Entering Link 1 = C:\G09W\l1.exe PID= 2104. 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 08-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\Exercise\transition_thir dopt_am1_new.chk --------------------------------------------- # opt=(ts,modredundant) am1 geom=connectivity --------------------------------------------- 1/5=1,14=-1,18=120,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,14=-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; --------------------------- transition_thirdopt_am1_new --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.24208 -0.71139 -0.29497 H 1.80646 -1.2126 -1.09826 C 1.24207 0.71142 -0.29499 H 1.80642 1.21262 -1.09831 C 0.42626 -1.42989 0.52042 H 0.31288 -2.51515 0.39264 H 0.05452 -1.03833 1.47883 C 0.42622 1.42992 0.52038 H 0.05451 1.03838 1.47881 H 0.31281 2.51517 0.39257 C -1.49142 -0.67864 -0.25299 H -1.96505 -1.25123 0.55754 H -1.2699 -1.24971 -1.16563 C -1.49146 0.67859 -0.25291 H -1.96512 1.25105 0.5577 H -1.27002 1.24978 -1.16549 The following ModRedundant input section has been read: B 8 14 D B 5 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 estimate D2E/DX2 ! ! R2 R(1,3) 1.4228 estimate D2E/DX2 ! ! R3 R(1,5) 1.3589 estimate D2E/DX2 ! ! R4 R(3,4) 1.1023 estimate D2E/DX2 ! ! R5 R(3,8) 1.3589 estimate D2E/DX2 ! ! R6 R(5,6) 1.0986 estimate D2E/DX2 ! ! R7 R(5,7) 1.1 estimate D2E/DX2 ! ! R8 R(5,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(8,9) 1.1 estimate D2E/DX2 ! ! R10 R(8,10) 1.0986 estimate D2E/DX2 ! ! R11 R(8,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! R13 R(11,13) 1.0991 estimate D2E/DX2 ! ! R14 R(11,14) 1.3572 estimate D2E/DX2 ! ! R15 R(14,15) 1.0996 estimate D2E/DX2 ! ! R16 R(14,16) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.0458 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2812 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.9193 estimate D2E/DX2 ! ! A4 A(1,3,4) 117.0458 estimate D2E/DX2 ! ! A5 A(1,3,8) 121.9193 estimate D2E/DX2 ! ! A6 A(4,3,8) 120.2812 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.9615 estimate D2E/DX2 ! ! A8 A(1,5,7) 122.511 estimate D2E/DX2 ! ! A9 A(1,5,11) 97.5749 estimate D2E/DX2 ! ! A10 A(6,5,7) 114.7134 estimate D2E/DX2 ! ! A11 A(6,5,11) 101.9161 estimate D2E/DX2 ! ! A12 A(7,5,11) 83.6945 estimate D2E/DX2 ! ! A13 A(3,8,9) 122.5109 estimate D2E/DX2 ! ! A14 A(3,8,10) 120.9616 estimate D2E/DX2 ! ! A15 A(3,8,14) 97.5765 estimate D2E/DX2 ! ! A16 A(9,8,10) 114.7133 estimate D2E/DX2 ! ! A17 A(9,8,14) 83.6931 estimate D2E/DX2 ! ! A18 A(10,8,14) 101.9161 estimate D2E/DX2 ! ! A19 A(5,11,12) 86.4749 estimate D2E/DX2 ! ! A20 A(5,11,13) 86.4916 estimate D2E/DX2 ! ! A21 A(5,11,14) 109.9675 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.3595 estimate D2E/DX2 ! ! A23 A(12,11,14) 121.3768 estimate D2E/DX2 ! ! A24 A(13,11,14) 121.3064 estimate D2E/DX2 ! ! A25 A(8,14,11) 109.9684 estimate D2E/DX2 ! ! A26 A(8,14,15) 86.4779 estimate D2E/DX2 ! ! A27 A(8,14,16) 86.4881 estimate D2E/DX2 ! ! A28 A(11,14,15) 121.3765 estimate D2E/DX2 ! ! A29 A(11,14,16) 121.3067 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.3595 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0007 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 170.0747 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -170.0736 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0005 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -0.1897 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 163.6574 estimate D2E/DX2 ! ! D7 D(2,1,5,11) -109.0154 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 169.57 estimate D2E/DX2 ! ! D9 D(3,1,5,7) -26.5829 estimate D2E/DX2 ! ! D10 D(3,1,5,11) 60.7443 estimate D2E/DX2 ! ! D11 D(1,3,8,9) 26.5836 estimate D2E/DX2 ! ! D12 D(1,3,8,10) -169.5698 estimate D2E/DX2 ! ! D13 D(1,3,8,14) -60.743 estimate D2E/DX2 ! ! D14 D(4,3,8,9) -163.657 estimate D2E/DX2 ! ! D15 D(4,3,8,10) 0.1897 estimate D2E/DX2 ! ! D16 D(4,3,8,14) 109.0165 estimate D2E/DX2 ! ! D17 D(1,5,11,12) -174.1771 estimate D2E/DX2 ! ! D18 D(1,5,11,13) 70.1209 estimate D2E/DX2 ! ! D19 D(1,5,11,14) -51.9935 estimate D2E/DX2 ! ! D20 D(6,5,11,12) 61.8719 estimate D2E/DX2 ! ! D21 D(6,5,11,13) -53.8301 estimate D2E/DX2 ! ! D22 D(6,5,11,14) -175.9446 estimate D2E/DX2 ! ! D23 D(7,5,11,12) -52.1177 estimate D2E/DX2 ! ! D24 D(7,5,11,13) -167.8197 estimate D2E/DX2 ! ! D25 D(7,5,11,14) 70.0659 estimate D2E/DX2 ! ! D26 D(3,8,14,11) 51.9836 estimate D2E/DX2 ! ! D27 D(3,8,14,15) 174.168 estimate D2E/DX2 ! ! D28 D(3,8,14,16) -70.1299 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -70.0756 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 52.1089 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 167.811 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 175.9352 estimate D2E/DX2 ! ! D33 D(10,8,14,15) -61.8803 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 53.8218 estimate D2E/DX2 ! ! D35 D(5,11,14,8) 0.0058 estimate D2E/DX2 ! ! D36 D(5,11,14,15) -98.3328 estimate D2E/DX2 ! ! D37 D(5,11,14,16) 98.3254 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 98.3402 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 0.0016 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -163.3402 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -98.3176 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 163.3438 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 0.002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242085 -0.711394 -0.294971 2 1 0 1.806457 -1.212605 -1.098260 3 6 0 1.242066 0.711418 -0.294994 4 1 0 1.806416 1.212618 -1.098305 5 6 0 0.426256 -1.429887 0.520417 6 1 0 0.312877 -2.515147 0.392640 7 1 0 0.054516 -1.038332 1.478827 8 6 0 0.426225 1.429916 0.520379 9 1 0 0.054511 1.038384 1.478809 10 1 0 0.312811 2.515168 0.392567 11 6 0 -1.491417 -0.678637 -0.252987 12 1 0 -1.965054 -1.251228 0.557542 13 1 0 -1.269900 -1.249707 -1.165626 14 6 0 -1.491464 0.678588 -0.252911 15 1 0 -1.965119 1.251050 0.557697 16 1 0 -1.270019 1.249778 -1.165493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102271 0.000000 3 C 1.422811 2.160009 0.000000 4 H 2.160008 2.425223 1.102271 0.000000 5 C 1.358922 2.138290 2.432206 3.392335 0.000000 6 H 2.142374 2.479956 3.427383 4.283668 1.098623 7 H 2.159530 3.121065 2.760134 3.844156 1.100025 8 C 2.432207 3.392337 1.358922 2.138290 2.859803 9 H 2.760135 3.844158 2.159530 3.121065 2.673774 10 H 3.427384 4.283671 2.142375 2.479958 3.948757 11 C 2.734020 3.446097 3.066912 3.894498 2.200000 12 H 3.362133 4.119159 3.855439 4.799620 2.398262 13 H 2.712543 3.077319 3.303632 3.940977 2.398365 14 C 3.066938 3.894549 2.734051 3.446141 2.953194 15 H 3.855436 4.799643 3.362190 4.119259 3.592699 16 H 3.303735 3.941136 2.712595 3.077393 3.591692 6 7 8 9 10 6 H 0.000000 7 H 1.851360 0.000000 8 C 3.948758 2.673768 0.000000 9 H 3.724795 2.076716 1.100025 0.000000 10 H 5.030316 3.724788 1.098623 1.851360 0.000000 11 C 2.654256 2.349141 2.953209 2.887416 3.724564 12 H 2.610297 2.229967 3.592788 3.188996 4.404728 13 H 2.556309 2.965112 3.591634 3.739313 4.371182 14 C 3.724557 2.887349 2.200000 2.349116 2.654257 15 H 4.404628 3.188836 2.398314 2.229929 2.610408 16 H 4.371270 3.739287 2.398303 2.965029 2.556192 11 12 13 14 15 11 C 0.000000 12 H 1.099613 0.000000 13 H 1.099136 1.858103 0.000000 14 C 1.357225 2.145999 2.144868 0.000000 15 H 2.145995 2.502278 3.115599 1.099612 0.000000 16 H 2.144871 3.115598 2.499485 1.099137 1.858104 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 1.242085 -0.711393 -0.294971 2 1 0 1.806457 -1.212605 -1.098260 3 6 0 1.242066 0.711418 -0.294994 4 1 0 1.806416 1.212618 -1.098305 5 6 0 0.426256 -1.429887 0.520417 6 1 0 0.312877 -2.515147 0.392640 7 1 0 0.054516 -1.038332 1.478827 8 6 0 0.426225 1.429916 0.520379 9 1 0 0.054511 1.038384 1.478809 10 1 0 0.312811 2.515168 0.392567 11 6 0 -1.491417 -0.678638 -0.252987 12 1 0 -1.965054 -1.251228 0.557542 13 1 0 -1.269900 -1.249707 -1.165626 14 6 0 -1.491464 0.678588 -0.252911 15 1 0 -1.965119 1.251049 0.557697 16 1 0 -1.270019 1.249778 -1.165493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3189469 3.7949840 2.4171795 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 141.9694231218 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) = 0.107453883459 A.U. after 13 cycles Convg = 0.7484D-08 -V/T = 1.0050 ********************************************************************** 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 -- -1.36488 -1.17896 -1.11580 -0.88815 -0.80712 Alpha occ. eigenvalues -- -0.68740 -0.62037 -0.58470 -0.53728 -0.51325 Alpha occ. eigenvalues -- -0.50276 -0.46205 -0.45511 -0.43829 -0.42430 Alpha occ. eigenvalues -- -0.33276 -0.32738 Alpha virt. eigenvalues -- 0.02106 0.04185 0.10181 0.15064 0.15443 Alpha virt. eigenvalues -- 0.15578 0.16172 0.16757 0.16922 0.18909 Alpha virt. eigenvalues -- 0.19081 0.19143 0.20779 0.20780 0.21366 Alpha virt. eigenvalues -- 0.21643 0.22296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159992 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159994 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.176926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894273 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.886979 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.176925 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886978 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893227 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888883 0.000000 0.000000 0.000000 14 C 0.000000 4.221283 0.000000 0.000000 15 H 0.000000 0.000000 0.893230 0.000000 16 H 0.000000 0.000000 0.000000 0.888881 Mulliken atomic charges: 1 1 C -0.159992 2 H 0.121561 3 C -0.159994 4 H 0.121561 5 C -0.176926 6 H 0.105727 7 H 0.113021 8 C -0.176925 9 H 0.113022 10 H 0.105727 11 C -0.221278 12 H 0.106773 13 H 0.111117 14 C -0.221283 15 H 0.106770 16 H 0.111119 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038431 3 C -0.038433 5 C 0.041823 8 C 0.041823 11 C -0.003389 14 C -0.003394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3894 Y= 0.0000 Z= 0.1429 Tot= 0.4148 N-N= 1.419694231218D+02 E-N=-2.398431834014D+02 KE=-2.139957957012D+01 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 -0.000004037 0.000143899 -0.000047597 2 1 0.000006096 -0.000038483 0.000003615 3 6 -0.000005077 -0.000143188 -0.000047450 4 1 0.000006140 0.000038510 0.000003775 5 6 0.018719029 -0.007317013 0.007615587 6 1 0.000004683 -0.000015318 -0.000035005 7 1 -0.000035897 0.000003424 -0.000042315 8 6 0.018719831 0.007317173 0.007615736 9 1 -0.000035430 -0.000003348 -0.000042342 10 1 0.000004714 0.000015223 -0.000035095 11 6 -0.018656276 0.007327155 -0.007503390 12 1 -0.000044417 0.000041121 -0.000010000 13 1 0.000010928 0.000008262 0.000019510 14 6 -0.018656829 -0.007327996 -0.007504267 15 1 -0.000044251 -0.000040786 -0.000010067 16 1 0.000010793 -0.000008635 0.000019306 ------------------------------------------------------------------- Cartesian Forces: Max 0.018719831 RMS 0.006191581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021123224 RMS 0.003189008 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072820 RMS(Int)= 0.00014962 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242755 -0.711628 -0.294804 2 1 0 1.807210 -1.212666 -1.098143 3 6 0 1.242219 0.711238 -0.294933 4 1 0 1.806479 1.212549 -1.098238 5 6 0 0.427337 -1.430327 0.520783 6 1 0 0.314210 -2.515627 0.393118 7 1 0 0.055641 -1.038784 1.479215 8 6 0 0.426113 1.429744 0.520295 9 1 0 0.054408 1.038271 1.478752 10 1 0 0.312601 2.514973 0.392372 11 6 0 -1.492522 -0.678247 -0.253322 12 1 0 -1.966304 -1.250800 0.557148 13 1 0 -1.271261 -1.249253 -1.166063 14 6 0 -1.491968 0.678924 -0.253009 15 1 0 -1.965331 1.251488 0.557698 16 1 0 -1.270341 1.250129 -1.165537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102271 0.000000 3 C 1.422866 2.160038 0.000000 4 H 2.160035 2.425215 1.102271 0.000000 5 C 1.358903 2.138305 2.432227 3.392354 0.000000 6 H 2.142392 2.480043 3.427429 4.283726 1.098623 7 H 2.159494 3.121057 2.760099 3.844113 1.100025 8 C 2.432439 3.392506 1.358998 2.138278 2.860071 9 H 2.760401 3.844401 2.159584 3.121058 2.674090 10 H 3.427586 4.283781 2.142437 2.479899 3.949057 11 C 2.735795 3.447834 3.067769 3.895177 2.202435 12 H 3.363716 4.120783 3.856197 4.800238 2.400639 13 H 2.714481 3.079437 3.304538 3.941770 2.400723 14 C 3.068238 3.895759 2.734699 3.446581 2.954898 15 H 3.856474 4.800617 3.362622 4.119489 3.594211 16 H 3.304893 3.942236 2.713174 3.077786 3.593137 6 7 8 9 10 6 H 0.000000 7 H 1.851359 0.000000 8 C 3.949006 2.674025 0.000000 9 H 3.725089 2.077055 1.100025 0.000000 10 H 5.030600 3.725110 1.098623 1.851360 0.000000 11 C 2.656714 2.351272 2.953518 2.887820 3.724520 12 H 2.612937 2.232358 3.593095 3.189431 4.404725 13 H 2.558997 2.966894 3.591922 3.739680 4.371125 14 C 3.726247 2.888982 2.200174 2.349341 2.654065 15 H 4.406194 3.190434 2.398370 2.230055 2.610116 16 H 4.372771 3.740597 2.398385 2.965148 2.555898 11 12 13 14 15 11 C 0.000000 12 H 1.099613 0.000000 13 H 1.099136 1.858103 0.000000 14 C 1.357171 2.145969 2.144818 0.000000 15 H 2.145968 2.502287 3.115572 1.099612 0.000000 16 H 2.144793 3.115550 2.499383 1.099137 1.858104 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 1.246596 -0.704603 -0.295303 2 1 0 1.813603 -1.202340 -1.098898 3 6 0 1.238130 0.718237 -0.295168 4 1 0 1.799354 1.222834 -1.098543 5 6 0 0.435433 -1.427986 0.520387 6 1 0 0.328321 -2.513876 0.392553 7 1 0 0.061839 -1.038697 1.478998 8 6 0 0.418268 1.432033 0.520429 9 1 0 0.049028 1.038319 1.478920 10 1 0 0.298672 2.516637 0.392739 11 6 0 -1.488812 -0.686476 -0.253025 12 1 0 -1.959161 -1.261810 0.557476 13 1 0 -1.264636 -1.256073 -1.165936 14 6 0 -1.495822 0.670676 -0.252461 15 1 0 -1.972134 1.240444 0.558489 16 1 0 -1.277647 1.243276 -1.164946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3183698 3.7917937 2.4158113 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 141.9529538209 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) = 0.107348899167 A.U. after 11 cycles Convg = 0.3807D-08 -V/T = 1.0050 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 -0.000169679 0.000031714 0.000036961 2 1 0.000000338 -0.000036745 0.000000102 3 6 -0.000130739 0.000036713 0.000057534 4 1 0.000002816 0.000034455 -0.000002091 5 6 0.018735674 -0.007253865 0.007519268 6 1 -0.000016365 0.000003633 -0.000046782 7 1 -0.000123321 0.000018257 -0.000117822 8 6 0.018946598 0.007235917 0.007552290 9 1 -0.000057400 -0.000015353 -0.000064316 10 1 0.000004076 0.000011198 -0.000040439 11 6 -0.018605781 0.007415599 -0.007456955 12 1 0.000055903 0.000035116 0.000004912 13 1 0.000091384 -0.000000881 0.000076784 14 6 -0.018745252 -0.007477290 -0.007546637 15 1 -0.000023069 -0.000038256 -0.000000213 16 1 0.000034816 -0.000000211 0.000027404 ------------------------------------------------------------------- Cartesian Forces: Max 0.018946598 RMS 0.006207674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021165565 RMS 0.003173512 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072821 RMS(Int)= 0.00014962 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242238 -0.711213 -0.294911 2 1 0 1.806521 -1.212536 -1.098193 3 6 0 1.242736 0.711652 -0.294827 4 1 0 1.807169 1.212679 -1.098188 5 6 0 0.426145 -1.429715 0.520333 6 1 0 0.312667 -2.514952 0.392444 7 1 0 0.054412 -1.038219 1.478769 8 6 0 0.427305 1.430356 0.520745 9 1 0 0.055637 1.038836 1.479197 10 1 0 0.314145 2.515649 0.393046 11 6 0 -1.491921 -0.678973 -0.253085 12 1 0 -1.965265 -1.251666 0.557542 13 1 0 -1.270223 -1.250058 -1.165670 14 6 0 -1.492569 0.678198 -0.253246 15 1 0 -1.966370 1.250621 0.557304 16 1 0 -1.271379 1.249324 -1.165930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102271 0.000000 3 C 1.422866 2.160035 0.000000 4 H 2.160038 2.425215 1.102271 0.000000 5 C 1.358997 2.138277 2.432439 3.392504 0.000000 6 H 2.142436 2.479896 3.427586 4.283778 1.098623 7 H 2.159584 3.121058 2.760400 3.844400 1.100025 8 C 2.432228 3.392355 1.358904 2.138306 2.860071 9 H 2.760100 3.844114 2.159494 3.121058 2.674031 10 H 3.427430 4.283729 2.142394 2.480046 3.949005 11 C 2.734669 3.446536 3.068213 3.895708 2.200174 12 H 3.362565 4.119388 3.856478 4.800594 2.398318 13 H 2.713122 3.077712 3.304790 3.942077 2.398447 14 C 3.067795 3.895228 2.735825 3.447878 2.953504 15 H 3.856193 4.800262 3.363773 4.120884 3.593006 16 H 3.304641 3.941930 2.714532 3.079511 3.591980 6 7 8 9 10 6 H 0.000000 7 H 1.851361 0.000000 8 C 3.949058 2.674084 0.000000 9 H 3.725118 2.077056 1.100025 0.000000 10 H 5.030601 3.725082 1.098623 1.851358 0.000000 11 C 2.654065 2.349366 2.954913 2.889049 3.726254 12 H 2.610004 2.230093 3.594300 3.190594 4.406294 13 H 2.556015 2.965231 3.593079 3.740623 4.372684 14 C 3.724513 2.887753 2.202435 2.351247 2.656715 15 H 4.404625 3.189271 2.400691 2.232320 2.613048 16 H 4.371213 3.739654 2.400661 2.966812 2.558880 11 12 13 14 15 11 C 0.000000 12 H 1.099613 0.000000 13 H 1.099136 1.858104 0.000000 14 C 1.357171 2.145972 2.144790 0.000000 15 H 2.145965 2.502287 3.115551 1.099612 0.000000 16 H 2.144821 3.115572 2.499383 1.099137 1.858103 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 -1.238148 0.718214 -0.295146 2 1 0 -1.799395 1.222821 -1.098498 3 6 0 -1.246578 -0.704627 -0.295326 4 1 0 -1.813562 -1.202352 -1.098943 5 6 0 -0.418300 1.432005 0.520467 6 1 0 -0.298737 2.516616 0.392812 7 1 0 -0.049033 1.038267 1.478938 8 6 0 -0.435402 -1.428015 0.520348 9 1 0 -0.061835 -1.038749 1.478980 10 1 0 -0.328256 -2.513898 0.392480 11 6 0 1.495776 0.670726 -0.252536 12 1 0 1.972070 1.240622 0.558334 13 1 0 1.277529 1.243205 -1.165080 14 6 0 1.488859 -0.686428 -0.252949 15 1 0 1.959226 -1.261632 0.557631 16 1 0 1.264753 -1.256145 -1.165802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3183698 3.7917937 2.4158112 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 141.9529537122 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) = 0.107348894867 A.U. after 16 cycles Convg = 0.3803D-08 -V/T = 1.0050 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 -0.000129704 -0.000036013 0.000057396 2 1 0.000002773 -0.000034430 -0.000002251 3 6 -0.000170711 -0.000031012 0.000037102 4 1 0.000000381 0.000036770 0.000000260 5 6 0.018945801 -0.007235742 0.007552139 6 1 0.000004044 -0.000011293 -0.000040350 7 1 -0.000057865 0.000015428 -0.000064291 8 6 0.018736466 0.007254032 0.007519427 9 1 -0.000122860 -0.000018188 -0.000117849 10 1 -0.000016333 -0.000003728 -0.000046871 11 6 -0.018744707 0.007476441 -0.007545758 12 1 -0.000023232 0.000038590 -0.000000145 13 1 0.000034948 -0.000000160 0.000027607 14 6 -0.018606323 -0.007416432 -0.007457845 15 1 0.000056056 -0.000034775 0.000004840 16 1 0.000091265 0.000000511 0.000076589 ------------------------------------------------------------------- Cartesian Forces: Max 0.018945801 RMS 0.006207672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021164702 RMS 0.003173510 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00799 0.00975 0.01546 0.02226 0.02468 Eigenvalues --- 0.02634 0.03387 0.04249 0.05019 0.05172 Eigenvalues --- 0.05486 0.06045 0.06681 0.06733 0.07524 Eigenvalues --- 0.08226 0.08406 0.08423 0.08828 0.09476 Eigenvalues --- 0.09588 0.10228 0.11270 0.15717 0.15836 Eigenvalues --- 0.19872 0.20202 0.20729 0.33432 0.33432 Eigenvalues --- 0.33685 0.33693 0.33736 0.33738 0.33788 Eigenvalues --- 0.33795 0.33839 0.33842 0.39849 0.48981 Eigenvalues --- 0.50393 0.54713 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D42 D11 1 0.56602 0.54525 -0.22112 0.22086 -0.20697 D9 D14 D6 D37 A17 1 0.20102 -0.16232 0.16009 -0.11211 -0.11140 RFO step: Lambda0=2.015694631D-02 Lambda=-3.62292030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.02472724 RMS(Int)= 0.00130072 Iteration 2 RMS(Cart)= 0.00097319 RMS(Int)= 0.00076044 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00076044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08299 0.00002 0.00000 0.00008 0.00008 2.08307 R2 2.68872 0.00079 0.00000 -0.01769 -0.01768 2.67104 R3 2.56799 0.00050 0.00000 0.02574 0.02575 2.59374 R4 2.08299 0.00002 0.00000 0.00008 0.00008 2.08307 R5 2.56799 0.00050 0.00000 0.02553 0.02553 2.59352 R6 2.07610 0.00002 0.00000 0.00232 0.00232 2.07841 R7 2.07875 -0.00002 0.00000 0.00476 0.00476 2.08350 R8 4.15740 0.02112 0.00000 -0.19345 -0.19345 3.96395 R9 2.07875 -0.00002 0.00000 0.00473 0.00473 2.08348 R10 2.07610 0.00002 0.00000 0.00231 0.00231 2.07840 R11 4.15740 0.02112 0.00000 -0.17870 -0.17870 3.97869 R12 2.07797 -0.00001 0.00000 0.00368 0.00368 2.08165 R13 2.07707 -0.00002 0.00000 0.00298 0.00298 2.08004 R14 2.56478 -0.00094 0.00000 0.02449 0.02448 2.58926 R15 2.07797 -0.00001 0.00000 0.00365 0.00365 2.08162 R16 2.07707 -0.00002 0.00000 0.00295 0.00295 2.08002 A1 2.04284 -0.00023 0.00000 0.00210 0.00235 2.04519 A2 2.09930 -0.00037 0.00000 0.00028 0.00052 2.09982 A3 2.12789 0.00067 0.00000 -0.00529 -0.00595 2.12194 A4 2.04283 -0.00023 0.00000 0.00217 0.00241 2.04524 A5 2.12789 0.00067 0.00000 -0.00588 -0.00656 2.12133 A6 2.09930 -0.00037 0.00000 0.00043 0.00065 2.09996 A7 2.11118 0.00019 0.00000 -0.00616 -0.00732 2.10386 A8 2.13822 -0.00023 0.00000 -0.01180 -0.01422 2.12400 A9 1.70300 0.00048 0.00000 0.02401 0.02408 1.72708 A10 2.00213 0.00001 0.00000 -0.00857 -0.01052 1.99160 A11 1.77877 -0.00058 0.00000 0.01773 0.01784 1.79661 A12 1.46074 0.00016 0.00000 0.05644 0.05676 1.51750 A13 2.13822 -0.00023 0.00000 -0.01179 -0.01412 2.12410 A14 2.11118 0.00019 0.00000 -0.00579 -0.00689 2.10429 A15 1.70303 0.00048 0.00000 0.02163 0.02168 1.72471 A16 2.00212 0.00001 0.00000 -0.00846 -0.01040 1.99173 A17 1.46072 0.00016 0.00000 0.05624 0.05655 1.51727 A18 1.77877 -0.00058 0.00000 0.01873 0.01883 1.79760 A19 1.50927 0.00053 0.00000 0.04498 0.04521 1.55448 A20 1.50956 0.00049 0.00000 0.04431 0.04457 1.55413 A21 1.91930 -0.00118 0.00000 0.01169 0.01182 1.93112 A22 2.01340 0.00001 0.00000 -0.00976 -0.01244 2.00096 A23 2.11843 0.00027 0.00000 -0.00896 -0.01044 2.10799 A24 2.11720 -0.00021 0.00000 -0.00960 -0.01135 2.10585 A25 1.91931 -0.00118 0.00000 0.01072 0.01084 1.93015 A26 1.50932 0.00053 0.00000 0.04556 0.04578 1.55510 A27 1.50950 0.00049 0.00000 0.04426 0.04453 1.55403 A28 2.11842 0.00027 0.00000 -0.00870 -0.01017 2.10825 A29 2.11720 -0.00021 0.00000 -0.00966 -0.01138 2.10582 A30 2.01340 0.00001 0.00000 -0.00980 -0.01248 2.00093 D1 0.00001 0.00000 0.00000 0.00222 0.00222 0.00223 D2 2.96836 0.00040 0.00000 -0.01916 -0.01912 2.94924 D3 -2.96834 -0.00040 0.00000 0.02116 0.02112 -2.94722 D4 0.00001 0.00000 0.00000 -0.00021 -0.00022 -0.00021 D5 -0.00331 0.00006 0.00000 0.02765 0.02737 0.02406 D6 2.85636 -0.00010 0.00000 -0.08923 -0.08878 2.76758 D7 -1.90268 0.00037 0.00000 -0.00810 -0.00820 -1.91088 D8 2.95955 0.00049 0.00000 0.00826 0.00803 2.96758 D9 -0.46396 0.00034 0.00000 -0.10862 -0.10812 -0.57208 D10 1.06019 0.00080 0.00000 -0.02749 -0.02754 1.03265 D11 0.46397 -0.00034 0.00000 0.11098 0.11049 0.57446 D12 -2.95955 -0.00049 0.00000 -0.00388 -0.00366 -2.96321 D13 -1.06016 -0.00080 0.00000 0.03159 0.03164 -1.02853 D14 -2.85635 0.00010 0.00000 0.08907 0.08863 -2.76773 D15 0.00331 -0.00006 0.00000 -0.02579 -0.02552 -0.02221 D16 1.90270 -0.00037 0.00000 0.00968 0.00977 1.91247 D17 -3.03996 0.00020 0.00000 0.00105 0.00115 -3.03881 D18 1.22384 0.00029 0.00000 0.01961 0.01915 1.24299 D19 -0.90746 0.00051 0.00000 0.01081 0.01079 -0.89667 D20 1.07987 0.00001 0.00000 -0.00601 -0.00556 1.07431 D21 -0.93951 0.00010 0.00000 0.01256 0.01244 -0.92708 D22 -3.07081 0.00032 0.00000 0.00375 0.00407 -3.06674 D23 -0.90962 -0.00004 0.00000 -0.00701 -0.00656 -0.91618 D24 -2.92901 0.00005 0.00000 0.01156 0.01144 -2.91757 D25 1.22288 0.00027 0.00000 0.00275 0.00308 1.22596 D26 0.90728 -0.00051 0.00000 -0.01221 -0.01221 0.89507 D27 3.03981 -0.00020 0.00000 -0.00212 -0.00225 3.03756 D28 -1.22400 -0.00029 0.00000 -0.02075 -0.02029 -1.24429 D29 -1.22305 -0.00026 0.00000 -0.00419 -0.00449 -1.22754 D30 0.90947 0.00004 0.00000 0.00589 0.00547 0.91494 D31 2.92885 -0.00005 0.00000 -0.01273 -0.01258 2.91628 D32 3.07065 -0.00031 0.00000 -0.00527 -0.00561 3.06504 D33 -1.08001 -0.00001 0.00000 0.00481 0.00435 -1.07566 D34 0.93937 -0.00010 0.00000 -0.01381 -0.01370 0.92567 D35 0.00010 0.00000 0.00000 0.00067 0.00067 0.00077 D36 -1.71623 0.00001 0.00000 -0.05980 -0.05961 -1.77584 D37 1.71610 -0.00027 0.00000 0.05902 0.05870 1.77480 D38 1.71636 -0.00001 0.00000 0.06096 0.06077 1.77713 D39 0.00003 0.00000 0.00000 0.00049 0.00049 0.00051 D40 -2.85082 -0.00028 0.00000 0.11930 0.11879 -2.73203 D41 -1.71597 0.00027 0.00000 -0.05842 -0.05809 -1.77406 D42 2.85089 0.00028 0.00000 -0.11889 -0.11838 2.73251 D43 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00003 Item Value Threshold Converged? Maximum Force 0.021123 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.098766 0.001800 NO RMS Displacement 0.024794 0.001200 NO Predicted change in Energy= 7.763008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239580 -0.706105 -0.296755 2 1 0 1.815046 -1.210176 -1.090385 3 6 0 1.241985 0.707348 -0.295968 4 1 0 1.817379 1.210399 -1.090296 5 6 0 0.383109 -1.423847 0.500230 6 1 0 0.278492 -2.511081 0.371216 7 1 0 0.067006 -1.055280 1.490097 8 6 0 0.387540 1.426338 0.501873 9 1 0 0.071825 1.058315 1.492053 10 1 0 0.282787 2.513467 0.372131 11 6 0 -1.439152 -0.686540 -0.231753 12 1 0 -1.963184 -1.250910 0.555846 13 1 0 -1.270689 -1.247548 -1.163664 14 6 0 -1.440871 0.683638 -0.231722 15 1 0 -1.965825 1.246896 0.556039 16 1 0 -1.273783 1.245069 -1.163609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102315 0.000000 3 C 1.413455 2.153230 0.000000 4 H 2.153264 2.420577 1.102314 0.000000 5 C 1.372546 2.150851 2.431788 3.395020 0.000000 6 H 2.151236 2.487897 3.425163 4.284111 1.099849 7 H 2.165570 3.120661 2.770823 3.854288 1.102542 8 C 2.431274 3.394741 1.372433 2.150831 2.850189 9 H 2.770679 3.854070 2.165518 3.120675 2.691047 10 H 3.424690 4.283957 2.151391 2.488303 3.940674 11 C 2.679592 3.406061 3.022506 3.865290 2.097631 12 H 3.358785 4.121500 3.851425 4.802134 2.353315 13 H 2.710377 3.086831 3.299705 3.947538 2.352589 14 C 3.020005 3.863267 2.683730 3.410399 2.881692 15 H 3.849167 4.800302 3.362599 4.126061 3.557172 16 H 3.297803 3.946448 2.714965 3.092226 3.554823 6 7 8 9 10 6 H 0.000000 7 H 1.848237 0.000000 8 C 3.941096 2.690308 0.000000 9 H 3.746942 2.113601 1.102530 0.000000 10 H 5.024550 3.745979 1.099843 1.848295 0.000000 11 C 2.577368 2.317164 2.887778 2.880812 3.683720 12 H 2.578223 2.243383 3.563211 3.217183 4.387331 13 H 2.520384 2.978060 3.559973 3.764596 4.349390 14 C 3.677767 2.874402 2.105434 2.323797 2.585326 15 H 4.381040 3.210121 2.360817 2.250267 2.587330 16 H 4.344411 3.759185 2.359382 2.982964 2.527893 11 12 13 14 15 11 C 0.000000 12 H 1.101561 0.000000 13 H 1.100712 1.853719 0.000000 14 C 1.370178 2.153033 2.151036 0.000000 15 H 2.153178 2.497808 3.108511 1.101546 0.000000 16 H 2.151003 3.108330 2.492619 1.100698 1.853676 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 -1.216250 0.751094 -0.273906 2 1 0 -1.787199 1.276929 -1.056602 3 6 0 -1.269963 -0.661341 -0.274313 4 1 0 -1.877422 -1.141965 -1.058591 5 6 0 -0.320102 1.436063 0.508154 6 1 0 -0.178411 2.518980 0.378229 7 1 0 0.000142 1.054754 1.491844 8 6 0 -0.427993 -1.412083 0.507380 9 1 0 -0.081385 -1.057274 1.492035 10 1 0 -0.365132 -2.502098 0.374820 11 6 0 1.460740 0.634233 -0.257174 12 1 0 2.018984 1.178010 0.521354 13 1 0 1.296044 1.202410 -1.185408 14 6 0 1.412706 -0.735103 -0.258374 15 1 0 1.930928 -1.318245 0.519311 16 1 0 1.208627 -1.288675 -1.187592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3526911 3.9480949 2.4739647 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 142.5380867595 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) = 0.112888480850 A.U. after 14 cycles Convg = 0.5268D-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 0.004371392 0.014916404 -0.004024966 2 1 0.000083437 -0.000676148 0.000964700 3 6 0.003740695 -0.014928649 -0.004108392 4 1 0.000131658 0.000673764 0.000992034 5 6 0.002513222 -0.003147478 0.007628523 6 1 -0.000017851 0.000467897 -0.000812939 7 1 0.002293193 -0.000133034 0.000633356 8 6 0.002253805 0.003106426 0.007452911 9 1 0.002041018 0.000097362 0.000399907 10 1 -0.000054784 -0.000545832 -0.000821048 11 6 -0.005594516 -0.010926016 -0.002763618 12 1 -0.001639253 0.001131768 -0.000432034 13 1 -0.001762442 0.000911066 -0.001125143 14 6 -0.005499365 0.011080492 -0.002638621 15 1 -0.001330125 -0.001138028 -0.000405846 16 1 -0.001530084 -0.000889993 -0.000938823 ------------------------------------------------------------------- Cartesian Forces: Max 0.014928649 RMS 0.004577692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011958601 RMS 0.002497403 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04908 0.01013 0.01570 0.02229 0.02476 Eigenvalues --- 0.02642 0.03517 0.04218 0.05191 0.05292 Eigenvalues --- 0.05358 0.05905 0.06828 0.06859 0.07710 Eigenvalues --- 0.08165 0.08399 0.08444 0.08769 0.09548 Eigenvalues --- 0.09854 0.10239 0.11414 0.15646 0.15791 Eigenvalues --- 0.19951 0.20176 0.20952 0.33432 0.33432 Eigenvalues --- 0.33685 0.33692 0.33736 0.33738 0.33788 Eigenvalues --- 0.33795 0.33839 0.33841 0.39254 0.48829 Eigenvalues --- 0.50328 0.54292 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D42 D11 1 0.54779 0.54165 -0.21499 0.21478 -0.19403 D9 D6 D14 A12 A17 1 0.19337 0.16751 -0.16743 -0.12149 -0.12099 RFO step: Lambda0=2.598534723D-04 Lambda=-2.17108923D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01951676 RMS(Int)= 0.00023857 Iteration 2 RMS(Cart)= 0.00019635 RMS(Int)= 0.00015800 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08307 -0.00034 0.00000 -0.00127 -0.00127 2.08181 R2 2.67104 -0.01196 0.00000 -0.03587 -0.03583 2.63521 R3 2.59374 0.00567 0.00000 0.01163 0.01164 2.60538 R4 2.08307 -0.00034 0.00000 -0.00125 -0.00125 2.08182 R5 2.59352 0.00551 0.00000 0.01134 0.01137 2.60489 R6 2.07841 -0.00037 0.00000 -0.00140 -0.00140 2.07702 R7 2.08350 -0.00013 0.00000 -0.00060 -0.00060 2.08290 R8 3.96395 0.00955 0.00000 0.01208 0.01206 3.97601 R9 2.08348 -0.00026 0.00000 -0.00101 -0.00101 2.08247 R10 2.07840 -0.00044 0.00000 -0.00163 -0.00163 2.07677 R11 3.97869 0.00874 0.00000 0.00848 0.00848 3.98717 R12 2.08165 -0.00011 0.00000 -0.00050 -0.00050 2.08115 R13 2.08004 0.00022 0.00000 0.00071 0.00071 2.08075 R14 2.58926 0.00941 0.00000 0.02193 0.02189 2.61115 R15 2.08162 -0.00024 0.00000 -0.00092 -0.00092 2.08070 R16 2.08002 0.00011 0.00000 0.00036 0.00036 2.08038 A1 2.04519 0.00102 0.00000 0.01168 0.01169 2.05688 A2 2.09982 -0.00078 0.00000 -0.00159 -0.00159 2.09823 A3 2.12194 -0.00012 0.00000 -0.00822 -0.00828 2.11366 A4 2.04524 0.00096 0.00000 0.01143 0.01144 2.05668 A5 2.12133 0.00004 0.00000 -0.00722 -0.00728 2.11405 A6 2.09996 -0.00086 0.00000 -0.00187 -0.00189 2.09807 A7 2.10386 -0.00053 0.00000 -0.00802 -0.00812 2.09574 A8 2.12400 -0.00058 0.00000 -0.00942 -0.00996 2.11404 A9 1.72708 0.00228 0.00000 0.01247 0.01256 1.73964 A10 1.99160 0.00044 0.00000 0.00386 0.00370 1.99531 A11 1.79661 -0.00199 0.00000 -0.00615 -0.00612 1.79048 A12 1.51750 0.00138 0.00000 0.03011 0.03023 1.54773 A13 2.12410 -0.00053 0.00000 -0.00849 -0.00896 2.11514 A14 2.10429 -0.00052 0.00000 -0.00787 -0.00795 2.09634 A15 1.72471 0.00236 0.00000 0.01259 0.01268 1.73739 A16 1.99173 0.00045 0.00000 0.00410 0.00399 1.99572 A17 1.51727 0.00120 0.00000 0.02747 0.02758 1.54485 A18 1.79760 -0.00207 0.00000 -0.00703 -0.00702 1.79058 A19 1.55448 0.00222 0.00000 0.02469 0.02473 1.57921 A20 1.55413 0.00245 0.00000 0.02944 0.02950 1.58363 A21 1.93112 -0.00312 0.00000 -0.01205 -0.01205 1.91907 A22 2.00096 0.00055 0.00000 0.00010 -0.00063 2.00033 A23 2.10799 -0.00057 0.00000 -0.00970 -0.00976 2.09823 A24 2.10585 -0.00043 0.00000 -0.00589 -0.00601 2.09984 A25 1.93015 -0.00284 0.00000 -0.01139 -0.01139 1.91877 A26 1.55510 0.00197 0.00000 0.02245 0.02248 1.57758 A27 1.55403 0.00221 0.00000 0.02693 0.02698 1.58101 A28 2.10825 -0.00052 0.00000 -0.00923 -0.00927 2.09898 A29 2.10582 -0.00039 0.00000 -0.00516 -0.00526 2.10056 A30 2.00093 0.00053 0.00000 0.00047 -0.00014 2.00079 D1 0.00223 -0.00008 0.00000 -0.00157 -0.00158 0.00065 D2 2.94924 0.00064 0.00000 0.01180 0.01187 2.96111 D3 -2.94722 -0.00073 0.00000 -0.01242 -0.01250 -2.95972 D4 -0.00021 -0.00002 0.00000 0.00095 0.00095 0.00074 D5 0.02406 0.00003 0.00000 -0.00622 -0.00625 0.01781 D6 2.76758 -0.00187 0.00000 -0.04602 -0.04591 2.72167 D7 -1.91088 0.00109 0.00000 -0.00414 -0.00416 -1.91504 D8 2.96758 0.00090 0.00000 0.00637 0.00633 2.97392 D9 -0.57208 -0.00100 0.00000 -0.03343 -0.03332 -0.60540 D10 1.03265 0.00196 0.00000 0.00844 0.00843 1.04107 D11 0.57446 0.00076 0.00000 0.02884 0.02875 0.60321 D12 -2.96321 -0.00093 0.00000 -0.00716 -0.00714 -2.97035 D13 -1.02853 -0.00205 0.00000 -0.01016 -0.01016 -1.03868 D14 -2.76773 0.00170 0.00000 0.04406 0.04396 -2.72377 D15 -0.02221 0.00001 0.00000 0.00805 0.00807 -0.01414 D16 1.91247 -0.00111 0.00000 0.00506 0.00505 1.91752 D17 -3.03881 0.00021 0.00000 -0.00521 -0.00511 -3.04392 D18 1.24299 -0.00023 0.00000 -0.00393 -0.00423 1.23876 D19 -0.89667 -0.00014 0.00000 -0.00769 -0.00776 -0.90443 D20 1.07431 0.00059 0.00000 0.00081 0.00101 1.07532 D21 -0.92708 0.00015 0.00000 0.00209 0.00190 -0.92518 D22 -3.06674 0.00024 0.00000 -0.00167 -0.00164 -3.06837 D23 -0.91618 -0.00010 0.00000 -0.00975 -0.00941 -0.92559 D24 -2.91757 -0.00053 0.00000 -0.00846 -0.00853 -2.92609 D25 1.22596 -0.00044 0.00000 -0.01222 -0.01206 1.21390 D26 0.89507 0.00013 0.00000 0.00709 0.00715 0.90223 D27 3.03756 -0.00021 0.00000 0.00428 0.00420 3.04176 D28 -1.24429 0.00022 0.00000 0.00351 0.00377 -1.24052 D29 -1.22754 0.00041 0.00000 0.01117 0.01102 -1.21652 D30 0.91494 0.00007 0.00000 0.00837 0.00807 0.92301 D31 2.91628 0.00050 0.00000 0.00759 0.00763 2.92391 D32 3.06504 -0.00024 0.00000 0.00099 0.00096 3.06600 D33 -1.07566 -0.00058 0.00000 -0.00182 -0.00199 -1.07765 D34 0.92567 -0.00015 0.00000 -0.00260 -0.00243 0.92325 D35 0.00077 -0.00001 0.00000 0.00029 0.00030 0.00107 D36 -1.77584 -0.00030 0.00000 -0.01571 -0.01570 -1.79155 D37 1.77480 0.00066 0.00000 0.02405 0.02401 1.79881 D38 1.77713 0.00038 0.00000 0.01845 0.01844 1.79557 D39 0.00051 0.00010 0.00000 0.00245 0.00244 0.00295 D40 -2.73203 0.00105 0.00000 0.04221 0.04215 -2.68988 D41 -1.77406 -0.00077 0.00000 -0.02582 -0.02577 -1.79983 D42 2.73251 -0.00105 0.00000 -0.04182 -0.04177 2.69074 D43 -0.00003 -0.00010 0.00000 -0.00207 -0.00206 -0.00209 Item Value Threshold Converged? Maximum Force 0.011959 0.000450 NO RMS Force 0.002497 0.000300 NO Maximum Displacement 0.064742 0.001800 NO RMS Displacement 0.019549 0.001200 NO Predicted change in Energy=-9.713389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251779 -0.696867 -0.300220 2 1 0 1.834354 -1.211818 -1.080640 3 6 0 1.252942 0.697628 -0.299883 4 1 0 1.835934 1.211790 -1.080522 5 6 0 0.385739 -1.408570 0.502456 6 1 0 0.286271 -2.495970 0.377110 7 1 0 0.099747 -1.038598 1.500565 8 6 0 0.389051 1.410707 0.503443 9 1 0 0.100842 1.041124 1.500807 10 1 0 0.288682 2.497725 0.376665 11 6 0 -1.449779 -0.692156 -0.235444 12 1 0 -1.991393 -1.247220 0.546484 13 1 0 -1.304949 -1.247470 -1.175147 14 6 0 -1.451167 0.689607 -0.235050 15 1 0 -1.991231 1.243737 0.548280 16 1 0 -1.305576 1.246332 -1.173572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101645 0.000000 3 C 1.394496 2.143270 0.000000 4 H 2.143147 2.423608 1.101653 0.000000 5 C 1.378708 2.154853 2.414924 3.387501 0.000000 6 H 2.151221 2.484078 3.404679 4.274766 1.099111 7 H 2.164899 3.114721 2.754260 3.839348 1.102221 8 C 2.414963 3.387604 1.378449 2.154526 2.819279 9 H 2.754808 3.839880 2.165134 3.114952 2.660614 10 H 3.404578 4.274757 2.151247 2.484152 3.909525 11 C 2.702339 3.430734 3.039795 3.890382 2.104013 12 H 3.396757 4.157539 3.876142 4.831387 2.383008 13 H 2.757811 3.140928 3.330510 3.990245 2.387202 14 C 3.038499 3.889098 2.704897 3.434025 2.884525 15 H 3.873372 4.828895 3.397391 4.159471 3.561856 16 H 3.328488 3.988772 2.758699 3.143077 3.566247 6 7 8 9 10 6 H 0.000000 7 H 1.849561 0.000000 8 C 3.910070 2.660271 0.000000 9 H 3.715927 2.079722 1.101994 0.000000 10 H 4.993696 3.715431 1.098979 1.849505 0.000000 11 C 2.577370 2.352612 2.889513 2.902284 3.684056 12 H 2.603040 2.307956 3.568324 3.244179 4.387732 13 H 2.549556 3.029230 3.571163 3.791390 4.355946 14 C 3.679855 2.899032 2.109919 2.354888 2.582743 15 H 4.381977 3.238532 2.386551 2.307624 2.607669 16 H 4.352403 3.787723 2.389803 3.028601 2.551642 11 12 13 14 15 11 C 0.000000 12 H 1.101296 0.000000 13 H 1.101086 1.853434 0.000000 14 C 1.381764 2.157298 2.158107 0.000000 15 H 2.157563 2.490958 3.106010 1.101061 0.000000 16 H 2.158382 3.105919 2.493802 1.100891 1.853348 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 -1.241858 0.716552 -0.282363 2 1 0 -1.826473 1.241189 -1.054765 3 6 0 -1.264774 -0.677756 -0.282915 4 1 0 -1.865866 -1.182099 -1.056197 5 6 0 -0.354407 1.413979 0.509382 6 1 0 -0.239630 2.499803 0.383450 7 1 0 -0.061207 1.038742 1.503426 8 6 0 -0.401693 -1.404903 0.508584 9 1 0 -0.094748 -1.040709 1.502334 10 1 0 -0.319962 -2.493246 0.379800 11 6 0 1.459914 0.669661 -0.252920 12 1 0 2.020291 1.215544 0.522219 13 1 0 1.311502 1.227965 -1.190289 14 6 0 1.439746 -0.711956 -0.253441 15 1 0 1.981286 -1.275108 0.522401 16 1 0 1.273239 -1.265543 -1.190339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991630 3.8818161 2.4668634 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 142.3822574128 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) = 0.111787839658 A.U. after 13 cycles Convg = 0.5747D-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 0.003366849 0.000876096 -0.003740154 2 1 0.000119018 -0.001269535 0.000364470 3 6 0.003307982 -0.000861436 -0.003759228 4 1 0.000142364 0.001279179 0.000351298 5 6 -0.003762411 -0.003090547 0.004409293 6 1 -0.000617902 0.000036614 -0.000660352 7 1 0.000688347 -0.000329848 0.000014228 8 6 -0.004009902 0.002991087 0.004208948 9 1 0.000678636 0.000287859 0.000058730 10 1 -0.000581561 -0.000001461 -0.000641002 11 6 0.000908073 -0.005420756 -0.000267840 12 1 -0.000215428 0.000883731 -0.000037539 13 1 -0.000474458 0.001113829 -0.000051084 14 6 0.001134687 0.005451726 -0.000175285 15 1 -0.000232742 -0.000854439 0.000011629 16 1 -0.000451552 -0.001092098 -0.000086110 ------------------------------------------------------------------- Cartesian Forces: Max 0.005451726 RMS 0.002090861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005799021 RMS 0.001111818 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06776 0.01002 0.01593 0.02226 0.02384 Eigenvalues --- 0.02644 0.03602 0.04222 0.05274 0.05334 Eigenvalues --- 0.05380 0.05910 0.06945 0.06995 0.07676 Eigenvalues --- 0.08093 0.08439 0.08676 0.08710 0.09512 Eigenvalues --- 0.09766 0.09924 0.11434 0.15681 0.15795 Eigenvalues --- 0.19951 0.20149 0.21080 0.33432 0.33439 Eigenvalues --- 0.33685 0.33692 0.33736 0.33737 0.33795 Eigenvalues --- 0.33798 0.33839 0.33841 0.40615 0.48737 Eigenvalues --- 0.50395 0.52681 Eigenvectors required to have negative eigenvalues: R11 R8 D40 D42 D9 1 0.50937 0.50700 -0.23000 0.22936 0.20083 D11 D6 D14 A12 R14 1 -0.19846 0.18766 -0.18735 -0.13722 -0.13581 RFO step: Lambda0=1.541693735D-04 Lambda=-3.12828241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00721205 RMS(Int)= 0.00002890 Iteration 2 RMS(Cart)= 0.00002121 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08181 0.00040 0.00000 0.00113 0.00113 2.08294 R2 2.63521 0.00357 0.00000 0.01509 0.01510 2.65031 R3 2.60538 0.00580 0.00000 0.00411 0.00412 2.60950 R4 2.08182 0.00042 0.00000 0.00120 0.00120 2.08302 R5 2.60489 0.00578 0.00000 0.00414 0.00415 2.60904 R6 2.07702 0.00010 0.00000 -0.00008 -0.00008 2.07694 R7 2.08290 -0.00028 0.00000 -0.00159 -0.00159 2.08130 R8 3.97601 -0.00001 0.00000 0.03776 0.03776 4.01377 R9 2.08247 -0.00022 0.00000 -0.00140 -0.00140 2.08107 R10 2.07677 0.00013 0.00000 0.00002 0.00002 2.07679 R11 3.98717 -0.00025 0.00000 0.03453 0.03453 4.02170 R12 2.08115 -0.00037 0.00000 -0.00162 -0.00162 2.07952 R13 2.08075 -0.00058 0.00000 -0.00214 -0.00214 2.07861 R14 2.61115 0.00363 0.00000 -0.00174 -0.00175 2.60941 R15 2.08070 -0.00031 0.00000 -0.00142 -0.00142 2.07928 R16 2.08038 -0.00054 0.00000 -0.00199 -0.00199 2.07839 A1 2.05688 0.00125 0.00000 0.00509 0.00508 2.06196 A2 2.09823 -0.00108 0.00000 -0.00711 -0.00712 2.09111 A3 2.11366 -0.00022 0.00000 0.00306 0.00307 2.11673 A4 2.05668 0.00126 0.00000 0.00517 0.00516 2.06184 A5 2.11405 -0.00022 0.00000 0.00309 0.00310 2.11715 A6 2.09807 -0.00108 0.00000 -0.00703 -0.00705 2.09102 A7 2.09574 0.00000 0.00000 0.00110 0.00104 2.09678 A8 2.11404 0.00009 0.00000 0.00267 0.00263 2.11667 A9 1.73964 -0.00063 0.00000 -0.00551 -0.00549 1.73415 A10 1.99531 0.00002 0.00000 0.00327 0.00323 1.99853 A11 1.79048 -0.00009 0.00000 -0.00724 -0.00725 1.78323 A12 1.54773 0.00051 0.00000 -0.00382 -0.00380 1.54392 A13 2.11514 0.00008 0.00000 0.00248 0.00243 2.11757 A14 2.09634 -0.00001 0.00000 0.00089 0.00083 2.09717 A15 1.73739 -0.00058 0.00000 -0.00491 -0.00490 1.73249 A16 1.99572 0.00003 0.00000 0.00327 0.00323 1.99894 A17 1.54485 0.00050 0.00000 -0.00370 -0.00368 1.54116 A18 1.79058 -0.00010 0.00000 -0.00720 -0.00722 1.78336 A19 1.57921 -0.00003 0.00000 -0.00442 -0.00442 1.57479 A20 1.58363 0.00025 0.00000 -0.00175 -0.00175 1.58188 A21 1.91907 0.00065 0.00000 0.00129 0.00129 1.92036 A22 2.00033 0.00058 0.00000 0.00574 0.00573 2.00606 A23 2.09823 -0.00049 0.00000 -0.00078 -0.00078 2.09745 A24 2.09984 -0.00042 0.00000 -0.00249 -0.00249 2.09734 A25 1.91877 0.00070 0.00000 0.00142 0.00142 1.92019 A26 1.57758 -0.00005 0.00000 -0.00443 -0.00443 1.57316 A27 1.58101 0.00021 0.00000 -0.00195 -0.00195 1.57906 A28 2.09898 -0.00050 0.00000 -0.00089 -0.00089 2.09809 A29 2.10056 -0.00042 0.00000 -0.00247 -0.00248 2.09808 A30 2.00079 0.00059 0.00000 0.00585 0.00584 2.00663 D1 0.00065 -0.00002 0.00000 -0.00082 -0.00083 -0.00018 D2 2.96111 -0.00039 0.00000 0.00615 0.00619 2.96730 D3 -2.95972 0.00036 0.00000 -0.00657 -0.00661 -2.96633 D4 0.00074 -0.00001 0.00000 0.00041 0.00041 0.00115 D5 0.01781 -0.00067 0.00000 -0.01929 -0.01929 -0.00148 D6 2.72167 -0.00036 0.00000 0.00025 0.00027 2.72194 D7 -1.91504 -0.00013 0.00000 -0.00711 -0.00710 -1.92214 D8 2.97392 -0.00082 0.00000 -0.01213 -0.01214 2.96178 D9 -0.60540 -0.00051 0.00000 0.00741 0.00742 -0.59798 D10 1.04107 -0.00028 0.00000 0.00005 0.00005 1.04113 D11 0.60321 0.00050 0.00000 -0.00829 -0.00829 0.59492 D12 -2.97035 0.00076 0.00000 0.01043 0.01044 -2.95990 D13 -1.03868 0.00024 0.00000 -0.00138 -0.00138 -1.04006 D14 -2.72377 0.00036 0.00000 0.00013 0.00011 -2.72365 D15 -0.01414 0.00063 0.00000 0.01885 0.01885 0.00471 D16 1.91752 0.00011 0.00000 0.00704 0.00702 1.92455 D17 -3.04392 0.00011 0.00000 0.00359 0.00360 -3.04032 D18 1.23876 -0.00047 0.00000 -0.00204 -0.00204 1.23673 D19 -0.90443 -0.00028 0.00000 0.00113 0.00114 -0.90329 D20 1.07532 0.00038 0.00000 0.00709 0.00708 1.08240 D21 -0.92518 -0.00020 0.00000 0.00145 0.00144 -0.92374 D22 -3.06837 -0.00001 0.00000 0.00462 0.00462 -3.06375 D23 -0.92559 0.00024 0.00000 0.00518 0.00518 -0.92041 D24 -2.92609 -0.00034 0.00000 -0.00046 -0.00046 -2.92655 D25 1.21390 -0.00015 0.00000 0.00271 0.00272 1.21661 D26 0.90223 0.00028 0.00000 -0.00127 -0.00129 0.90094 D27 3.04176 -0.00011 0.00000 -0.00383 -0.00384 3.03792 D28 -1.24052 0.00048 0.00000 0.00193 0.00193 -1.23860 D29 -1.21652 0.00016 0.00000 -0.00277 -0.00277 -1.21929 D30 0.92301 -0.00024 0.00000 -0.00532 -0.00533 0.91769 D31 2.92391 0.00035 0.00000 0.00044 0.00044 2.92436 D32 3.06600 0.00001 0.00000 -0.00473 -0.00473 3.06127 D33 -1.07765 -0.00038 0.00000 -0.00729 -0.00729 -1.08494 D34 0.92325 0.00020 0.00000 -0.00153 -0.00152 0.92173 D35 0.00107 0.00001 0.00000 0.00022 0.00022 0.00129 D36 -1.79155 -0.00015 0.00000 0.00529 0.00529 -1.78626 D37 1.79881 0.00054 0.00000 -0.00253 -0.00254 1.79627 D38 1.79557 0.00016 0.00000 -0.00488 -0.00488 1.79069 D39 0.00295 0.00000 0.00000 0.00019 0.00019 0.00314 D40 -2.68988 0.00069 0.00000 -0.00763 -0.00763 -2.69751 D41 -1.79983 -0.00053 0.00000 0.00282 0.00282 -1.79701 D42 2.69074 -0.00069 0.00000 0.00789 0.00789 2.69863 D43 -0.00209 0.00000 0.00000 0.00007 0.00007 -0.00202 Item Value Threshold Converged? Maximum Force 0.005799 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.020368 0.001800 NO RMS Displacement 0.007213 0.001200 NO Predicted change in Energy=-7.955682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255849 -0.700995 -0.299915 2 1 0 1.838820 -1.221160 -1.077424 3 6 0 1.256355 0.701488 -0.300059 4 1 0 1.839898 1.220975 -1.077651 5 6 0 0.393578 -1.417586 0.506209 6 1 0 0.287290 -2.503314 0.372607 7 1 0 0.103674 -1.049376 1.502909 8 6 0 0.395900 1.419227 0.506566 9 1 0 0.103989 1.051269 1.502635 10 1 0 0.288966 2.504661 0.371727 11 6 0 -1.458597 -0.691396 -0.237736 12 1 0 -1.995913 -1.245315 0.546754 13 1 0 -1.311603 -1.243649 -1.177578 14 6 0 -1.459769 0.689441 -0.237138 15 1 0 -1.995297 1.242315 0.549132 16 1 0 -1.311893 1.243398 -1.175706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102246 0.000000 3 C 1.402484 2.154098 0.000000 4 H 2.154056 2.442135 1.102288 0.000000 5 C 1.380887 2.152951 2.425887 3.400362 0.000000 6 H 2.153774 2.480676 3.415014 4.287676 1.099068 7 H 2.167730 3.114219 2.764940 3.850748 1.101378 8 C 2.425957 3.400394 1.380643 2.152714 2.836814 9 H 2.765212 3.851009 2.167948 3.114491 2.678054 10 H 3.414996 4.287636 2.153734 2.480713 3.925946 11 C 2.715175 3.443644 3.052045 3.904189 2.123996 12 H 3.403982 4.164579 3.883863 4.840943 2.396037 13 H 2.767051 3.152094 3.338863 4.002039 2.402714 14 C 3.051530 3.903481 2.716880 3.446273 2.902934 15 H 3.881660 4.838889 3.403948 4.166005 3.575422 16 H 3.337810 4.001336 2.767006 3.153396 3.580267 6 7 8 9 10 6 H 0.000000 7 H 1.850738 0.000000 8 C 3.926330 2.678076 0.000000 9 H 3.734383 2.100645 1.101252 0.000000 10 H 5.007975 3.734311 1.098992 1.850815 0.000000 11 C 2.589147 2.366153 2.906523 2.916753 3.693264 12 H 2.612643 2.315359 3.580806 3.255395 4.394727 13 H 2.558571 3.037393 3.583687 3.801853 4.360274 14 C 3.690215 2.914722 2.128190 2.367080 2.593032 15 H 4.389886 3.250725 2.398110 2.313583 2.615883 16 H 4.358039 3.799423 2.403646 3.035646 2.558922 11 12 13 14 15 11 C 0.000000 12 H 1.100436 0.000000 13 H 1.099952 1.855157 0.000000 14 C 