206 0.00004 0.00000 0.00077 0.00077 2.00283 A22 1.77231 -0.00003 0.00000 0.00114 0.00113 1.77344 A23 1.47701 -0.00003 0.00000 0.00188 0.00189 1.47890 A24 2.01845 0.00002 0.00000 -0.00153 -0.00154 2.01691 A25 1.91877 -0.00007 0.00000 0.00013 0.00012 1.91889 A26 1.57262 0.00002 0.00000 0.00126 0.00126 1.57388 A27 1.72162 -0.00010 0.00000 -0.00032 -0.00033 1.72130 A28 1.28554 0.00003 0.00000 0.00217 0.00217 1.28772 A29 2.06586 0.00002 0.00000 -0.00744 -0.00745 2.05841 A30 2.09212 0.00005 0.00000 0.00195 0.00194 2.09406 A31 2.09429 -0.00002 0.00000 -0.00077 -0.00080 2.09349 A32 2.01066 0.00001 0.00000 0.00201 0.00200 2.01266 A33 1.91958 -0.00007 0.00000 -0.00081 -0.00081 1.91877 A34 1.57125 -0.00001 0.00000 0.00285 0.00285 1.57410 A35 1.72403 -0.00009 0.00000 -0.00206 -0.00206 1.72197 A36 2.06074 0.00006 0.00000 -0.00504 -0.00505 2.05569 A37 1.28322 -0.00001 0.00000 0.00412 0.00412 1.28735 A38 2.09401 -0.00003 0.00000 0.00099 0.00098 2.09499 A39 2.09272 0.00008 0.00000 0.00139 0.00139 2.09411 A40 2.01264 -0.00003 0.00000 -0.00064 -0.00063 2.01200 A41 1.31182 0.00007 0.00000 0.00850 0.00851 1.32033 A42 1.31464 0.00005 0.00000 0.00693 0.00693 1.32157 D1 -0.01520 0.00005 0.00000 0.00324 0.00324 -0.01197 D2 2.71022 0.00006 0.00000 0.00564 0.00564 2.71586 D3 -1.92123 0.00007 0.00000 0.00224 0.00224 -1.91899 D4 2.94816 0.00005 0.00000 0.00275 0.00275 2.95091 D5 -0.60960 0.00006 0.00000 0.00515 0.00515 -0.60445 D6 1.04214 0.00006 0.00000 0.00175 0.00175 1.04389 D7 -0.00201 0.00001 0.00000 0.00128 0.00128 -0.00073 D8 -2.96592 0.00000 0.00000 0.00091 0.00091 -2.96501 D9 -1.08308 0.00003 0.00000 -0.00111 -0.00110 -1.08418 D10 2.96354 0.00002 0.00000 0.00077 0.00077 2.96430 D11 -0.00037 0.00000 0.00000 0.00040 0.00040 0.00003 D12 1.88247 0.00004 0.00000 -0.00162 -0.00161 1.88086 D13 1.07946 -0.00004 0.00000 0.00329 0.00328 1.08274 D14 -1.88445 -0.00006 0.00000 0.00292 0.00292 -1.88153 D15 -0.00161 -0.00003 0.00000 0.00090 0.00090 -0.00071 D16 3.08280 -0.00002 0.00000 0.00023 0.00023 3.08303 D17 -1.07445 -0.00002 0.00000 -0.00009 -0.00009 -1.07454 D18 -0.90182 0.00000 0.00000 -0.00275 -0.00276 -0.90458 D19 -3.03199 -0.00008 0.00000 -0.00531 -0.00531 -3.03730 D20 -3.05533 -0.00001 0.00000 -0.00339 -0.00339 -3.05871 D21 1.09769 -0.00008 0.00000 -0.00594 -0.00594 1.09175 D22 -2.94882 -0.00006 0.00000 -0.00204 -0.00204 -2.95086 D23 0.61189 -0.00007 0.00000 -0.00661 -0.00661 0.60528 D24 -1.04237 -0.00006 0.00000 -0.00133 -0.00133 -1.04371 D25 0.01292 -0.00005 0.00000 -0.00167 -0.00167 0.01125 D26 -2.70955 -0.00006 0.00000 -0.00625 -0.00625 -2.71580 D27 1.91937 -0.00005 0.00000 -0.00096 -0.00097 1.91840 D28 1.07834 0.00005 0.00000 -0.00131 -0.00131 1.07703 D29 -3.07912 0.00004 0.00000 -0.00162 -0.00162 -3.08074 D30 0.90602 0.00003 0.00000 -0.00026 -0.00026 0.90577 D31 3.03594 0.00008 0.00000 0.00243 0.00243 3.03837 D32 3.05952 0.00001 0.00000 0.00050 0.00050 3.06002 D33 -1.09375 0.00006 0.00000 0.00319 0.00319 -1.09056 D34 -0.00264 0.00004 0.00000 0.00204 0.00204 -0.00060 D35 0.45330 0.00008 0.00000 0.00213 0.00213 0.45543 D36 -1.81041 0.00009 0.00000 0.01002 0.01002 -1.80039 D37 1.77942 0.00002 0.00000 0.00577 0.00577 1.78519 D38 -0.45813 0.00001 0.00000 0.00176 0.00176 -0.45637 D39 -0.00219 0.00005 0.00000 0.00185 0.00185 -0.00033 D40 -2.26590 0.00006 0.00000 0.00974 0.00974 -2.25616 D41 1.32393 -0.00001 0.00000 0.00549 0.00549 1.32942 D42 -1.78558 0.00003 0.00000 -0.00060 -0.00059 -1.78617 D43 -1.32964 0.00007 0.00000 -0.00050 -0.00050 -1.33014 D44 2.68983 0.00008 0.00000 0.00739 0.00739 2.69722 D45 -0.00352 0.00001 0.00000 0.00314 0.00314 -0.00038 D46 1.81052 -0.00007 0.00000 -0.00903 -0.00902 1.80150 D47 2.26646 -0.00003 0.00000 -0.00893 -0.00893 2.25753 D48 0.00275 -0.00002 0.00000 -0.00104 -0.00104 0.00171 D49 -2.69060 -0.00008 0.00000 -0.00530 -0.00529 -2.69590 D50 0.61407 -0.00001 0.00000 -0.00304 -0.00302 0.61106 D51 -1.49052 0.00014 0.00000 0.00555 0.00554 -1.48498 D52 2.08535 0.00003 0.00000 -0.00254 -0.00254 2.08281 D53 -0.61471 -0.00009 0.00000 0.00217 0.00216 -0.61256 D54 1.48818 -0.00019 0.00000 -0.00493 -0.00493 1.48325 D55 -2.08201 -0.00009 0.00000 -0.00038 -0.00039 -2.08240 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.015791 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-9.957007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845061 0.674195 0.186027 2 6 0 -1.122618 -0.496258 0.054018 3 1 0 -1.325840 1.644355 0.128494 4 1 0 -0.038109 -0.456090 -0.118613 5 1 0 -1.486087 -1.443145 0.481775 6 6 0 -3.242450 0.667036 0.179663 7 6 0 -3.951133 -0.510758 0.040262 8 1 0 -3.771166 1.631728 0.117334 9 1 0 -5.034368 -0.481918 -0.142308 10 1 0 -3.581385 -1.453501 0.471577 11 6 0 -3.216780 -1.130835 -1.848079 12 6 0 -1.833893 -1.124474 -1.841696 13 1 0 -3.762672 -2.081283 -1.752076 14 1 0 -3.767218 -0.320825 -2.348401 15 1 0 -1.284997 -0.309372 -2.335058 16 1 0 -1.280140 -2.069805 -1.740255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 H 1.101867 2.151527 0.000000 4 H 2.153004 1.098897 2.476123 0.000000 5 H 2.167823 1.100764 3.111774 1.852399 0.000000 6 C 1.397422 2.421307 2.152014 3.408546 2.762054 7 C 2.420929 2.828586 3.397714 3.916629 2.672214 8 H 2.152084 3.398108 2.445383 4.283733 3.848278 9 H 3.408237 3.916700 4.283404 4.996382 3.728771 10 H 2.761059 2.671368 3.847323 3.727996 2.095348 11 C 3.045871 2.899341 3.896688 3.681071 2.919084 12 C 2.710534 2.119976 3.436012 2.576934 2.370872 13 H 3.876356 3.569898 4.832709 4.379706 3.252714 14 H 3.332878 3.577192 3.994655 4.347011 3.804347 15 H 2.763502 2.401869 3.144488 2.547328 3.043094 16 H 3.399887 2.391710 4.158040 2.603159 2.317873 6 7 8 9 10 6 C 0.000000 7 C 1.381616 0.000000 8 H 1.101842 2.151412 0.000000 9 H 2.152842 1.098891 2.476003 0.000000 10 H 2.167202 1.100686 3.111292 1.852563 0.000000 11 C 2.710117 2.118868 3.435396 2.575728 2.370201 12 C 3.046216 2.898468 3.897111 3.680196 2.917742 13 H 3.399339 2.390511 4.157068 2.601257 2.317673 14 H 2.764481 2.403249 3.145207 2.549209 3.044628 15 H 3.332989 3.576448 3.995389 4.346920 3.802581 16 H 3.876473 3.568623 4.832927 4.378247 3.250808 11 12 13 14 15 11 C 0.000000 12 C 1.382917 0.000000 13 H 1.100257 2.154926 0.000000 14 H 1.099737 2.154147 1.858719 0.000000 15 H 2.154933 1.099583 3.101356 2.482284 0.000000 16 H 2.154962 1.100264 2.482586 3.100698 1.858208 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 1.255416 -0.696587 -0.287368 2 6 0 0.386572 -1.413997 0.512471 3 1 0 1.843360 -1.219364 -1.058820 4 1 0 0.276487 -2.498025 0.369857 5 1 0 0.093178 -1.048393 1.508430 6 6 0 1.253277 0.700833 -0.286931 7 6 0 0.381574 1.414584 0.512791 8 1 0 1.839534 1.226017 -1.057996 9 1 0 0.267977 2.498349 0.370979 10 1 0 0.089722 1.046952 1.508370 11 6 0 -1.456591 0.689450 -0.252016 12 6 0 -1.454883 -0.693466 -0.251845 13 1 0 -2.002397 1.238681 0.529652 14 1 0 -1.302776 1.238534 -1.192372 15 1 0 -1.298260 -1.243746 -1.190858 16 1 0 -1.999017 -1.243902 0.530152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754159 3.8596336 2.4549497 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2031994351 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655460286 A.U. after 12 cycles Convg = 0.2126D-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 0.000090916 0.000111212 0.000100303 2 6 0.000029866 -0.000053345 -0.000035308 3 1 -0.000010244 0.000003530 -0.000013768 4 1 -0.000002470 0.000007065 0.000005466 5 1 -0.000037372 -0.000001473 -0.000092476 6 6 0.000083497 0.000286401 0.000013190 7 6 -0.000182449 -0.000187282 -0.000042512 8 1 0.000016296 0.000025683 -0.000002835 9 1 -0.000013308 -0.000012862 0.000012507 10 1 0.000011825 -0.000100614 -0.000066023 11 6 0.000049875 -0.000002399 -0.000084781 12 6 0.000057128 -0.000120953 0.000127126 13 1 -0.000014136 0.000051129 -0.000009003 14 1 -0.000063760 -0.000060243 0.000100926 15 1 -0.000014090 0.000008377 -0.000043855 16 1 -0.000001574 0.000045777 0.000031044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286401 RMS 0.000077886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288613 RMS 0.000036983 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08209 0.00323 0.00625 0.00722 0.01031 Eigenvalues --- 0.01212 0.01489 0.01595 0.01631 0.01913 Eigenvalues --- 0.01975 0.02545 0.02599 0.02861 0.02876 Eigenvalues --- 0.03424 0.03773 0.03917 0.04042 0.04799 Eigenvalues --- 0.06372 0.06477 0.06956 0.07029 0.07596 Eigenvalues --- 0.08377 0.09080 0.09947 0.23913 0.26719 Eigenvalues --- 0.27722 0.28789 0.30625 0.36131 0.36255 Eigenvalues --- 0.36494 0.36647 0.36723 0.37331 0.62373 Eigenvalues --- 0.66046 0.76307 Eigenvectors required to have negative eigenvalues: R7 R15 R3 D5 A12 1 -0.48099 -0.38471 -0.24559 -0.22705 0.18308 D2 D23 R8 D44 A36 1 -0.17808 0.17293 -0.16883 -0.15983 0.15812 RFO step: Lambda0=8.648443489D-10 Lambda=-2.09059609D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083703 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 0.00009 0.00000 -0.00021 -0.00021 2.61098 R2 2.08223 0.00000 0.00000 -0.00006 -0.00006 2.08217 R3 2.64074 0.00007 0.00000 0.00007 0.00007 2.64081 R4 5.22226 0.00002 0.00000 0.00227 0.00227 5.22454 R5 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07659 R6 2.08014 0.00002 0.00000 -0.00006 -0.00006 2.08008 R7 4.00617 -0.00001 0.00000 -0.00132 -0.00132 4.00486 R8 4.53887 -0.00002 0.00000 -0.00017 -0.00017 4.53871 R9 4.48030 -0.00007 0.00000 -0.00407 -0.00407 4.47623 R10 2.61088 0.00029 0.00000 0.00083 0.00083 2.61171 R11 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R12 5.22411 0.00006 0.00000 0.00033 0.00033 5.22444 R13 2.07660 0.00001 0.00000 0.00001 0.00001 2.07661 R14 2.08000 0.00005 0.00000 0.00026 0.00026 2.08026 R15 4.00408 0.00000 0.00000 0.00105 0.00105 4.00513 R16 4.54148 -0.00005 0.00000 -0.00275 -0.00275 4.53873 R17 4.47903 -0.00003 0.00000 -0.00343 -0.00343 4.47560 R18 2.61333 0.00004 0.00000 0.00003 0.00002 2.61336 R19 2.07918 -0.00004 0.00000 -0.00004 -0.00004 2.07914 R20 2.07820 -0.00001 0.00000 -0.00028 -0.00028 2.07792 R21 2.07791 0.00004 0.00000 0.00015 0.00014 2.07806 R22 2.07920 -0.00004 0.00000 -0.00011 -0.00011 2.07909 A1 2.08800 0.00003 0.00000 0.00020 0.00020 2.08821 A2 2.11537 -0.00003 0.00000 -0.00029 -0.00029 2.11507 A3 2.06631 0.00000 0.00000 0.00006 0.00006 2.06637 A4 1.74187 0.00001 0.00000 0.00098 0.00098 1.74285 A5 1.76877 -0.00002 0.00000 -0.00034 -0.00034 1.76842 A6 2.09444 -0.00002 0.00000 -0.00006 -0.00006 2.09438 A7 2.11634 0.00001 0.00000 -0.00024 -0.00024 2.11610 A8 1.73252 0.00002 0.00000 0.00126 0.00126 1.73379 A9 2.00244 0.00002 0.00000 0.00032 0.00032 2.00276 A10 1.77366 0.00000 0.00000 0.00013 0.00013 1.77379 A11 1.47828 0.00000 0.00000 0.00025 0.00025 1.47853 A12 2.01655 -0.00002 0.00000 -0.00144 -0.00144 2.01511 A13 2.11502 -0.00001 0.00000 0.00008 0.00008 2.11509 A14 2.06645 -0.00001 0.00000 -0.00005 -0.00005 2.06640 A15 1.76789 0.00001 0.00000 0.00062 0.00062 1.76851 A16 2.08809 0.00001 0.00000 0.00011 0.00011 2.08819 A17 1.74167 0.00003 0.00000 0.00126 0.00126 