Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89135 -0.85133 0.34716 C -0.13084 -1.4722 -0.58703 H -1.37676 -1.42464 1.10912 H 0.35458 -0.89889 -1.349 H -0.0158 -2.53572 -0.56266 C -1.04202 0.54158 0.31524 C -0.42722 1.2677 -0.64982 H -1.64248 1.03179 1.05283 H -0.54227 2.33122 -0.6742 H 0.17324 0.77749 -1.38741 C 1.00062 0.90529 0.3505 C 1.20452 -0.43448 0.34616 H 0.14305 1.31434 0.84258 H 1.6972 1.55404 -0.13816 H 2.06209 -0.84354 -0.14592 H 0.50793 -1.08324 0.83482 Add virtual bond connecting atoms H13 and C6 Dist= 2.85D+00. Add virtual bond connecting atoms H13 and C7 Dist= 3.02D+00. Add virtual bond connecting atoms H16 and C1 Dist= 2.83D+00. Add virtual bond connecting atoms H16 and C2 Dist= 3.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.4999 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.6065 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3552 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.5098 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.5983 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3552 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.07 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.0 calculate D2E/DX2 analytically ! ! A4 A(3,1,16) 96.2495 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 105.1529 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 120.0 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,2,5) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,2,16) 108.6717 calculate D2E/DX2 analytically ! ! A10 A(5,2,16) 100.238 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 120.0 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 114.6055 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 88.0066 calculate D2E/DX2 analytically ! ! A16 A(6,7,9) 120.0 calculate D2E/DX2 analytically ! ! A17 A(6,7,10) 120.0 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.0 calculate D2E/DX2 analytically ! ! A19 A(9,7,13) 91.7549 calculate D2E/DX2 analytically ! ! A20 A(10,7,13) 117.1808 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 120.0 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 120.0 calculate D2E/DX2 analytically ! ! A24 A(11,12,15) 120.0 calculate D2E/DX2 analytically ! ! A25 A(11,12,16) 120.0 calculate D2E/DX2 analytically ! ! A26 A(15,12,16) 120.0 calculate D2E/DX2 analytically ! ! A27 A(6,13,11) 105.8295 calculate D2E/DX2 analytically ! ! A28 A(7,13,11) 81.1057 calculate D2E/DX2 analytically ! ! A29 A(1,16,12) 111.415 calculate D2E/DX2 analytically ! ! A30 A(2,16,12) 90.0834 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) -179.9999 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -77.2778 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,13) 102.7222 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) 73.3468 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,8) -106.6532 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,13) -3.931 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,12) -168.1401 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,12) -44.7207 calculate D2E/DX2 analytically ! ! D16 D(4,2,16,12) -3.2054 calculate D2E/DX2 analytically ! ! D17 D(5,2,16,12) 123.4751 calculate D2E/DX2 analytically ! ! D18 D(1,6,7,9) 179.9999 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,9) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(8,6,7,10) 179.9999 calculate D2E/DX2 analytically ! ! D22 D(1,6,13,11) 49.3992 calculate D2E/DX2 analytically ! ! D23 D(8,6,13,11) 171.6978 calculate D2E/DX2 analytically ! ! D24 D(9,7,13,11) -117.7901 calculate D2E/DX2 analytically ! ! D25 D(10,7,13,11) 7.5245 calculate D2E/DX2 analytically ! ! D26 D(13,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D27 D(13,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(14,11,12,16) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,11,13,6) -50.9062 calculate D2E/DX2 analytically ! ! D31 D(12,11,13,7) -96.6544 calculate D2E/DX2 analytically ! ! D32 D(14,11,13,6) 129.0938 calculate D2E/DX2 analytically ! ! D33 D(14,11,13,7) 83.3456 calculate D2E/DX2 analytically ! ! D34 D(11,12,16,1) 53.9252 calculate D2E/DX2 analytically ! ! D35 D(11,12,16,2) 102.107 calculate D2E/DX2 analytically ! ! D36 D(15,12,16,1) -126.0748 calculate D2E/DX2 analytically ! ! D37 D(15,12,16,2) -77.893 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 95 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891348 -0.851330 0.347157 2 6 0 -0.130839 -1.472201 -0.587034 3 1 0 -1.376765 -1.424638 1.109120 4 1 0 0.354577 -0.898893 -1.348997 5 1 0 -0.015796 -2.535720 -0.562663 6 6 0 -1.042023 0.541581 0.315237 7 6 0 -0.427224 1.267700 -0.649823 8 1 0 -1.642483 1.031791 1.052829 9 1 0 -0.542269 2.331218 -0.674195 10 1 0 0.173236 0.777490 -1.387415 11 6 0 1.000617 0.905287 0.350497 12 6 0 1.204515 -0.434479 0.346159 13 1 0 0.143047 1.314344 0.842580 14 1 0 1.697198 1.554045 -0.138162 15 1 0 2.062085 -0.843536 -0.145925 16 1 0 0.507933 -1.083237 0.834818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 3.052261 0.000000 5 H 2.105120 1.070000 2.425200 1.853294 0.000000 6 C 1.401400 2.387397 2.146700 2.606747 3.360599 7 C 2.387397 2.756600 3.353236 2.407111 3.826600 8 H 2.146700 3.353236 2.471400 3.672133 4.240643 9 H 3.360599 3.826600 4.240643 3.419548 4.896600 10 H 2.606747 2.407111 3.672133 1.686600 3.419548 11 C 2.581714 2.794925 3.414089 2.561389 3.702362 12 C 2.136916 1.931551 2.868019 1.952340 2.594288 13 H 2.450624 3.143826 3.143707 3.121887 4.101576 14 H 3.566782 3.563899 4.458421 3.047238 4.454293 15 H 2.994321 2.323514 3.706549 2.089505 2.711964 16 H 1.499861 1.606545 1.934912 2.196941 2.082534 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 2.105120 1.070000 2.425200 0.000000 10 H 2.105120 1.070000 3.052261 1.853294 0.000000 11 C 2.075067 1.780649 2.737745 2.337470 1.929048 12 C 2.449609 2.559681 3.279440 3.426581 2.353228 13 H 1.509849 1.598328 1.819933 1.950461 2.293905 14 H 2.955333 2.203851 3.583948 2.430338 2.118049 15 H 3.430264 3.302709 4.321769 4.140143 2.781505 16 H 2.304856 2.933527 3.024097 3.877956 2.917643 11 12 13 14 15 11 C 0.000000 12 C 1.355200 0.000000 13 H 1.070000 2.105120 0.000000 14 H 1.070000 2.105120 1.853294 0.000000 15 H 2.105120 1.070000 3.052261 2.425200 0.000000 16 H 2.105120 1.070000 2.425200 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887310 -0.855458 -0.317440 2 6 0 -1.476358 -0.042374 0.592770 3 1 0 -1.479734 -1.337343 -1.066921 4 1 0 -0.883934 0.439511 1.342251 5 1 0 -2.533866 0.117713 0.561948 6 6 0 0.497728 -1.065128 -0.277072 7 6 0 1.248058 -0.454802 0.672178 8 1 0 0.962811 -1.707098 -0.995731 9 1 0 2.305565 -0.614890 0.703001 10 1 0 0.782974 0.187170 1.390836 11 6 0 0.949446 0.958060 -0.369631 12 6 0 -0.380261 1.219628 -0.375119 13 1 0 1.321910 0.069870 -0.835774 14 1 0 1.626853 1.639728 0.100846 15 1 0 -0.752725 2.107818 0.091024 16 1 0 -1.057667 0.537960 -0.845596 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6274422 4.3809244 3.1748357 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 150.9671613747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.391168863121 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0180 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.74D-02 Max=1.01D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=4.04D-03 Max=4.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=9.74D-04 Max=1.04D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.41D-04 Max=2.19D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-05 Max=3.26D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.81D-06 Max=6.28D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.53D-06 Max=1.55D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.71D-07 Max=2.50D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 30 RMS=4.73D-08 Max=3.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.84D-09 Max=4.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55871 -1.21239 -1.11283 -0.91360 -0.78385 Alpha occ. eigenvalues -- -0.71243 -0.66291 -0.62457 -0.55050 -0.52378 Alpha occ. eigenvalues -- -0.50657 -0.47011 -0.46327 -0.43564 -0.41560 Alpha occ. eigenvalues -- -0.31598 -0.29737 Alpha virt. eigenvalues -- 0.01570 0.04306 0.09786 0.14223 0.15194 Alpha virt. eigenvalues -- 0.15923 0.16006 0.16451 0.17412 0.17893 Alpha virt. eigenvalues -- 0.18552 0.19029 0.20313 0.20646 0.20927 Alpha virt. eigenvalues -- 0.21083 0.21469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.186609 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193396 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.868085 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872438 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879407 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224827 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.160844 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867306 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883813 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875765 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.273930 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.296754 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.830133 0.000000 0.000000 0.000000 14 H 0.000000 0.879881 0.000000 0.000000 15 H 0.000000 0.000000 0.886733 0.000000 16 H 0.000000 0.000000 0.000000 0.820080 Mulliken charges: 1 1 C -0.186609 2 C -0.193396 3 H 0.131915 4 H 0.127562 5 H 0.120593 6 C -0.224827 7 C -0.160844 8 H 0.132694 9 H 0.116187 10 H 0.124235 11 C -0.273930 12 C -0.296754 13 H 0.169867 14 H 0.120119 15 H 0.113267 16 H 0.179920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054694 2 C 0.054760 6 C -0.092133 7 C 0.079578 11 C 0.016056 12 C -0.003567 APT charges: 1 1 C -0.186609 2 C -0.193396 3 H 0.131915 4 H 0.127562 5 H 0.120593 6 C -0.224827 7 C -0.160844 8 H 0.132694 9 H 0.116187 10 H 0.124235 11 C -0.273930 12 C -0.296754 13 H 0.169867 14 H 0.120119 15 H 0.113267 16 H 0.179920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.054694 2 C 0.054760 6 C -0.092133 7 C 0.079578 11 C 0.016056 12 C -0.003567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1079 Y= 0.2086 Z= 0.5700 Tot= 0.6165 N-N= 1.509671613747D+02 E-N=-2.562551560433D+02 KE=-2.177659594819D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.639 -1.230 46.920 -1.115 2.051 25.836 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.150070927 0.033202596 -0.003108612 2 6 0.005670771 -0.026337469 -0.054534849 3 1 -0.015781851 -0.011500827 0.018923295 4 1 -0.007084695 -0.007858893 -0.049475637 5 1 0.005606418 -0.021750938 -0.004599331 6 6 -0.160930841 -0.082767722 0.001026945 7 6 0.020949918 0.026162560 -0.058454492 8 1 -0.020946307 0.007964868 0.018464106 9 1 -0.008194217 0.025897658 -0.012580006 10 1 -0.012745334 0.002241015 -0.056910605 11 6 0.065980036 0.052771550 -0.010103828 12 6 0.106151996 -0.031874694 0.010719765 13 1 0.053843243 0.049607476 0.105745263 14 1 0.026317017 0.018059454 0.001413880 15 1 0.025199634 -0.009807141 -0.000897429 16 1 0.066035140 -0.024009494 0.094371535 ------------------------------------------------------------------- Cartesian Forces: Max 0.160930841 RMS 0.051106819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121610851 RMS 0.037404975 Search for a saddle point. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21985 -0.00276 0.01248 0.01410 0.01718 Eigenvalues --- 0.02101 0.02335 0.02630 0.02828 0.03747 Eigenvalues --- 0.03872 0.04600 0.05336 0.06461 0.06879 Eigenvalues --- 0.07680 0.07888 0.08414 0.09109 0.09213 Eigenvalues --- 0.10285 0.10710 0.11794 0.14353 0.15348 Eigenvalues --- 0.17758 0.18866 0.27296 0.35420 0.38937 Eigenvalues --- 0.39564 0.40107 0.40263 0.41719 0.42195 Eigenvalues --- 0.42405 0.42979 0.43381 0.50229 0.63158 Eigenvalues --- 0.66123 0.91504 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 A9 1 0.34725 0.31680 -0.25104 0.22711 -0.20057 R13 R8 R1 A29 A20 1 0.19895 -0.19342 -0.19166 0.18803 -0.18199 RFO step: Lambda0=1.928037839D-02 Lambda=-1.88785912D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.04328116 RMS(Int)= 0.00249078 Iteration 2 RMS(Cart)= 0.00187949 RMS(Int)= 0.00145531 Iteration 3 RMS(Cart)= 0.00000820 RMS(Int)= 0.00145529 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.06994 0.00000 0.04418 0.04370 2.60466 R2 2.02201 0.02680 0.00000 0.01975 0.01975 2.04175 R3 2.64826 0.02604 0.00000 -0.02776 -0.02775 2.62052 R4 2.83433 0.12161 0.00000 0.11858 0.11903 2.95336 R5 2.02201 0.02781 0.00000 0.01548 0.01548 2.03749 R6 2.02201 0.02212 0.00000 0.01467 0.01467 2.03668 R7 3.03593 0.09506 0.00000 0.07924 0.07947 3.11540 R8 2.56096 0.08220 0.00000 0.06853 0.06958 2.63054 R9 2.02201 0.02813 0.00000 0.01472 0.01472 2.03672 R10 2.85320 0.11823 0.00000 0.15618 0.15624 3.00944 R11 2.02201 0.02691 0.00000 0.01935 0.01935 2.04136 R12 2.02201 0.03105 0.00000 0.02449 0.02449 2.04650 R13 3.02040 0.10150 0.00000 0.03803 0.03677 3.05717 R14 2.56096 0.07769 0.00000 0.05873 0.05873 2.61968 R15 2.02201 0.09304 0.00000 0.02024 0.02053 2.04254 R16 2.02201 0.02744 0.00000 0.01981 0.01981 2.04181 R17 2.02201 0.02436 0.00000 0.01114 0.01114 2.03315 R18 2.02201 0.09130 0.00000 0.04019 0.03994 2.06194 A1 2.09440 -0.01593 0.00000 -0.00861 -0.00856 2.08584 A2 2.09440 0.02994 0.00000 0.01551 0.01519 2.10958 A3 2.09440 -0.01401 0.00000 -0.00690 -0.00665 2.08775 A4 1.67987 0.00245 0.00000 0.01578 0.01524 1.69511 A5 1.83526 -0.00041 0.00000 -0.00296 -0.00232 1.83295 A6 2.09440 0.02561 0.00000 0.03616 0.03636 2.13076 A7 2.09440 -0.01105 0.00000 -0.01267 -0.01276 2.08164 A8 2.09440 -0.01455 0.00000 -0.02348 -0.02364 2.07075 A9 1.89668 0.01565 0.00000 -0.01967 -0.01970 1.87698 A10 1.74948 -0.00225 0.00000 0.00024 0.00027 1.74975 A11 2.09440 0.02982 0.00000 -0.01825 -0.01905 2.07535 A12 2.09440 -0.01246 0.00000 0.00607 0.00563 2.10003 A13 2.00024 -0.01885 0.00000 -0.00979 -0.01147 1.98877 A14 2.09440 -0.01737 0.00000 0.01218 0.01174 2.10614 A15 1.53601 0.01300 0.00000 0.00135 0.00222 1.53822 A16 2.09440 -0.00818 0.00000 -0.00265 -0.00802 2.08638 A17 2.09440 0.02308 0.00000 -0.00523 -0.01214 2.08225 A18 2.09440 -0.01489 0.00000 0.00788 0.00045 2.09484 A19 1.60142 0.01372 0.00000 0.00600 0.00462 1.60604 A20 2.04519 0.00983 0.00000 0.11984 0.12071 2.16590 A21 2.09440 -0.02950 0.00000 -0.00928 -0.01168 2.08272 A22 2.09440 0.01496 0.00000 -0.00644 -0.00919 2.08520 A23 2.09440 0.01454 0.00000 0.01573 0.01276 2.10715 A24 2.09440 0.01909 0.00000 0.00308 0.00267 2.09706 A25 2.09440 -0.03512 0.00000 -0.02102 -0.02180 2.07260 A26 2.09440 0.01603 0.00000 0.01793 0.01744 2.11184 A27 1.84707 0.06057 0.00000 -0.02135 -0.02125 1.82582 A28 1.41556 0.06846 0.00000 -0.07123 -0.07073 1.34483 A29 1.94456 0.05470 0.00000 0.02541 0.02541 1.96997 A30 1.57225 0.05892 0.00000 0.03865 0.03873 1.61098 D1 3.14159 -0.02060 0.00000 0.01315 0.01316 -3.12843 D2 0.00000 0.00777 0.00000 0.00354 0.00347 0.00347 D3 0.00000 -0.02914 0.00000 0.01915 0.01924 0.01924 D4 -3.14159 -0.00077 0.00000 0.00954 0.00955 -3.13204 D5 0.00000 0.00125 0.00000 -0.07046 -0.06994 -0.06994 D6 -3.14159 0.01047 0.00000 -0.00837 -0.00833 3.13327 D7 -1.34875 0.00680 0.00000 -0.00977 -0.01010 -1.35886 D8 -3.14159 -0.00729 0.00000 -0.06446 -0.06385 3.07775 D9 0.00000 0.00193 0.00000 -0.00237 -0.00224 -0.00224 D10 1.79284 -0.00174 0.00000 -0.00377 -0.00401 1.78883 D11 1.28014 -0.00367 0.00000 -0.07888 -0.07813 1.20202 D12 -1.86145 0.00555 0.00000 -0.01679 -0.01652 -1.87797 D13 -0.06861 0.00188 0.00000 -0.01819 -0.01829 -0.08690 D14 -2.93460 0.00916 0.00000 0.00651 0.00694 -2.92766 D15 -0.78052 -0.00514 0.00000 0.00439 0.00510 -0.77542 D16 -0.05595 -0.00032 0.00000 0.04802 0.04765 -0.00829 D17 2.15505 -0.01096 0.00000 0.01158 0.01167 2.16672 D18 3.14159 -0.00009 0.00000 -0.01800 -0.01766 3.12393 D19 0.00000 0.03962 0.00000 0.19546 0.19421 0.19421 D20 0.00000 -0.00931 0.00000 -0.08009 -0.07950 -0.07950 D21 3.14159 0.03039 0.00000 0.13336 0.13238 -3.00921 D22 0.86218 0.00184 0.00000 0.05299 0.05395 0.91613 D23 2.99669 -0.01013 0.00000 0.05811 0.05859 3.05528 D24 -2.05583 -0.00115 0.00000 0.02008 0.01868 -2.03714 D25 0.13133 -0.00605 0.00000 0.08150 0.08197 0.21330 D26 3.14159 -0.00205 0.00000 0.02940 0.02937 -3.11222 D27 0.00000 0.00293 0.00000 0.09161 0.09119 0.09119 D28 0.00000 -0.00508 0.00000 -0.10715 -0.10617 -0.10617 D29 3.14159 -0.00010 0.00000 -0.04494 -0.04435 3.09724 D30 -0.88848 0.00980 0.00000 -0.07556 -0.07630 -0.96478 D31 -1.68694 0.00763 0.00000 -0.04288 -0.04241 -1.72935 D32 2.25311 0.01282 0.00000 0.06099 0.06099 2.31410 D33 1.45466 0.01066 0.00000 0.09367 0.09488 1.54953 D34 0.94117 -0.01989 0.00000 -0.03696 -0.03694 0.90423 D35 1.78210 -0.01766 0.00000 -0.04234 -0.04174 1.74036 D36 -2.20042 -0.01491 0.00000 0.02525 0.02542 -2.17500 D37 -1.35949 -0.01268 0.00000 0.01987 0.02062 -1.33887 Item Value Threshold Converged? Maximum Force 0.121611 0.000450 NO RMS Force 0.037405 0.000300 NO Maximum Displacement 0.111384 0.001800 NO RMS Displacement 0.043039 0.001200 NO Predicted change in Energy=-7.062185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926393 -0.850365 0.345597 2 6 0 -0.156010 -1.492941 -0.599598 3 1 0 -1.417605 -1.428893 1.114613 4 1 0 0.361955 -0.955692 -1.377785 5 1 0 -0.057843 -2.565449 -0.558849 6 6 0 -1.084635 0.527013 0.317797 7 6 0 -0.384286 1.265798 -0.631638 8 1 0 -1.695294 1.019604 1.056765 9 1 0 -0.512534 2.337596 -0.673121 10 1 0 0.121797 0.748990 -1.437611 11 6 0 1.012465 0.944688 0.341979 12 6 0 1.258332 -0.419592 0.349374 13 1 0 0.164698 1.332869 0.888673 14 1 0 1.736672 1.612987 -0.101128 15 1 0 2.113790 -0.817370 -0.167843 16 1 0 0.539353 -1.079824 0.836957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378327 0.000000 3 H 1.080449 2.129376 0.000000 4 H 2.154293 1.078193 3.098839 0.000000 5 H 2.124598 1.077762 2.437456 1.854240 0.000000 6 C 1.386717 2.405030 2.138072 2.676945 3.374335 7 C 2.393118 2.768353 3.373203 2.459396 3.845819 8 H 2.143305 3.380210 2.464872 3.749814 4.259585 9 H 3.372263 3.847795 4.266331 3.479515 4.925409 10 H 2.614664 2.409501 3.691447 1.722555 3.433657 11 C 2.642234 2.862505 3.483690 2.644276 3.778640 12 C 2.226792 2.013203 2.960560 2.018408 2.676170 13 H 2.500385 3.209830 3.190934 3.226958 4.164341 14 H 3.655076 3.671172 4.547584 3.180851 4.570461 15 H 3.083410 2.407239 3.806495 2.133546 2.815076 16 H 1.562849 1.648601 2.007144 2.225300 2.124147 6 7 8 9 10 6 C 0.000000 7 C 1.392019 0.000000 8 H 1.077787 2.151757 0.000000 9 H 2.141828 1.080240 2.475587 0.000000 10 H 2.141543 1.082960 3.097897 1.873630 0.000000 11 C 2.138426 1.732615 2.801516 2.301357 1.999631 12 C 2.527162 2.549728 3.360892 3.432717 2.418803 13 H 1.592526 1.617785 1.893664 1.976694 2.398823 14 H 3.051984 2.213694 3.670315 2.431289 2.267266 15 H 3.503303 3.285586 4.402642 4.136023 2.834401 16 H 2.342816 2.917502 3.074014 3.881437 2.948316 11 12 13 14 15 11 C 0.000000 12 C 1.386277 0.000000 13 H 1.080865 2.134947 0.000000 14 H 1.080482 2.136150 1.878636 0.000000 15 H 2.139552 1.075894 3.088480 2.460345 0.000000 16 H 2.137168 1.091134 2.442156 3.092701 1.886095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952914 -0.820106 -0.322690 2 6 0 -1.509510 0.056626 0.583581 3 1 0 -1.576347 -1.264534 -1.085045 4 1 0 -0.923890 0.532959 1.353421 5 1 0 -2.561201 0.283417 0.519668 6 6 0 0.394131 -1.144160 -0.264023 7 6 0 1.199683 -0.505328 0.674432 8 1 0 0.818552 -1.836702 -0.972456 9 1 0 2.246969 -0.761842 0.740094 10 1 0 0.737457 0.088869 1.452944 11 6 0 1.066109 0.884030 -0.352114 12 6 0 -0.257483 1.294134 -0.393143 13 1 0 1.355117 -0.023993 -0.862248 14 1 0 1.811818 1.536811 0.078277 15 1 0 -0.554653 2.209891 0.087095 16 1 0 -0.993916 0.643945 -0.868006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4135448 4.2884071 3.0659889 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 149.4848203404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999192 0.003577 0.007239 0.039370 Ang= 4.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.320241023605 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0148 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 -0.115129351 0.021092841 -0.012253182 2 6 0.008269785 -0.013057427 -0.030146195 3 1 -0.010793167 -0.008667175 0.011945448 4 1 -0.011114793 -0.007115586 -0.037676902 5 1 0.004498711 -0.014763175 -0.002961896 6 6 -0.120177036 -0.058489382 -0.012709241 7 6 0.029302223 0.005183975 -0.031895518 8 1 -0.014180168 0.006729550 0.011215083 9 1 -0.007313755 0.017085197 -0.011170325 10 1 -0.017189558 0.006017161 -0.042335200 11 6 0.036397987 0.034920857 -0.023862959 12 6 0.065989400 -0.018385615 0.006156196 13 1 0.051126042 0.038320187 0.095626957 14 1 0.018980198 0.011248862 0.004556902 15 1 0.017537907 -0.006780276 0.001404336 16 1 0.063795576 -0.013339994 0.074106495 ------------------------------------------------------------------- Cartesian Forces: Max 0.120177036 RMS 0.038659942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093232755 RMS 0.026047419 Search for a saddle point. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.21741 -0.00016 0.01248 0.01409 0.01722 Eigenvalues --- 0.02103 0.02335 0.02627 0.02821 0.03745 Eigenvalues --- 0.03868 0.04612 0.05301 0.06374 0.06869 Eigenvalues --- 0.07669 0.07816 0.08383 0.09106 0.09196 Eigenvalues --- 0.10265 0.10656 0.11784 0.14352 0.15317 Eigenvalues --- 0.17745 0.18755 0.27236 0.35413 0.38867 Eigenvalues --- 0.39563 0.40107 0.40264 0.41718 0.42192 Eigenvalues --- 0.42381 0.42906 0.43362 0.50111 0.63118 Eigenvalues --- 0.66066 0.90858 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R13 1 -0.34886 -0.31636 0.25139 -0.23401 -0.20233 A9 R8 R1 A29 D3 1 0.20024 0.19898 0.19767 -0.19143 -0.18420 RFO step: Lambda0=7.583654715D-03 Lambda=-1.27131556D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04389618 RMS(Int)= 0.00259966 Iteration 2 RMS(Cart)= 0.00216690 RMS(Int)= 0.00153202 Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00153199 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60466 0.04238 0.00000 0.01795 0.01726 2.62192 R2 2.04175 0.01805 0.00000 0.01510 0.01510 2.05685 R3 2.62052 0.01619 0.00000 -0.01178 -0.01174 2.60878 R4 2.95336 0.09323 0.00000 0.11756 0.11772 3.07108 R5 2.03749 0.01831 0.00000 0.00936 0.00936 2.04685 R6 2.03668 0.01499 0.00000 0.01061 0.01061 2.04728 R7 3.11540 0.06945 0.00000 0.09063 0.09118 3.20658 R8 2.63054 0.05205 0.00000 0.04660 0.04689 2.67743 R9 2.03672 0.01880 0.00000 0.00927 0.00927 2.04599 R10 3.00944 0.09210 0.00000 0.16096 0.16123 3.17067 R11 2.04136 0.01825 0.00000 0.01507 0.01507 2.05643 R12 2.04650 0.02060 0.00000 0.01887 0.01887 2.06537 R13 3.05717 0.07291 0.00000 0.05801 0.05731 3.11448 R14 2.61968 0.04768 0.00000 0.03405 0.03401 2.65369 R15 2.04254 0.06070 0.00000 0.00704 0.00742 2.04996 R16 2.04181 0.01781 0.00000 0.01527 0.01527 2.05708 R17 2.03315 0.01578 0.00000 0.00695 0.00695 2.04010 R18 2.06194 0.05779 0.00000 0.02579 0.02545 2.08739 A1 2.08584 -0.00994 0.00000 -0.01274 -0.01291 2.07293 A2 2.10958 0.01807 0.00000 0.02021 0.02005 2.12963 A3 2.08775 -0.00809 0.00000 -0.00754 -0.00731 2.08044 A4 1.69511 0.00137 0.00000 0.01970 0.01944 1.71455 A5 1.83295 -0.00207 0.00000 -0.00998 -0.00945 1.82350 A6 2.13076 0.01750 0.00000 0.02729 0.02725 2.15801 A7 2.08164 -0.00706 0.00000 -0.00685 -0.00682 2.07481 A8 2.07075 -0.01023 0.00000 -0.02067 -0.02096 2.04979 A9 1.87698 0.01227 0.00000 -0.04169 -0.04137 1.83562 A10 1.74975 -0.00217 0.00000 0.00735 0.00740 1.75715 A11 2.07535 0.01646 0.00000 -0.01962 -0.01971 2.05564 A12 2.10003 -0.00720 0.00000 0.00640 0.00589 2.10592 A13 1.98877 -0.01432 0.00000 -0.01268 -0.01414 1.97463 A14 2.10614 -0.00970 0.00000 0.01027 0.00953 2.11567 A15 1.53822 0.00864 0.00000 -0.00436 -0.00329 1.53494 A16 2.08638 -0.00655 0.00000 -0.00995 -0.01576 2.07062 A17 2.08225 0.01263 0.00000 -0.02428 -0.02994 2.05232 A18 2.09484 -0.01231 0.00000 -0.00524 -0.01342 2.08143 A19 1.60604 0.00964 0.00000 0.00766 0.00642 1.61247 A20 2.16590 0.00832 0.00000 0.11724 0.11805 2.28395 A21 2.08272 -0.01921 0.00000 -0.00782 -0.01097 2.07175 A22 2.08520 0.00935 0.00000 -0.01078 -0.01422 2.07098 A23 2.10715 0.00909 0.00000 0.00035 -0.00343 2.10372 A24 2.09706 0.01218 0.00000 0.00112 0.00055 2.09761 A25 2.07260 -0.02159 0.00000 -0.01014 -0.01146 2.06113 A26 2.11184 0.00931 0.00000 0.00489 0.00422 2.11606 A27 1.82582 0.03788 0.00000 -0.03907 -0.03958 1.78624 A28 1.34483 0.04345 0.00000 -0.08033 -0.07973 1.26510 A29 1.96997 0.03530 0.00000 0.02144 0.02131 1.99128 A30 1.61098 0.03876 0.00000 0.05596 0.05556 1.66654 D1 -3.12843 -0.01870 0.00000 0.02212 0.02236 -3.10608 D2 0.00347 0.00606 0.00000 -0.00526 -0.00529 -0.00183 D3 0.01924 -0.02655 0.00000 0.03669 0.03682 0.05606 D4 -3.13204 -0.00179 0.00000 0.00931 0.00917 -3.12287 D5 -0.06994 0.00064 0.00000 -0.07233 -0.07194 -0.14188 D6 3.13327 0.00903 0.00000 -0.01813 -0.01796 3.11531 D7 -1.35886 0.00603 0.00000 -0.02891 -0.02870 -1.38755 D8 3.07775 -0.00720 0.00000 -0.05773 -0.05740 3.02035 D9 -0.00224 0.00119 0.00000 -0.00353 -0.00342 -0.00565 D10 1.78883 -0.00182 0.00000 -0.01431 -0.01415 1.77467 D11 1.20202 -0.00376 0.00000 -0.07188 -0.07168 1.13034 D12 -1.87797 0.00463 0.00000 -0.01768 -0.01770 -1.89566 D13 -0.08690 0.00162 0.00000 -0.02846 -0.02843 -0.11534 D14 -2.92766 0.00461 0.00000 0.02143 0.02196 -2.90570 D15 -0.77542 -0.00430 0.00000 0.01794 0.01870 -0.75672 D16 -0.00829 -0.00081 0.00000 0.06326 0.06287 0.05458 D17 2.16672 -0.00817 0.00000 0.02526 0.02563 2.19235 D18 3.12393 -0.00041 0.00000 -0.02712 -0.02594 3.09799 D19 0.19421 0.03417 0.00000 0.18286 0.18083 0.37505 D20 -0.07950 -0.00873 0.00000 -0.08166 -0.08038 -0.15988 D21 -3.00921 0.02584 0.00000 0.12832 0.12640 -2.88282 D22 0.91613 0.00366 0.00000 0.06481 0.06546 0.98159 D23 3.05528 -0.00354 0.00000 0.06667 0.06705 3.12233 D24 -2.03714 -0.00098 0.00000 0.01287 0.01165 -2.02549 D25 0.21330 -0.00395 0.00000 0.08216 0.08364 0.29694 D26 -3.11222 0.00123 0.00000 0.03125 0.03113 -3.08109 D27 0.09119 0.00277 0.00000 0.10658 0.10632 0.19751 D28 -0.10617 -0.00441 0.00000 -0.12028 -0.11947 -0.22564 D29 3.09724 -0.00288 0.00000 -0.04494 -0.04428 3.05296 D30 -0.96478 0.00109 0.00000 -0.09275 -0.09251 -1.05728 D31 -1.72935 0.00560 0.00000 -0.04633 -0.04605 -1.77540 D32 2.31410 0.00683 0.00000 0.06163 0.06188 2.37598 D33 1.54953 0.01133 0.00000 0.10804 0.10833 1.65786 D34 0.90423 -0.01076 0.00000 -0.03925 -0.03927 0.86496 D35 1.74036 -0.01245 0.00000 -0.04538 -0.04481 1.69555 D36 -2.17500 -0.00930 0.00000 0.03689 0.03689 -2.13811 D37 -1.33887 -0.01099 0.00000 0.03075 0.03136 -1.30751 Item Value Threshold Converged? Maximum Force 0.093233 0.000450 NO RMS Force 0.026047 0.000300 NO Maximum Displacement 0.123805 0.001800 NO RMS Displacement 0.043716 0.001200 NO Predicted change in Energy=-4.884742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952730 -0.853397 0.336516 2 6 0 -0.190545 -1.521101 -0.611267 3 1 0 -1.451191 -1.433294 1.111083 4 1 0 0.363909 -1.021207 -1.396052 5 1 0 -0.111212 -2.600011 -0.553319 6 6 0 -1.115778 0.517215 0.311307 7 6 0 -0.337788 1.257883 -0.612577 8 1 0 -1.735266 1.013171 1.047841 9 1 0 -0.484800 2.334420 -0.673155 10 1 0 0.065373 0.724345 -1.477058 11 6 0 1.018112 0.981969 0.337321 12 6 0 1.308547 -0.391817 0.355816 13 1 0 0.196949 1.349076 0.943704 14 1 0 1.766671 1.668596 -0.054045 15 1 0 2.154682 -0.775176 -0.194245 16 1 0 0.579529 -1.071252 0.832311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387461 0.000000 3 H 1.088438 2.136218 0.000000 4 H 2.182543 1.083144 3.122520 0.000000 5 H 2.133218 1.083374 2.434544 1.851638 0.000000 6 C 1.380506 2.421142 2.134626 2.733366 3.387304 7 C 2.395085 2.782882 3.384243 2.510072 3.864996 8 H 2.145325 3.400196 2.463714 3.810228 4.272744 9 H 3.376474 3.867229 4.279379 3.535975 4.950004 10 H 2.610527 2.420147 3.695110 1.772749 3.454826 11 C 2.693100 2.937010 3.539726 2.728604 3.859948 12 C 2.307987 2.111352 3.044873 2.087467 2.778194 13 H 2.557602 3.287248 3.238204 3.334753 4.234541 14 H 3.729360 3.783563 4.618861 3.317192 4.690067 15 H 3.153386 2.496077 3.890928 2.170655 2.931423 16 H 1.625144 1.696849 2.081493 2.239330 2.175822 6 7 8 9 10 6 C 0.000000 7 C 1.416834 0.000000 8 H 1.082691 2.183990 0.000000 9 H 2.160911 1.088217 2.504235 0.000000 10 H 2.153199 1.092945 3.114616 1.881832 0.000000 11 C 2.184070 1.678362 2.843748 2.260294 2.065442 12 C 2.589531 2.523829 3.423111 3.421585 2.480066 13 H 1.677848 1.648111 1.963959 2.012441 2.503536 14 H 3.125328 2.215715 3.729249 2.428115 2.410600 15 H 3.552713 3.243569 4.457876 4.106801 2.873915 16 H 2.380912 2.890336 3.122427 3.872703 2.970136 11 12 13 14 15 11 C 0.000000 12 C 1.404273 0.000000 13 H 1.084794 2.147550 0.000000 14 H 1.088560 2.150155 1.887226 0.000000 15 H 2.159146 1.079572 3.104850 2.478352 0.000000 16 H 2.157101 1.104602 2.452909 3.114754 1.903309 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 -1.030823 -0.751726 -0.332975 2 6 0 -1.545276 0.170974 0.566476 3 1 0 -1.681855 -1.142019 -1.113056 4 1 0 -0.960497 0.633511 1.352156 5 1 0 -2.579265 0.478545 0.466639 6 6 0 0.270667 -1.205012 -0.252637 7 6 0 1.134702 -0.571021 0.674139 8 1 0 0.642199 -1.943644 -0.951640 9 1 0 2.151650 -0.944027 0.778539 10 1 0 0.675917 -0.030651 1.506031 11 6 0 1.186812 0.776289 -0.325331 12 6 0 -0.090402 1.354817 -0.402885 13 1 0 1.385135 -0.126574 -0.893031 14 1 0 2.007380 1.373441 0.068421 15 1 0 -0.297525 2.283460 0.107213 16 1 0 -0.897222 0.772028 -0.881991 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3032560 4.1781851 2.9726762 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.3462968938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998844 0.000357 0.009243 0.047162 Ang= 5.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.271243755555 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0126 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 -0.091326930 0.012784747 -0.014944636 2 6 0.010575799 -0.007272004 -0.014831742 3 1 -0.007835788 -0.006190546 0.007408729 4 1 -0.012306165 -0.005060240 -0.028929084 5 1 0.003610465 -0.010224729 -0.001859474 6 6 -0.088299513 -0.042450880 -0.018253359 7 6 0.025753243 -0.005118183 -0.021200162 8 1 -0.009668375 0.005629206 0.006594150 9 1 -0.006386263 0.011786274 -0.010069443 10 1 -0.015861042 0.008621687 -0.030315732 11 6 0.020808472 0.023529107 -0.028913181 12 6 0.039138391 -0.012124146 0.003437239 13 1 0.046023895 0.030931090 0.087231343 14 1 0.013649905 0.007108652 0.005130499 15 1 0.012728784 -0.005213469 0.002184246 16 1 0.059395120 -0.006736565 0.057330607 ------------------------------------------------------------------- Cartesian Forces: Max 0.091326930 RMS 0.030510204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073094684 RMS 0.018814175 Search for a saddle point. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21640 0.00736 0.01290 0.01415 0.01756 Eigenvalues --- 0.02125 0.02330 0.02618 0.02802 0.03741 Eigenvalues --- 0.03879 0.04606 0.05214 0.06246 0.06856 Eigenvalues --- 0.07626 0.07689 0.08308 0.09052 0.09170 Eigenvalues --- 0.10095 0.10502 0.11670 0.14324 0.15282 Eigenvalues --- 0.17705 0.18497 0.27105 0.35399 0.38732 Eigenvalues --- 0.39560 0.40103 0.40255 0.41714 0.42183 Eigenvalues --- 0.42330 0.42815 0.43346 0.49860 0.63037 Eigenvalues --- 0.65921 0.90425 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R8 1 -0.34732 -0.31447 0.25232 -0.23921 0.20352 R13 R1 A9 A29 D3 1 -0.20340 0.20232 0.19694 -0.19557 -0.18739 RFO step: Lambda0=2.550094672D-03 Lambda=-9.18040965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.03486832 RMS(Int)= 0.00079134 Iteration 2 RMS(Cart)= 0.00069666 RMS(Int)= 0.00042415 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00042415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62192 0.02635 0.00000 0.01123 0.01085 2.63277 R2 2.05685 0.01216 0.00000 0.01091 0.01091 2.06776 R3 2.60878 0.01113 0.00000 -0.00144 -0.00122 2.60756 R4 3.07108 0.07243 0.00000 0.17318 0.17313 3.24421 R5 2.04685 0.01233 0.00000 0.01105 0.01105 2.05789 R6 2.04728 0.01035 0.00000 0.01069 0.01069 2.05797 R7 3.20658 0.05041 0.00000 0.08965 0.09008 3.29666 R8 2.67743 0.03414 0.00000 0.01786 0.01734 2.69476 R9 2.04599 0.01260 0.00000 0.00991 0.00991 2.05590 R10 3.17067 0.07309 0.00000 0.18416 0.18420 3.35487 R11 2.05643 0.01308 0.00000 0.01245 0.01245 2.06888 R12 2.06537 0.01392 0.00000 0.01260 0.01260 2.07796 R13 3.11448 0.05568 0.00000 0.10559 0.10605 3.22053 R14 2.65369 0.03095 0.00000 0.01138 0.01116 2.66486 R15 2.04996 0.04287 0.00000 0.01435 0.01425 2.06421 R16 2.05708 0.01203 0.00000 0.00981 0.00981 2.06689 R17 2.04010 0.01071 0.00000 0.01007 0.01007 2.05016 R18 2.08739 0.03523 0.00000 0.00073 0.00062 2.08802 A1 2.07293 -0.00582 0.00000 0.00001 0.00001 2.07294 A2 2.12963 0.01091 0.00000 0.00151 0.00120 2.13084 A3 2.08044 -0.00496 0.00000 -0.00106 -0.00105 2.07939 A4 1.71455 0.00072 0.00000 0.00032 0.00033 1.71489 A5 1.82350 -0.00156 0.00000 -0.00934 -0.00908 1.81442 A6 2.15801 0.01186 0.00000 0.00739 0.00623 2.16423 A7 2.07481 -0.00430 0.00000 0.00481 0.00448 2.07929 A8 2.04979 -0.00692 0.00000 -0.01011 -0.01051 2.03928 A9 1.83562 0.00981 0.00000 0.02927 0.02964 1.86525 A10 1.75715 -0.00250 0.00000 -0.01596 -0.01618 1.74097 A11 2.05564 0.01006 0.00000 -0.00024 -0.00044 2.05520 A12 2.10592 -0.00470 0.00000 -0.00129 -0.00133 2.10460 A13 1.97463 -0.01127 0.00000 -0.02676 -0.02636 1.94828 A14 2.11567 -0.00602 0.00000 -0.00136 -0.00148 2.11419 A15 1.53494 0.00618 0.00000 0.00894 0.00895 1.54389 A16 2.07062 -0.00484 0.00000 -0.00518 -0.00652 2.06410 A17 2.05232 0.00561 0.00000 -0.00934 -0.01065 2.04167 A18 2.08143 -0.01070 0.00000 -0.02076 -0.02188 2.05955 A19 1.61247 0.00766 0.00000 0.00574 0.00606 1.61852 A20 2.28395 0.00616 0.00000 0.03321 0.03349 2.31744 A21 2.07175 -0.01365 0.00000 -0.01078 -0.01202 2.05973 A22 2.07098 0.00599 0.00000 0.00198 0.00189 2.07287 A23 2.10372 0.00577 0.00000 -0.00509 -0.00513 2.09859 A24 2.09761 0.00794 0.00000 0.00585 0.00622 2.10383 A25 