1.380838 2.155277 2.154813 0.000000 15 H 2.155562 2.487632 3.103061 1.100309 0.000000 16 H 2.155166 3.102974 2.487048 1.099839 1.855292 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 -1.247978 0.714631 -0.286118 2 1 0 -1.833183 1.241436 -1.057452 3 6 0 -1.263617 -0.687766 -0.286795 4 1 0 -1.860613 -1.200544 -1.058607 5 6 0 -0.369869 1.421482 0.511463 6 1 0 -0.253237 2.506066 0.377203 7 1 0 -0.073827 1.049674 1.505018 8 6 0 -0.402794 -1.415141 0.510753 9 1 0 -0.096810 -1.050845 1.503940 10 1 0 -0.308954 -2.501598 0.374415 11 6 0 1.466699 0.675727 -0.251576 12 1 0 2.017914 1.223431 0.527617 13 1 0 1.316116 1.229997 -1.189661 14 6 0 1.452979 -0.705043 -0.251522 15 1 0 1.990482 -1.264049 0.529044 16 1 0 1.289592 -1.256909 -1.188748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3628938 3.8469023 2.4438668 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 142.0888066846 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) = 0.111662267849 A.U. after 12 cycles Convg = 0.4603D-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 -0.001054563 0.002363613 0.000664294 2 1 -0.000372631 0.000055922 0.000261030 3 6 -0.000928094 -0.002350341 0.000703804 4 1 -0.000391687 -0.000062142 0.000251454 5 6 0.003332766 0.000422209 0.000828383 6 1 -0.000337654 0.000293752 -0.000513619 7 1 -0.000144600 0.000186837 -0.000478201 8 6 0.003073915 -0.000494362 0.000697815 9 1 -0.000099462 -0.000192122 -0.000444986 10 1 -0.000306926 -0.000278099 -0.000485585 11 6 -0.002447423 0.000748233 -0.001201164 12 1 0.000524967 0.000267416 0.000354789 13 1 0.000450848 0.000280571 0.000073774 14 6 -0.002183449 -0.000685089 -0.001100853 15 1 0.000475359 -0.000267788 0.000338262 16 1 0.000408633 -0.000288611 0.000050803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003332766 RMS 0.001059392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003325289 RMS 0.000574761 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09366 0.01000 0.01470 0.02222 0.02465 Eigenvalues --- 0.02650 0.03595 0.04235 0.05003 0.05297 Eigenvalues --- 0.05369 0.05935 0.06460 0.06935 0.07635 Eigenvalues --- 0.08101 0.08434 0.08473 0.08724 0.09515 Eigenvalues --- 0.09554 0.09880 0.11378 0.15694 0.15707 Eigenvalues --- 0.19955 0.20167 0.21084 0.33432 0.33467 Eigenvalues --- 0.33671 0.33685 0.33723 0.33736 0.33773 Eigenvalues --- 0.33795 0.33839 0.33844 0.41536 0.48804 Eigenvalues --- 0.50399 0.56597 Eigenvectors required to have negative eigenvalues: R8 R11 D42 D40 D9 1 0.56699 0.55083 0.20119 -0.20012 0.17023 D11 R14 R3 R5 D6 1 -0.16983 -0.13726 -0.12957 -0.12816 0.12389 RFO step: Lambda0=8.830970740D-05 Lambda=-7.31739586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399428 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 -0.00041 0.00000 -0.00104 -0.00104 2.08191 R2 2.65031 -0.00333 0.00000 -0.01060 -0.01060 2.63971 R3 2.60950 -0.00189 0.00000 0.00141 0.00141 2.61091 R4 2.08302 -0.00041 0.00000 -0.00104 -0.00104 2.08199 R5 2.60904 -0.00186 0.00000 0.00144 0.00144 2.61048 R6 2.07694 -0.00020 0.00000 -0.00040 -0.00040 2.07654 R7 2.08130 -0.00033 0.00000 -0.00069 -0.00069 2.08061 R8 4.01377 0.00152 0.00000 -0.01469 -0.01469 3.99908 R9 2.08107 -0.00031 0.00000 -0.00058 -0.00058 2.08049 R10 2.07679 -0.00019 0.00000 -0.00035 -0.00035 2.07644 R11 4.02170 0.00140 0.00000 -0.01735 -0.01735 4.00434 R12 2.07952 -0.00014 0.00000 -0.00029 -0.00029 2.07923 R13 2.07861 -0.00014 0.00000 -0.00039 -0.00039 2.07822 R14 2.60941 -0.00129 0.00000 0.00297 0.00296 2.61237 R15 2.07928 -0.00012 0.00000 -0.00019 -0.00019 2.07909 R16 2.07839 -0.00013 0.00000 -0.00029 -0.00029 2.07810 A1 2.06196 0.00015 0.00000 0.00389 0.00389 2.06585 A2 2.09111 -0.00024 0.00000 -0.00180 -0.00180 2.08931 A3 2.11673 0.00011 0.00000 -0.00222 -0.00222 2.11452 A4 2.06184 0.00016 0.00000 0.00396 0.00396 2.06580 A5 2.11715 0.00009 0.00000 -0.00240 -0.00240 2.11475 A6 2.09102 -0.00023 0.00000 -0.00180 -0.00180 2.08922 A7 2.09678 -0.00002 0.00000 -0.00265 -0.00265 2.09412 A8 2.11667 -0.00002 0.00000 -0.00114 -0.00116 2.11551 A9 1.73415 0.00027 0.00000 0.00160 0.00160 1.73575 A10 1.99853 0.00020 0.00000 0.00225 0.00226 2.00079 A11 1.78323 -0.00067 0.00000 -0.00504 -0.00504 1.77819 A12 1.54392 -0.00003 0.00000 0.00765 0.00766 1.55158 A13 2.11757 -0.00004 0.00000 -0.00153 -0.00156 2.11602 A14 2.09717 -0.00002 0.00000 -0.00274 -0.00274 2.09443 A15 1.73249 0.00030 0.00000 0.00228 0.00228 1.73478 A16 1.99894 0.00020 0.00000 0.00219 0.00220 2.00115 A17 1.54116 -0.00001 0.00000 0.00839 0.00840 1.54956 A18 1.78336 -0.00066 0.00000 -0.00507 -0.00508 1.77828 A19 1.57479 0.00001 0.00000 0.00344 0.00344 1.57823 A20 1.58188 0.00017 0.00000 0.00610 0.00610 1.58798 A21 1.92036 -0.00061 0.00000 -0.00174 -0.00174 1.91862 A22 2.00606 0.00020 0.00000 0.00278 0.00276 2.00882 A23 2.09745 0.00004 0.00000 -0.00320 -0.00320 2.09424 A24 2.09734 -0.00003 0.00000 -0.00251 -0.00251 2.09483 A25 1.92019 -0.00060 0.00000 -0.00129 -0.00129 1.91889 A26 1.57316 0.00004 0.00000 0.00382 0.00383 1.57699 A27 1.57906 0.00019 0.00000 0.00643 0.00644 1.58550 A28 2.09809 0.00003 0.00000 -0.00337 -0.00337 2.09471 A29 2.09808 -0.00004 0.00000 -0.00269 -0.00270 2.09538 A30 2.00663 0.00020 0.00000 0.00267 0.00264 2.00927 D1 -0.00018 0.00000 0.00000 0.00026 0.00026 0.00008 D2 2.96730 0.00008 0.00000 -0.00148 -0.00148 2.96582 D3 -2.96633 -0.00009 0.00000 0.00125 0.00125 -2.96508 D4 0.00115 -0.00002 0.00000 -0.00049 -0.00049 0.00066 D5 -0.00148 -0.00028 0.00000 -0.00395 -0.00395 -0.00543 D6 2.72194 0.00023 0.00000 -0.00772 -0.00772 2.71422 D7 -1.92214 0.00035 0.00000 0.00213 0.00213 -1.92000 D8 2.96178 -0.00014 0.00000 -0.00439 -0.00439 2.95739 D9 -0.59798 0.00037 0.00000 -0.00816 -0.00816 -0.60614 D10 1.04113 0.00049 0.00000 0.00169 0.00170 1.04282 D11 0.59492 -0.00033 0.00000 0.00945 0.00945 0.60437 D12 -2.95990 0.00011 0.00000 0.00407 0.00406 -2.95584 D13 -1.04006 -0.00050 0.00000 -0.00163 -0.00163 -1.04170 D14 -2.72365 -0.00021 0.00000 0.00825 0.00825 -2.71540 D15 0.00471 0.00023 0.00000 0.00286 0.00286 0.00757 D16 1.92455 -0.00038 0.00000 -0.00283 -0.00283 1.92172 D17 -3.04032 0.00007 0.00000 0.00009 0.00009 -3.04023 D18 1.23673 -0.00013 0.00000 -0.00280 -0.00281 1.23391 D19 -0.90329 -0.00002 0.00000 -0.00232 -0.00232 -0.90561 D20 1.08240 0.00022 0.00000 0.00408 0.00408 1.08648 D21 -0.92374 0.00002 0.00000 0.00119 0.00118 -0.92256 D22 -3.06375 0.00013 0.00000 0.00167 0.00167 -3.06209 D23 -0.92041 0.00007 0.00000 0.00040 0.00041 -0.92000 D24 -2.92655 -0.00013 0.00000 -0.00249 -0.00249 -2.92904 D25 1.21661 -0.00002 0.00000 -0.00201 -0.00200 1.21462 D26 0.90094 0.00001 0.00000 0.00230 0.00230 0.90324 D27 3.03792 -0.00008 0.00000 -0.00002 -0.00002 3.03790 D28 -1.23860 0.00012 0.00000 0.00273 0.00274 -1.23586 D29 -1.21929 0.00003 0.00000 0.00225 0.00223 -1.21706 D30 0.91769 -0.00006 0.00000 -0.00007 -0.00009 0.91760 D31 2.92436 0.00014 0.00000 0.00268 0.00267 2.92703 D32 3.06127 -0.00013 0.00000 -0.00154 -0.00154 3.05972 D33 -1.08494 -0.00022 0.00000 -0.00386 -0.00386 -1.08881 D34 0.92173 -0.00002 0.00000 -0.00111 -0.00110 0.92063 D35 0.00129 0.00000 0.00000 0.00004 0.00004 0.00133 D36 -1.78626 0.00035 0.00000 -0.00222 -0.00222 -1.78848 D37 1.79627 -0.00019 0.00000 0.00593 0.00593 1.80220 D38 1.79069 -0.00037 0.00000 0.00160 0.00160 1.79228 D39 0.00314 -0.00002 0.00000 -0.00066 -0.00066 0.00248 D40 -2.69751 -0.00056 0.00000 0.00749 0.00748 -2.69003 D41 -1.79701 0.00022 0.00000 -0.00521 -0.00520 -1.80221 D42 2.69863 0.00056 0.00000 -0.00747 -0.00746 2.69117 D43 -0.00202 0.00002 0.00000 0.00068 0.00068 -0.00134 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.011677 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy= 7.565499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255666 -0.698248 -0.300177 2 1 0 1.837078 -1.221906 -1.075728 3 6 0 1.256082 0.698627 -0.300349 4 1 0 1.837780 1.221722 -1.076126 5 6 0 0.391105 -1.412647 0.506723 6 1 0 0.282122 -2.497478 0.369812 7 1 0 0.107690 -1.045274 1.505193 8 6 0 0.392744 1.413891 0.506702 9 1 0 0.108108 1.046796 1.504852 10 1 0 0.283184 2.498481 0.368723 11 6 0 -1.454237 -0.691971 -0.237406 12 1 0 -1.994927 -1.242696 0.546796 13 1 0 -1.310868 -1.241671 -1.179064 14 6 0 -1.455017 0.690435 -0.236658 15 1 0 -1.994201 1.240114 0.549214 16 1 0 -1.311063 1.241806 -1.177174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101697 0.000000 3 C 1.396876 2.151097 0.000000 4 H 2.151102 2.443628 1.101739 0.000000 5 C 1.381636 2.152062 2.420130 3.396789 0.000000 6 H 2.152650 2.476805 3.407757 4.282903 1.098855 7 H 2.167403 3.111774 2.760431 3.846516 1.101013 8 C 2.420087 3.396706 1.381407 2.151837 2.826538 9 H 2.760471 3.846524 2.167445 3.111882 2.669309 10 H 3.407672 4.282792 2.152594 2.476786 3.915049 11 C 2.710637 3.437495 3.046893 3.899108 2.116221 12 H 3.402961 4.161404 3.880136 4.837031 2.392413 13 H 2.766740 3.149705 3.335586 3.999111 2.401630 14 C 3.046355 3.898587 2.711859 3.439401 2.895468 15 H 3.878189 4.835357 3.402838 4.162468 3.567721 16 H 3.334821 3.998870 2.766604 3.150527 3.574773 6 7 8 9 10 6 H 0.000000 7 H 1.851597 0.000000 8 C 3.915327 2.669407 0.000000 9 H 3.725652 2.092071 1.100945 0.000000 10 H 4.995960 3.725663 1.098807 1.851710 0.000000 11 C 2.577501 2.366662 2.898221 2.915424 3.683070 12 H 2.605907 2.319159 3.572119 3.253061 4.383823 13 H 2.552192 3.042386 3.577165 3.801840 4.350332 14 C 3.680795 2.913552 2.119007 2.367110 2.580088 15 H 4.379889 3.248822 2.393639 2.317395 2.608169 16 H 4.348982 3.799827 2.401668 3.040615 2.551598 11 12 13 14 15 11 C 0.000000 12 H 1.100281 0.000000 13 H 1.099748 1.856483 0.000000 14 C 1.382406 2.154600 2.154517 0.000000 15 H 2.154828 2.482812 3.100507 1.100209 0.000000 16 H 2.154798 3.100402 2.483477 1.099683 1.856635 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 -1.249579 0.708395 -0.286033 2 1 0 -1.834960 1.236967 -1.055239 3 6 0 -1.261224 -0.688432 -0.286549 4 1 0 -1.855306 -1.206576 -1.056239 5 6 0 -0.370790 1.415554 0.511823 6 1 0 -0.254550 2.499521 0.374034 7 1 0 -0.079757 1.045582 1.507137 8 6 0 -0.395146 -1.410879 0.511114 9 1 0 -0.096994 -1.046418 1.506279 10 1 0 -0.295778 -2.496268 0.371709 11 6 0 1.460700 0.680325 -0.252030 12 1 0 2.014090 1.226426 0.526527 13 1 0 1.311770 1.231474 -1.191976 14 6 0 1.450377 -0.702043 -0.251635 15 1 0 1.993434 -1.256300 0.528332 16 1 0 1.292024 -1.251924 -1.190708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3815989 3.8587200 2.4549556 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 142.2154192245 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) = 0.111660068517 A.U. after 11 cycles Convg = 0.8719D-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 0.000417775 0.000175258 -0.000502597 2 1 0.000036460 -0.000161514 -0.000030041 3 6 0.000512104 -0.000205030 -0.000542145 4 1 0.000028824 0.000147663 -0.000030338 5 6 -0.000705907 -0.000414126 0.000683579 6 1 -0.000205286 -0.000032503 -0.000185876 7 1 0.000028694 -0.000002478 -0.000031847 8 6 -0.000887332 0.000396247 0.000680407 9 1 0.000061052 0.000012196 -0.000009921 10 1 -0.000186608 0.000039559 -0.000162552 11 6 0.000154373 -0.001440214 -0.000063134 12 1 0.000130306 0.000036706 0.000204531 13 1 0.000134333 0.000075468 -0.000078055 14 6 0.000309702 0.001509330 -0.000015765 15 1 0.000087704 -0.000046382 0.000178333 16 1 0.000083806 -0.000090180 -0.000094579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509330 RMS 0.000419095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001223549 RMS 0.000222817 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10633 0.01001 0.01310 0.02221 0.02436 Eigenvalues --- 0.02654 0.03591 