1.74293 A18 2.09442 0.00000 0.00000 -0.00003 -0.00003 2.09439 A19 2.11566 0.00002 0.00000 0.00077 0.00077 2.11643 A20 1.73313 -0.00003 0.00000 0.00055 0.00055 1.73368 A21 2.00283 -0.00001 0.00000 -0.00041 -0.00041 2.00242 A22 1.77344 0.00002 0.00000 0.00096 0.00096 1.77439 A23 1.47890 0.00001 0.00000 0.00039 0.00039 1.47929 A24 2.01691 -0.00003 0.00000 -0.00234 -0.00234 2.01458 A25 1.91889 0.00002 0.00000 -0.00053 -0.00053 1.91836 A26 1.57388 -0.00002 0.00000 0.00030 0.00029 1.57417 A27 1.72130 0.00001 0.00000 -0.00034 -0.00034 1.72096 A28 1.28772 -0.00003 0.00000 -0.00021 -0.00021 1.28751 A29 2.05841 -0.00001 0.00000 -0.00170 -0.00170 2.05672 A30 2.09406 0.00002 0.00000 0.00020 0.00020 2.09426 A31 2.09349 0.00002 0.00000 0.00183 0.00183 2.09532 A32 2.01266 -0.00003 0.00000 -0.00122 -0.00122 2.01145 A33 1.91877 0.00002 0.00000 0.00052 0.00052 1.91929 A34 1.57410 0.00000 0.00000 -0.00014 -0.00014 1.57395 A35 1.72197 0.00001 0.00000 0.00025 0.00025 1.72222 A36 2.05569 0.00000 0.00000 0.00099 0.00099 2.05668 A37 1.28735 0.00000 0.00000 -0.00028 -0.00028 1.28706 A38 2.09499 -0.00001 0.00000 -0.00069 -0.00069 2.09430 A39 2.09411 0.00000 0.00000 0.00015 0.00015 2.09426 A40 2.01200 0.00001 0.00000 0.00018 0.00018 2.01218 A41 1.32033 0.00004 0.00000 0.00111 0.00111 1.32145 A42 1.32157 0.00003 0.00000 -0.00041 -0.00041 1.32116 D1 -0.01197 0.00001 0.00000 0.00029 0.00029 -0.01167 D2 2.71586 0.00004 0.00000 0.00041 0.00041 2.71628 D3 -1.91899 0.00001 0.00000 -0.00069 -0.00069 -1.91968 D4 2.95091 -0.00001 0.00000 0.00013 0.00013 2.95104 D5 -0.60445 0.00002 0.00000 0.00025 0.00025 -0.60419 D6 1.04389 -0.00001 0.00000 -0.00085 -0.00085 1.04304 D7 -0.00073 0.00000 0.00000 0.00052 0.00052 -0.00022 D8 -2.96501 0.00001 0.00000 -0.00036 -0.00036 -2.96536 D9 -1.08418 0.00004 0.00000 0.00153 0.00153 -1.08265 D10 2.96430 -0.00001 0.00000 0.00037 0.00037 2.96468 D11 0.00003 -0.00001 0.00000 -0.00050 -0.00050 -0.00047 D12 1.88086 0.00003 0.00000 0.00138 0.00138 1.88224 D13 1.08274 -0.00002 0.00000 -0.00062 -0.00061 1.08212 D14 -1.88153 -0.00001 0.00000 -0.00149 -0.00149 -1.88302 D15 -0.00071 0.00002 0.00000 0.00040 0.00040 -0.00031 D16 3.08303 -0.00002 0.00000 -0.00088 -0.00088 3.08215 D17 -1.07454 -0.00001 0.00000 -0.00059 -0.00059 -1.07512 D18 -0.90458 -0.00003 0.00000 0.00038 0.00038 -0.90420 D19 -3.03730 -0.00003 0.00000 0.00016 0.00016 -3.03714 D20 -3.05871 -0.00001 0.00000 -0.00004 -0.00004 -3.05876 D21 1.09175 -0.00002 0.00000 -0.00026 -0.00026 1.09149 D22 -2.95086 0.00001 0.00000 -0.00105 -0.00105 -2.95191 D23 0.60528 -0.00003 0.00000 -0.00189 -0.00189 0.60338 D24 -1.04371 0.00001 0.00000 0.00046 0.00046 -1.04324 D25 0.01125 0.00000 0.00000 -0.00019 -0.00019 0.01106 D26 -2.71580 -0.00004 0.00000 -0.00103 -0.00103 -2.71683 D27 1.91840 0.00001 0.00000 0.00133 0.00133 1.91973 D28 1.07703 -0.00003 0.00000 -0.00177 -0.00177 1.07525 D29 -3.08074 -0.00002 0.00000 -0.00119 -0.00119 -3.08193 D30 0.90577 0.00000 0.00000 -0.00043 -0.00043 0.90534 D31 3.03837 0.00001 0.00000 -0.00021 -0.00021 3.03816 D32 3.06002 0.00000 0.00000 0.00005 0.00006 3.06008 D33 -1.09056 0.00002 0.00000 0.00028 0.00028 -1.09028 D34 -0.00060 -0.00002 0.00000 -0.00020 -0.00020 -0.00080 D35 0.45543 -0.00001 0.00000 0.00023 0.00023 0.45566 D36 -1.80039 -0.00001 0.00000 -0.00084 -0.00085 -1.80124 D37 1.78519 -0.00001 0.00000 0.00005 0.00005 1.78524 D38 -0.45637 -0.00004 0.00000 -0.00074 -0.00074 -0.45710 D39 -0.00033 -0.00003 0.00000 -0.00031 -0.00031 -0.00064 D40 -2.25616 -0.00003 0.00000 -0.00139 -0.00138 -2.25754 D41 1.32942 -0.00003 0.00000 -0.00049 -0.00049 1.32893 D42 -1.78617 -0.00001 0.00000 -0.00031 -0.00031 -1.78648 D43 -1.33014 0.00000 0.00000 0.00012 0.00012 -1.33003 D44 2.69722 0.00000 0.00000 -0.00096 -0.00096 2.69626 D45 -0.00038 0.00000 0.00000 -0.00007 -0.00007 -0.00045 D46 1.80150 -0.00003 0.00000 -0.00207 -0.00207 1.79943 D47 2.25753 -0.00002 0.00000 -0.00165 -0.00165 2.25589 D48 0.00171 -0.00002 0.00000 -0.00272 -0.00272 -0.00101 D49 -2.69590 -0.00002 0.00000 -0.00183 -0.00183 -2.69773 D50 0.61106 0.00007 0.00000 0.00115 0.00115 0.61221 D51 -1.48498 0.00005 0.00000 0.00158 0.00158 -1.48339 D52 2.08281 0.00001 0.00000 -0.00040 -0.00040 2.08241 D53 -0.61256 0.00001 0.00000 0.00042 0.00042 -0.61214 D54 1.48325 0.00001 0.00000 0.00110 0.00110 1.48435 D55 -2.08240 0.00001 0.00000 0.00026 0.00026 -2.08214 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004417 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-1.044670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844778 0.674747 0.186431 2 6 0 -1.122772 -0.495748 0.053547 3 1 0 -1.325453 1.644860 0.129649 4 1 0 -0.038225 -0.455740 -0.118793 5 1 0 -1.486936 -1.442762 0.480351 6 6 0 -3.242201 0.667658 0.179846 7 6 0 -3.951236 -0.510380 0.039926 8 1 0 -3.770818 1.632473 0.118580 9 1 0 -5.034612 -0.481333 -0.141806 10 1 0 -3.581430 -1.454177 0.469239 11 6 0 -3.216442 -1.131548 -1.848507 12 6 0 -1.833546 -1.125007 -1.841229 13 1 0 -3.762453 -2.081904 -1.752530 14 1 0 -3.768335 -0.321887 -2.347464 15 1 0 -1.285050 -0.310110 -2.335544 16 1 0 -1.279629 -2.070090 -1.739036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381669 0.000000 3 H 1.101836 2.151529 0.000000 4 H 2.152857 1.098883 2.476127 0.000000 5 H 2.167552 1.100732 3.111668 1.852551 0.000000 6 C 1.397457 2.421042 2.152061 3.408324 2.761364 7 C 2.421396 2.828535 3.398213 3.916610 2.671345 8 H 2.152086 3.397897 2.445421 4.283600 3.847605 9 H 3.408710 3.916741 4.283952 4.996505 3.727926 10 H 2.761930 2.671401 3.848218 3.727862 2.094555 11 C 3.047152 2.899225 3.898382 3.680990 2.917469 12 C 2.711207 2.119279 3.437249 2.576408 2.368721 13 H 3.877650 3.570115 4.834288 4.379884 3.251498 14 H 3.333763 3.576882 3.996480 4.347254 3.802326 15 H 2.764705 2.401781 3.146541 2.547502 3.041861 16 H 3.400139 2.390922 4.158719 2.602383 2.315641 6 7 8 9 10 6 C 0.000000 7 C 1.382057 0.000000 8 H 1.101843 2.151873 0.000000 9 H 2.153225 1.098896 2.476521 0.000000 10 H 2.168181 1.100826 3.112272 1.852441 0.000000 11 C 2.711461 2.119423 3.437525 2.577082 2.368386 12 C 3.046752 2.898468 3.898406 3.680921 2.915769 13 H 3.400710 2.391281 4.159053 2.602815 2.315830 14 H 2.764654 2.401794 3.146570 2.548295 3.041518 15 H 3.333715 3.576523 3.996924 4.347530 3.801191 16 H 3.876734 3.568597 4.833812 4.378948 3.248709 11 12 13 14 15 11 C 0.000000 12 C 1.382930 0.000000 13 H 1.100235 2.155041 0.000000 14 H 1.099589 2.155153 1.857860 0.000000 15 H 2.154585 1.099660 3.101078 2.483342 0.000000 16 H 2.155014 1.100205 2.482889 3.101622 1.858327 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 1.256563 -0.696118 -0.286730 2 6 0 0.386995 -1.413493 0.512165 3 1 0 1.845728 -1.218742 -1.057309 4 1 0 0.277683 -2.497629 0.369885 5 1 0 0.092083 -1.047276 1.507415 6 6 0 1.253554 0.701336 -0.286596 7 6 0 0.380498 1.415034 0.512460 8 1 0 1.840817 1.226675 -1.056790 9 1 0 0.267163 2.498865 0.370900 10 1 0 0.086116 1.047271 1.507401 11 6 0 -1.457662 0.688420 -0.252493 12 6 0 -1.454418 -0.694506 -0.251769 13 1 0 -2.004131 1.237537 0.528762 14 1 0 -1.302837 1.238970 -1.191653 15 1 0 -1.297861 -1.244367 -1.191128 16 1 0 -1.997938 -1.245344 0.530288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763477 3.8582479 2.4540603 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1989259441 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654899848 A.U. after 11 cycles Convg = 0.6441D-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 -0.000080563 0.000149825 0.000018962 2 6 0.000115000 -0.000141403 -0.000000455 3 1 -0.000003095 0.000016297 -0.000008755 4 1 0.000011515 -0.000012046 0.000007673 5 1 0.000001872 -0.000033689 0.000001913 6 6 -0.000199105 -0.000218328 0.000022367 7 6 0.000123237 0.000172464 0.000051775 8 1 -0.000001376 -0.000014885 -0.000013591 9 1 0.000020261 0.000013679 -0.000018631 10 1 0.000001536 0.000063475 0.000006838 11 6 0.000022368 -0.000052717 0.000048515 12 6 -0.000091808 0.000041203 -0.000102639 13 1 0.000015942 -0.000004460 0.000028881 14 1 0.000052339 0.000036801 -0.000044276 15 1 0.000012357 -0.000016669 0.000007451 16 1 -0.000000481 0.000000454 -0.000006028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218328 RMS 0.000070590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209453 RMS 0.000030556 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 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08436 0.00322 0.00613 0.00720 0.00840 Eigenvalues --- 0.01203 0.01522 0.01580 0.01631 0.01795 Eigenvalues --- 0.02000 0.02574 0.02626 0.02846 0.02968 Eigenvalues --- 0.03413 0.03784 0.03946 0.04536 0.04806 Eigenvalues --- 0.06412 0.06483 0.06980 0.07049 0.07597 Eigenvalues --- 0.08383 0.09082 0.09954 0.23997 0.26731 Eigenvalues --- 0.27730 0.28813 0.30806 0.36133 0.36258 Eigenvalues --- 0.36496 0.36648 0.36724 0.37366 0.62945 Eigenvalues --- 0.66074 0.76383 Eigenvectors required to have negative eigenvalues: R7 R15 R3 D5 A12 1 -0.47762 -0.38642 -0.24693 -0.22778 0.18856 D2 D23 R8 D44 A36 1 -0.17953 0.17749 -0.16749 -0.15827 0.15619 RFO step: Lambda0=1.268617205D-08 Lambda=-5.82264795D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035569 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 0.00015 0.00000 0.00041 0.00041 2.61139 R2 2.08217 0.00001 0.00000 0.00003 0.00003 2.08219 R3 2.64081 0.00003 0.00000 0.00004 0.00004 2.64085 R4 5.22454 0.00004 0.00000 0.00126 0.00126 5.22580 R5 2.07659 0.00001 0.00000 0.00001 0.00001 2.07660 R6 2.08008 0.00000 0.00000 0.00009 0.00009 2.08018 R7 4.00486 0.00000 0.00000 -0.00003 -0.00003 4.00483 R8 4.53871 0.00001 0.00000 0.00012 0.00012 4.53883 R9 4.47623 0.00001 0.00000 -0.00062 -0.00062 4.47561 R10 2.61171 -0.00021 0.00000 -0.00047 -0.00047 2.61124 R11 2.08218 -0.00001 0.00000 -0.00002 -0.00002 2.08216 R12 5.22444 -0.00005 0.00000 0.00054 0.00054 5.22498 R13 2.07661 -0.00002 0.00000 -0.00003 -0.00003 2.07658 R14 2.08026 -0.00002 0.00000 -0.00016 -0.00016 2.08010 R15 4.00513 0.00002 0.00000 -0.00036 -0.00036 4.00476 R16 4.53873 0.00002 0.00000 0.00058 0.00058 4.53931 R17 4.47560 0.00000 0.00000 -0.00033 -0.00033 4.47527 R18 2.61336 -0.00007 0.00000 -0.00006 -0.00006 2.61330 R19 2.07914 0.00000 0.00000 -0.00005 -0.00005 2.07909 R20 2.07792 0.00001 0.00000 0.00009 0.00009 2.07801 R21 2.07806 -0.00001 0.00000 -0.00009 -0.00009 2.07797 R22 2.07909 0.00000 0.00000 0.00005 0.00005 2.07913 A1 2.08821 0.00001 0.00000 -0.00008 -0.00008 2.08813 A2 2.11507 -0.00001 0.00000 0.00017 0.00017 2.11524 A3 2.06637 0.00000 0.00000 -0.00010 -0.00010 2.06628 A4 1.74285 0.00001 0.00000 0.00026 0.00026 1.74311 A5 1.76842 0.00000 0.00000 0.00012 0.00012 1.76854 A6 2.09438 0.00002 0.00000 -0.00001 -0.00001 2.09436 A7 2.11610 -0.00002 0.00000 0.00019 0.00019 2.11630 A8 1.73379 -0.00003 0.00000 0.00019 0.00019 1.73397 A9 2.00276 0.00000 0.00000 -0.00023 -0.00023 2.00253 A10 1.77379 0.00001 0.00000 0.00026 0.00026 1.77405 A11 1.47853 0.00001 0.00000 0.00012 0.00012 1.47865 A12 2.01511 0.00000 0.00000 -0.00045 -0.00045 2.01466 A13 2.11509 