2.06113 -0.01287 0.00000 0.00443 0.00356 2.06470 A26 2.11606 0.00493 0.00000 -0.00824 -0.00787 2.10819 A27 1.78624 0.02275 0.00000 -0.01863 -0.01883 1.76741 A28 1.26510 0.02785 0.00000 -0.01146 -0.01184 1.25326 A29 1.99128 0.02220 0.00000 -0.01288 -0.01262 1.97867 A30 1.66654 0.02433 0.00000 -0.00208 -0.00245 1.66409 D1 -3.10608 -0.01602 0.00000 -0.05791 -0.05780 3.11931 D2 -0.00183 0.00501 0.00000 0.00995 0.01009 0.00826 D3 0.05606 -0.02299 0.00000 -0.08385 -0.08384 -0.02778 D4 -3.12287 -0.00197 0.00000 -0.01599 -0.01596 -3.13883 D5 -0.14188 0.00119 0.00000 -0.00309 -0.00315 -0.14502 D6 3.11531 0.00789 0.00000 0.02489 0.02497 3.14028 D7 -1.38755 0.00538 0.00000 0.01706 0.01753 -1.37002 D8 3.02035 -0.00581 0.00000 -0.02916 -0.02930 2.99105 D9 -0.00565 0.00089 0.00000 -0.00117 -0.00118 -0.00683 D10 1.77467 -0.00162 0.00000 -0.00900 -0.00862 1.76606 D11 1.13034 -0.00338 0.00000 -0.02276 -0.02316 1.10718 D12 -1.89566 0.00332 0.00000 0.00522 0.00496 -1.89070 D13 -0.11534 0.00081 0.00000 -0.00261 -0.00248 -0.11781 D14 -2.90570 0.00181 0.00000 -0.01233 -0.01232 -2.91801 D15 -0.75672 -0.00383 0.00000 -0.01655 -0.01638 -0.77310 D16 0.05458 -0.00152 0.00000 0.00039 0.00104 0.05562 D17 2.19235 -0.00641 0.00000 -0.00628 -0.00631 2.18604 D18 3.09799 -0.00039 0.00000 -0.00435 -0.00396 3.09403 D19 0.37505 0.02717 0.00000 0.08946 0.08917 0.46421 D20 -0.15988 -0.00703 0.00000 -0.03249 -0.03223 -0.19211 D21 -2.88282 0.02053 0.00000 0.06131 0.06089 -2.82192 D22 0.98159 0.00481 0.00000 0.03572 0.03559 1.01717 D23 3.12233 -0.00002 0.00000 0.03242 0.03236 -3.12849 D24 -2.02549 -0.00154 0.00000 0.00048 0.00074 -2.02475 D25 0.29694 -0.00376 0.00000 0.00344 0.00320 0.30014 D26 -3.08109 0.00253 0.00000 0.03700 0.03695 -3.04414 D27 0.19751 0.00212 0.00000 0.02103 0.02093 0.21844 D28 -0.22564 -0.00368 0.00000 -0.01659 -0.01661 -0.24225 D29 3.05296 -0.00409 0.00000 -0.03255 -0.03263 3.02033 D30 -1.05728 -0.00299 0.00000 -0.05284 -0.05203 -1.10931 D31 -1.77540 0.00359 0.00000 -0.01122 -0.01168 -1.78708 D32 2.37598 0.00339 0.00000 0.00061 0.00118 2.37716 D33 1.65786 0.00997 0.00000 0.04224 0.04154 1.69940 D34 0.86496 -0.00555 0.00000 0.02505 0.02450 0.88946 D35 1.69555 -0.00861 0.00000 -0.01003 -0.00968 1.68587 D36 -2.13811 -0.00619 0.00000 0.00774 0.00728 -2.13083 D37 -1.30751 -0.00926 0.00000 -0.02735 -0.02691 -1.33442 Item Value Threshold Converged? Maximum Force 0.073095 0.000450 NO RMS Force 0.018814 0.000300 NO Maximum Displacement 0.099304 0.001800 NO RMS Displacement 0.034900 0.001200 NO Predicted change in Energy=-4.095685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987665 -0.857415 0.322973 2 6 0 -0.195713 -1.527151 -0.607232 3 1 0 -1.489109 -1.438242 1.103031 4 1 0 0.324613 -1.037359 -1.428974 5 1 0 -0.100977 -2.610033 -0.541028 6 6 0 -1.152925 0.512208 0.294019 7 6 0 -0.343599 1.259745 -0.611341 8 1 0 -1.778252 1.010045 1.032073 9 1 0 -0.499453 2.341586 -0.673976 10 1 0 0.012823 0.736554 -1.510439 11 6 0 1.054240 0.990502 0.341895 12 6 0 1.347169 -0.388712 0.365809 13 1 0 0.249052 1.355188 0.983667 14 1 0 1.809764 1.682506 -0.040996 15 1 0 2.195141 -0.781830 -0.185015 16 1 0 0.629354 -1.068174 0.859717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393204 0.000000 3 H 1.094210 2.146107 0.000000 4 H 2.196309 1.088989 3.140277 0.000000 5 H 2.145783 1.089031 2.450089 1.855499 0.000000 6 C 1.379861 2.426416 2.138171 2.748269 3.398866 7 C 2.402110 2.790821 3.395643 2.528185 3.878014 8 H 2.148315 3.410149 2.466323 3.830229 4.288690 9 H 3.386129 3.881217 4.292350 3.558985 4.969405 10 H 2.627379 2.446147 3.716956 1.802947 3.486022 11 C 2.754003 2.966783 3.598159 2.789364 3.883031 12 C 2.381799 2.150194 3.112793 2.165088 2.802453 13 H 2.619466 3.322146 3.292218 3.398651 4.262651 14 H 3.795956 3.826808 4.682993 3.395559 4.725130 15 H 3.223976 2.539676 3.957732 2.260886 2.956557 16 H 1.716759 1.744515 2.164264 2.309095 2.207442 6 7 8 9 10 6 C 0.000000 7 C 1.426007 0.000000 8 H 1.087933 2.195765 0.000000 9 H 2.170407 1.094803 2.513748 0.000000 10 H 2.159947 1.099611 3.122037 1.881017 0.000000 11 C 2.258901 1.713215 2.915431 2.295949 2.140135 12 C 2.658436 2.555568 3.488364 3.456254 2.562618 13 H 1.775322 1.704229 2.057043 2.069063 2.580519 14 H 3.203023 2.267376 3.804936 2.483452 2.506608 15 H 3.621265 3.285572 4.525480 4.153992 2.970648 16 H 2.448293 2.920592 3.185163 3.905494 3.042169 11 12 13 14 15 11 C 0.000000 12 C 1.410181 0.000000 13 H 1.092335 2.151464 0.000000 14 H 1.093751 2.160886 1.895493 0.000000 15 H 2.172660 1.084899 3.117680 2.498441 0.000000 16 H 2.164905 1.104931 2.456151 3.125842 1.903982 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 -1.080677 -0.720678 -0.339875 2 6 0 -1.543324 0.237739 0.559242 3 1 0 -1.749325 -1.062357 -1.135777 4 1 0 -0.958616 0.622673 1.393412 5 1 0 -2.558642 0.617228 0.453857 6 6 0 0.193079 -1.245399 -0.260942 7 6 0 1.100680 -0.649424 0.663488 8 1 0 0.528659 -1.993949 -0.975546 9 1 0 2.098750 -1.087583 0.765789 10 1 0 0.663563 -0.150338 1.540406 11 6 0 1.246012 0.752477 -0.310501 12 6 0 -0.002966 1.402856 -0.385817 13 1 0 1.402151 -0.132081 -0.932089 14 1 0 2.102413 1.302234 0.090293 15 1 0 -0.172127 2.334629 0.143512 16 1 0 -0.833651 0.884119 -0.897429 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0967412 4.1247050 2.8805003 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1508119362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.008899 0.001842 0.026197 Ang= -3.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.229379873371 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0106 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 -0.068100842 0.006900085 -0.016929150 2 6 0.009732478 -0.000802294 -0.007298050 3 1 -0.005246601 -0.004026361 0.003707311 4 1 -0.012277714 -0.005363893 -0.020059696 5 1 0.003061346 -0.005583229 -0.000987445 6 6 -0.060073087 -0.028938302 -0.019409977 7 6 0.021364372 -0.009936783 -0.011151823 8 1 -0.006109425 0.004136558 0.003241177 9 1 -0.003610646 0.006364885 -0.006923287 10 1 -0.012135936 0.009436056 -0.019516228 11 6 0.002516982 0.013760639 -0.027763538 12 6 0.020994895 -0.007059913 -0.002215885 13 1 0.043144151 0.023741549 0.070769833 14 1 0.007660620 0.003837677 0.004030340 15 1 0.008042882 -0.003208672 0.002979546 16 1 0.051036524 -0.003258002 0.047526872 ------------------------------------------------------------------- Cartesian Forces: Max 0.070769833 RMS 0.023287484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053685215 RMS 0.012423197 Search for a saddle point. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22137 0.00780 0.01285 0.01414 0.01702 Eigenvalues --- 0.02084 0.02310 0.02514 0.02815 0.03701 Eigenvalues --- 0.03882 0.04384 0.04695 0.06282 0.06855 Eigenvalues --- 0.07317 0.07672 0.08319 0.09071 0.09194 Eigenvalues --- 0.10069 0.10463 0.11579 0.14261 0.15089 Eigenvalues --- 0.17558 0.18736 0.26965 0.35359 0.38331 Eigenvalues --- 0.39555 0.40101 0.40247 0.41711 0.42099 Eigenvalues --- 0.42252 0.42748 0.43326 0.49662 0.62926 Eigenvalues --- 0.65740 0.89904 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R8 1 0.34464 0.31677 -0.25428 0.22625 -0.20982 R1 A29 R13 A9 D3 1 -0.20435 0.19930 0.19651 -0.19614 0.19527 RFO step: Lambda0=2.829547919D-05 Lambda=-6.47809556D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03110630 RMS(Int)= 0.00060847 Iteration 2 RMS(Cart)= 0.00052218 RMS(Int)= 0.00039957 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00039957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.01401 0.00000 -0.01056 -0.01130 2.62147 R2 2.06776 0.00718 0.00000 0.00704 0.00704 2.07480 R3 2.60756 0.00577 0.00000 0.01007 0.01018 2.61774 R4 3.24421 0.05364 0.00000 0.16681 0.16665 3.41085 R5 2.05789 0.00686 0.00000 0.00524 0.00524 2.06313 R6 2.05797 0.00576 0.00000 0.00537 0.00537 2.06335 R7 3.29666 0.03531 0.00000 0.11321 0.11403 3.41068 R8 2.69476 0.02013 0.00000 -0.00279 -0.00341 2.69135 R9 2.05590 0.00760 0.00000 0.00641 0.00641 2.06230 R10 3.35487 0.05369 0.00000 0.17592 0.17580 3.53067 R11 2.06888 0.00720 0.00000 0.00775 0.00775 2.07662 R12 2.07796 0.00753 0.00000 0.00675 0.00675 2.08471 R13 3.22053 0.03663 0.00000 0.11501 0.11561 3.33613 R14 2.66486 0.01792 0.00000 -0.00697 -0.00708 2.65778 R15 2.06421 0.02365 0.00000 0.00504 0.00507 2.06928 R16 2.06689 0.00631 0.00000 0.00599 0.00599 2.07288 R17 2.05016 0.00594 0.00000 0.00513 0.00513 2.05530 R18 2.08802 0.01969 0.00000 -0.00131 -0.00142 2.08660 A1 2.07294 -0.00252 0.00000 -0.00199 -0.00217 2.07077 A2 2.13084 0.00537 0.00000 0.00667 0.00657 2.13740 A3 2.07939 -0.00287 0.00000 -0.00476 -0.00460 2.07480 A4 1.71489 0.00109 0.00000 0.00757 0.00762 1.72251 A5 1.81442 -0.00217 0.00000 -0.02130 -0.02097 1.79346 A6 2.16423 0.00582 0.00000 -0.00438 -0.00485 2.15938 A7 2.07929 -0.00158 0.00000 0.01034 0.01035 2.08964 A8 2.03928 -0.00464 0.00000 -0.00694 -0.00710 2.03218 A9 1.86525 0.00675 0.00000 0.00495 0.00553 1.87078 A10 1.74097 -0.00212 0.00000 -0.00861 -0.00868 1.73228 A11 2.05520 0.00444 0.00000 0.00279 0.00281 2.05801 A12 2.10460 -0.00284 0.00000 -0.00366 -0.00363 2.10096 A13 1.94828 -0.00607 0.00000 -0.01360 -0.01321 1.93507 A14 2.11419 -0.00231 0.00000 -0.00121 -0.00141 2.11279 A15 1.54389 0.00350 0.00000 0.00036 0.00043 1.54432 A16 2.06410 -0.00325 0.00000 -0.00104 -0.00160 2.06250 A17 2.04167 0.00304 0.00000 0.00322 0.00306 2.04473 A18 2.05955 -0.00831 0.00000 -0.02298 -0.02312 2.03643 A19 1.61852 0.00298 0.00000 -0.00665 -0.00645 1.61208 A20 2.31744 0.00586 0.00000 0.01507 0.01478 2.33221 A21 2.05973 -0.00748 0.00000 -0.00169 -0.00262 2.05711 A22 2.07287 0.00301 0.00000 0.00197 0.00211 2.07497 A23 2.09859 0.00223 0.00000 -0.01158 -0.01141 2.08717 A24 2.10383 0.00499 0.00000 0.00961 0.01004 2.11387 A25 2.06470 -0.00679 0.00000 0.00712 0.00623 2.07093 A26 2.10819 0.00194 0.00000 -0.01602 -0.01559 2.09261 A27 1.76741 0.00845 0.00000 -0.03497 -0.03508 1.73233 A28 1.25326 0.01045 0.00000 -0.01970 -0.02045 1.23281 A29 1.97867 0.00952 0.00000 -0.01534 -0.01513 1.96354 A30 1.66409 0.01151 0.00000 0.00995 0.00926 1.67334 D1 3.11931 -0.01347 0.00000 -0.04439 -0.04404 3.07526 D2 0.00826 0.00311 0.00000 -0.00461 -0.00448 0.00378 D3 -0.02778 -0.01917 0.00000 -0.06090 -0.06081 -0.08859 D4 -3.13883 -0.00259 0.00000 -0.02112 -0.02124 3.12311 D5 -0.14502 0.00001 0.00000 -0.00261 -0.00251 -0.14754 D6 3.14028 0.00566 0.00000 0.01361 0.01392 -3.12899 D7 -1.37002 0.00448 0.00000 0.00283 0.00365 -1.36637 D8 2.99105 -0.00571 0.00000 -0.01917 -0.01931 2.97175 D9 -0.00683 -0.00006 0.00000 -0.00295 -0.00287 -0.00971 D10 1.76606 -0.00124 0.00000 -0.01373 -0.01315 1.75291 D11 1.10718 -0.00433 0.00000 -0.01216 -0.01284 1.09434 D12 -1.89070 0.00132 0.00000 0.00406 0.00359 -1.88711 D13 -0.11781 0.00014 0.00000 -0.00672 -0.00669 -0.12450 D14 -2.91801 -0.00059 0.00000 -0.00210 -0.00178 -2.91979 D15 -0.77310 -0.00400 0.00000 -0.01141 -0.01076 -0.78386 D16 0.05562 0.00016 0.00000 0.01303 0.01319 0.06880 D17 2.18604 -0.00336 0.00000 0.00322 0.00337 2.18941 D18 3.09403 -0.00014 0.00000 -0.00002 0.00014 3.09417 D19 0.46421 0.01935 0.00000 0.04839 0.04860 0.51281 D20 -0.19211 -0.00586 0.00000 -0.01654 -0.01660 -0.20870 D21 -2.82192 0.01362 0.00000 0.03187 0.03186 -2.79006 D22 1.01717 0.00595 0.00000 0.03442 0.03400 1.05117 D23 -3.12849 0.00308 0.00000 0.02757 0.02739 -3.10111 D24 -2.02475 0.00022 0.00000 0.00378 0.00417 -2.02058 D25 0.30014 -0.00411 0.00000 -0.02886 -0.02889 0.27126 D26 -3.04414 0.00451 0.00000 0.03280 0.03284 -3.01130 D27 0.21844 0.00310 0.00000 0.02735 0.02731 0.24575 D28 -0.24225 -0.00215 0.00000 -0.00511 -0.00512 -0.24737 D29 3.02033 -0.00356 0.00000 -0.01056 -0.01065 3.00968 D30 -1.10931 -0.00586 0.00000 -0.05234 -0.05137 -1.16068 D31 -1.78708 0.00055 0.00000 -0.01196 -0.01253 -1.79961 D32 2.37716 0.00078 0.00000 -0.01662 -0.01587 2.36129 D33 1.69940 0.00719 0.00000 0.02376 0.02296 1.72237 D34 0.88946 -0.00048 0.00000 0.02723 0.02664 0.91610 D35 1.68587 -0.00544 0.00000 -0.00929 -0.00870 1.67716 D36 -2.13083 -0.00211 0.00000 0.01991 0.01935 -2.11148 D37 -1.33442 -0.00708 0.00000 -0.01661 -0.01599 -1.35041 Item Value Threshold Converged? Maximum Force 0.053685 0.000450 NO RMS Force 0.012423 0.000300 NO Maximum Displacement 0.100138 0.001800 NO RMS Displacement 0.031129 0.001200 NO Predicted change in Energy=-2.746406D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016054 -0.868415 0.303828 2 6 0 -0.214665 -1.543939 -0.604923 3 1 0 -1.524907 -1.445183 1.087327 4 1 0 0.280620 -1.063171 -1.450796 5 1 0 -0.106219 -2.627835 -0.530087 6 6 0 -1.176764 0.507167 0.274617 7 6 0 -0.348795 1.256573 -0.609246 8 1 0 -1.806599 1.005017 1.013832 9 1 0 -0.503703 2.342840 -0.669339 10 1 0 -0.010177 0.752825 -1.530435 11 6 0 1.081090 1.001127 0.351935 12 6 0 1.382151 -0.372495 0.376216 13 1 0 0.301266 1.366169 1.028456 14 1 0 1.829814 1.700882 -0.039201 15 1 0 2.225059 -0.773102 -0.182290 16 1 0 0.682344 -1.059039 0.884289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387223 0.000000 3 H 1.097935 2.142475 0.000000 4 H 2.190434 1.091762 3.138141 0.000000 5 H 2.149133 1.091875 2.455070 1.856212 0.000000 6 C 1.385246 2.430280 2.143215 2.750814 3.409084 7 C 2.407179 2.803725 3.400159 2.546681 3.892780 8 H 2.153791 3.413473 2.467434 3.835137 4.297975 9 H 3.394366 3.898044 4.298588 3.581446 4.988487 10 H 2.646645 2.484656 3.738760 1.840856 3.526866 11 C 2.809896 3.011962 3.649172 2.855157 3.918805 12 C 2.450013 2.210143 3.179202 2.242404 2.850121 13 H 2.693286 3.376810 3.352921 3.471140 4.306643 14 H 3.849405 3.876699 4.735076 3.468803 4.767282 15 H 3.278751 2.593272 4.015703 2.339677 2.999309 16 H 1.804946 1.804856 2.249954 2.369393 2.254642 6 7 8 9 10 6 C 0.000000 7 C 1.424203 0.000000 8 H 1.091323 2.196099 0.000000 9 H 2.171120 1.098902 2.514036 0.000000 10 H 2.163211 1.103183 3.124744 1.874354 0.000000 11 C 2.312547 1.741750 2.962578 2.314036 2.189939 12 C 2.707798 2.573163 3.531603 3.467373 2.615385 13 H 1.868350 1.765406 2.138631 2.117633 2.649738 14 H 3.250069 2.295365 3.849235 2.500897 2.551109 15 H 3.663366 3.305540 4.565817 4.170426 3.023612 16 H 2.506189 2.942100 3.236039 3.923424 3.097310 11 12 13 14 15 11 C 0.000000 12 C 1.406437 0.000000 13 H 1.095017 2.148647 0.000000 14 H 1.096919 2.161449 1.894303 0.000000 15 H 2.177602 1.087616 3.121437 2.509440 0.000000 16 H 2.164875 1.104179 2.459195 3.128368 1.897187 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 -1.145134 -0.656570 -0.346465 2 6 0 -1.548307 0.325405 0.546598 3 1 0 -1.827255 -0.942130 -1.158025 4 1 0 -0.963596 0.630461 1.416655 5 1 0 -2.528896 0.791806 0.432112 6 6 0 0.094236 -1.270234 -0.267188 7 6 0 1.041945 -0.742122 0.655471 8 1 0 0.380992 -2.030889 -0.995308 9 1 0 2.009757 -1.253082 0.754697 10 1 0 0.644519 -0.253729 1.561306 11 6 0 1.320422 0.690262 -0.295538 12 6 0 0.129829 1.435455 -0.367940 13 1 0 1.429305 -0.167012 -0.968062 14 1 0 2.214627 1.160334 0.131851 15 1 0 0.013412 2.364075 0.186155 16 1 0 -0.730810 1.006994 -0.911016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9841526 4.0432349 2.8006461 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2232825405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 -0.008291 0.004215 0.035935 Ang= -4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.201423908143 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0094 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 -0.053207714 0.004447783 -0.014244641 2 6 0.007759033 0.001142483 -0.005557307 3 1 -0.003796331 -0.002262729 0.002027932 4 1 -0.009607600 -0.004835599 -0.013874778 5 1 0.002606046 -0.003266613 -0.000332745 6 6 -0.042467297 -0.021733207 -0.019277396 7 6 0.013133235 -0.009747255 -0.007871747 8 1 -0.003939712 0.002865337 0.001435654 9 1 -0.002141487 0.003625591 -0.004785281 10 1 -0.008674897 0.008347626 -0.012705940 11 6 -0.002703559 0.006937799 -0.022628207 12 6 0.010800897 -0.004416002 -0.003965370 13 1 0.038729637 0.019517187 0.057879028 14 1 0.004540053 0.002398095 0.002903143 15 1 0.005504248 -0.001953099 0.002559083 16 1 0.043465448 -0.001067396 0.038438572 ------------------------------------------------------------------- Cartesian Forces: Max 0.057879028 RMS 0.018393187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041872807 RMS 0.008999189 Search for a saddle point. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22306 0.00779 0.01281 0.01406 0.01659 Eigenvalues --- 0.02073 0.02304 0.02578 0.02812 0.03725 Eigenvalues --- 0.03897 0.04073 0.04650 0.06157 0.06880 Eigenvalues --- 0.07216 0.07629 0.08239 0.09024 0.09196 Eigenvalues --- 0.09918 0.10375 0.11479 0.14216 0.15082 Eigenvalues --- 0.17506 0.18579 0.26802 0.35324 0.38029 Eigenvalues --- 0.39550 0.40098 0.40236 0.41707 0.42010 Eigenvalues --- 0.42235 0.42734 0.43315 0.49338 0.62778 Eigenvalues --- 0.65561 0.89651 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R8 1 0.34200 0.31407 -0.25466 0.21865 -0.21085 R1 A29 D3 A9 R13 1 -0.20560 0.20480 0.20106 -0.19449 0.18655 RFO step: Lambda0=8.972462246D-05 Lambda=-4.93613273D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02924821 RMS(Int)= 0.00054333 Iteration 2 RMS(Cart)= 0.00046088 RMS(Int)= 0.00038515 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00038515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62147 0.00923 0.00000 -0.01477 -0.01543 2.60604 R2 2.07480 0.00440 0.00000 0.00422 0.00422 2.07902 R3 2.61774 0.00240 0.00000 0.01105 0.01109 2.62883 R4 3.41085 0.04129 0.00000 0.16484 0.16467 3.57553 R5 2.06313 0.00426 0.00000 0.00381 0.00381 2.06694 R6 2.06335 0.00348 0.00000 0.00374 0.00374 2.06708 R7 3.41068 0.02578 0.00000 0.11071 0.11142 3.52210 R8 2.69135 0.01128 0.00000 -0.01594 -0.01663 2.67472 R9 2.06230 0.00455 0.00000 0.00457 0.00457 2.06688 R10 3.53067 0.04187 0.00000 0.17404 0.17391 3.70458 R11 2.07662 0.00415 0.00000 0.00393 0.00393 2.08055 R12 2.08471 0.00414 0.00000 0.00280 0.00280 2.08751 R13 3.33613 0.02746 0.00000 0.12316 0.12379 3.45993 R14 2.65778 0.01062 0.00000 -0.01471 -0.01475 2.64303 R15 2.06928 0.01510 0.00000 0.00365 0.00370 2.07298 R16 2.07288 0.00359 0.00000 0.00317 0.00317 2.07605 R17 2.05530 0.00367 0.00000 0.00452 0.00452 2.05982 R18 2.08660 0.01123 0.00000 -0.00501 -0.00508 2.08152 A1 2.07077 -0.00054 0.00000 0.00225 0.00204 2.07282 A2 2.13740 0.00249 0.00000 0.00331 0.00320 2.14060 A3 2.07480 -0.00203 0.00000 -0.00586 -0.00566 2.06914 A4 1.72251 0.00116 0.00000 0.00804 0.00810 1.73060 A5 1.79346 -0.00154 0.00000 -0.01891 -0.01865 1.77481 A6 2.15938 0.00329 0.00000 -0.00432 -0.00455 2.15483 A7 2.08964 -0.00067 0.00000 0.00931 0.00932 2.09897 A8 2.03218 -0.00330 0.00000 -0.00667 -0.00679 2.02539 A9 1.87078 0.00475 0.00000 -0.00042 -0.00001 1.87077 A10 1.73228 -0.00228 0.00000 -0.01094 -0.01100 1.72129 A11 2.05801 0.00304 0.00000 0.01063 0.01082 2.06882 A12 2.10096 -0.00223 0.00000 -0.00737 -0.00733 2.09364 A13 1.93507 -0.00411 0.00000 -0.01288 -0.01243 1.92264 A14 2.11279 -0.00140 0.00000 -0.00459 -0.00489 2.10789 A15 1.54432 0.00248 0.00000 0.00195 0.00205 1.54636 A16 2.06250 -0.00182 0.00000 0.00422 0.00397 2.06647 A17 2.04473 0.00126 0.00000 0.00371 0.00411 2.04884 A18 2.03643 -0.00599 0.00000 -0.01677 -0.01699 2.01943 A19 1.61208 0.00157 0.00000 -0.00734 -0.00731 1.60477 A20 2.33221 0.00363 0.00000 -0.00554 -0.00586 2.32635 A21 2.05711 -0.00472 0.00000 0.00158 0.00089 2.05799 A22 2.07497 0.00181 0.00000 0.00462 0.00484 2.07981 A23 2.08717 0.00081 0.00000 -0.01356 -0.01331 2.07386 A24 2.11387 0.00309 0.00000 0.00592 0.00627 2.12014 A25 2.07093 -0.00380 0.00000 0.00976 0.00900 2.07993 A26 2.09261 0.00088 0.00000 -0.01448 -0.01413 2.07847 A27 1.73233 0.00227 0.00000 -0.03678 -0.03674 1.69559 A28 1.23281 0.00430 0.00000 -0.01171 -0.01259 1.22022 A29 1.96354 0.00376 0.00000 -0.02130 -0.02112 1.94242 A30 1.67334 0.00492 0.00000 0.00246 0.00183 1.67518 D1 3.07526 -0.00993 0.00000 -0.03381 -0.03351 3.04175 D2 0.00378 0.00218 0.00000 -0.00401 -0.00388 -0.00010 D3 -0.08859 -0.01459 0.00000 -0.04987 -0.04982 -0.13842 D4 3.12311 -0.00248 0.00000 -0.02007 -0.02019 3.10292 D5 -0.14754 0.00031 0.00000 0.00388 0.00384 -0.14369 D6 -3.12899 0.00456 0.00000 0.01353 0.01376 -3.11522 D7 -1.36637 0.00382 0.00000 0.00365 0.00451 -1.36187 D8 2.97175 -0.00435 0.00000 -0.01212 -0.01234 2.95941 D9 -0.00971 -0.00009 0.00000 -0.00247 -0.00242 -0.01213 D10 1.75291 -0.00084 0.00000 -0.01235 -0.01168 1.74123 D11 1.09434 -0.00392 0.00000 -0.00718 -0.00788 1.08646 D12 -1.88711 0.00034 0.00000 0.00247 0.00204 -1.88508 D13 -0.12450 -0.00041 0.00000 -0.00741 -0.00722 -0.13172 D14 -2.91979 -0.00110 0.00000 0.00090 0.00128 -2.91851 D15 -0.78386 -0.00337 0.00000 -0.00860 -0.00792 -0.79178 D16 0.06880 0.00084 0.00000 0.01927 0.01929 0.08809 D17 2.18941 -0.00208 0.00000 0.00662 0.00673 2.19614 D18 3.09417 0.00013 0.00000 0.00583 0.00602 3.10019 D19 0.51281 0.01399 0.00000 0.02733 0.02756 0.54037 D20 -0.20870 -0.00424 0.00000 -0.00414 -0.00420 -0.21291 D21 -2.79006 0.00962 0.00000 0.01736 0.01734 -2.77272 D22 1.05117 0.00560 0.00000 0.02946 0.02889 1.08006 D23 -3.10111 0.00339 0.00000 0.01959 0.01929 -3.08182 D24 -2.02058 0.00014 0.00000 0.00029 0.00035 -2.02023 D25 0.27126 -0.00441 0.00000 -0.04183 -0.04139 0.22986 D26 -3.01130 0.00450 0.00000 0.02807 0.02814 -2.98316 D27 0.24575 0.00274 0.00000 0.01706 0.01700 0.26275 D28 -0.24737 -0.00126 0.00000 0.00427 0.00427 -0.24310 D29 3.00968 -0.00303 0.00000 -0.00674 -0.00687 3.00281 D30 -1.16068 -0.00597 0.00000 -0.04412 -0.04326 -1.20394 D31 -1.79961 -0.00049 0.00000 -0.00957 -0.01019 -1.80980 D32 2.36129 -0.00037 0.00000 -0.02423 -0.02351 2.33778 D33 1.72237 0.00511 0.00000 0.01032 0.00956 1.73192 D34 0.91610 0.00137 0.00000 0.03184 0.03130 0.94740 D35 1.67716 -0.00317 0.00000 -0.00376 -0.00318 1.67398 D36 -2.11148 -0.00053 0.00000 0.01960 0.01909 -2.09239 D37 -1.35041 -0.00507 0.00000 -0.01600 -0.01539 -1.36580 Item Value Threshold Converged? Maximum Force 0.041873 0.000450 NO RMS Force 0.008999 0.000300 NO Maximum Displacement 0.103160 0.001800 NO RMS Displacement 0.029272 0.001200 NO Predicted change in Energy=-2.019115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042190 -0.879376 0.284431 2 6 0 -0.231812 -1.558291 -0.601097 3 1 0 -1.560212 -1.448154 1.070892 4 1 0 0.246440 -1.086591 -1.464304 5 1 0 -0.110522 -2.642185 -0.517584 6 6 0 -1.196810 0.502740 0.252010 7 6 0 -0.363392 1.256315 -0.608746 8 1 0 -1.831896 0.998752 0.991545 9 1 0 -0.514291 2.345589 -0.662293 10 1 0 -0.028361 0.772487 -1.543598 11 6 0 1.108837 1.006002 0.363829 12 6 0 1.412607 -0.359076 0.385142 13 1 0 0.355856 1.375653 1.070746 14 1 0 1.845930 1.712213 -0.042226 15 1 0 2.248923 -0.764974 -0.184016 16 1 0 0.735351 -1.051684 