0.04241 0.04639 0.05359 Eigenvalues --- 0.05393 0.05932 0.05980 0.06955 0.07713 Eigenvalues --- 0.08082 0.08405 0.08438 0.08714 0.09508 Eigenvalues --- 0.09885 0.10430 0.11554 0.15576 0.15701 Eigenvalues --- 0.19954 0.20161 0.21184 0.33432 0.33480 Eigenvalues --- 0.33650 0.33685 0.33729 0.33736 0.33781 Eigenvalues --- 0.33795 0.33839 0.33848 0.42480 0.48764 Eigenvalues --- 0.50400 0.57657 Eigenvectors required to have negative eigenvalues: R11 R8 D42 D40 D11 1 0.54960 0.54852 0.19900 -0.19867 -0.18098 D9 R14 D6 D14 R5 1 0.17856 -0.16025 0.14830 -0.14816 -0.14101 RFO step: Lambda0=7.024234887D-06 Lambda=-1.65042242D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175286 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08191 0.00012 0.00000 0.00012 0.00012 2.08202 R2 2.63971 0.00054 0.00000 0.00014 0.00014 2.63985 R3 2.61091 0.00088 0.00000 0.00023 0.00023 2.61115 R4 2.08199 0.00011 0.00000 0.00008 0.00008 2.08206 R5 2.61048 0.00098 0.00000 0.00051 0.00051 2.61099 R6 2.07654 0.00008 0.00000 0.00010 0.00010 2.07663 R7 2.08061 -0.00004 0.00000 -0.00043 -0.00043 2.08018 R8 3.99908 -0.00044 0.00000 0.00429 0.00429 4.00336 R9 2.08049 -0.00003 0.00000 -0.00035 -0.00035 2.08013 R10 2.07644 0.00008 0.00000 0.00013 0.00013 2.07658 R11 4.00434 -0.00048 0.00000 0.00164 0.00164 4.00599 R12 2.07923 0.00006 0.00000 0.00009 0.00009 2.07932 R13 2.07822 0.00005 0.00000 0.00004 0.00004 2.07826 R14 2.61237 0.00122 0.00000 0.00135 0.00135 2.61372 R15 2.07909 0.00006 0.00000 0.00014 0.00014 2.07923 R16 2.07810 0.00005 0.00000 0.00010 0.00010 2.07820 A1 2.06585 0.00010 0.00000 0.00069 0.00069 2.06654 A2 2.08931 -0.00013 0.00000 -0.00136 -0.00136 2.08795 A3 2.11452 0.00003 0.00000 0.00083 0.00083 2.11535 A4 2.06580 0.00009 0.00000 0.00068 0.00068 2.06648 A5 2.11475 0.00002 0.00000 0.00073 0.00073 2.11548 A6 2.08922 -0.00012 0.00000 -0.00129 -0.00129 2.08793 A7 2.09412 0.00005 0.00000 -0.00045 -0.00046 2.09366 A8 2.11551 0.00001 0.00000 0.00106 0.00106 2.11657 A9 1.73575 -0.00015 0.00000 -0.00147 -0.00147 1.73428 A10 2.00079 0.00002 0.00000 0.00187 0.00187 2.00266 A11 1.77819 -0.00009 0.00000 -0.00422 -0.00423 1.77396 A12 1.55158 0.00007 0.00000 -0.00027 -0.00027 1.55132 A13 2.11602 0.00000 0.00000 0.00071 0.00071 2.11672 A14 2.09443 0.00005 0.00000 -0.00056 -0.00057 2.09386 A15 1.73478 -0.00015 0.00000 -0.00087 -0.00087 1.73390 A16 2.00115 0.00001 0.00000 0.00167 0.00167 2.00282 A17 1.54956 0.00010 0.00000 0.00067 0.00067 1.55024 A18 1.77828 -0.00009 0.00000 -0.00415 -0.00416 1.77412 A19 1.57823 -0.00014 0.00000 -0.00309 -0.00309 1.57514 A20 1.58798 -0.00004 0.00000 -0.00112 -0.00112 1.58686 A21 1.91862 0.00011 0.00000 0.00002 0.00002 1.91863 A22 2.00882 0.00009 0.00000 0.00257 0.00256 2.01138 A23 2.09424 -0.00001 0.00000 -0.00042 -0.00043 2.09382 A24 2.09483 -0.00005 0.00000 -0.00018 -0.00018 2.09465 A25 1.91889 0.00008 0.00000 0.00015 0.00015 1.91905 A26 1.57699 -0.00011 0.00000 -0.00239 -0.00239 1.57459 A27 1.58550 0.00000 0.00000 -0.00030 -0.00030 1.58520 A28 2.09471 -0.00002 0.00000 -0.00068 -0.00068 2.09403 A29 2.09538 -0.00006 0.00000 -0.00043 -0.00043 2.09495 A30 2.00927 0.00009 0.00000 0.00236 0.00236 2.01163 D1 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D2 2.96582 -0.00007 0.00000 0.00068 0.00068 2.96650 D3 -2.96508 0.00006 0.00000 -0.00093 -0.00093 -2.96601 D4 0.00066 -0.00001 0.00000 -0.00028 -0.00028 0.00038 D5 -0.00543 -0.00017 0.00000 -0.00725 -0.00725 -0.01268 D6 2.71422 0.00004 0.00000 0.00005 0.00005 2.71427 D7 -1.92000 0.00002 0.00000 -0.00095 -0.00095 -1.92096 D8 2.95739 -0.00022 0.00000 -0.00607 -0.00607 2.95132 D9 -0.60614 -0.00001 0.00000 0.00123 0.00123 -0.60491 D10 1.04282 -0.00002 0.00000 0.00023 0.00022 1.04305 D11 0.60437 0.00003 0.00000 -0.00016 -0.00016 0.60420 D12 -2.95584 0.00019 0.00000 0.00528 0.00528 -2.95056 D13 -1.04170 0.00001 0.00000 -0.00057 -0.00057 -1.04227 D14 -2.71540 -0.00002 0.00000 0.00069 0.00069 -2.71471 D15 0.00757 0.00014 0.00000 0.00614 0.00614 0.01371 D16 1.92172 -0.00004 0.00000 0.00028 0.00028 1.92200 D17 -3.04023 0.00003 0.00000 0.00212 0.00213 -3.03810 D18 1.23391 -0.00006 0.00000 -0.00036 -0.00036 1.23356 D19 -0.90561 -0.00002 0.00000 0.00033 0.00033 -0.90528 D20 1.08648 0.00007 0.00000 0.00457 0.00457 1.09105 D21 -0.92256 -0.00002 0.00000 0.00209 0.00209 -0.92047 D22 -3.06209 0.00002 0.00000 0.00278 0.00277 -3.05931 D23 -0.92000 0.00004 0.00000 0.00304 0.00304 -0.91696 D24 -2.92904 -0.00005 0.00000 0.00056 0.00056 -2.92849 D25 1.21462 -0.00001 0.00000 0.00124 0.00124 1.21586 D26 0.90324 0.00001 0.00000 -0.00020 -0.00020 0.90304 D27 3.03790 -0.00003 0.00000 -0.00195 -0.00195 3.03595 D28 -1.23586 0.00006 0.00000 0.00036 0.00036 -1.23550 D29 -1.21706 0.00001 0.00000 -0.00098 -0.00098 -1.21803 D30 0.91760 -0.00004 0.00000 -0.00272 -0.00272 0.91488 D31 2.92703 0.00005 0.00000 -0.00041 -0.00041 2.92662 D32 3.05972 -0.00002 0.00000 -0.00253 -0.00253 3.05720 D33 -1.08881 -0.00007 0.00000 -0.00427 -0.00427 -1.09308 D34 0.92063 0.00003 0.00000 -0.00196 -0.00196 0.91866 D35 0.00133 -0.00001 0.00000 -0.00006 -0.00006 0.00127 D36 -1.78848 0.00008 0.00000 0.00319 0.00319 -1.78529 D37 1.80220 0.00002 0.00000 -0.00055 -0.00055 1.80165 D38 1.79228 -0.00011 0.00000 -0.00415 -0.00415 1.78813 D39 0.00248 -0.00002 0.00000 -0.00090 -0.00090 0.00158 D40 -2.69003 -0.00008 0.00000 -0.00464 -0.00464 -2.69467 D41 -1.80221 0.00000 0.00000 0.00143 0.00143 -1.80078 D42 2.69117 0.00009 0.00000 0.00468 0.00468 2.69585 D43 -0.00134 0.00002 0.00000 0.00094 0.00094 -0.00039 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.007024 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-4.737527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255580 -0.698405 -0.299612 2 1 0 1.837053 -1.222728 -1.074757 3 6 0 1.255799 0.698545 -0.299866 4 1 0 1.837378 1.222354 -1.075308 5 6 0 0.392074 -1.413927 0.507633 6 1 0 0.279847 -2.497887 0.366095 7 1 0 0.107612 -1.047731 1.505984 8 6 0 0.392942 1.414736 0.507338 9 1 0 0.108105 1.048924 1.505697 10 1 0 0.280419 2.498538 0.365052 11 6 0 -1.454823 -0.692023 -0.237902 12 1 0 -1.992847 -1.242294 0.548516 13 1 0 -1.309814 -1.241546 -1.179438 14 6 0 -1.455317 0.691096 -0.237083 15 1 0 -1.992403 1.240233 0.550704 16 1 0 -1.310358 1.242097 -1.177722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101760 0.000000 3 C 1.396950 2.151651 0.000000 4 H 2.151629 2.445082 1.101780 0.000000 5 C 1.381759 2.151390 2.420871 3.397732 0.000000 6 H 2.152523 2.475272 3.407810 4.282959 1.098908 7 H 2.167956 3.111561 2.762048 3.848174 1.100783 8 C 2.420883 3.397749 1.381677 2.151320 2.828663 9 H 2.762064 3.848169 2.167955 3.111600 2.672528 10 H 3.407809 4.282987 2.152547 2.475360 3.916654 11 C 2.711113 3.437793 3.047128 3.899317 2.118489 12 H 3.401090 4.159751 3.878184 4.835485 2.391438 13 H 2.765925 3.148664 3.334662 3.998307 2.402571 14 C 3.046897 3.899245 2.711853 3.438996 2.898029 15 H 3.876950 4.834566 3.401134 4.160704 3.568214 16 H 3.334765 3.999020 2.766088 3.149463 3.576753 6 7 8 9 10 6 H 0.000000 7 H 1.852557 0.000000 8 C 3.916805 2.672536 0.000000 9 H 3.729351 2.096655 1.100759 0.000000 10 H 4.996425 3.729291 1.098879 1.852605 0.000000 11 C 2.575857 2.368306 2.899664 2.917838 3.681616 12 H 2.602869 2.316577 3.571203 3.252672 4.381235 13 H 2.548350 3.042722 3.577768 3.803512 4.347703 14 C 3.680249 2.916256 2.119877 2.368462 2.577245 15 H 4.378441 3.249215 2.392112 2.315328 2.604519 16 H 4.347367 3.802135 2.402179 3.041397 2.547425 11 12 13 14 15 11 C 0.000000 12 H 1.100328 0.000000 13 H 1.099769 1.858053 0.000000 14 C 1.383119 2.155018 2.155065 0.000000 15 H 2.155111 2.482528 3.101378 1.100283 0.000000 16 H 2.155214 3.101272 2.483643 1.099734 1.858129 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 -1.251920 0.704015 -0.286237 2 1 0 -1.838944 1.231050 -1.055336 3 6 0 -1.258352 -0.692920 -0.286664 4 1 0 -1.850144 -1.214007 -1.056190 5 6 0 -0.377041 1.415555 0.512234 6 1 0 -0.261448 2.499030 0.369692 7 1 0 -0.084027 1.047928 1.507581 8 6 0 -0.390486 -1.413076 0.511594 9 1 0 -0.093843 -1.048704 1.507037 10 1 0 -0.284242 -2.497343 0.368031 11 6 0 1.458917 0.685578 -0.252221 12 1 0 2.007387 1.233318 0.528729 13 1 0 1.306742 1.235900 -1.192157 14 6 0 1.453270 -0.697530 -0.251580 15 1 0 1.995929 -1.249182 0.530611 16 1 0 1.296262 -1.247721 -1.190757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771471 3.8580142 2.4536678 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 142.1976157605 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) = 0.111655601120 A.U. after 11 cycles Convg = 0.5056D-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 0.000219915 -0.000272677 -0.000053435 2 1 0.000003127 -0.000032677 -0.000098295 3 6 0.000246150 0.000280315 -0.000063767 4 1 -0.000001990 0.000029890 -0.000096907 5 6 -0.000347323 -0.000165944 0.000098893 6 1 -0.000028025 -0.000022287 0.000037992 7 1 0.000018493 0.000025673 -0.000015776 8 6 -0.000402641 0.000120590 0.000099600 9 1 0.000033389 -0.000018208 -0.000008294 10 1 -0.000021073 0.000024698 0.000043212 11 6 0.000012877 0.000017043 -0.000022668 12 1 0.000082965 0.000026398 -0.000005580 13 1 0.000036341 0.000070820 0.000065988 14 6 0.000089700 0.000023602 -0.000014254 15 1 0.000052450 -0.000028092 -0.000017821 16 1 0.000005644 -0.000079142 0.000051113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402641 RMS 0.000119340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000439459 RMS 0.000078225 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09442 0.00998 0.01383 0.02219 0.02415 Eigenvalues --- 0.02656 0.03457 0.04246 0.04278 0.05369 Eigenvalues --- 0.05399 0.05582 0.05957 0.06953 0.07624 Eigenvalues --- 0.08080 0.08390 0.08437 0.08719 0.09507 Eigenvalues --- 0.09774 0.09874 0.11431 0.15580 0.15705 Eigenvalues --- 0.19954 0.20166 0.21174 0.33432 0.33489 Eigenvalues --- 0.33637 0.33685 0.33734 0.33736 0.33794 Eigenvalues --- 0.33797 0.33839 0.33851 0.43313 0.48774 Eigenvalues --- 0.50547 0.59381 Eigenvectors required to have negative eigenvalues: R11 R8 D42 D40 D11 1 0.55599 0.54284 0.19324 -0.19284 -0.18510 D9 D14 D6 R14 A17 1 0.17831 -0.15635 0.15428 -0.15390 -0.13596 RFO step: Lambda0=3.427476427D-07 Lambda=-1.82936073D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059109 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08202 0.00009 0.00000 0.00023 0.00023 2.08226 R2 2.63985 0.00044 0.00000 0.00124 0.00124 2.64109 R3 2.61115 0.00030 0.00000 0.00031 0.00031 2.61146 R4 2.08206 0.00008 0.00000 0.00022 0.00022 2.08228 R5 2.61099 0.00031 0.00000 0.00033 0.00033 2.61132 R6 2.07663 0.00002 0.00000 0.00004 0.00004 2.07668 R7 2.08018 -0.00001 0.00000 -0.00004 -0.00004 2.08013 R8 4.00336 -0.00012 0.00000 0.00108 0.00108 4.00445 R9 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08011 R10 2.07658 0.00002 0.00000 0.00005 0.00005 2.07663 R11 4.00599 -0.00013 0.00000 0.00014 0.00014 4.00613 R12 2.07932 -0.00006 0.00000 -0.00017 -0.00017 2.07914 R13 2.07826 -0.00009 0.00000 -0.00025 -0.00025 2.07801 R14 2.61372 -0.00009 0.00000 -0.00053 -0.00053 2.61319 R15 2.07923 -0.00005 0.00000 -0.00014 -0.00014 2.07909 R16 2.07820 -0.00008 0.00000 -0.00022 -0.00022 2.07798 A1 2.06654 0.00001 0.00000 0.00000 0.00000 2.06654 A2 2.08795 0.00002 0.00000 0.00020 0.00020 2.08815 A3 2.11535 -0.00005 0.00000 -0.00029 -0.00029 2.11506 A4 2.06648 0.00001 0.00000 0.00003 0.00003 2.06651 A5 2.11548 -0.00005 0.00000 -0.00036 -0.00036 2.11512 A6 2.08793 0.00002 0.00000 0.00021 0.00021 2.08814 A7 2.09366 0.00002 0.00000 0.00047 0.00047 2.09413 A8 2.11657 0.00000 0.00000 -0.00029 -0.00029 2.11628 A9 1.73428 -0.00005 