0.00000 0.00000 -0.00013 -0.00013 2.11496 A14 2.06640 0.00000 0.00000 -0.00001 -0.00001 2.06639 A15 1.76851 -0.00002 0.00000 -0.00038 -0.00038 1.76812 A16 2.08819 0.00000 0.00000 0.00010 0.00010 2.08829 A17 1.74293 -0.00001 0.00000 0.00009 0.00009 1.74302 A18 2.09439 -0.00002 0.00000 0.00007 0.00007 2.09445 A19 2.11643 0.00001 0.00000 -0.00040 -0.00041 2.11603 A20 1.73368 0.00003 0.00000 0.00032 0.00032 1.73400 A21 2.00242 0.00001 0.00000 0.00032 0.00032 2.00274 A22 1.77439 -0.00002 0.00000 -0.00034 -0.00034 1.77406 A23 1.47929 -0.00001 0.00000 -0.00010 -0.00010 1.47919 A24 2.01458 -0.00001 0.00000 0.00008 0.00008 2.01465 A25 1.91836 0.00001 0.00000 0.00044 0.00044 1.91880 A26 1.57417 0.00002 0.00000 -0.00036 -0.00036 1.57381 A27 1.72096 0.00000 0.00000 0.00039 0.00039 1.72135 A28 1.28751 0.00002 0.00000 -0.00032 -0.00032 1.28719 A29 2.05672 -0.00001 0.00000 0.00056 0.00056 2.05727 A30 2.09426 -0.00002 0.00000 0.00008 0.00008 2.09434 A31 2.09532 -0.00001 0.00000 -0.00103 -0.00103 2.09429 A32 2.01145 0.00002 0.00000 0.00078 0.00078 2.01222 A33 1.91929 0.00000 0.00000 -0.00036 -0.00036 1.91893 A34 1.57395 -0.00002 0.00000 0.00005 0.00005 1.57401 A35 1.72222 0.00000 0.00000 -0.00030 -0.00030 1.72193 A36 2.05668 0.00001 0.00000 0.00012 0.00012 2.05680 A37 1.28706 -0.00002 0.00000 -0.00012 -0.00012 1.28695 A38 2.09430 -0.00001 0.00000 0.00053 0.00053 2.09482 A39 2.09426 0.00001 0.00000 -0.00006 -0.00006 2.09419 A40 2.01218 0.00000 0.00000 -0.00041 -0.00041 2.01178 A41 1.32145 0.00000 0.00000 -0.00023 -0.00023 1.32121 A42 1.32116 0.00000 0.00000 -0.00026 -0.00026 1.32090 D1 -0.01167 0.00000 0.00000 0.00023 0.00023 -0.01144 D2 2.71628 0.00001 0.00000 0.00004 0.00004 2.71631 D3 -1.91968 0.00000 0.00000 -0.00021 -0.00021 -1.91989 D4 2.95104 0.00000 0.00000 0.00019 0.00019 2.95124 D5 -0.60419 0.00001 0.00000 0.00000 0.00000 -0.60420 D6 1.04304 -0.00001 0.00000 -0.00025 -0.00025 1.04279 D7 -0.00022 0.00000 0.00000 0.00020 0.00020 -0.00002 D8 -2.96536 0.00001 0.00000 0.00050 0.00050 -2.96486 D9 -1.08265 -0.00001 0.00000 0.00036 0.00036 -1.08230 D10 2.96468 0.00000 0.00000 0.00016 0.00016 2.96484 D11 -0.00047 0.00001 0.00000 0.00046 0.00046 -0.00001 D12 1.88224 -0.00002 0.00000 0.00032 0.00032 1.88256 D13 1.08212 -0.00001 0.00000 -0.00018 -0.00018 1.08194 D14 -1.88302 0.00000 0.00000 0.00011 0.00011 -1.88291 D15 -0.00031 -0.00003 0.00000 -0.00003 -0.00003 -0.00034 D16 3.08215 0.00001 0.00000 0.00011 0.00011 3.08226 D17 -1.07512 0.00002 0.00000 0.00013 0.00013 -1.07499 D18 -0.90420 0.00002 0.00000 0.00002 0.00002 -0.90418 D19 -3.03714 0.00002 0.00000 0.00015 0.00015 -3.03699 D20 -3.05876 0.00000 0.00000 -0.00012 -0.00012 -3.05888 D21 1.09149 0.00000 0.00000 0.00001 0.00001 1.09150 D22 -2.95191 0.00001 0.00000 0.00044 0.00044 -2.95147 D23 0.60338 0.00002 0.00000 0.00043 0.00043 0.60381 D24 -1.04324 0.00001 0.00000 0.00027 0.00027 -1.04297 D25 0.01106 0.00000 0.00000 0.00013 0.00013 0.01119 D26 -2.71683 0.00001 0.00000 0.00012 0.00012 -2.71671 D27 1.91973 -0.00001 0.00000 -0.00004 -0.00004 1.91969 D28 1.07525 0.00003 0.00000 0.00065 0.00065 1.07590 D29 -3.08193 0.00002 0.00000 0.00054 0.00054 -3.08139 D30 0.90534 0.00002 0.00000 -0.00036 -0.00036 0.90498 D31 3.03816 0.00001 0.00000 -0.00033 -0.00033 3.03783 D32 3.06008 0.00001 0.00000 -0.00029 -0.00029 3.05979 D33 -1.09028 -0.00001 0.00000 -0.00026 -0.00026 -1.09054 D34 -0.00080 0.00003 0.00000 0.00043 0.00043 -0.00037 D35 0.45566 0.00003 0.00000 0.00052 0.00052 0.45619 D36 -1.80124 0.00002 0.00000 0.00027 0.00027 -1.80096 D37 1.78524 0.00001 0.00000 0.00022 0.00022 1.78546 D38 -0.45710 0.00004 0.00000 0.00040 0.00040 -0.45670 D39 -0.00064 0.00004 0.00000 0.00050 0.00050 -0.00014 D40 -2.25754 0.00003 0.00000 0.00025 0.00025 -2.25729 D41 1.32893 0.00002 0.00000 0.00020 0.00020 1.32913 D42 -1.78648 0.00002 0.00000 0.00055 0.00055 -1.78593 D43 -1.33003 0.00002 0.00000 0.00065 0.00065 -1.32938 D44 2.69626 0.00001 0.00000 0.00040 0.00040 2.69666 D45 -0.00045 0.00000 0.00000 0.00035 0.00035 -0.00011 D46 1.79943 0.00003 0.00000 0.00080 0.00080 1.80022 D47 2.25589 0.00003 0.00000 0.00089 0.00089 2.25678 D48 -0.00101 0.00002 0.00000 0.00064 0.00064 -0.00037 D49 -2.69773 0.00001 0.00000 0.00059 0.00059 -2.69714 D50 0.61221 -0.00006 0.00000 -0.00063 -0.00063 0.61158 D51 -1.48339 -0.00005 0.00000 -0.00078 -0.00078 -1.48417 D52 2.08241 -0.00003 0.00000 -0.00040 -0.00040 2.08201 D53 -0.61214 -0.00003 0.00000 -0.00047 -0.00047 -0.61260 D54 1.48435 -0.00002 0.00000 -0.00030 -0.00030 1.48405 D55 -2.08214 -0.00001 0.00000 -0.00018 -0.00018 -2.08232 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001861 0.001800 NO RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-2.847981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845044 0.674700 0.186645 2 6 0 -1.122795 -0.495848 0.053301 3 1 0 -1.325745 1.644863 0.130207 4 1 0 -0.038214 -0.455644 -0.118814 5 1 0 -1.486709 -1.443211 0.479669 6 6 0 -3.242490 0.667703 0.180047 7 6 0 -3.951313 -0.510146 0.039910 8 1 0 -3.771024 1.632546 0.118674 9 1 0 -5.034601 -0.481204 -0.142257 10 1 0 -3.581318 -1.453636 0.469520 11 6 0 -3.216463 -1.131686 -1.848163 12 6 0 -1.833598 -1.125027 -1.841474 13 1 0 -3.762417 -2.081977 -1.751545 14 1 0 -3.767680 -0.321890 -2.347752 15 1 0 -1.284903 -0.310386 -2.335882 16 1 0 -1.279605 -2.070110 -1.739424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381886 0.000000 3 H 1.101850 2.151685 0.000000 4 H 2.153049 1.098888 2.476263 0.000000 5 H 2.167906 1.100782 3.111950 1.852460 0.000000 6 C 1.397478 2.421368 2.152030 3.408608 2.761974 7 C 2.421107 2.828586 3.397914 3.916696 2.671754 8 H 2.152089 3.398155 2.445337 4.283785 3.848207 9 H 3.408454 3.916719 4.283691 4.996507 3.728242 10 H 2.761247 2.671130 3.847524 3.727696 2.094660 11 C 3.047009 2.898845 3.898459 3.680889 2.916830 12 C 2.711534 2.119264 3.437693 2.576633 2.368392 13 H 3.877134 3.569437 4.834015 4.379550 3.250414 14 H 3.333599 3.576413 3.996428 4.346834 3.801908 15 H 2.765374 2.401847 3.147421 2.547689 3.041603 16 H 3.400507 2.390973 4.159168 2.602677 2.315226 6 7 8 9 10 6 C 0.000000 7 C 1.381809 0.000000 8 H 1.101834 2.151706 0.000000 9 H 2.153028 1.098879 2.476419 0.000000 10 H 2.167644 1.100743 3.111849 1.852546 0.000000 11 C 2.711478 2.119230 3.437581 2.576600 2.368212 12 C 3.047196 2.898689 3.898719 3.680796 2.916026 13 H 3.400310 2.390742 4.158783 2.602063 2.315327 14 H 2.764938 2.402101 3.146917 2.548466 3.041809 15 H 3.334471 3.576874 3.997577 4.347574 3.801424 16 H 3.877229 3.568969 4.834187 4.378991 3.249209 11 12 13 14 15 11 C 0.000000 12 C 1.382896 0.000000 13 H 1.100206 2.155036 0.000000 14 H 1.099636 2.154534 1.858332 0.000000 15 H 2.154838 1.099612 3.101300 2.482832 0.000000 16 H 2.154967 1.100229 2.482871 3.101105 1.858069 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 -1.254925 0.699093 -0.286552 2 6 0 -0.383147 1.414525 0.512054 3 1 0 -1.843082 1.223169 -1.056933 4 1 0 -0.271403 2.498416 0.369758 5 1 0 -0.088575 1.047821 1.507280 6 6 0 -1.255489 -0.698385 -0.286480 7 6 0 -0.384174 -1.414061 0.512277 8 1 0 -1.844031 -1.222167 -1.056745 9 1 0 -0.273177 -2.498091 0.370521 10 1 0 -0.089265 -1.046840 1.507170 11 6 0 1.455765 -0.692037 -0.252211 12 6 0 1.456376 0.690860 -0.251977 13 1 0 2.000340 -1.242460 0.529406 14 1 0 1.299924 -1.241530 -1.191877 15 1 0 1.301421 1.241301 -1.191205 16 1 0 2.001411 1.240410 0.529967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766171 3.8581332 2.4539227 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991287567 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654706657 A.U. after 16 cycles Convg = 0.7712D-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 0.000051234 -0.000014732 0.000003465 2 6 -0.000035603 0.000017685 0.000022932 3 1 0.000001601 -0.000001897 -0.000007777 4 1 -0.000001772 0.000005030 -0.000003496 5 1 -0.000006608 0.000019096 0.000009950 6 6 0.000030127 0.000011969 0.000003998 7 6 -0.000031083 -0.000031183 0.000009333 8 1 -0.000000473 0.000002722 -0.000004369 9 1 -0.000000803 -0.000002003 -0.000004200 10 1 -0.000010416 -0.000020496 0.000027424 11 6 0.000024589 0.000044986 -0.000027197 12 6 0.000022884 -0.000039331 -0.000007653 13 1 -0.000001317 0.000001008 -0.000007625 14 1 -0.000023677 -0.000012617 -0.000005572 15 1 -0.000015198 0.000021903 -0.000014984 16 1 -0.000003485 -0.000002138 0.000005771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051234 RMS 0.000018980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035821 RMS 0.000008265 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 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08506 0.00179 0.00507 0.00720 0.01023 Eigenvalues --- 0.01251 0.01490 0.01615 0.01632 0.01868 Eigenvalues --- 0.02058 0.02488 0.02593 0.02850 0.02905 Eigenvalues --- 0.03382 0.03800 0.03955 0.04794 0.05292 Eigenvalues --- 0.06474 0.06547 0.07043 0.07100 0.07596 Eigenvalues --- 0.08395 0.09086 0.10051 0.24087 0.26733 Eigenvalues --- 0.27731 0.28822 0.30880 0.36136 0.36258 Eigenvalues --- 0.36497 0.36651 0.36726 0.37381 0.63374 Eigenvalues --- 0.66079 0.76410 Eigenvectors required to have negative eigenvalues: R7 R15 R3 D5 A12 1 0.47777 0.38609 0.24746 0.22750 -0.19193 D2 D23 R8 D44 A36 1 0.17995 -0.17739 0.16954 0.15836 -0.15523 RFO step: Lambda0=7.239743319D-10 Lambda=-1.22797209D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026639 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00004 0.00000 -0.00012 -0.00012 2.61127 R2 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R3 2.64085 0.00001 0.00000 0.00000 0.00000 2.64085 R4 5.22580 -0.00001 0.00000 -0.00003 -0.00003 5.22577 R5 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R6 2.08018 0.00000 0.00000 -0.00006 -0.00006 2.08012 R7 4.00483 0.00001 0.00000 0.00017 0.00017 4.00499 R8 4.53883 0.00001 0.00000 0.00074 0.00074 4.53957 R9 4.47561 0.00001 0.00000 0.00047 0.00047 4.47609 R10 2.61124 0.00004 0.00000 0.00013 0.00013 2.61137 R11 2.08216 0.00000 0.00000 0.00001 0.00001 2.08218 R12 5.22498 0.00001 0.00000 0.00085 0.00085 5.22583 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R14 2.08010 0.00001 0.00000 0.00007 0.00007 2.08017 R15 4.00476 0.00000 0.00000 -0.00019 -0.00019 4.00458 R16 4.53931 0.00000 0.00000 0.00037 0.00037 4.53968 R17 4.47527 0.00002 0.00000 0.00094 0.00094 4.47621 R18 2.61330 0.00000 0.00000 0.00004 0.00004 2.61333 R19 2.07909 0.00000 0.00000 0.00003 0.00003 2.07912 R20 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07800 R21 2.07797 0.00001 0.00000 0.00005 0.00005 2.07801 R22 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07912 A1 2.08813 0.00001 0.00000 0.00010 0.00010 2.08822 A2 2.11524 -0.00001 0.00000 -0.00020 -0.00020 2.11505 A3 2.06628 0.00001 0.00000 0.00007 0.00007 2.06634 A4 1.74311 0.00000 0.00000 -0.00011 -0.00011 1.74300 A5 1.76854 -0.00001 0.00000 -0.00037 -0.00037 1.76818 A6 2.09436 -0.00001 0.00000 0.00001 0.00001 2.09438 A7 2.11630 0.00000 0.00000 -0.00014 -0.00014 2.11616 A8 1.73397 0.00001 0.00000 -0.00006 -0.00006 