0.909452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379057 0.000000 3 H 1.100171 2.138299 0.000000 4 H 2.182104 1.093778 3.133997 0.000000 5 H 2.149123 1.093852 2.459791 1.855686 0.000000 6 C 1.391115 2.430403 2.146768 2.748577 3.415091 7 C 2.412407 2.817690 3.401134 2.567700 3.907756 8 H 2.156620 3.411047 2.463220 3.833971 4.300816 9 H 3.402258 3.914564 4.300042 3.605800 5.006182 10 H 2.664244 2.522346 3.756777 1.880951 3.566432 11 C 2.861446 3.050249 3.694136 2.909424 3.946263 12 C 2.511351 2.261614 3.239444 2.304273 2.889191 13 H 2.767305 3.427599 3.412506 3.535689 4.345494 14 H 3.894134 3.914786 4.777945 3.523348 4.797338 15 H 3.326252 2.637680 4.068297 2.398440 3.033508 16 H 1.892086 1.863816 2.335136 2.423833 2.298179 6 7 8 9 10 6 C 0.000000 7 C 1.415402 0.000000 8 H 1.093744 2.187184 0.000000 9 H 2.167458 1.100979 2.507037 0.000000 10 H 2.159223 1.104665 3.119437 1.867478 0.000000 11 C 2.362580 1.782138 3.006991 2.341359 2.232941 12 C 2.751274 2.598360 3.569065 3.482135 2.660238 13 H 1.960377 1.830915 2.221393 2.168260 2.710392 14 H 3.287502 2.325917 3.886401 2.521169 2.578793 15 H 3.697336 3.330194 4.598452 4.188043 3.065661 16 H 2.565484 2.973049 3.286607 3.946321 3.150923 11 12 13 14 15 11 C 0.000000 12 C 1.398631 0.000000 13 H 1.096975 2.143842 0.000000 14 H 1.098599 2.158854 1.890053 0.000000 15 H 2.176301 1.090008 3.120963 2.513755 0.000000 16 H 2.161312 1.101492 2.462112 3.127012 1.889120 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 -1.202448 -0.590323 -0.351757 2 6 0 -1.545636 0.408587 0.534922 3 1 0 -1.891118 -0.825357 -1.176904 4 1 0 -0.965477 0.644576 1.431625 5 1 0 -2.486493 0.953358 0.414406 6 6 0 0.000911 -1.283703 -0.272051 7 6 0 0.980660 -0.834399 0.645325 8 1 0 0.239060 -2.051404 -1.013802 9 1 0 1.916140 -1.407963 0.735089 10 1 0 0.624849 -0.349957 1.572146 11 6 0 1.384089 0.631618 -0.284219 12 6 0 0.255091 1.454779 -0.346987 13 1 0 1.457994 -0.194348 -1.002321 14 1 0 2.304362 1.019101 0.173901 15 1 0 0.187832 2.373918 0.235060 16 1 0 -0.623153 1.118719 -0.920602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8902799 3.9694833 2.7287973 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4327011471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.008365 0.003594 0.033467 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.180756888564 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0084 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 -0.041564940 0.001206836 -0.011871973 2 6 0.004265597 0.000664259 -0.005951538 3 1 -0.002761008 -0.001193948 0.001154644 4 1 -0.006819096 -0.004051677 -0.009347755 5 1 0.002231129 -0.001838220 0.000118335 6 6 -0.030810484 -0.014208461 -0.016918553 7 6 0.003153566 -0.008348985 -0.009033766 8 1 -0.002735816 0.001931823 0.000770774 9 1 -0.000688485 0.002083599 -0.002791373 10 1 -0.005006610 0.006928379 -0.008140206 11 6 -0.001544249 0.001438785 -0.014334473 12 6 0.006071484 -0.000825879 -0.004993231 13 1 0.033828051 0.016078871 0.046026225 14 1 0.002235406 0.001614882 0.001472362 15 1 0.003663585 -0.001186940 0.002133528 16 1 0.036481871 -0.000293326 0.031707000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046026225 RMS 0.014444402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033360102 RMS 0.006910714 Search for a saddle point. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22320 0.00618 0.01255 0.01377 0.01662 Eigenvalues --- 0.02065 0.02295 0.02602 0.02771 0.03712 Eigenvalues --- 0.03775 0.03937 0.04641 0.06038 0.06873 Eigenvalues --- 0.07153 0.07590 0.08177 0.08987 0.09174 Eigenvalues --- 0.09841 0.10338 0.11412 0.14188 0.15042 Eigenvalues --- 0.17440 0.18325 0.26611 0.35286 0.37822 Eigenvalues --- 0.39548 0.40092 0.40226 0.41701 0.41940 Eigenvalues --- 0.42228 0.42724 0.43304 0.49171 0.62538 Eigenvalues --- 0.65359 0.89327 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R8 1 0.33765 0.31087 -0.25696 0.22533 -0.21289 A29 R1 D3 R13 A9 1 0.20643 -0.20560 0.19897 0.19488 -0.19230 RFO step: Lambda0=1.369701253D-07 Lambda=-4.06365867D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.02728739 RMS(Int)= 0.00055533 Iteration 2 RMS(Cart)= 0.00046616 RMS(Int)= 0.00038073 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00038073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60604 0.00656 0.00000 -0.00886 -0.00942 2.59662 R2 2.07902 0.00274 0.00000 0.00191 0.00191 2.08093 R3 2.62883 0.00276 0.00000 0.00980 0.00979 2.63862 R4 3.57553 0.03264 0.00000 0.16711 0.16705 3.74258 R5 2.06694 0.00265 0.00000 0.00320 0.00320 2.07015 R6 2.06708 0.00208 0.00000 0.00276 0.00276 2.06984 R7 3.52210 0.02050 0.00000 0.10068 0.10120 3.62330 R8 2.67472 0.00587 0.00000 -0.01894 -0.01960 2.65512 R9 2.06688 0.00299 0.00000 0.00385 0.00385 2.07072 R10 3.70458 0.03336 0.00000 0.16956 0.16942 3.87400 R11 2.08055 0.00229 0.00000 0.00139 0.00139 2.08194 R12 2.08751 0.00234 0.00000 0.00040 0.00040 2.08791 R13 3.45993 0.02319 0.00000 0.12940 0.12996 3.58989 R14 2.64303 0.00523 0.00000 -0.01388 -0.01387 2.62916 R15 2.07298 0.01031 0.00000 0.00106 0.00110 2.07408 R16 2.07605 0.00199 0.00000 0.00129 0.00129 2.07734 R17 2.05982 0.00214 0.00000 0.00391 0.00391 2.06373 R18 2.08152 0.00780 0.00000 -0.00795 -0.00796 2.07355 A1 2.07282 0.00005 0.00000 0.00723 0.00702 2.07984 A2 2.14060 0.00133 0.00000 -0.00446 -0.00466 2.13594 A3 2.06914 -0.00150 0.00000 -0.00346 -0.00326 2.06588 A4 1.73060 0.00097 0.00000 0.00297 0.00309 1.73369 A5 1.77481 -0.00121 0.00000 -0.01184 -0.01177 1.76304 A6 2.15483 0.00199 0.00000 -0.00265 -0.00290 2.15193 A7 2.09897 -0.00028 0.00000 0.00622 0.00607 2.10503 A8 2.02539 -0.00236 0.00000 -0.00648 -0.00660 2.01879 A9 1.87077 0.00304 0.00000 0.01083 0.01115 1.88193 A10 1.72129 -0.00212 0.00000 -0.01954 -0.01967 1.70162 A11 2.06882 0.00251 0.00000 0.01242 0.01260 2.08142 A12 2.09364 -0.00180 0.00000 -0.00832 -0.00821 2.08543 A13 1.92264 -0.00355 0.00000 -0.01672 -0.01622 1.90642 A14 2.10789 -0.00115 0.00000 -0.00509 -0.00543 2.10246 A15 1.54636 0.00202 0.00000 0.00598 0.00601 1.55238 A16 2.06647 -0.00085 0.00000 0.00733 0.00721 2.07368 A17 2.04884 0.00100 0.00000 0.01061 0.01125 2.06010 A18 2.01943 -0.00425 0.00000 -0.01430 -0.01480 2.00463 A19 1.60477 0.00103 0.00000 -0.00981 -0.00998 1.59480 A20 2.32635 0.00105 0.00000 -0.02055 -0.02092 2.30543 A21 2.05799 -0.00281 0.00000 0.00391 0.00325 2.06125 A22 2.07981 0.00121 0.00000 0.00450 0.00476 2.08457 A23 2.07386 0.00014 0.00000 -0.01235 -0.01204 2.06182 A24 2.12014 0.00213 0.00000 0.00345 0.00365 2.12379 A25 2.07993 -0.00243 0.00000 0.00913 0.00836 2.08829 A26 2.07847 0.00046 0.00000 -0.00992 -0.00973 2.06874 A27 1.69559 0.00070 0.00000 -0.03549 -0.03543 1.66016 A28 1.22022 0.00321 0.00000 -0.00806 -0.00892 1.21130 A29 1.94242 0.00168 0.00000 -0.03307 -0.03296 1.90947 A30 1.67518 0.00265 0.00000 -0.01891 -0.01933 1.65585 D1 3.04175 -0.00693 0.00000 -0.03527 -0.03503 3.00671 D2 -0.00010 0.00141 0.00000 0.00143 0.00158 0.00148 D3 -0.13842 -0.01063 0.00000 -0.05686 -0.05683 -0.19524 D4 3.10292 -0.00230 0.00000 -0.02017 -0.02022 3.08271 D5 -0.14369 0.00073 0.00000 0.01198 0.01182 -0.13187 D6 -3.11522 0.00368 0.00000 0.01895 0.01905 -3.09618 D7 -1.36187 0.00302 0.00000 0.01150 0.01222 -1.34965 D8 2.95941 -0.00294 0.00000 -0.00934 -0.00959 2.94982 D9 -0.01213 0.00001 0.00000 -0.00238 -0.00236 -0.01449 D10 1.74123 -0.00065 0.00000 -0.00983 -0.00919 1.73204 D11 1.08646 -0.00276 0.00000 -0.00406 -0.00465 1.08181 D12 -1.88508 0.00019 0.00000 0.00290 0.00257 -1.88250 D13 -0.13172 -0.00047 0.00000 -0.00455 -0.00425 -0.13597 D14 -2.91851 -0.00071 0.00000 -0.00608 -0.00572 -2.92424 D15 -0.79178 -0.00236 0.00000 -0.01253 -0.01188 -0.80365 D16 0.08809 0.00119 0.00000 0.01623 0.01630 0.10439 D17 2.19614 -0.00128 0.00000 0.00415 0.00408 2.20022 D18 3.10019 0.00088 0.00000 0.01711 0.01731 3.11749 D19 0.54037 0.00952 0.00000 0.01540 0.01560 0.55597 D20 -0.21291 -0.00216 0.00000 0.00978 0.00975 -0.20315 D21 -2.77272 0.00648 0.00000 0.00807 0.00805 -2.76468 D22 1.08006 0.00427 0.00000 0.02505 0.02433 1.10438 D23 -3.08182 0.00247 0.00000 0.01524 0.01479 -3.06704 D24 -2.02023 0.00006 0.00000 -0.00014 -0.00042 -2.02065 D25 0.22986 -0.00459 0.00000 -0.05158 -0.05075 0.17911 D26 -2.98316 0.00346 0.00000 0.02936 0.02946 -2.95371 D27 0.26275 0.00165 0.00000 0.00013 0.00002 0.26277 D28 -0.24310 -0.00044 0.00000 0.01594 0.01598 -0.22712 D29 3.00281 -0.00225 0.00000 -0.01328 -0.01346 2.98936 D30 -1.20394 -0.00490 0.00000 -0.03821 -0.03755 -1.24149 D31 -1.80980 -0.00048 0.00000 -0.00913 -0.00977 -1.81957 D32 2.33778 -0.00127 0.00000 -0.02878 -0.02814 2.30964 D33 1.73192 0.00315 0.00000 0.00030 -0.00036 1.73156 D34 0.94740 0.00193 0.00000 0.04165 0.04108 0.98848 D35 1.67398 -0.00173 0.00000 0.00566 0.00635 1.68034 D36 -2.09239 0.00005 0.00000 0.01236 0.01180 -2.08059 D37 -1.36580 -0.00361 0.00000 -0.02364 -0.02293 -1.38873 Item Value Threshold Converged? Maximum Force 0.033360 0.000450 NO RMS Force 0.006911 0.000300 NO Maximum Displacement 0.102582 0.001800 NO RMS Displacement 0.027295 0.001200 NO Predicted change in Energy=-1.629901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068416 -0.887892 0.268503 2 6 0 -0.239556 -1.563117 -0.594708 3 1 0 -1.593182 -1.448748 1.057590 4 1 0 0.218149 -1.099318 -1.475310 5 1 0 -0.101307 -2.645781 -0.502857 6 6 0 -1.218624 0.499742 0.229133 7 6 0 -0.385636 1.257018 -0.611562 8 1 0 -1.859528 0.994051 0.967803 9 1 0 -0.525782 2.348950 -0.654250 10 1 0 -0.042357 0.795594 -1.554957 11 6 0 1.133815 1.003343 0.375013 12 6 0 1.435808 -0.354691 0.390505 13 1 0 0.410140 1.380422 1.108997 14 1 0 1.857159 1.712829 -0.051392 15 1 0 2.266097 -0.764314 -0.188685 16 1 0 0.787679 -1.048669 0.940360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374071 0.000000 3 H 1.101180 2.139035 0.000000 4 H 2.177346 1.095474 3.133465 0.000000 5 H 2.149528 1.095314 2.468516 1.854526 0.000000 6 C 1.396295 2.427483 2.150174 2.743435 3.417385 7 C 2.416886 2.823965 3.400794 2.581266 3.914652 8 H 2.157912 3.406590 2.458916 3.829848 4.301460 9 H 3.409262 3.922975 4.300261 3.621895 5.015021 10 H 2.685503 2.554306 3.777238 1.914392 3.599090 11 C 2.904813 3.068098 3.730304 2.946748 3.951239 12 C 2.563265 2.288620 3.288882 2.349133 2.899984 13 H 2.835103 3.462533 3.467008 3.586727 4.366917 14 H 3.927476 3.927241 4.809392 3.552754 4.799676 15 H 3.367977 2.661060 4.112868 2.441664 3.040267 16 H 1.980488 1.917369 2.417086 2.482417 2.328935 6 7 8 9 10 6 C 0.000000 7 C 1.405028 0.000000 8 H 1.095779 2.176212 0.000000 9 H 2.163322 1.101716 2.499136 0.000000 10 H 2.157338 1.104874 3.115415 1.859539 0.000000 11 C 2.410158 1.829320 3.051489 2.371561 2.269653 12 C 2.793225 2.630476 3.607162 3.499861 2.700546 13 H 2.050032 1.899687 2.306645 2.218792 2.764675 14 H 3.318239 2.356201 3.920352 2.538995 2.590403 15 H 3.730374 3.360996 4.631424 4.207582 3.103058 16 H 2.632237 3.016840 3.343824 3.976402 3.211989 11 12 13 14 15 11 C 0.000000 12 C 1.391294 0.000000 13 H 1.097554 2.139824 0.000000 14 H 1.099280 2.155794 1.884372 0.000000 15 H 2.173575 1.092076 3.119046 2.514421 0.000000 16 H 2.156428 1.097278 2.464033 3.123016 1.881840 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 -1.250040 -0.531606 -0.354318 2 6 0 -1.526670 0.485525 0.527154 3 1 0 -1.942855 -0.721791 -1.188844 4 1 0 -0.955538 0.656884 1.446125 5 1 0 -2.424805 1.100476 0.405094 6 6 0 -0.082501 -1.293279 -0.274661 7 6 0 0.921171 -0.918528 0.634353 8 1 0 0.110505 -2.064995 -1.028276 9 1 0 1.829404 -1.537826 0.707570 10 1 0 0.612507 -0.433430 1.577832 11 6 0 1.431941 0.581636 -0.279449 12 6 0 0.357717 1.464555 -0.326290 13 1 0 1.482963 -0.211107 -1.036801 14 1 0 2.366363 0.893076 0.208688 15 1 0 0.334066 2.371877 0.281031 16 1 0 -0.522320 1.217024 -0.933152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7943067 3.9241644 2.6716309 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7804124285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999553 -0.007278 0.001727 0.028941 Ang= -3.