0.00000 -0.00034 -0.00034 1.73395 A10 2.00266 -0.00001 0.00000 0.00013 0.00013 2.00279 A11 1.77396 0.00003 0.00000 -0.00026 -0.00026 1.77370 A12 1.55132 0.00000 0.00000 -0.00022 -0.00022 1.55109 A13 2.11672 0.00000 0.00000 -0.00037 -0.00037 2.11635 A14 2.09386 0.00001 0.00000 0.00040 0.00040 2.09426 A15 1.73390 -0.00004 0.00000 -0.00013 -0.00013 1.73377 A16 2.00282 -0.00001 0.00000 0.00007 0.00007 2.00289 A17 1.55024 0.00001 0.00000 0.00014 0.00014 1.55038 A18 1.77412 0.00003 0.00000 -0.00029 -0.00029 1.77383 A19 1.57514 -0.00008 0.00000 -0.00083 -0.00083 1.57432 A20 1.58686 -0.00005 0.00000 -0.00062 -0.00062 1.58624 A21 1.91863 0.00011 0.00000 0.00004 0.00004 1.91868 A22 2.01138 0.00002 0.00000 0.00047 0.00047 2.01185 A23 2.09382 -0.00002 0.00000 0.00023 0.00022 2.09404 A24 2.09465 0.00001 0.00000 -0.00007 -0.00007 2.09458 A25 1.91905 0.00008 0.00000 0.00002 0.00002 1.91907 A26 1.57459 -0.00005 0.00000 -0.00057 -0.00057 1.57402 A27 1.58520 -0.00002 0.00000 -0.00016 -0.00016 1.58505 A28 2.09403 -0.00003 0.00000 0.00013 0.00013 2.09416 A29 2.09495 0.00000 0.00000 -0.00017 -0.00017 2.09478 A30 2.01163 0.00002 0.00000 0.00036 0.00036 2.01199 D1 0.00011 0.00000 0.00000 0.00002 0.00002 0.00013 D2 2.96650 -0.00007 0.00000 -0.00072 -0.00072 2.96578 D3 -2.96601 0.00006 0.00000 0.00061 0.00061 -2.96540 D4 0.00038 0.00000 0.00000 -0.00013 -0.00013 0.00025 D5 -0.01268 0.00001 0.00000 0.00051 0.00051 -0.01218 D6 2.71427 0.00003 0.00000 0.00140 0.00140 2.71567 D7 -1.92096 0.00000 0.00000 0.00086 0.00086 -1.92009 D8 2.95132 -0.00005 0.00000 -0.00012 -0.00012 2.95120 D9 -0.60491 -0.00003 0.00000 0.00078 0.00078 -0.60414 D10 1.04305 -0.00007 0.00000 0.00024 0.00024 1.04329 D11 0.60420 0.00005 0.00000 -0.00041 -0.00041 0.60380 D12 -2.95056 0.00004 0.00000 -0.00011 -0.00011 -2.95067 D13 -1.04227 0.00006 0.00000 -0.00041 -0.00041 -1.04268 D14 -2.71471 -0.00002 0.00000 -0.00118 -0.00118 -2.71589 D15 0.01371 -0.00002 0.00000 -0.00088 -0.00088 0.01283 D16 1.92200 -0.00001 0.00000 -0.00118 -0.00118 1.92083 D17 -3.03810 0.00000 0.00000 -0.00022 -0.00022 -3.03832 D18 1.23356 -0.00002 0.00000 -0.00066 -0.00066 1.23289 D19 -0.90528 -0.00003 0.00000 -0.00032 -0.00032 -0.90560 D20 1.09105 -0.00001 0.00000 -0.00052 -0.00052 1.09054 D21 -0.92047 -0.00003 0.00000 -0.00096 -0.00096 -0.92143 D22 -3.05931 -0.00004 0.00000 -0.00062 -0.00062 -3.05993 D23 -0.91696 -0.00001 0.00000 -0.00058 -0.00058 -0.91755 D24 -2.92849 -0.00003 0.00000 -0.00103 -0.00103 -2.92952 D25 1.21586 -0.00004 0.00000 -0.00069 -0.00069 1.21517 D26 0.90304 0.00004 0.00000 0.00069 0.00069 0.90373 D27 3.03595 0.00000 0.00000 0.00059 0.00059 3.03654 D28 -1.23550 0.00002 0.00000 0.00094 0.00094 -1.23456 D29 -1.21803 0.00004 0.00000 0.00106 0.00106 -1.21698 D30 0.91488 0.00001 0.00000 0.00095 0.00095 0.91583 D31 2.92662 0.00003 0.00000 0.00131 0.00131 2.92792 D32 3.05720 0.00004 0.00000 0.00098 0.00098 3.05817 D33 -1.09308 0.00001 0.00000 0.00087 0.00087 -1.09220 D34 0.91866 0.00003 0.00000 0.00123 0.00123 0.91989 D35 0.00127 0.00000 0.00000 -0.00019 -0.00019 0.00108 D36 -1.78529 0.00002 0.00000 0.00045 0.00045 -1.78484 D37 1.80165 0.00002 0.00000 -0.00047 -0.00047 1.80119 D38 1.78813 -0.00004 0.00000 -0.00109 -0.00109 1.78704 D39 0.00158 -0.00001 0.00000 -0.00045 -0.00045 0.00113 D40 -2.69467 -0.00001 0.00000 -0.00136 -0.00136 -2.69603 D41 -1.80078 -0.00002 0.00000 0.00060 0.00060 -1.80018 D42 2.69585 0.00001 0.00000 0.00124 0.00124 2.69709 D43 -0.00039 0.00001 0.00000 0.00033 0.00033 -0.00007 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001968 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-7.434040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255688 -0.698756 -0.299728 2 1 0 1.836562 -1.223094 -1.075487 3 6 0 1.255842 0.698850 -0.299957 4 1 0 1.836746 1.222785 -1.075985 5 6 0 0.392195 -1.414070 0.507997 6 1 0 0.279318 -2.498057 0.366999 7 1 0 0.107713 -1.047036 1.506008 8 6 0 0.392788 1.414653 0.507680 9 1 0 0.108170 1.047978 1.505768 10 1 0 0.279695 2.498517 0.366094 11 6 0 -1.454958 -0.691756 -0.238132 12 1 0 -1.992365 -1.242082 0.548540 13 1 0 -1.309091 -1.241228 -1.179409 14 6 0 -1.455312 0.691083 -0.237417 15 1 0 -1.992063 1.240418 0.550356 16 1 0 -1.309683 1.241778 -1.177994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101884 0.000000 3 C 1.397606 2.152337 0.000000 4 H 2.152330 2.445879 1.101897 0.000000 5 C 1.381923 2.151764 2.421385 3.398342 0.000000 6 H 2.152975 2.476147 3.408613 4.283975 1.098931 7 H 2.167909 3.111918 2.761852 3.848159 1.100759 8 C 2.421364 3.398325 1.381851 2.151702 2.828723 9 H 2.761827 3.848114 2.167875 3.111909 2.671684 10 H 3.408582 4.283968 2.152971 2.476185 3.916775 11 C 2.711354 3.437672 3.047301 3.899074 2.119062 12 H 3.400678 4.159148 3.877888 4.834950 2.391099 13 H 2.765177 3.147422 3.334100 3.997293 2.402413 14 C 3.047139 3.899086 2.711886 3.438539 2.898378 15 H 3.876973 4.834318 3.400767 4.159937 3.568303 16 H 3.334389 3.998120 2.765436 3.148140 3.576658 6 7 8 9 10 6 H 0.000000 7 H 1.852634 0.000000 8 C 3.916882 2.671673 0.000000 9 H 3.728330 2.095013 1.100744 0.000000 10 H 4.996573 3.728260 1.098907 1.852658 0.000000 11 C 2.576164 2.368584 2.899545 2.917401 3.681297 12 H 2.602110 2.316272 3.570555 3.251601 4.380368 13 H 2.548341 3.042451 3.577201 3.802534 4.347242 14 C 3.680336 2.916099 2.119952 2.368659 2.577071 15 H 4.378240 3.248811 2.391588 2.315346 2.603392 16 H 4.347217 3.801519 2.402039 3.041454 2.547493 11 12 13 14 15 11 C 0.000000 12 H 1.100236 0.000000 13 H 1.099636 1.858137 0.000000 14 C 1.382839 2.154827 2.154658 0.000000 15 H 2.154876 2.482500 3.101145 1.100208 0.000000 16 H 2.154762 3.101054 2.483006 1.099617 1.858181 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 -1.252950 0.702674 -0.286467 2 1 0 -1.840034 1.228897 -1.056253 3 6 0 -1.257450 -0.694925 -0.286798 4 1 0 -1.847824 -1.216970 -1.056931 5 6 0 -0.379088 1.415217 0.512508 6 1 0 -0.264280 2.498862 0.370453 7 1 0 -0.085636 1.047194 1.507554 8 6 0 -0.388474 -1.413491 0.511986 9 1 0 -0.092606 -1.047807 1.507162 10 1 0 -0.280192 -2.497686 0.369179 11 6 0 1.458146 0.687247 -0.252379 12 1 0 2.005215 1.235817 0.528841 13 1 0 1.304444 1.237269 -1.192086 14 6 0 1.454210 -0.695586 -0.251771 15 1 0 1.997217 -1.246670 0.530474 16 1 0 1.297334 -1.245727 -1.190863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762368 3.8575660 2.4536289 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 142.1943918839 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) = 0.111654819943 A.U. after 10 cycles Convg = 0.8744D-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 -0.000011578 0.000051855 0.000088729 2 1 -0.000047631 0.000037653 -0.000000586 3 6 0.000009145 -0.000061597 0.000067425 4 1 -0.000049096 -0.000040804 -0.000000006 5 6 0.000079603 0.000009143 -0.000088346 6 1 0.000003300 0.000022342 0.000023793 7 1 -0.000003008 0.000005260 -0.000010117 8 6 0.000035118 -0.000029252 -0.000067745 9 1 0.000003961 -0.000000422 -0.000003705 10 1 0.000005697 -0.000016832 0.000026617 11 6 -0.000078653 0.000011802 -0.000025552 12 1 0.000038770 -0.000014039 0.000015319 13 1 0.000026657 -0.000003897 0.000001601 14 6 -0.000039354 0.000019493 -0.000027241 15 1 0.000018720 0.000012912 0.000006818 16 1 0.000008348 -0.000003618 -0.000007004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088729 RMS 0.000036246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128362 RMS 0.000024530 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10306 0.00906 0.01167 0.02218 0.02395 Eigenvalues --- 0.02603 0.02970 0.04212 0.04251 0.05249 Eigenvalues --- 0.05383 0.05514 0.05962 0.06953 0.07614 Eigenvalues --- 0.08080 0.08372 0.08437 0.08727 0.09497 Eigenvalues --- 0.09688 0.09867 0.11408 0.15561 0.15702 Eigenvalues --- 0.19939 0.20161 0.21225 0.33432 0.33558 Eigenvalues --- 0.33629 0.33685 0.33736 0.33738 0.33795 Eigenvalues --- 0.33814 0.33839 0.33894 0.43848 0.48774 Eigenvalues --- 0.50779 0.63158 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D42 D9 1 0.55976 0.54614 -0.20417 0.20160 0.17421 D11 D6 D14 R14 R3 1 -0.17297 0.15973 -0.15519 -0.14922 -0.13279 RFO step: Lambda0=3.485014549D-08 Lambda=-3.32759373D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041479 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 -0.00004 0.00000 -0.00014 -0.00014 2.08211 R2 2.64109 -0.00013 0.00000 -0.00031 -0.00031 2.64079 R3 2.61146 -0.00011 0.00000 -0.00008 -0.00008 2.61138 R4 2.08228 -0.00005 0.00000 -0.00015 -0.00015 2.08213 R5 2.61132 -0.00008 0.00000 0.00000 0.00000 2.61132 R6 2.07668 -0.00003 0.00000 -0.00008 -0.00008 2.07659 R7 2.08013 -0.00001 0.00000 0.00001 0.00001 2.08014 R8 4.00445 0.00002 0.00000 -0.00029 -0.00029 4.00416 R9 2.08011 0.00000 0.00000 0.00003 0.00003 2.08014 R10 2.07663 -0.00002 0.00000 -0.00006 -0.00006 2.07657 R11 4.00613 0.00001 0.00000 -0.00106 -0.00106 4.00507 R12 2.07914 0.00000 0.00000 0.00002 0.00002 2.07916 R13 2.07801 0.00000 0.00000 0.00004 0.00004 2.07805 R14 2.61319 0.00001 0.00000 0.00025 0.00025 2.61344 R15 2.07909 0.00000 0.00000 0.00004 0.00004 2.07913 R16 2.07798 0.00001 0.00000 0.00006 0.00006 2.07803 A1 2.06654 -0.00002 0.00000 -0.00015 -0.00015 2.06638 A2 2.08815 0.00001 0.00000 0.00009 0.00009 2.08824 A3 2.11506 0.00002 0.00000 -0.00006 -0.00006 2.11500 A4 2.06651 -0.00003 0.00000 -0.00014 -0.00014 2.06637 A5 2.11512 0.00002 0.00000 -0.00011 -0.00011 2.11501 A6 2.08814 0.00000 0.00000 0.00011 0.00011 2.08825 A7 2.09413 0.00001 0.00000 0.00022 0.00022 2.09435 A8 2.11628 -0.00001 0.00000 -0.00022 -0.00022 2.11606 A9 1.73395 0.00000 0.00000 -0.00004 -0.00004 1.73391 A10 2.00279 0.00000 0.00000 -0.00009 -0.00009 2.00270 A11 1.77370 -0.00001 0.00000 0.00007 0.00007 1.77378 A12 1.55109 0.00000 0.00000 0.00015 0.00015 1.55125 A13 2.11635 -0.00001 0.00000 -0.00029 -0.00029 2.11606 A14 2.09426 0.00001 0.00000 0.00020 0.00020 2.09446 A15 1.73377 0.00000 0.00000 0.00008 0.00008 1.73384 A16 2.00289 -0.00001 0.00000 -0.00015 -0.00015 2.00274 A17 1.55038 0.00002 0.00000 0.00047 0.00047 1.55085 A18 1.77383 -0.00001 0.00000 0.00003 0.00003 1.77386 A19 1.57432 -0.00002 0.00000 -0.00028 -0.00028 1.57404 A20 1.58624 -0.00001 0.00000 -0.00024 -0.00024 1.58600 A21 1.91868 -0.00001 0.00000 -0.00002 -0.00002 1.91865 A22 2.01185 0.00000 0.00000 0.00011 0.00011 2.01196 A23 2.09404 0.00002 0.00000 0.00024 0.00024 2.09428 A24 2.09458 0.00000 0.00000 -0.00012 -0.00012 2.09446 A25 1.91907 -0.00004 0.00000 -0.00011 -0.00011 1.91895 A26 1.57402 0.00000 0.00000 -0.00008 -0.00008 1.57394 A27 1.58505 0.00002 0.00000 0.00026 0.00026 1.58531 A28 2.09416 0.00002 0.00000 0.00018 0.00018 2.09434 A29 2.09478 -0.00001 0.00000 -0.00022 -0.00022 2.09456 A30 2.01199 0.00000 0.00000 0.00002 0.00002 2.01201 D1 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D2 2.96578 -0.00001 0.00000 -0.00093 -0.00093 2.96484 D3 -2.96540 0.00001 0.00000 0.00079 0.00079 -2.96461 D4 0.00025 0.00000 0.00000 -0.00011 -0.00011 0.00015 D5 -0.01218 0.00002 0.00000 0.00103 0.00103 -0.01115 D6 2.71567 0.00002 0.00000 0.00077 0.00077 2.71644 D7 -1.92009 0.00002 0.00000 0.00088 0.00088 -1.91921 D8 2.95120 0.00001 0.00000 0.00016 0.00016 2.95137 D9 -0.60414 0.00000 0.00000 -0.00009 -0.00009 -0.60423 D10 1.04329 0.00001 0.00000 0.00002 0.00002 1.04330 D11 0.60380 0.00000 0.00000 0.00032 0.00032 0.60412 D12 -2.95067 -0.00001 0.00000 -0.00039 -0.00039 -2.95106 D13 -1.04268 -0.00002 0.00000 -0.00023 -0.00023 -1.04290 D14 -2.71589 -0.00001 0.00000 -0.00061 -0.00061 -2.71650 D15 0.01283 -0.00003 0.00000 -0.00132 -0.00132 0.01151 D16 1.92083 -0.00003 0.00000 -0.00116 -0.00116 1.91967 D17 -3.03832 