1.73392 A9 2.00253 0.00001 0.00000 0.00010 0.00010 2.00263 A10 1.77405 -0.00001 0.00000 -0.00008 -0.00008 1.77398 A11 1.47865 0.00000 0.00000 0.00017 0.00017 1.47882 A12 2.01466 0.00000 0.00000 0.00019 0.00019 2.01485 A13 2.11496 0.00001 0.00000 0.00011 0.00011 2.11507 A14 2.06639 0.00000 0.00000 -0.00003 -0.00003 2.06636 A15 1.76812 0.00001 0.00000 0.00033 0.00033 1.76845 A16 2.08829 -0.00001 0.00000 -0.00013 -0.00013 2.08816 A17 1.74302 -0.00001 0.00000 -0.00042 -0.00042 1.74260 A18 2.09445 0.00001 0.00000 -0.00009 -0.00009 2.09436 A19 2.11603 0.00000 0.00000 0.00008 0.00008 2.11610 A20 1.73400 -0.00001 0.00000 -0.00006 -0.00006 1.73393 A21 2.00274 0.00000 0.00000 -0.00005 -0.00005 2.00269 A22 1.77406 0.00000 0.00000 -0.00031 -0.00031 1.77374 A23 1.47919 0.00000 0.00000 -0.00055 -0.00055 1.47864 A24 2.01465 0.00001 0.00000 0.00045 0.00045 2.01510 A25 1.91880 0.00000 0.00000 -0.00004 -0.00004 1.91876 A26 1.57381 -0.00001 0.00000 -0.00005 -0.00005 1.57376 A27 1.72135 0.00000 0.00000 0.00016 0.00016 1.72150 A28 1.28719 -0.00001 0.00000 -0.00021 -0.00021 1.28699 A29 2.05727 0.00000 0.00000 0.00012 0.00012 2.05740 A30 2.09434 0.00000 0.00000 -0.00013 -0.00013 2.09421 A31 2.09429 0.00001 0.00000 0.00025 0.00025 2.09454 A32 2.01222 -0.00001 0.00000 -0.00021 -0.00021 2.01201 A33 1.91893 0.00000 0.00000 -0.00002 -0.00002 1.91892 A34 1.57401 0.00001 0.00000 -0.00019 -0.00019 1.57382 A35 1.72193 0.00000 0.00000 -0.00019 -0.00019 1.72174 A36 2.05680 0.00000 0.00000 0.00032 0.00032 2.05712 A37 1.28695 0.00001 0.00000 0.00003 0.00003 1.28698 A38 2.09482 -0.00001 0.00000 -0.00029 -0.00029 2.09453 A39 2.09419 0.00000 0.00000 0.00002 0.00002 2.09422 A40 2.01178 0.00001 0.00000 0.00025 0.00025 2.01202 A41 1.32121 0.00000 0.00000 -0.00048 -0.00048 1.32073 A42 1.32090 0.00000 0.00000 -0.00001 -0.00001 1.32089 D1 -0.01144 0.00000 0.00000 0.00006 0.00006 -0.01138 D2 2.71631 0.00000 0.00000 0.00003 0.00003 2.71634 D3 -1.91989 0.00001 0.00000 0.00019 0.00019 -1.91970 D4 2.95124 0.00000 0.00000 -0.00013 -0.00013 2.95110 D5 -0.60420 0.00000 0.00000 -0.00017 -0.00017 -0.60436 D6 1.04279 0.00000 0.00000 -0.00001 -0.00001 1.04278 D7 -0.00002 0.00000 0.00000 0.00018 0.00018 0.00016 D8 -2.96486 0.00000 0.00000 0.00047 0.00047 -2.96440 D9 -1.08230 0.00000 0.00000 0.00016 0.00016 -1.08213 D10 2.96484 0.00000 0.00000 -0.00002 -0.00002 2.96482 D11 -0.00001 0.00000 0.00000 0.00028 0.00028 0.00027 D12 1.88256 0.00000 0.00000 -0.00003 -0.00003 1.88253 D13 1.08194 0.00000 0.00000 0.00033 0.00033 1.08227 D14 -1.88291 0.00001 0.00000 0.00062 0.00062 -1.88229 D15 -0.00034 0.00000 0.00000 0.00031 0.00031 -0.00003 D16 3.08226 -0.00001 0.00000 -0.00036 -0.00036 3.08190 D17 -1.07499 0.00000 0.00000 -0.00045 -0.00045 -1.07544 D18 -0.90418 -0.00001 0.00000 -0.00039 -0.00039 -0.90456 D19 -3.03699 -0.00001 0.00000 -0.00033 -0.00033 -3.03731 D20 -3.05888 0.00000 0.00000 -0.00036 -0.00036 -3.05924 D21 1.09150 0.00000 0.00000 -0.00030 -0.00030 1.09120 D22 -2.95147 0.00000 0.00000 0.00024 0.00024 -2.95123 D23 0.60381 0.00000 0.00000 0.00044 0.00044 0.60425 D24 -1.04297 0.00000 0.00000 -0.00022 -0.00022 -1.04319 D25 0.01119 0.00000 0.00000 -0.00005 -0.00005 0.01115 D26 -2.71671 0.00000 0.00000 0.00016 0.00016 -2.71655 D27 1.91969 0.00000 0.00000 -0.00050 -0.00050 1.91919 D28 1.07590 -0.00001 0.00000 -0.00036 -0.00036 1.07554 D29 -3.08139 -0.00001 0.00000 -0.00042 -0.00042 -3.08182 D30 0.90498 0.00000 0.00000 -0.00019 -0.00019 0.90479 D31 3.03783 0.00000 0.00000 -0.00037 -0.00037 3.03747 D32 3.05979 0.00000 0.00000 -0.00041 -0.00041 3.05937 D33 -1.09054 0.00000 0.00000 -0.00059 -0.00059 -1.09113 D34 -0.00037 -0.00001 0.00000 0.00025 0.00025 -0.00012 D35 0.45619 -0.00001 0.00000 0.00008 0.00008 0.45627 D36 -1.80096 -0.00001 0.00000 0.00002 0.00002 -1.80094 D37 1.78546 -0.00001 0.00000 0.00002 0.00002 1.78547 D38 -0.45670 -0.00001 0.00000 0.00026 0.00026 -0.45644 D39 -0.00014 -0.00001 0.00000 0.00009 0.00009 -0.00006 D40 -2.25729 -0.00001 0.00000 0.00002 0.00002 -2.25727 D41 1.32913 -0.00001 0.00000 0.00002 0.00002 1.32914 D42 -1.78593 -0.00001 0.00000 0.00041 0.00041 -1.78553 D43 -1.32938 -0.00001 0.00000 0.00024 0.00024 -1.32914 D44 2.69666 0.00000 0.00000 0.00018 0.00018 2.69683 D45 -0.00011 0.00000 0.00000 0.00017 0.00017 0.00006 D46 1.80022 0.00000 0.00000 0.00072 0.00072 1.80095 D47 2.25678 -0.00001 0.00000 0.00055 0.00055 2.25733 D48 -0.00037 0.00000 0.00000 0.00049 0.00049 0.00012 D49 -2.69714 0.00000 0.00000 0.00049 0.00049 -2.69665 D50 0.61158 0.00002 0.00000 0.00050 0.00050 0.61208 D51 -1.48417 0.00001 0.00000 -0.00009 -0.00009 -1.48426 D52 2.08201 0.00001 0.00000 0.00020 0.00020 2.08221 D53 -0.61260 0.00002 0.00000 0.00047 0.00047 -0.61213 D54 1.48405 0.00001 0.00000 0.00022 0.00022 1.48428 D55 -2.08232 0.00000 0.00000 0.00018 0.00018 -2.08214 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-6.103813D-08 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(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3975 -DE/DX = 0.0 ! ! R4 R(1,15) 2.7654 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R8 R(2,15) 2.4018 -DE/DX = 0.0 ! ! R9 R(5,12) 2.3684 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3818 -DE/DX = 0.0 ! ! R11 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R12 R(6,14) 2.7649 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,10) 1.1007 -DE/DX = 0.0 ! ! R15 R(7,11) 2.1192 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4021 -DE/DX = 0.0 ! ! R17 R(10,11) 2.3682 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R19 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0996 -DE/DX = 0.0 ! ! R22 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6408 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.1946 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.3889 -DE/DX = 0.0 ! ! A4 A(3,1,15) 99.8728 -DE/DX = 0.0 ! ! A5 A(6,1,15) 101.33 -DE/DX = 0.0 ! ! A6 A(1,2,4) 119.9982 -DE/DX = 0.0 ! ! A7 A(1,2,5) 121.2548 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.3494 -DE/DX = 0.0 ! ! A9 A(4,2,5) 114.7365 -DE/DX = 0.0 ! ! A10 A(4,2,12) 101.6458 -DE/DX = 0.0 ! ! A11 A(4,2,15) 84.7207 -DE/DX = 0.0 ! ! A12 A(5,2,15) 115.4315 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.1782 -DE/DX = 0.0 ! ! A14 A(1,6,8) 118.3954 -DE/DX = 0.0 ! ! A15 A(1,6,14) 101.3061 -DE/DX = 0.0 ! ! A16 A(7,6,8) 119.6504 -DE/DX = 0.0 ! ! A17 A(8,6,14) 99.8676 -DE/DX = 0.0 ! ! A18 A(6,7,9) 120.0034 -DE/DX = 0.0 ! ! A19 A(6,7,10) 121.2395 -DE/DX = 0.0 ! ! A20 A(6,7,11) 99.3506 -DE/DX = 0.0 ! ! A21 A(9,7,10) 114.7486 -DE/DX = 0.0 ! ! A22 A(9,7,11) 101.646 -DE/DX = 0.0 ! ! A23 A(9,7,14) 84.7512 -DE/DX = 0.0 ! ! A24 A(10,7,14) 115.431 -DE/DX = 0.0 ! ! A25 A(7,11,12) 109.9393 -DE/DX = 0.0 ! ! A26 A(7,11,13) 90.1727 -DE/DX = 0.0 ! ! A27 A(10,11,12) 98.6259 -DE/DX = 0.0 ! ! A28 A(10,11,13) 73.7507 -DE/DX = 0.0 ! ! A29 A(10,11,14) 117.8731 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.9968 -DE/DX = 0.0 ! ! A31 A(12,11,14) 119.9942 -DE/DX = 0.0 ! ! A32 A(13,11,14) 115.2918 -DE/DX = 0.0 ! ! A33 A(2,12,11) 109.9468 -DE/DX = 0.0 ! ! A34 A(2,12,16) 90.1839 -DE/DX = 0.0 ! ! A35 A(5,12,11) 98.6592 -DE/DX = 0.0 ! ! A36 A(5,12,15) 117.8458 -DE/DX = 0.0 ! ! A37 A(5,12,16) 73.7366 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.0246 -DE/DX = 0.0 ! ! A39 A(11,12,16) 119.9885 -DE/DX = 0.0 ! ! A40 A(15,12,16) 115.2662 -DE/DX = 0.0 ! ! A41 A(6,14,11) 75.6999 -DE/DX = 0.0 ! ! A42 A(1,15,12) 75.682 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.6556 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 155.6332 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -110.0016 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 169.0933 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -34.6178 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) 59.7473 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -169.8742 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -62.011 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 169.8728 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -0.0005 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 107.8628 -DE/DX = 0.0 ! ! D13 D(15,1,6,7) 61.9907 -DE/DX = 0.0 ! ! D14 D(15,1,6,8) -107.8826 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) -0.0194 -DE/DX = 0.0 ! ! D16 D(3,1,15,12) 176.6003 -DE/DX = 0.0 ! ! D17 D(6,1,15,12) -61.5924 -DE/DX = 0.0 ! ! D18 D(1,2,12,11) -51.8054 -DE/DX = 0.0 ! ! D19 D(1,2,12,16) -174.0065 -DE/DX = 0.0 ! ! D20 D(4,2,12,11) -175.2608 -DE/DX = 0.0 ! ! D21 D(4,2,12,16) 62.5381 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) -169.1067 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) 34.5958 -DE/DX = 0.0 ! ! D24 D(1,6,7,11) -59.7577 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 0.6414 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) -155.6561 -DE/DX = 0.0 ! ! D27 D(8,6,7,11) 109.9904 -DE/DX = 0.0 ! ! D28 D(1,6,14,11) 61.6445 -DE/DX = 0.0 ! ! D29 D(8,6,14,11) -176.5509 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) 51.8514 -DE/DX = 0.0 ! ! D31 D(6,7,11,13) 174.055 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) 175.3129 -DE/DX = 0.0 ! ! D33 D(9,7,11,13) -62.4836 -DE/DX = 0.0 ! ! D34 D(7,11,12,2) -0.0211 -DE/DX = 0.0 ! ! D35 D(7,11,12,5) 26.1376 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -103.1876 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 102.2992 -DE/DX = 0.0 ! ! D38 D(10,11,12,2) -26.167 -DE/DX = 0.0 ! ! D39 D(10,11,12,5) -0.0083 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) -129.3334 -DE/DX = 0.0 ! ! D41 D(10,11,12,16) 76.1533 -DE/DX = 0.0 ! ! D42 D(13,11,12,2) -102.3265 -DE/DX = 0.0 ! ! D43 D(13,11,12,5) -76.1678 -DE/DX = 0.0 ! ! D44 D(13,11,12,15) 154.5071 -DE/DX = 0.0 ! ! D45 D(13,11,12,16) -0.0062 -DE/DX = 0.0 ! ! D46 D(14,11,12,2) 103.1452 -DE/DX = 0.0 ! ! D47 D(14,11,12,5) 129.3039 -DE/DX = 0.0 ! ! D48 D(14,11,12,15) -0.0212 -DE/DX = 0.0 ! ! D49 D(14,11,12,16) -154.5345 -DE/DX = 0.0 ! ! D50 D(10,11,14,6) 35.0409 -DE/DX = 0.0 ! ! D51 D(12,11,14,6) -85.0367 -DE/DX = 0.0 ! ! D52 D(13,11,14,6) 119.2905 -DE/DX = 0.0 ! ! D53 D(5,12,15,1) -35.0997 -DE/DX = 0.0 ! ! D54 D(11,12,15,1) 85.0299 -DE/DX = 0.0 ! ! D55 D(16,12,15,1) -119.3083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.845044 0.674700 0.186645 2 6 0 -1.122795 -0.495848 0.053301 3 1 0 -1.325745 1.644863 0.130207 4 1 0 -0.038214 -0.455644 -0.118814 5 1 0 -1.486709 -1.443211 0.479669 6 6 0 -3.242490 0.667703 0.180047 7 6 0 -3.951313 -0.510146 0.039910 8 1 0 -3.771024 1.632546 0.118674 9 1 0 -5.034601 -0.481204 -0.142257 10 1 0 -3.581318 -1.453636 0.469520 11 6 0 -3.216463 -1.131686 -1.848163 12 6 0 -1.833598 -1.125027 -1.841474 13 1 0 -3.762417 -2.081977 -1.751545 14 1 0 -3.767680 -0.321890 -2.347752 15 1 0 -1.284903 -0.310386 -2.335882 16 1 0 -1.279605 -2.070110 -1.739424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381886 0.000000 3 H 1.101850 2.151685 0.000000 4 H 2.153049 1.098888 2.476263 0.000000 5 H 2.167906 1.100782 3.111950 1.852460 0.000000 6 C 1.397478 2.421368 2.152030 3.408608 2.761974 7 C 2.421107 2.828586 3.397914 3.916696 2.671754 8 H 2.152089 3.398155 2.445337 4.283785 3.848207 9 H 3.408454 3.916719 4.283691 4.996507 3.728242 10 H 2.761247 2.671130 3.847524 3.727696 2.094660 11 C 3.047009 2.898845 3.898459 3.680889 2.916830 12 C 2.711534 2.119264 3.437693 2.576633 2.368392 13 H 3.877134 3.569437 4.834015 4.379550 3.250414 14 H 3.333599 3.576413 3.996428 4.346834 3.801908 15 H 2.765374 2.401847 3.147421 2.547689 3.041603 16 H 3.400507 2.390973 4.159168 2.602677 2.315226 6 7 8 9 10 6 C 0.000000 7 C 1.381809 0.000000 8 H 1.101834 2.151706 0.000000 9 H 2.153028 1.098879 2.476419 0.000000 10 H 2.167644 1.100743 3.111849 1.852546 0.000000 11 C 2.711478 2.119230 3.437581 2.576600 2.368212 12 C 3.047196 2.898689 3.898719 3.680796 2.916026 13 H 3.400310 2.390742 4.158783 2.602063 2.315327 14 H 2.764938 2.402101 3.146917 2.548466 3.041809 15 H 3.334471 3.576874 3.997577 4.347574 3.801424 16 H 3.877229 3.568969 4.834187 4.378991 3.249209 11 12 13 14 15 11 C 0.000000 12 C 1.382896 0.000000 13 H 1.100206 2.155036 0.000000 14 H 1.099636 2.154534 1.858332 0.000000 15 H 2.154838 1.099612 3.101300 2.482832 0.000000 16 H 2.154967 1.100229 2.482871 3.101105 1.858069 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 -1.254925 0.699093 -0.286552 2 6 0 -0.383147 1.414525 0.512054 3 1 0 -1.843082 1.223169 -1.056933 4 1 0 -0.271403 2.498416 0.369758 5 1 0 -0.088575 1.047821 1.507280 6 6 0 -1.255489 -0.698385 -0.286480 7 6 0 -0.384174 -1.414061 0.512277 8 1 0 -1.844031 -1.222167 -1.056745 9 1 0 -0.273177 -2.498091 0.370521 10 1 0 -0.089265 -1.046840 1.507170 11 6 0 1.455765 -0.692037 -0.252211 12 6 0 1.456376 0.690860 -0.251977 13 1 0 2.000340 -1.242460 0.529406 14 1 0 1.299924 -1.241530 -1.191877 15 1 0 1.301421 1.241301 -1.191205 16 1 0 2.001411 1.240410 0.529967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766171 3.8581332 2.4539227 ********************************************************************** 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 -1.17082 -1.10553 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 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 4.165119 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878553 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897619 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890067 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165109 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169160 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878526 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212128 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895339 0.000000 0.000000 0.000000 14 H 0.000000 0.891995 0.000000 0.000000 15 H 0.000000 0.000000 0.891982 0.000000 16 H 0.000000 0.000000 0.000000 0.895415 Mulliken atomic charges: 1 1 C -0.165119 2 C -0.169161 3 H 0.121447 4 H 0.102381 5 H 0.109933 6 C -0.165109 7 C -0.169160 8 H 0.121474 9 H 0.102399 10 H 0.109927 11 C -0.212128 12 C -0.212154 13 H 0.104661 14 H 0.108005 15 H 0.108018 16 H 0.104585 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043672 2 C 0.043153 6 C -0.043635 7 C 0.043167 11 C 0.000538 12 C 0.000449 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= -0.0002 Z= 0.1265 Tot= 0.5604 N-N= 1.421991287567D+02 E-N=-2.403657801181D+02 KE=-2.140089888436D+01 1|1|UNPC-CHWS-LAP17|FTS|RAM1|ZDO|C6H10|NFS08|17-Feb-2011|0||# opt=(cal cfc,ts,noeigen) freq am1 geom=connectivity||prototype_ts||0,1|C,-1.845 0444279,0.6747003783,0.1866449284|C,-1.122794543,-0.4958480313,0.05330 08258|H,-1.3257453594,1.6448630783,0.1302073871|H,-0.0382136475,-0.455 6436112,-0.1188141777|H,-1.4867086318,-1.4432109716,0.4796694765|C,-3. 2424896966,0.6677031989,0.1800466776|C,-3.9513125006,-0.5101458961,0.0 399100614|H,-3.7710239917,1.6325463538,0.1186740572|H,-5.0346007642,-0 .4812038639,-0.142257162|H,-3.5813184533,-1.4536363072,0.4695202929|C, -3.2164627416,-1.1316859705,-1.8481626574|C,-1.8335984933,-1.125027070 2,-1.8414743287|H,-3.7624172599,-2.0819768045,-1.7515450683|H,-3.76767 96673,-0.3218895401,-2.3477517561|H,-1.2849028321,-0.3103855077,-2.335 8815151|H,-1.2796046399,-2.0701097849,-1.7394242717||Version=IA32W-G09 RevB.01|State=1-A|HF=0.1116547|RMSD=7.712e-009|RMSF=1.898e-005|Dipole= 0.001524,-0.1781513,-0.1298807|PG=C01 [X(C6H10)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 11:25:51 2011. 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; ------------ prototype_ts ------------ Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Project3\prototype_ts_am1.chk Charge = 0 Multiplicity = 1 C,0,-1.8450444279,0.6747003783,0.1866449284 C,0,-1.122794543,-0.4958480313,0.0533008258 H,0,-1.3257453594,1.6448630783,0.1302073871 H,0,-0.0382136475,-0.4556436112,-0.1188141777 H,0,-1.4867086318,-1.4432109716,0.4796694765 C,0,-3.2424896966,0.6677031989,0.1800466776 C,0,-3.9513125006,-0.5101458961,0.0399100614 H,0,-3.7710239917,1.6325463538,0.1186740572 H,0,-5.0346007642,-0.4812038639,-0.142257162 H,0,-3.5813184533,-1.4536363072,0.4695202929 C,0,-3.2164627416,-1.1316859705,-1.8481626574 C,0,-1.8335984933,-1.1250270702,-1.8414743287 H,0,-3.7624172599,-2.0819768045,-1.7515450683 H,0,-3.7676796673,-0.3218895401,-2.3477517561 H,0,-1.2849028321,-0.3103855077,-2.3358815151 H,0,-1.2796046399,-2.0701097849,-1.7394242717 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(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3975 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.7654 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1193 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.4018 calculate D2E/DX2 analytically ! ! R9 R(5,12) 2.3684 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3818 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.7649 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.1007 calculate D2E/DX2 analytically ! ! R15 R(7,11) 2.1192 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4021 calculate D2E/DX2 analytically ! ! R17 R(10,11) 2.3682 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0996 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0996 calculate D2E/DX2 analytically ! ! R22 R(12,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6408 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.1946 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.3889 calculate D2E/DX2 analytically ! ! A4 A(3,1,15) 99.8728 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 101.33 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 119.9982 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 121.2548 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 99.3494 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 114.7365 calculate D2E/DX2 analytically ! ! A10 A(4,2,12) 101.6458 calculate D2E/DX2 analytically ! ! A11 A(4,2,15) 84.7207 calculate D2E/DX2 analytically ! ! A12 A(5,2,15) 115.4315 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.1782 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 118.3954 calculate D2E/DX2 analytically ! ! A15 A(1,6,14) 101.3061 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 119.6504 calculate D2E/DX2 analytically ! ! A17 A(8,6,14) 99.8676 calculate D2E/DX2 analytically ! ! A18 A(6,7,9) 120.0034 calculate D2E/DX2 analytically ! ! A19 A(6,7,10) 121.2395 calculate D2E/DX2 analytically ! ! A20 A(6,7,11) 99.3506 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 114.7486 calculate D2E/DX2 analytically ! ! A22 A(9,7,11) 101.646 calculate D2E/DX2 analytically ! ! A23 A(9,7,14) 84.7512 calculate D2E/DX2 analytically ! ! A24 A(10,7,14) 115.431 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 109.9393 calculate D2E/DX2 analytically ! ! A26 A(7,11,13) 90.1727 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 98.6259 calculate D2E/DX2 analytically ! ! A28 A(10,11,13) 73.7507 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 117.8731 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 119.9968 calculate D2E/DX2 analytically ! ! A31 A(12,11,14) 119.9942 calculate D2E/DX2 analytically ! ! A32 A(13,11,14) 115.2918 calculate D2E/DX2 analytically ! ! A33 A(2,12,11) 109.9468 calculate D2E/DX2 analytically ! ! A34 A(2,12,16) 90.1839 calculate D2E/DX2 analytically ! ! A35 A(5,12,11) 98.6592 calculate D2E/DX2 analytically ! ! A36 A(5,12,15) 117.8458 calculate D2E/DX2 analytically ! ! A37 A(5,12,16) 73.7366 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 120.0246 calculate D2E/DX2 analytically ! ! A39 A(11,12,16) 119.9885 calculate D2E/DX2 analytically ! ! A40 A(15,12,16) 115.2662 calculate D2E/DX2 analytically ! ! A41 A(6,14,11) 75.6999 calculate D2E/DX2 analytically ! ! A42 A(1,15,12) 75.682 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.6556 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 155.6332 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -110.0016 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 169.0933 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -34.6178 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,12) 59.7473 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.8742 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -62.011 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 169.8728 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -0.0005 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 107.8628 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,7) 61.9907 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,8) -107.8826 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) -0.0194 calculate D2E/DX2 analytically ! ! D16 D(3,1,15,12) 176.6003 calculate D2E/DX2 analytically ! ! D17 D(6,1,15,12) -61.5924 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,11) -51.8054 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,16) -174.0065 calculate D2E/DX2 analytically ! ! D20 D(4,2,12,11) -175.2608 calculate D2E/DX2 analytically ! ! D21 D(4,2,12,16) 62.5381 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) -169.1067 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) 34.5958 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,11) -59.7577 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) 0.6414 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) -155.6561 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,11) 109.9904 calculate D2E/DX2 analytically ! ! D28 D(1,6,14,11) 61.6445 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,11) -176.5509 calculate D2E/DX2 analytically ! ! D30 D(6,7,11,12) 51.8514 calculate D2E/DX2 analytically ! ! D31 D(6,7,11,13) 174.055 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,12) 175.3129 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,13) -62.4836 calculate D2E/DX2 analytically ! ! D34 D(7,11,12,2) -0.0211 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,5) 26.1376 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) -103.1876 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 