0.00001 0.00000 0.00002 0.00002 -3.03830 D18 1.23289 0.00001 0.00000 -0.00009 -0.00009 1.23281 D19 -0.90560 0.00002 0.00000 0.00016 0.00016 -0.90544 D20 1.09054 -0.00001 0.00000 -0.00023 -0.00023 1.09031 D21 -0.92143 -0.00001 0.00000 -0.00034 -0.00034 -0.92177 D22 -3.05993 0.00000 0.00000 -0.00009 -0.00009 -3.06002 D23 -0.91755 0.00000 0.00000 -0.00018 -0.00018 -0.91772 D24 -2.92952 0.00000 0.00000 -0.00028 -0.00028 -2.92980 D25 1.21517 0.00001 0.00000 -0.00004 -0.00004 1.21513 D26 0.90373 -0.00001 0.00000 0.00041 0.00041 0.90414 D27 3.03654 0.00000 0.00000 0.00054 0.00054 3.03708 D28 -1.23456 -0.00001 0.00000 0.00056 0.00056 -1.23399 D29 -1.21698 -0.00001 0.00000 0.00061 0.00061 -1.21637 D30 0.91583 0.00000 0.00000 0.00074 0.00074 0.91657 D31 2.92792 0.00000 0.00000 0.00076 0.00076 2.92868 D32 3.05817 0.00000 0.00000 0.00066 0.00066 3.05883 D33 -1.09220 0.00001 0.00000 0.00079 0.00079 -1.09141 D34 0.91989 0.00001 0.00000 0.00081 0.00081 0.92070 D35 0.00108 -0.00001 0.00000 -0.00032 -0.00032 0.00075 D36 -1.78484 0.00001 0.00000 -0.00023 -0.00023 -1.78507 D37 1.80119 -0.00001 0.00000 -0.00018 -0.00018 1.80101 D38 1.78704 -0.00003 0.00000 -0.00056 -0.00056 1.78648 D39 0.00113 -0.00001 0.00000 -0.00047 -0.00047 0.00066 D40 -2.69603 -0.00003 0.00000 -0.00042 -0.00042 -2.69645 D41 -1.80018 0.00001 0.00000 0.00006 0.00006 -1.80012 D42 2.69709 0.00003 0.00000 0.00015 0.00015 2.69724 D43 -0.00007 0.00001 0.00000 0.00020 0.00020 0.00013 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.489617D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3976 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3819 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1019 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,14) 2.12 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3828 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.4038 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6424 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1839 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.4022 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1874 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6416 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9848 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2536 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3479 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.7516 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.6257 -DE/DX = 0.0 ! ! A12 A(7,5,11) 88.8712 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.2578 -DE/DX = 0.0 ! ! A14 A(3,8,10) 119.9924 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.3376 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7571 -DE/DX = 0.0 ! ! A17 A(9,8,14) 88.8301 -DE/DX = 0.0 ! ! A18 A(10,8,14) 101.6329 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.2017 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8848 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.9321 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2704 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9798 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0107 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9544 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.1847 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.8164 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9865 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0219 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0075 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.9266 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.9047 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0144 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6976 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 155.5964 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -110.0132 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.0915 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.6144 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 59.7759 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 34.595 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -169.0612 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) -59.7409 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -155.6089 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.7349 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) 110.0552 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) -174.0831 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) 70.6397 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) -51.8873 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 62.4831 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -52.7941 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -175.3211 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -52.5716 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -167.8489 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 69.6242 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) 51.7798 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 173.9808 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -70.7348 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.7277 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 52.4733 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 167.7577 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 175.2204 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -62.5785 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 52.7058 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0616 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.2638 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 103.2004 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.3901 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0646 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -154.4711 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -103.1427 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 154.5319 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255688 -0.698756 -0.299728 2 1 0 1.836562 -1.223094 -1.075487 3 6 0 1.255842 0.698850 -0.299957 4 1 0 1.836746 1.222785 -1.075985 5 6 0 0.392195 -1.414070 0.507997 6 1 0 0.279318 -2.498057 0.366999 7 1 0 0.107713 -1.047036 1.506008 8 6 0 0.392788 1.414653 0.507680 9 1 0 0.108170 1.047978 1.505768 10 1 0 0.279695 2.498517 0.366094 11 6 0 -1.454958 -0.691756 -0.238132 12 1 0 -1.992365 -1.242082 0.548540 13 1 0 -1.309091 -1.241228 -1.179409 14 6 0 -1.455312 0.691083 -0.237417 15 1 0 -1.992063 1.240418 0.550356 16 1 0 -1.309683 1.241778 -1.177994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101884 0.000000 3 C 1.397606 2.152337 0.000000 4 H 2.152330 2.445879 1.101897 0.000000 5 C 1.381923 2.151764 2.421385 3.398342 0.000000 6 H 2.152975 2.476147 3.408613 4.283975 1.098931 7 H 2.167909 3.111918 2.761852 3.848159 1.100759 8 C 2.421364 3.398325 1.381851 2.151702 2.828723 9 H 2.761827 3.848114 2.167875 3.111909 2.671684 10 H 3.408582 4.283968 2.152971 2.476185 3.916775 11 C 2.711354 3.437672 3.047301 3.899074 2.119062 12 H 3.400678 4.159148 3.877888 4.834950 2.391099 13 H 2.765177 3.147422 3.334100 3.997293 2.402413 14 C 3.047139 3.899086 2.711886 3.438539 2.898378 15 H 3.876973 4.834318 3.400767 4.159937 3.568303 16 H 3.334389 3.998120 2.765436 3.148140 3.576658 6 7 8 9 10 6 H 0.000000 7 H 1.852634 0.000000 8 C 3.916882 2.671673 0.000000 9 H 3.728330 2.095013 1.100744 0.000000 10 H 4.996573 3.728260 1.098907 1.852658 0.000000 11 C 2.576164 2.368584 2.899545 2.917401 3.681297 12 H 2.602110 2.316272 3.570555 3.251601 4.380368 13 H 2.548341 3.042451 3.577201 3.802534 4.347242 14 C 3.680336 2.916099 2.119952 2.368659 2.577071 15 H 4.378240 3.248811 2.391588 2.315346 2.603392 16 H 4.347217 3.801519 2.402039 3.041454 2.547493 11 12 13 14 15 11 C 0.000000 12 H 1.100236 0.000000 13 H 1.099636 1.858137 0.000000 14 C 1.382839 2.154827 2.154658 0.000000 15 H 2.154876 2.482500 3.101145 1.100208 0.000000 16 H 2.154762 3.101054 2.483006 1.099617 1.858181 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 -1.252950 0.702674 -0.286467 2 1 0 -1.840034 1.228897 -1.056253 3 6 0 -1.257450 -0.694925 -0.286798 4 1 0 -1.847824 -1.216970 -1.056931 5 6 0 -0.379088 1.415217 0.512508 6 1 0 -0.264280 2.498862 0.370453 7 1 0 -0.085636 1.047194 1.507554 8 6 0 -0.388474 -1.413491 0.511986 9 1 0 -0.092606 -1.047807 1.507162 10 1 0 -0.280192 -2.497686 0.369179 11 6 0 1.458146 0.687247 -0.252379 12 1 0 2.005215 1.235817 0.528841 13 1 0 1.304444 1.237269 -1.192086 14 6 0 1.454210 -0.695586 -0.251771 15 1 0 1.997217 -1.246670 0.530474 16 1 0 1.297334 -1.245727 -1.190863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762368 3.8575660 2.4536289 ********************************************************************** 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 -- -1.36466 -1.17083 -1.10550 -0.89136 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61835 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45569 -0.43858 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32390 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16105 0.16358 0.16857 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165180 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165062 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878524 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169092 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897627 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890041 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169254 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890018 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897603 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895394 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892006 0.000000 0.000000 0.000000 14 C 0.000000 4.212230 0.000000 0.000000 15 H 0.000000 0.000000 0.895405 0.000000 16 H 0.000000 0.000000 0.000000 0.891968 Mulliken atomic charges: 1 1 C -0.165180 2 H 0.121485 3 C -0.165062 4 H 0.121476 5 C -0.169092 6 H 0.102373 7 H 0.109959 8 C -0.169254 9 H 0.109982 10 H 0.102397 11 C -0.212083 12 H 0.104606 13 H 0.107994 14 C -0.212230 15 H 0.104595 16 H 0.108032 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043695 3 C -0.043587 5 C 0.043240 8 C 0.043126 11 C 0.000517 14 C 0.000398 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5452 Y= -0.0013 Z= 0.1269 Tot= 0.5598 N-N= 1.421943918839D+02 E-N=-2.403572440107D+02 KE=-2.140057234088D+01 1|1|UNPC-CHWS-107|FTS|RAM1|ZDO|C6H10|YY2809|08-Nov-2011|0||# opt=(ts,m odredundant) am1 geom=connectivity||transition_thirdopt_am1_new||0,1|C ,1.2556875348,-0.6987563227,-0.2997281687|H,1.8365622601,-1.2230944552 ,-1.0754874671|C,1.2558419789,0.6988499959,-0.2999569609|H,1.836746439 6,1.2227847391,-1.0759846|C,0.3921954306,-1.4140699963,0.5079967992|H, 0.2793184834,-2.4980567579,0.3669985111|H,0.1077129447,-1.0470357603,1 .5060080187|C,0.3927882464,1.4146529504,0.5076797281|H,0.1081704681,1. 0479776464,1.5057677442|H,0.2796952243,2.4985165844,0.3660939439|C,-1. 4549581662,-0.6917557617,-0.238131984|H,-1.9923653131,-1.2420816332,0. 5485402768|H,-1.3090912715,-1.2412278739,-1.1794088469|C,-1.4553121325 ,0.6910827125,-0.2374173076|H,-1.9920628173,1.2404181067,0.5503558167| H,-1.3096827501,1.241778106,-1.1779941535||Version=IA32W-G09RevB.01|St ate=1-A|HF=0.1116548|RMSD=8.744e-009|RMSF=3.625e-005|Dipole=-0.2139981 ,-0.0001664,0.0520844|PG=C01 [X(C6H10)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 08 14:32:09 2011.