102.2992 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,2) -26.167 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,5) -0.0083 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,15) -129.3334 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,16) 76.1533 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,2) -102.3265 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,5) -76.1678 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,15) 154.5071 calculate D2E/DX2 analytically ! ! D45 D(13,11,12,16) -0.0062 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,2) 103.1452 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,5) 129.3039 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,15) -0.0212 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,16) -154.5345 calculate D2E/DX2 analytically ! ! D50 D(10,11,14,6) 35.0409 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,6) -85.0367 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,6) 119.2905 calculate D2E/DX2 analytically ! ! D53 D(5,12,15,1) -35.0997 calculate D2E/DX2 analytically ! ! D54 D(11,12,15,1) 85.0299 calculate D2E/DX2 analytically ! ! D55 D(16,12,15,1) -119.3083 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 -1.845044 0.674700 0.186645 2 6 0 -1.122795 -0.495848 0.053301 3 1 0 -1.325745 1.644863 0.130207 4 1 0 -0.038214 -0.455644 -0.118814 5 1 0 -1.486709 -1.443211 0.479669 6 6 0 -3.242490 0.667703 0.180047 7 6 0 -3.951313 -0.510146 0.039910 8 1 0 -3.771024 1.632546 0.118674 9 1 0 -5.034601 -0.481204 -0.142257 10 1 0 -3.581318 -1.453636 0.469520 11 6 0 -3.216463 -1.131686 -1.848163 12 6 0 -1.833598 -1.125027 -1.841474 13 1 0 -3.762417 -2.081977 -1.751545 14 1 0 -3.767680 -0.321890 -2.347752 15 1 0 -1.284903 -0.310386 -2.335882 16 1 0 -1.279605 -2.070110 -1.739424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381886 0.000000 3 H 1.101850 2.151685 0.000000 4 H 2.153049 1.098888 2.476263 0.000000 5 H 2.167906 1.100782 3.111950 1.852460 0.000000 6 C 1.397478 2.421368 2.152030 3.408608 2.761974 7 C 2.421107 2.828586 3.397914 3.916696 2.671754 8 H 2.152089 3.398155 2.445337 4.283785 3.848207 9 H 3.408454 3.916719 4.283691 4.996507 3.728242 10 H 2.761247 2.671130 3.847524 3.727696 2.094660 11 C 3.047009 2.898845 3.898459 3.680889 2.916830 12 C 2.711534 2.119264 3.437693 2.576633 2.368392 13 H 3.877134 3.569437 4.834015 4.379550 3.250414 14 H 3.333599 3.576413 3.996428 4.346834 3.801908 15 H 2.765374 2.401847 3.147421 2.547689 3.041603 16 H 3.400507 2.390973 4.159168 2.602677 2.315226 6 7 8 9 10 6 C 0.000000 7 C 1.381809 0.000000 8 H 1.101834 2.151706 0.000000 9 H 2.153028 1.098879 2.476419 0.000000 10 H 2.167644 1.100743 3.111849 1.852546 0.000000 11 C 2.711478 2.119230 3.437581 2.576600 2.368212 12 C 3.047196 2.898689 3.898719 3.680796 2.916026 13 H 3.400310 2.390742 4.158783 2.602063 2.315327 14 H 2.764938 2.402101 3.146917 2.548466 3.041809 15 H 3.334471 3.576874 3.997577 4.347574 3.801424 16 H 3.877229 3.568969 4.834187 4.378991 3.249209 11 12 13 14 15 11 C 0.000000 12 C 1.382896 0.000000 13 H 1.100206 2.155036 0.000000 14 H 1.099636 2.154534 1.858332 0.000000 15 H 2.154838 1.099612 3.101300 2.482832 0.000000 16 H 2.154967 1.100229 2.482871 3.101105 1.858069 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 -1.254925 0.699093 -0.286552 2 6 0 -0.383147 1.414525 0.512054 3 1 0 -1.843082 1.223169 -1.056933 4 1 0 -0.271403 2.498416 0.369758 5 1 0 -0.088575 1.047821 1.507280 6 6 0 -1.255489 -0.698385 -0.286480 7 6 0 -0.384174 -1.414061 0.512277 8 1 0 -1.844031 -1.222167 -1.056745 9 1 0 -0.273177 -2.498091 0.370521 10 1 0 -0.089265 -1.046840 1.507170 11 6 0 1.455765 -0.692037 -0.252211 12 6 0 1.456376 0.690860 -0.251977 13 1 0 2.000340 -1.242460 0.529406 14 1 0 1.299924 -1.241530 -1.191877 15 1 0 1.301421 1.241301 -1.191205 16 1 0 2.001411 1.240410 0.529967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766171 3.8581332 2.4539227 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991287567 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: \\icfs16.cc.ic.ac.uk\nfs08\Y3 Computational\Module3\Part1\Project3\prototype_ts_am1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654706657 A.U. after 2 cycles Convg = 0.1239D-08 -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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-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=2.95D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.95D-09 Max=3.69D-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 -1.17082 -1.10553 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 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 4.165119 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878553 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897619 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890067 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165109 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169160 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878526 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212128 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895339 0.000000 0.000000 0.000000 14 H 0.000000 0.891995 0.000000 0.000000 15 H 0.000000 0.000000 0.891982 0.000000 16 H 0.000000 0.000000 0.000000 0.895415 Mulliken atomic charges: 1 1 C -0.165119 2 C -0.169161 3 H 0.121447 4 H 0.102381 5 H 0.109933 6 C -0.165109 7 C -0.169160 8 H 0.121474 9 H 0.102399 10 H 0.109927 11 C -0.212128 12 C -0.212154 13 H 0.104661 14 H 0.108005 15 H 0.108018 16 H 0.104585 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043672 2 C 0.043153 6 C -0.043635 7 C 0.043167 11 C 0.000538 12 C 0.000449 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168924 2 C -0.032888 3 H 0.101511 4 H 0.067338 5 H 0.044912 6 C -0.168908 7 C -0.032901 8 H 0.101562 9 H 0.067369 10 H 0.044888 11 C -0.129104 12 C -0.129057 13 H 0.064680 14 H 0.052432 15 H 0.052462 16 H 0.064589 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067412 2 C 0.079362 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.067346 7 C 0.079356 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.011992 12 C -0.012006 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= -0.0002 Z= 0.1265 Tot= 0.5604 N-N= 1.421991287567D+02 E-N=-2.403657801180D+02 KE=-2.140089888412D+01 Exact polarizability: 66.768 0.005 74.364 8.397 -0.003 41.015 Approx polarizability: 55.353 0.005 63.273 7.304 -0.002 28.354 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 --- -956.2098 -4.8810 -2.2062 -0.0265 -0.0032 0.0576 Low frequencies --- 1.6467 147.1200 246.5872 ****** 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 -- -956.2098 147.1200 246.5872 Red. masses -- 6.2235 1.9527 4.8549 Frc consts -- 3.3527 0.0249 0.1739 IR Inten -- 5.6198 0.2687 0.3409 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 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 4 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 5 1 -0.27 0.08 0.16 0.10 -0.12 0.02 0.07 -0.14 -0.02 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 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 -0.20 0.27 -0.02 15 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 16 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.3528 389.5812 422.0865 Red. masses -- 2.8226 2.8256 2.0651 Frc consts -- 0.1234 0.2527 0.2168 IR Inten -- 0.4643 0.0433 2.4941 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 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 4 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 5 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 6 6 0.17 0.00 -0.09 0.10 0.00 0.06 0.11 -0.03 -0.12 7 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 8 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 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 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 16 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 506.0236 629.6231 685.4235 Red. masses -- 3.5539 2.0822 1.0990 Frc consts -- 0.5362 0.4863 0.3042 IR Inten -- 0.8478 0.5513 1.2927 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 0.02 0.07 0.07 0.00 0.00 0.01 3 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 4 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 5 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 6 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 6 -0.13 0.00 0.08 -0.01 0.07 -0.07 0.00 0.00 0.01 8 1 0.25 0.06 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 9 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 11 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 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 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4908 816.8187 876.2969 Red. masses -- 1.1437 1.2527 1.0229 Frc consts -- 0.3586 0.4924 0.4628 IR Inten -- 20.2922 0.3662 0.3668 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 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 4 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 5 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 6 6 -0.05 0.00 0.04 0.07 0.02 -0.02 0.01 0.00 0.00 7 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 9 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 10 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 11 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 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 0.03 0.09 0.42 -0.26 15 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 0.09 -0.42 -0.26 16 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 13 14 15 A A A Frequencies -- 916.2678 923.2662 938.4835 Red. masses -- 1.2146 1.1528 1.0718 Frc consts -- 0.6008 0.5790 0.5562 IR Inten -- 2.1493 29.3313 0.9445 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 1 0.07 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 4 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 5 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 7 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 8 1 0.07 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 13 1 -0.29 -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 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3677 992.5113 1046.4297 Red. masses -- 1.4586 1.2843 1.0830 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6344 2.4712 1.3719 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 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 4 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 5 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 7 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 8 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 10 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 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 -0.06 0.17 14 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.4994 1100.6351 1101.1255 Red. masses -- 1.5752 1.2071 1.3596 Frc consts -- 1.0997 0.8616 0.9713 IR Inten -- 0.1027 35.2489 0.0938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 0.00 -0.01 0.03 0.02 -0.04 0.02 2 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.06 0.06 0.03 3 1 0.01 -0.21 -0.02 0.01 -0.05 -0.01 0.00 -0.14 -0.04 4 1 0.21 0.11 0.36 -0.25 0.04 0.12 0.39 0.00 0.01 5 1 -0.37 -0.22 -0.02 -0.33 0.04 0.10 0.26 -0.19 -0.15 6 6 -0.02 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 7 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 8 1 -0.01 -0.21 0.02 0.01 0.04 -0.01 0.00 -0.14 0.04 9 1 -0.21 0.11 -0.36 -0.28 -0.04 0.12 -0.37 0.00 -0.02 10 1 0.37 -0.22 0.02 -0.34 -0.06 0.11 -0.23 -0.18 0.14 11 6 -0.04 -0.01 0.01 0.05 0.00 -0.02 0.08 0.01 -0.02 12 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 13 1 0.12 0.04 -0.06 -0.32 -0.09 0.16 -0.26 -0.10 0.13 14 1 0.20 0.01 -0.04 -0.36 -0.11 0.11 -0.29 -0.04 0.07 15 1 -0.19 0.01 0.04 -0.34 0.11 0.11 0.32 -0.04 -0.08 16 1 -0.12 0.04 0.06 -0.30 0.09 0.15 0.29 -0.10 -0.14 22 23 24 A A A Frequencies -- 1170.6273 1208.3168 1268.0159 Red. masses -- 1.4780 1.1967 1.1692 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0802 0.2400 0.4089 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 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 4 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 5 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 8 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 9 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 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 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6984 1370.8512 1393.0618 Red. masses -- 1.1964 1.2488 1.1026 Frc consts -- 1.2917 1.3827 1.2607 IR Inten -- 0.0220 0.4084 0.7297 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 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 4 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 5 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 6 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 7 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 8 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 9 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 10 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 11 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 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 -0.07 -0.38 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 16 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.5914 1484.0877 1540.6448 Red. masses -- 1.1157 1.8384 3.7969 Frc consts -- 1.2803 2.3857 5.3099 IR Inten -- 0.2951 0.9744 3.6780 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 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.05 4 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 5 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 6 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 7 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 8 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.05 9 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 1 -0.08 0.18 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 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 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7547 1720.4753 3144.6976 Red. masses -- 6.6527 8.8675 1.0978 Frc consts -- 11.1916 15.4650 6.3964 IR Inten -- 3.8888 0.0623 0.0037 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 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.05 -0.07 4 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 5 1 -0.06 0.21 -0.09 -0.12 0.17 0.01 0.05 -0.06 0.17 6 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 8 1 0.05 -0.36 -0.01 -0.07 0.01 0.01 0.05 0.04 0.06 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 11 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 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 0.24 -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 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 16 1 0.05 -0.03 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.35 34 35 36 A A A Frequencies -- 3149.1927 3150.6825 3174.2302 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3911 6.3835 6.5808 IR Inten -- 3.0161 0.7941 7.6558 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 -0.05 -0.01 0.03 -0.03 0.00 0.00 0.00 3 1 -0.15 0.14 -0.19 -0.18 0.16 -0.23 0.04 -0.03 0.05 4 1 -0.04 -0.32 0.02 -0.03 -0.25 0.02 0.01 0.05 -0.01 5 1 0.17 -0.19 0.55 0.12 -0.14 0.42 0.00 0.00 -0.01 6 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 7 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.13 -0.11 -0.16 0.20 0.18 0.25 0.03 0.03 0.04 9 1 -0.04 0.28 0.02 0.04 -0.30 -0.02 0.01 -0.05 -0.01 10 1 0.15 0.17 0.49 -0.15 -0.17 -0.49 0.00 0.00 -0.02 11 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 13 1 -0.03 0.04 -0.05 -0.08 0.08 -0.11 -0.28 0.30 -0.40 14 1 -0.01 -0.02 -0.04 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 15 1 0.00 0.01 -0.01 0.02 -0.08 0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.02 -0.02 0.08 0.09 0.12 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6043 3183.4701 3187.2821 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2890 IR Inten -- 12.3757 42.1955 18.2973 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 1 -0.33 0.29 -0.43 0.35 -0.31 0.45 0.04 -0.04 0.06 4 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 5 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 6 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 0.33 0.28 0.42 0.35 0.31 0.45 0.04 0.04 0.06 9 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 10 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 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 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 15 1 0.00 0.02 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 16 1 -0.01 -0.01 -0.01 0.05 0.05 0.07 -0.19 -0.18 -0.28 40 41 42 A A A Frequencies -- 3195.9302 3197.8799 3198.5941 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3295 6.3561 6.3320 IR Inten -- 2.2730 4.4360 40.6161 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 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 4 1 0.05 0.47 -0.07 0.07 0.61 -0.09 -0.04 -0.35 0.05 5 1 0.08 -0.11 0.26 0.08 -0.13 0.29 -0.06 0.08 -0.20 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 8 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 9 1 -0.05 0.45 0.06 0.06 -0.60 -0.09 0.04 -0.39 -0.06 10 1 -0.07 -0.10 -0.25 0.08 0.12 0.29 0.07 0.09 0.22 11 6 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 12 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 13 1 0.14 -0.14 0.21 0.03 -0.03 0.04 0.19 -0.18 0.27 14 1 -0.05 -0.16 -0.29 -0.01 -0.02 -0.04 -0.06 -0.19 -0.34 15 1 0.05 -0.16 0.29 -0.01 0.04 -0.07 0.06 -0.20 0.35 16 1 -0.14 -0.14 -0.21 0.05 0.05 0.07 -0.18 -0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.35986 467.77576 735.45152 X 0.99964 0.00020 0.02694 Y -0.00020 1.00000 -0.00001 Z -0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37662 3.85813 2.45392 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.4 (Joules/Mol) 88.86887 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.67 354.78 391.85 560.52 607.29 (Kelvin) 728.05 905.89 986.17 1049.57 1175.22 1260.79 1318.30 1328.37 1350.27 1416.28 1428.00 1505.58 1566.11 1583.57 1584.27 1684.27 1738.50 1824.39 1947.67 1972.35 2004.30 2007.94 2135.27 2216.64 2431.18 2475.38 4524.51 4530.98 4533.12 4567.00 4567.54 4580.30 4585.78 4598.23 4601.03 4602.06 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 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 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.755 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 0.207888D-51 -51.682171 -119.002596 Total V=0 0.287797D+14 13.459086 30.990691 Vib (Bot) 0.527535D-64 -64.277749 -148.004986 Vib (Bot) 1 0.137939D+01 0.139687 0.321642 Vib (Bot) 2 0.792764D+00 -0.100856 -0.232229 Vib (Bot) 3 0.708746D+00 -0.149509 -0.344258 Vib (Bot) 4 0.460969D+00 -0.336328 -0.774424 Vib (Bot) 5 0.415339D+00 -0.381597 -0.878660 Vib (Bot) 6 0.323053D+00 -0.490726 -1.129939 Vib (V=0) 0.730312D+01 0.863508 1.988301 Vib (V=0) 1 0.196721D+01 0.293852 0.676619 Vib (V=0) 2 0.143727D+01 0.157538 0.362746 Vib (V=0) 3 0.136736D+01 0.135884 0.312885 Vib (V=0) 4 0.118007D+01 0.071907 0.165572 Vib (V=0) 5 0.115001D+01 0.060700 0.139766 Vib (V=0) 6 0.109528D+01 0.039527 0.091014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134828D+06 5.129780 11.811756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051235 -0.000014734 0.000003465 2 6 -0.000035602 0.000017686 0.000022933 3 1 0.000001600 -0.000001897 -0.000007777 4 1 -0.000001772 0.000005030 -0.000003496 5 1 -0.000006608 0.000019096 0.000009950 6 6 0.000030127 0.000011969 0.000003998 7 6 -0.000031083 -0.000031183 0.000009334 8 1 -0.000000473 0.000002721 -0.000004370 9 1 -0.000000803 -0.000002003 -0.000004200 10 1 -0.000010416 -0.000020496 0.000027424 11 6 0.000024589 0.000044986 -0.000027197 12 6 0.000022883 -0.000039332 -0.000007654 13 1 -0.000001317 0.000001008 -0.000007626 14 1 -0.000023677 -0.000012617 -0.000005572 15 1 -0.000015198 0.000021903 -0.000014984 16 1 -0.000003485 -0.000002138 0.000005772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051235 RMS 0.000018980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035821 RMS 0.000008265 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 --- -0.06684 0.00154 0.00649 0.00779 0.00860 Eigenvalues --- 0.01037 0.01110 0.01619 0.01653 0.01756 Eigenvalues --- 0.01897 0.02163 0.02226 0.02629 0.02788 Eigenvalues --- 0.03073 0.03571 0.04168 0.04495 0.05137 Eigenvalues --- 0.06603 0.06707 0.07412 0.07815 0.07974 Eigenvalues --- 0.09057 0.09983 0.11199 0.26353 0.26844 Eigenvalues --- 0.29827 0.31247 0.34993 0.35702 0.35774 Eigenvalues --- 0.36089 0.36252 0.36465 0.40256 0.51357 Eigenvalues --- 0.57663 0.70833 Eigenvectors required to have negative eigenvalues: R15 R7 D5 D23 A12 1 0.44003 0.44003 0.19417 -0.19414 -0.17835 A24 D2 D26 R16 R8 1 -0.17834 0.16995 -0.16991 0.16482 0.16480 Angle between quadratic step and forces= 63.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028814 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00004 0.00000 -0.00005 -0.00005 2.61134 R2 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R3 2.64085 0.00001 0.00000 0.00000 0.00000 2.64085 R4 5.22580 -0.00001 0.00000 -0.00059 -0.00059 5.22521 R5 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R6 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 R7 4.00483 0.00001 0.00000 0.00000 0.00000 4.00483 R8 4.53883 0.00001 0.00000 0.00057 0.00057 4.53940 R9 4.47561 0.00001 0.00000 0.00067 0.00067 4.47628 R10 2.61124 0.00004 0.00000 0.00010 0.00010 2.61134 R11 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R12 5.22498 0.00001 0.00000 0.00023 0.00023 5.22521 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R14 2.08010 0.00001 0.00000 0.00004 0.00004 2.08015 R15 4.00476 0.00000 0.00000 0.00007 0.00007 4.00483 R16 4.53931 0.00000 0.00000 0.00009 0.00009 4.53940 R17 4.47527 0.00002 0.00000 0.00101 0.00101 4.47628 R18 2.61330 0.00000 0.00000 0.00003 0.00003 2.61333 R19 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R20 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R21 2.07797 0.00001 0.00000 0.00005 0.00005 2.07801 R22 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 A1 2.08813 0.00001 0.00000 0.00008 0.00008 2.08820 A2 2.11524 -0.00001 0.00000 -0.00018 -0.00018 2.11507 A3 2.06628 0.00001 0.00000 0.00007 0.00007 2.06635 A4 1.74311 0.00000 0.00000 -0.00040 -0.00040 1.74271 A5 1.76854 -0.00001 0.00000 -0.00020 -0.00020 1.76834 A6 2.09436 -0.00001 0.00000 0.00002 0.00002 2.09438 A7 2.11630 0.00000 0.00000 -0.00015 -0.00015 2.11615 A8 1.73397 0.00001 0.00000 -0.00018 -0.00018 1.73379 A9 2.00253 0.00001 0.00000 0.00012 0.00012 2.00265 A10 1.77405 -0.00001 0.00000 -0.00013 -0.00013 1.77392 A11 1.47865 0.00000 0.00000 0.00015 0.00015 1.47880 A12 2.01466 0.00000 0.00000 0.00040 0.00040 2.01506 A13 2.11496 0.00001 0.00000 0.00011 0.00011 2.11507 A14 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A15 1.76812 0.00001 0.00000 0.00022 0.00022 1.76834 A16 2.08829 -0.00001 0.00000 -0.00009 -0.00009 2.08820 A17 1.74302 -0.00001 0.00000 -0.00031 -0.00031 1.74271 A18 2.09445 0.00001 0.00000 -0.00007 -0.00007 2.09438 A19 2.11603 0.00000 0.00000 0.00012 0.00012 2.11615 A20 1.73400 -0.00001 0.00000 -0.00020 -0.00020 1.73379 A21 2.00274 0.00000 0.00000 -0.00010 -0.00010 2.00265 A22 1.77406 0.00000 0.00000 -0.00014 -0.00014 1.77392 A23 1.47919 0.00000 0.00000 -0.00038 -0.00038 1.47880 A24 2.01465 0.00001 0.00000 0.00041 0.00041 2.01506 A25 1.91880 0.00000 0.00000 0.00004 0.00004 1.91884 A26 1.57381 -0.00001 0.00000 0.00006 0.00006 1.57387 A27 1.72135 0.00000 0.00000 0.00026 0.00026 1.72161 A28 1.28719 -0.00001 0.00000 -0.00008 -0.00008 1.28711 A29 2.05727 0.00000 0.00000 -0.00016 -0.00016 2.05711 A30 2.09434 0.00000 0.00000 -0.00010 -0.00010 2.09424 A31 2.09429 0.00001 0.00000 0.00026 0.00026 2.09455 A32 2.01222 -0.00001 0.00000 -0.00023 -0.00023 2.01199 A33 1.91893 0.00000 0.00000 -0.00009 -0.00009 1.91884 A34 1.57401 0.00001 0.00000 -0.00013 -0.00013 1.57387 A35 1.72193 0.00000 0.00000 -0.00032 -0.00032 1.72161 A36 2.05680 0.00000 0.00000 0.00031 0.00031 2.05711 A37 1.28695 0.00001 0.00000 0.00017 0.00017 1.28711 A38 2.09482 -0.00001 0.00000 -0.00027 -0.00027 2.09455 A39 2.09419 0.00000 0.00000 0.00004 0.00004 2.09424 A40 2.01178 0.00001 0.00000 0.00022 0.00022 2.01199 A41 1.32121 0.00000 0.00000 -0.00025 -0.00025 1.32097 A42 1.32090 0.00000 0.00000 0.00007 0.00007 1.32097 D1 -0.01144 0.00000 0.00000 0.00021 0.00021 -0.01123 D2 2.71631 0.00000 0.00000 0.00020 0.00020 2.71651 D3 -1.91989 0.00001 0.00000 0.00049 0.00049 -1.91940 D4 2.95124 0.00000 0.00000 0.00002 0.00002 2.95126 D5 -0.60420 0.00000 0.00000 0.00001 0.00001 -0.60419 D6 1.04279 0.00000 0.00000 0.00030 0.00030 1.04308 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.96486 0.00000 0.00000 0.00020 0.00020 -2.96467 D9 -1.08230 0.00000 0.00000 -0.00005 -0.00005 -1.08235 D10 2.96484 0.00000 0.00000 -0.00017 -0.00017 2.96467 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 1.88256 0.00000 0.00000 -0.00024 -0.00024 1.88232 D13 1.08194 0.00000 0.00000 0.00040 0.00040 1.08235 D14 -1.88291 0.00001 0.00000 0.00059 0.00059 -1.88232 D15 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D16 3.08226 -0.00001 0.00000 -0.00034 -0.00034 3.08191 D17 -1.07499 0.00000 0.00000 -0.00047 -0.00047 -1.07546 D18 -0.90418 -0.00001 0.00000 -0.00057 -0.00057 -0.90475 D19 -3.03699 -0.00001 0.00000 -0.00054 -0.00054 -3.03753 D20 -3.05888 0.00000 0.00000 -0.00048 -0.00048 -3.05936 D21 1.09150 0.00000 0.00000 -0.00045 -0.00045 1.09105 D22 -2.95147 0.00000 0.00000 0.00021 0.00021 -2.95126 D23 0.60381 0.00000 0.00000 0.00038 0.00038 0.60419 D24 -1.04297 0.00000 0.00000 -0.00012 -0.00012 -1.04308 D25 0.01119 0.00000 0.00000 0.00003 0.00003 0.01123 D26 -2.71671 0.00000 0.00000 0.00020 0.00020 -2.71651 D27 1.91969 0.00000 0.00000 -0.00029 -0.00029 1.91940 D28 1.07590 -0.00001 0.00000 -0.00044 -0.00044 1.07546 D29 -3.08139 -0.00001 0.00000 -0.00052 -0.00052 -3.08191 D30 0.90498 0.00000 0.00000 -0.00023 -0.00023 0.90475 D31 3.03783 0.00000 0.00000 -0.00031 -0.00031 3.03753 D32 3.05979 0.00000 0.00000 -0.00043 -0.00043 3.05936 D33 -1.09054 0.00000 0.00000 -0.00050 -0.00050 -1.09105 D34 -0.00037 -0.00001 0.00000 0.00037 0.00037 0.00000 D35 0.45619 -0.00001 0.00000 0.00015 0.00015 0.45633 D36 -1.80096 -0.00001 0.00000 0.00019 0.00019 -1.80077 D37 1.78546 -0.00001 0.00000 0.00016 0.00016 1.78562 D38 -0.45670 -0.00001 0.00000 0.00037 0.00037 -0.45633 D39 -0.00014 -0.00001 0.00000 0.00014 0.00014 0.00000 D40 -2.25729 -0.00001 0.00000 0.00019 0.00019 -2.25710 D41 1.32913 -0.00001 0.00000 0.00016 0.00016 1.32929 D42 -1.78593 -0.00001 0.00000 0.00031 0.00031 -1.78562 D43 -1.32938 -0.00001 0.00000 0.00009 0.00009 -1.32929 D44 2.69666 0.00000 0.00000 0.00014 0.00014 2.69679 D45 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D46 1.80022 0.00000 0.00000 0.00055 0.00055 1.80077 D47 2.25678 -0.00001 0.00000 0.00033 0.00033 2.25710 D48 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D49 -2.69714 0.00000 0.00000 0.00034 0.00034 -2.69679 D50 0.61158 0.00002 0.00000 0.00050 0.00050 0.61208 D51 -1.48417 0.00001 0.00000 0.00002 0.00002 -1.48415 D52 2.08201 0.00001 0.00000 0.00022 0.00022 2.08223 D53 -0.61260 0.00002 0.00000 0.00053 0.00053 -0.61208 D54 1.48405 0.00001 0.00000 0.00010 0.00010 1.48415 D55 -2.08232 0.00000 0.00000 0.00009 0.00009 -2.08223 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-6.176865D-08 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(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3975 -DE/DX = 0.0 ! ! R4 R(1,15) 2.7654 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R8 R(2,15) 2.4018 -DE/DX = 0.0 ! ! R9 R(5,12) 2.3684 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3818 -DE/DX = 0.0 ! ! R11 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R12 R(6,14) 2.7649 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R14 R(7,10) 1.1007 -DE/DX = 0.0 ! ! R15 R(7,11) 2.1192 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4021 -DE/DX = 0.0 ! ! R17 R(10,11) 2.3682 -DE/DX = 0.0 ! ! R18 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R19 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0996 -DE/DX = 0.0 ! ! R22 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6408 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.1946 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.3889 -DE/DX = 0.0 ! ! A4 A(3,1,15) 99.8728 -DE/DX = 0.0 ! ! A5 A(6,1,15) 101.33 -DE/DX = 0.0 ! ! A6 A(1,2,4) 119.9982 -DE/DX = 0.0 ! ! A7 A(1,2,5) 121.2548 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.3494 -DE/DX = 0.0 ! ! A9 A(4,2,5) 114.7365 -DE/DX = 0.0 ! ! A10 A(4,2,12) 101.6458 -DE/DX = 0.0 ! ! A11 A(4,2,15) 84.7207 -DE/DX = 0.0 ! ! A12 A(5,2,15) 115.4315 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.1782 -DE/DX = 0.0 ! ! A14 A(1,6,8) 118.3954 -DE/DX = 0.0 ! ! A15 A(1,6,14) 101.3061 -DE/DX = 0.0 ! ! A16 A(7,6,8) 119.6504 -DE/DX = 0.0 ! ! A17 A(8,6,14) 99.8676 -DE/DX = 0.0 ! ! A18 A(6,7,9) 120.0034 -DE/DX = 0.0 ! ! A19 A(6,7,10) 121.2395 -DE/DX = 0.0 ! ! A20 A(6,7,11) 99.3506 -DE/DX = 0.0 ! ! A21 A(9,7,10) 114.7486 -DE/DX = 0.0 ! ! A22 A(9,7,11) 101.646 -DE/DX = 0.0 ! ! A23 A(9,7,14) 84.7512 -DE/DX = 0.0 ! ! A24 A(10,7,14) 115.431 -DE/DX = 0.0 ! ! A25 A(7,11,12) 109.9393 -DE/DX = 0.0 ! ! A26 A(7,11,13) 90.1727 -DE/DX = 0.0 ! ! A27 A(10,11,12) 98.6259 -DE/DX = 0.0 ! ! A28 A(10,11,13) 73.7507 -DE/DX = 0.0 ! ! A29 A(10,11,14) 117.8731 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.9968 -DE/DX = 0.0 ! ! A31 A(12,11,14) 119.9942 -DE/DX = 0.0 ! ! A32 A(13,11,14) 115.2918 -DE/DX = 0.0 ! ! A33 A(2,12,11) 109.9468 -DE/DX = 0.0 ! ! A34 A(2,12,16) 90.1839 -DE/DX = 0.0 ! ! A35 A(5,12,11) 98.6592 -DE/DX = 0.0 ! ! A36 A(5,12,15) 117.8458 -DE/DX = 0.0 ! ! A37 A(5,12,16) 73.7366 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.0246 -DE/DX = 0.0 ! ! A39 A(11,12,16) 119.9885 -DE/DX = 0.0 ! ! A40 A(15,12,16) 115.2662 -DE/DX = 0.0 ! ! A41 A(6,14,11) 75.6999 -DE/DX = 0.0 ! ! A42 A(1,15,12) 75.682 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.6556 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 155.6332 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -110.0016 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 169.0933 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -34.6178 -DE/DX = 0.0 ! ! D6 D(6,1,2,12) 59.7473 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -169.8742 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -62.011 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 169.8728 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -0.0005 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 107.8628 -DE/DX = 0.0 ! ! D13 D(15,1,6,7) 61.9907 -DE/DX = 0.0 ! ! D14 D(15,1,6,8) -107.8826 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) -0.0194 -DE/DX = 0.0 ! ! D16 D(3,1,15,12) 176.6003 -DE/DX = 0.0 ! ! D17 D(6,1,15,12) -61.5924 -DE/DX = 0.0 ! ! D18 D(1,2,12,11) -51.8054 -DE/DX = 0.0 ! ! D19 D(1,2,12,16) -174.0065 -DE/DX = 0.0 ! ! D20 D(4,2,12,11) -175.2608 -DE/DX = 0.0 ! ! D21 D(4,2,12,16) 62.5381 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) -169.1067 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) 34.5958 -DE/DX = 0.0 ! ! D24 D(1,6,7,11) -59.7577 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 0.6414 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) -155.6561 -DE/DX = 0.0 ! ! D27 D(8,6,7,11) 109.9904 -DE/DX = 0.0 ! ! D28 D(1,6,14,11) 61.6445 -DE/DX = 0.0 ! ! D29 D(8,6,14,11) -176.5509 -DE/DX = 0.0 ! ! D30 D(6,7,11,12) 51.8514 -DE/DX = 0.0 ! ! D31 D(6,7,11,13) 174.055 -DE/DX = 0.0 ! ! D32 D(9,7,11,12) 175.3129 -DE/DX = 0.0 ! ! D33 D(9,7,11,13) -62.4836 -DE/DX = 0.0 ! ! D34 D(7,11,12,2) -0.0211 -DE/DX = 0.0 ! ! D35 D(7,11,12,5) 26.1376 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) -103.1876 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 102.2992 -DE/DX = 0.0 ! ! D38 D(10,11,12,2) -26.167 -DE/DX = 0.0 ! ! D39 D(10,11,12,5) -0.0083 -DE/DX = 0.0 ! ! D40 D(10,11,12,15) -129.3334 -DE/DX = 0.0 ! ! D41 D(10,11,12,16) 76.1533 -DE/DX = 0.0 ! ! D42 D(13,11,12,2) -102.3265 -DE/DX = 0.0 ! ! D43 D(13,11,12,5) -76.1678 -DE/DX = 0.0 ! ! D44 D(13,11,12,15) 154.5071 -DE/DX = 0.0 ! ! D45 D(13,11,12,16) -0.0062 -DE/DX = 0.0 ! ! D46 D(14,11,12,2) 103.1452 -DE/DX = 0.0 ! ! D47 D(14,11,12,5) 129.3039 -DE/DX = 0.0 ! ! D48 D(14,11,12,15) -0.0212 -DE/DX = 0.0 ! ! D49 D(14,11,12,16) -154.5345 -DE/DX = 0.0 ! ! D50 D(10,11,14,6) 35.0409 -DE/DX = 0.0 ! ! D51 D(12,11,14,6) -85.0367 -DE/DX = 0.0 ! ! D52 D(13,11,14,6) 119.2905 -DE/DX = 0.0 ! ! D53 D(5,12,15,1) -35.0997 -DE/DX = 0.0 ! ! D54 D(11,12,15,1) 85.0299 -DE/DX = 0.0 ! ! 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POINCARE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 17 11:26:00 2011.