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.164157546397 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0076 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 -0.031138659 -0.001197554 -0.011004750 2 6 -0.000013996 -0.000276074 -0.006302649 3 1 -0.001927216 -0.000693407 0.000511759 4 1 -0.004626319 -0.003325911 -0.005915097 5 1 0.001967074 -0.000868832 0.000490596 6 6 -0.022827877 -0.008355535 -0.013318016 7 6 -0.005368900 -0.005736441 -0.011854973 8 1 -0.001994692 0.001263103 0.000467120 9 1 0.000162448 0.001315613 -0.001128815 10 1 -0.002206180 0.005248081 -0.004946051 11 6 0.002700895 -0.003120555 -0.006491987 12 6 0.004191878 0.002829909 -0.005769019 13 1 0.028254396 0.013116076 0.036044773 14 1 0.000627920 0.001213593 0.000210407 15 1 0.002126068 -0.000690598 0.001688251 16 1 0.030073160 -0.000721467 0.027318453 ------------------------------------------------------------------- Cartesian Forces: Max 0.036044773 RMS 0.011450596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026831111 RMS 0.005584469 Search for a saddle point. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22695 0.00492 0.01238 0.01376 0.01722 Eigenvalues --- 0.02082 0.02286 0.02646 0.02698 0.03547 Eigenvalues --- 0.03791 0.03938 0.04638 0.05947 0.06846 Eigenvalues --- 0.07143 0.07545 0.08135 0.08963 0.09136 Eigenvalues --- 0.09814 0.10320 0.11384 0.14162 0.15010 Eigenvalues --- 0.17372 0.18157 0.26482 0.35234 0.37723 Eigenvalues --- 0.39547 0.40086 0.40217 0.41694 0.41913 Eigenvalues --- 0.42226 0.42717 0.43292 0.49046 0.62329 Eigenvalues --- 0.65148 0.89111 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R13 1 0.32800 0.30645 -0.26154 0.24711 0.22598 R8 R1 A29 A9 D3 1 -0.21758 -0.20639 0.19922 -0.18743 0.18620 RFO step: Lambda0=3.566974675D-04 Lambda=-3.35372433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02788963 RMS(Int)= 0.00066891 Iteration 2 RMS(Cart)= 0.00059872 RMS(Int)= 0.00038833 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00038833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59662 0.00391 0.00000 0.00080 0.00029 2.59691 R2 2.08093 0.00164 0.00000 0.00024 0.00024 2.08117 R3 2.63862 0.00397 0.00000 0.00444 0.00441 2.64302 R4 3.74258 0.02618 0.00000 0.17018 0.17019 3.91277 R5 2.07015 0.00141 0.00000 0.00267 0.00267 2.07282 R6 2.06984 0.00115 0.00000 0.00198 0.00198 2.07182 R7 3.62330 0.01731 0.00000 0.08711 0.08749 3.71080 R8 2.65512 0.00273 0.00000 -0.01359 -0.01416 2.64096 R9 2.07072 0.00205 0.00000 0.00342 0.00342 2.07414 R10 3.87400 0.02683 0.00000 0.16070 0.16057 4.03457 R11 2.08194 0.00133 0.00000 -0.00024 -0.00024 2.08170 R12 2.08791 0.00135 0.00000 -0.00102 -0.00102 2.08689 R13 3.58989 0.02131 0.00000 0.12883 0.12934 3.71922 R14 2.62916 0.00119 0.00000 -0.00672 -0.00670 2.62247 R15 2.07408 0.00802 0.00000 -0.00032 -0.00038 2.07370 R16 2.07734 0.00111 0.00000 0.00020 0.00020 2.07754 R17 2.06373 0.00098 0.00000 0.00308 0.00308 2.06681 R18 2.07355 0.00702 0.00000 -0.00905 -0.00897 2.06458 A1 2.07984 -0.00036 0.00000 0.00948 0.00923 2.08907 A2 2.13594 0.00155 0.00000 -0.01109 -0.01135 2.12459 A3 2.06588 -0.00132 0.00000 0.00021 0.00037 2.06625 A4 1.73369 0.00041 0.00000 -0.00574 -0.00545 1.72824 A5 1.76304 -0.00076 0.00000 -0.00091 -0.00112 1.76192 A6 2.15193 0.00103 0.00000 -0.00243 -0.00294 2.14900 A7 2.10503 0.00003 0.00000 0.00260 0.00216 2.10720 A8 2.01879 -0.00163 0.00000 -0.00577 -0.00587 2.01292 A9 1.88193 0.00174 0.00000 0.03127 0.03161 1.91354 A10 1.70162 -0.00199 0.00000 -0.03220 -0.03239 1.66923 A11 2.08142 0.00281 0.00000 0.01085 0.01089 2.09232 A12 2.08543 -0.00157 0.00000 -0.00670 -0.00647 2.07896 A13 1.90642 -0.00359 0.00000 -0.02277 -0.02233 1.88409 A14 2.10246 -0.00149 0.00000 -0.00513 -0.00545 2.09702 A15 1.55238 0.00182 0.00000 0.01159 0.01158 1.56396 A16 2.07368 -0.00010 0.00000 0.00665 0.00664 2.08032 A17 2.06010 0.00090 0.00000 0.01164 0.01214 2.07224 A18 2.00463 -0.00278 0.00000 -0.01079 -0.01131 1.99332 A19 1.59480 0.00124 0.00000 -0.00906 -0.00922 1.58558 A20 2.30543 -0.00122 0.00000 -0.02588 -0.02604 2.27939 A21 2.06125 -0.00166 0.00000 0.00358 0.00274 2.06399 A22 2.08457 0.00095 0.00000 0.00201 0.00235 2.08693 A23 2.06182 0.00001 0.00000 -0.00807 -0.00765 2.05417 A24 2.12379 0.00165 0.00000 0.00035 0.00031 2.12411 A25 2.08829 -0.00185 0.00000 0.00742 0.00643 2.09472 A26 2.06874 0.00031 0.00000 -0.00459 -0.00463 2.06411 A27 1.66016 0.00127 0.00000 -0.03375 -0.03378 1.62638 A28 1.21130 0.00453 0.00000 -0.00798 -0.00871 1.20259 A29 1.90947 0.00115 0.00000 -0.05075 -0.05063 1.85884 A30 1.65585 0.00248 0.00000 -0.04786 -0.04815 1.60770 D1 3.00671 -0.00469 0.00000 -0.04436 -0.04415 2.96256 D2 0.00148 0.00069 0.00000 0.00724 0.00744 0.00892 D3 -0.19524 -0.00743 0.00000 -0.07220 -0.07214 -0.26739 D4 3.08271 -0.00206 0.00000 -0.02059 -0.02056 3.06215 D5 -0.13187 0.00111 0.00000 0.01857 0.01835 -0.11352 D6 -3.09618 0.00285 0.00000 0.02529 0.02530 -3.07088 D7 -1.34965 0.00210 0.00000 0.02207 0.02263 -1.32702 D8 2.94982 -0.00159 0.00000 -0.00874 -0.00899 2.94083 D9 -0.01449 0.00015 0.00000 -0.00202 -0.00204 -0.01653 D10 1.73204 -0.00060 0.00000 -0.00524 -0.00471 1.72733 D11 1.08181 -0.00112 0.00000 -0.00139 -0.00191 1.07989 D12 -1.88250 0.00062 0.00000 0.00533 0.00503 -1.87747 D13 -0.13597 -0.00012 0.00000 0.00211 0.00236 -0.13361 D14 -2.92424 -0.00017 0.00000 -0.01971 -0.01941 -2.94365 D15 -0.80365 -0.00168 0.00000 -0.02166 -0.02114 -0.82480 D16 0.10439 0.00141 0.00000 0.00990 0.01025 0.11464 D17 2.20022 -0.00068 0.00000 -0.00031 -0.00070 2.19951 D18 3.11749 0.00159 0.00000 0.02581 0.02599 -3.13970 D19 0.55597 0.00608 0.00000 0.01572 0.01581 0.57178 D20 -0.20315 -0.00017 0.00000 0.01888 0.01889 -0.18426 D21 -2.76468 0.00432 0.00000 0.00879 0.00871 -2.75596 D22 1.10438 0.00269 0.00000 0.02037 0.01952 1.12390 D23 -3.06704 0.00104 0.00000 0.01346 0.01289 -3.05415 D24 -2.02065 -0.00063 0.00000 -0.00455 -0.00495 -2.02560 D25 0.17911 -0.00427 0.00000 -0.04893 -0.04820 0.13091 D26 -2.95371 0.00190 0.00000 0.03156 0.03158 -2.92212 D27 0.26277 0.00023 0.00000 -0.01873 -0.01889 0.24388 D28 -0.22712 0.00006 0.00000 0.02316 0.02314 -0.20398 D29 2.98936 -0.00160 0.00000 -0.02713 -0.02733 2.96202 D30 -1.24149 -0.00345 0.00000 -0.03548 -0.03503 -1.27653 D31 -1.81957 -0.00023 0.00000 -0.01301 -0.01359 -1.83316 D32 2.30964 -0.00188 0.00000 -0.02957 -0.02910 2.28054 D33 1.73156 0.00134 0.00000 -0.00709 -0.00765 1.72390 D34 0.98848 0.00190 0.00000 0.05263 0.05190 1.04038 D35 1.68034 -0.00107 0.00000 0.01620 0.01704 1.69738 D36 -2.08059 0.00023 0.00000 0.00373 0.00295 -2.07764 D37 -1.38873 -0.00275 0.00000 -0.03270 -0.03190 -1.42064 Item Value Threshold Converged? Maximum Force 0.026831 0.000450 NO RMS Force 0.005584 0.000300 NO Maximum Displacement 0.098104 0.001800 NO RMS Displacement 0.027916 0.001200 NO Predicted change in Energy=-1.344692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093389 -0.890927 0.256008 2 6 0 -0.232905 -1.554637 -0.585152 3 1 0 -1.621421 -1.447376 1.046214 4 1 0 0.195102 -1.098789 -1.486362 5 1 0 -0.072044 -2.634403 -0.483975 6 6 0 -1.243818 0.498734 0.207328 7 6 0 -0.411571 1.260682 -0.617235 8 1 0 -1.892034 0.991848 0.943098 9 1 0 -0.538742 2.354540 -0.645482 10 1 0 -0.058614 0.821147 -1.566861 11 6 0 1.153745 0.992214 0.383089 12 6 0 1.450048 -0.363498 0.393000 13 1 0 0.462054 1.378397 1.142439 14 1 0 1.864328 1.699612 -0.067807 15 1 0 2.274506 -0.775940 -0.195521 16 1 0 0.839216 -1.052184 0.981402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374225 0.000000 3 H 1.101308 2.144956 0.000000 4 H 2.176987 1.096889 3.136114 0.000000 5 H 2.151843 1.096361 2.480137 1.853175 0.000000 6 C 1.398627 2.422045 2.152593 2.736998 3.415772 7 C 2.420093 2.821165 3.400644 2.586608 3.912125 8 H 2.157491 3.401888 2.456354 3.824811 4.300999 9 H 3.413703 3.921586 4.299836 3.629199 5.013326 10 H 2.706438 2.576524 3.796935 1.938300 3.621276 11 C 2.934618 3.057244 3.754048 2.964143 3.925138 12 C 2.601157 2.282088 3.321957 2.376456 2.871038 13 H 2.890501 3.474223 3.512139 3.621921 4.362688 14 H 3.945103 3.905915 4.826492 3.553824 4.765126 15 H 3.399974 2.654297 4.143788 2.468689 3.007223 16 H 2.070547 1.963669 2.493013 2.550865 2.341184 6 7 8 9 10 6 C 0.000000 7 C 1.397535 0.000000 8 H 1.097589 2.167645 0.000000 9 H 2.160655 1.101587 2.492372 0.000000 10 H 2.157871 1.104336 3.112951 1.852230 0.000000 11 C 2.454124 1.876950 3.096834 2.403831 2.302473 12 C 2.834578 2.669113 3.648161 3.524409 2.742352 13 H 2.135004 1.968129 2.393927 2.269605 2.814592 14 H 3.343408 2.382068 3.953873 2.556831 2.591634 15 H 3.763734 3.397159 4.667075 4.232817 3.142405 16 H 2.709902 3.077249 3.411636 4.018867 3.287721 11 12 13 14 15 11 C 0.000000 12 C 1.387749 0.000000 13 H 1.097353 2.138221 0.000000 14 H 1.099385 2.154157 1.879958 0.000000 15 H 2.171927 1.093708 3.117096 2.512552 0.000000 16 H 2.153247 1.092529 2.464936 3.118345 1.876570 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 -1.286221 -0.484359 -0.352790 2 6 0 -1.487768 0.553832 0.524725 3 1 0 -1.984865 -0.633722 -1.190923 4 1 0 -0.931939 0.661116 1.464252 5 1 0 -2.341655 1.230979 0.404906 6 6 0 -0.154886 -1.303119 -0.276187 7 6 0 0.869879 -0.992467 0.621842 8 1 0 -0.003291 -2.077343 -1.039273 9 1 0 1.756661 -1.644115 0.671517 10 1 0 0.607817 -0.510506 1.580275 11 6 0 1.461569 0.543440 -0.280286 12 6 0 0.429214 1.470446 -0.307693 13 1 0 1.500187 -0.214729 -1.072670 14 1 0 2.400156 0.791704 0.235531 15 1 0 0.442583 2.364375 0.322315 16 1 0 -0.436385 1.305607 -0.953592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6884188 3.9211271 2.6327979 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2818229001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.006365 -0.000737 0.023548 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.150653921940 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0070 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 -0.021566343 -0.002170475 -0.011256585 2 6 -0.003759001 -0.000672772 -0.005962448 3 1 -0.001296248 -0.000625562 -0.000074865 4 1 -0.003165431 -0.002722294 -0.003438547 5 1 0.001826211 -0.000180337 0.000832409 6 6 -0.017408410 -0.004596419 -0.009155182 7 6 -0.009327760 -0.003318201 -0.013358660 8 1 -0.001491300 0.000806362 0.000183766 9 1 0.000548062 0.000975661 0.000107297 10 1 -0.000353960 0.003717631 -0.002874601 11 6 0.005145876 -0.006298024 -0.002065981 12 6 0.002905149 0.005682786 -0.006792380 13 1 0.022944970 0.010569200 0.028225270 14 1 -0.000402572 0.001023402 -0.000546432 15 1 0.000871574 -0.000403195 0.001287928 16 1 0.024529183 -0.001787763 0.024889011 ------------------------------------------------------------------- Cartesian Forces: Max 0.028225270 RMS 0.009369123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021199500 RMS 0.004564936 Search for a saddle point. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22675 0.00689 0.01256 0.01384 0.01754 Eigenvalues --- 0.02093 0.02231 0.02552 0.02677 0.03342 Eigenvalues --- 0.03784 0.03899 0.04631 0.05912 0.06809 Eigenvalues --- 0.07138 0.07522 0.08099 0.08947 0.09106 Eigenvalues --- 0.09798 0.10294 0.11355 0.14141 0.14967 Eigenvalues --- 0.17295 0.18109 0.26356 0.35159 0.37679 Eigenvalues --- 0.39546 0.40079 0.40207 0.41688 0.41901 Eigenvalues --- 0.42224 0.42707 0.43280 0.48924 0.62109 Eigenvalues --- 0.64921 0.88966 Eigenvectors required to have negative eigenvalues: A30 A28 R7 R14 R13 1 0.31373 0.30157 0.26849 -0.26496 0.25855 R8 R1 A29 A9 R3 1 -0.22236 -0.20693 0.18628 -0.18007 0.17716 RFO step: Lambda0=8.978057671D-04 Lambda=-2.61215417D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02921964 RMS(Int)= 0.00080543 Iteration 2 RMS(Cart)= 0.00078843 RMS(Int)= 0.00041530 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00041530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59691 0.00098 0.00000 0.00522 0.00469 2.60160 R2 2.08117 0.00088 0.00000 -0.00031 -0.00031 2.08086 R3 2.64302 0.00447 0.00000 -0.00113 -0.00119 2.64183 R4 3.91277 0.02080 0.00000 0.16815 0.16815 4.08092 R5 2.07282 0.00046 0.00000 0.00172 0.00172 2.07454 R6 2.07182 0.00052 0.00000 0.00109 0.00109 2.07291 R7 3.71080 0.01469 0.00000 0.08420 0.08459 3.79538 R8 2.64096 0.00151 0.00000 -0.00423 -0.00471 2.63625 R9 2.07414 0.00137 0.00000 0.00249 0.00249 2.07663 R10 4.03457 0.02120 0.00000 0.15042 0.15031 4.18488 R11 2.08170 0.00090 0.00000 -0.00034 -0.00034 2.08136 R12 2.08689 0.00088 0.00000 -0.00088 -0.00088 2.08601 R13 3.71922 0.01876 0.00000 0.12217 0.12258 3.84181 R14 2.62247 -0.00152 0.00000 0.00097 0.00101 2.62348 R15 2.07370 0.00646 0.00000 -0.00055 -0.00070 2.07300 R16 2.07754 0.00062 0.00000 0.00031 0.00031 2.07784 R17 2.06681 0.00012 0.00000 0.00173 0.00173 2.06854 R18 2.06458 0.00707 0.00000 -0.00579 -0.00561 2.05897 A1 2.08907 -0.00100 0.00000 0.00656 0.00629 2.09536 A2 2.12459 0.00211 0.00000 -0.01082 -0.01108 2.11351 A3 2.06625 -0.00124 0.00000 0.00225 0.00244 2.06869 A4 1.72824 -0.00011 0.00000 -0.01202 -0.01163 1.71661 A5 1.76192 -0.00037 0.00000 0.00714 0.00676 1.76868 A6 2.14900 0.00007 0.00000 -0.00347 -0.00399 2.14501 A7 2.10720 0.00048 0.00000 0.00045 -0.00017 2.10703 A8 2.01292 -0.00103 0.00000 -0.00492 -0.00492 2.00800 A9 1.91354 0.00081 0.00000 0.04200 0.04223 1.95577 A10 1.66923 -0.00186 0.00000 -0.04112 -0.04121 1.62802 A11 2.09232 0.00268 0.00000 0.00469 0.00446 2.09677 A12 2.07896 -0.00125 0.00000 -0.00224 -0.00184 2.07713 A13 1.88409 -0.00331 0.00000 -0.02597 -0.02574 1.85836 A14 2.09702 -0.00156 0.00000 -0.00362 -0.00384 2.09318 A15 1.56396 0.00164 0.00000 0.01512 0.01512 1.57908 A16 2.08032 0.00024 0.00000 0.00191 0.00200 2.08232 A17 2.07224 0.00084 0.00000 0.01000 0.01026 2.08250 A18 1.99332 -0.00166 0.00000 -0.00745 -0.00775 1.98557 A19 1.58558 0.00120 0.00000 -0.00798 -0.00797 1.57760 A20 2.27939 -0.00233 0.00000 -0.02135 -0.02141 2.25797 A21 2.06399 -0.00090 0.00000 0.00061 -0.00047 2.06352 A22 2.08693 0.00076 0.00000 -0.00162 -0.00119 2.08574 A23 2.05417 -0.00006 0.00000 -0.00391 -0.00339 2.05079 A24 2.12411 0.00131 0.00000 -0.00153 -0.00167 2.12244 A25 2.09472 -0.00136 0.00000 0.00504 0.00384 2.09856 A26 2.06411 0.00007 0.00000 -0.00229 -0.00243 2.06168 A27 1.62638 0.00132 0.00000 -0.03766 -0.03791 1.58847 A28 1.20259 0.00453 0.00000 -0.01751 -0.01814 1.18445 A29 1.85884 0.00021 0.00000 -0.06730 -0.06717 1.79167 A30 1.60770 0.00203 0.00000 -0.07020 -0.07049 1.53721 D1 2.96256 -0.00324 0.00000 -0.04745 -0.04730 2.91527 D2 0.00892 -0.00002 0.00000 0.00560 0.00576 0.01468 D3 -0.26739 -0.00512 0.00000 -0.07440 -0.07437 -0.34176 D4 3.06215 -0.00190 0.00000 -0.02135 -0.02131 3.04084 D5 -0.11352 0.00107 0.00000 0.01774 0.01762 -0.09590 D6 -3.07088 0.00200 0.00000 0.02530 0.02537 -3.04551 D7 -1.32702 0.00142 0.00000 0.02667 0.02708 -1.29994 D8 2.94083 -0.00077 0.00000 -0.00864 -0.00885 2.93199 D9 -0.01653 0.00015 0.00000 -0.00108 -0.00110 -0.01763 D10 1.72733 -0.00043 0.00000 0.00028 0.00061 1.72795 D11 1.07989 0.00004 0.00000 0.00044 -0.00005 1.07984 D12 -1.87747 0.00096 0.00000 0.00800 0.00770 -1.86978 D13 -0.13361 0.00038 0.00000 0.00937 0.00941 -0.12420 D14 -2.94365 -0.00003 0.00000 -0.03192 -0.03161 -2.97525 D15 -0.82480 -0.00149 0.00000 -0.03125 -0.03076 -0.85556 D16 0.11464 0.00167 0.00000 0.00954 0.01001 0.12465 D17 2.19951 -0.00008 0.00000 -0.00183 -0.00249 2.19702 D18 -3.13970 0.00194 0.00000 0.02809 0.02825 -3.11145 D19 0.57178 0.00357 0.00000 0.02202 0.02208 0.59386 D20 -0.18426 0.00105 0.00000 0.02061 0.02066 -0.16360 D21 -2.75596 0.00268 0.00000 0.01455 0.01448 -2.74148 D22 1.12390 0.00153 0.00000 0.01741 0.01647 1.14037 D23 -3.05415 0.00020 0.00000 0.01588 0.01523 -3.03892 D24 -2.02560 -0.00116 0.00000 -0.00997 -0.01033 -2.03593 D25 0.13091 -0.00367 0.00000 -0.04152 -0.04111 0.08981 D26 -2.92212 0.00079 0.00000 0.03287 0.03278 -2.88934 D27 0.24388 -0.00072 0.00000 -0.02625 -0.02645 0.21743 D28 -0.20398 0.00025 0.00000 0.01930 0.01921 -0.18476 D29 2.96202 -0.00126 0.00000 -0.03982 -0.04001 2.92201 D30 -1.27653 -0.00254 0.00000 -0.03901 -0.03859 -1.31511 D31 -1.83316 -0.00038 0.00000 -0.02182 -0.02233 -1.85549 D32 2.28054 -0.00222 0.00000 -0.02623 -0.02581 2.25473 D33 1.72390 -0.00006 0.00000 -0.00904 -0.00955 1.71435 D34 1.04038 0.00202 0.00000 0.05860 0.05759 1.09797 D35 1.69738 -0.00066 0.00000 0.02339 0.02439 1.72177 D36 -2.07764 0.00054 0.00000 0.00149 0.00039 -2.07725 D37 -1.42064 -0.00215 0.00000 -0.03372 -0.03281 -1.45344 Item Value Threshold Converged? Maximum Force 0.021200 0.000450 NO RMS Force 0.004565 0.000300 NO Maximum Displacement 0.095808 0.001800 NO RMS Displacement 0.029309 0.001200 NO Predicted change in Energy=-1.053664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113861 -0.888831 0.244611 2 6 0 -0.217272 -1.537256 -0.574529 3 1 0 -1.643380 -1.446086 1.033026 4 1 0 0.179075 -1.091183 -1.495992 5 1 0 -0.031028 -2.612346 -0.461531 6 6 0 -1.269844 0.499305 0.188511 7 6 0 -0.433194 1.265891 -0.622975 8 1 0 -1.926817 0.991726 0.918922 9 1 0 -0.549335 2.361092 -0.634975 10 1 0 -0.074348 0.846115 -1.578773 11 6 0 1.164491 0.976948 0.386821 12 6 0 1.455366 -0.380501 0.394054 13 1 0 0.510888 1.371781 1.174405 14 1 0 1.863409 1.677975 -0.091801 15 1 0 2.270395 -0.795771 -0.207181 16 1 0 0.889916 -1.059439 1.031590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376705 0.000000 3 H 1.101145 2.150890 0.000000 4 H 2.177690 1.097801 3.137393 0.000000 5 H 2.154454 1.096939 2.488683 1.851538 0.000000 6 C 1.397999 2.416137 2.153435 2.732502 3.411685 7 C 2.420505 2.811868 3.400251 2.587050 3.902374 8 H 2.156870 3.398336 2.456885 3.821662 4.299885 9 H 3.413849 3.912932 4.298112 3.631823 5.003380 10 H 2.723115 2.590249 3.812813 1.955556 3.634702 11 C 2.948262 3.025671 3.764680 2.965333 3.877113 12 C 2.623292 2.252544 3.338560 2.388779 2.814698 13 H 2.935080 3.471525 3.549822 3.647919 4.340879 14 H 3.945352 3.860048 4.829344 3.532275 4.704513 15 H 3.415548 2.621684 4.156760 2.474252 2.942989 16 H 2.159529 2.008429 2.562632 2.625828 2.342876 6 7 8 9 10 6 C 0.000000 7 C 1.395044 0.000000 8 H 1.098905 2.164145 0.000000 9 H 2.159516 1.101407 2.487411 0.000000 10 H 2.161661 1.103871 3.113090 1.847031 0.000000 11 C 2.488665 1.912008 3.136803 2.428399 2.327101 12 C 2.871076 2.704000 3.687500 3.548812 2.781485 13 H 2.214544 2.032997 2.480346 2.318764 2.863357 14 H 3.359332 2.392978 3.982249 2.565740 2.580306 15 H 3.790393 3.425307 4.698919 4.254371 3.174094 16 H 2.793748 3.145690 3.486252 4.068036 3.372675 11 12 13 14 15 11 C 0.000000 12 C 1.388283 0.000000 13 H 1.096985 2.138102 0.000000 14 H 1.099547 2.154038 1.877856 0.000000 15 H 2.172187 1.094625 3.114952 2.509655 0.000000 16 H 2.153600 1.089561 2.464729 3.114985 1.873445 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 -1.311759 -0.445715 -0.346602 2 6 0 -1.437298 0.612147 0.525456 3 1 0 -2.019582 -0.558299 -1.182563 4 1 0 -0.901120 0.663221 1.482051 5 1 0 -2.246683 1.343010 0.407090 6 6 0 -0.217423 -1.312883 -0.276966 7 6 0 0.828104 -1.051463 0.608856 8 1 0 -0.103580 -2.090100 -1.045449 9 1 0 1.696914 -1.728018 0.632149 10 1 0 0.607152 -0.577551 1.581028 11 6 0 1.476468 0.510341 -0.283424 12 6 0 0.476285 1.473077 -0.293662 13 1 0 1.512323 -0.209475 -1.110440 14 1 0 2.412360 0.707535 0.259001 15 1 0 0.518020 2.350638 0.359292 16 1 0 -0.362070 1.386015 -0.984114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952711 3.9500612 2.6126190 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9620207989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.005027 -0.002320 0.019092 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.140041553579 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015266832 -0.000864539 -0.010129527 2 6 -0.003671020 -0.000717594 -0.005672557 3 1 -0.000973453 -0.000711139 -0.000504116 4 1 -0.002424466 -0.002256813 -0.002175938 5 1 0.001610864 0.000124453 0.001020251 6 6 -0.013432417 -0.003327078 -0.005765926 7 6 -0.007567483 -0.001594741 -0.011698927 8 1 -0.001146676 0.000481374 -0.000202275 9 1 0.000584775 0.000767063 0.000746278 10 1 0.000359155 0.002524643 -0.001608862 11 6 0.003313030 -0.006871312 -0.001918308 12 6 0.000073236 0.005412969 -0.008179904 13 1 0.018592448 0.008610551 0.022422444 14 1 -0.000822899 0.000916240 -0.000570650 15 1 0.000293840 -0.000216582 0.001081380 16 1 0.020477898 -0.002277494 0.023156636 ------------------------------------------------------------------- Cartesian Forces: Max 0.023156636 RMS 0.007748429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016104712 RMS 0.003517908 Search for a saddle point. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22551 0.00892 0.01301 0.01379 0.01692 Eigenvalues --- 0.01927 0.02185 0.02436 0.02681 0.03158 Eigenvalues --- 0.03748 0.03885 0.04619 0.05890 0.06775 Eigenvalues --- 0.07126 0.07495 0.08057 0.08925 0.09084 Eigenvalues --- 0.09765 0.10242 0.11306 0.14105 0.14909 Eigenvalues --- 0.17191 0.18102 0.26205 0.35043 0.37626 Eigenvalues --- 0.39543 0.40064 0.40190 0.41681 0.41893 Eigenvalues --- 0.42222 0.42691 0.43265 0.48758 0.61847 Eigenvalues --- 0.64681 0.88790 Eigenvectors required to have negative eigenvalues: A30 A28 R7 R13 R14 1 -0.30733 -0.29865 -0.27518 -0.26966 0.26620 R8 R1 A29 R3 A9 1 0.22395 0.20660 -0.18099 -0.17829 0.17761 RFO step: Lambda0=4.717873694D-04 Lambda=-2.07791014D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.02849355 RMS(Int)= 0.00084600 Iteration 2 RMS(Cart)= 0.00091399 RMS(Int)= 0.00043355 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00043355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60160 0.00030 0.00000 0.00181 0.00119 2.60279 R2 2.08086 0.00047 0.00000 -0.00002 -0.00002 2.08084 R3 2.64183 0.00339 0.00000 -0.00229 -0.00242 2.63941 R4 4.08092 0.01610 0.00000 0.16214 0.16220 4.24312 R5 2.07454 0.00003 0.00000 0.00082 0.00082 2.07536 R6 2.07291 0.00026 0.00000 0.00034 0.00034 2.07326 R7 3.79538 0.01162 0.00000 0.10007 0.10047 3.89585 R8 2.63625 0.00151 0.00000 -0.00120 -0.00163 2.63462 R9 2.07663 0.00077 0.00000 0.00124 0.00124 2.07787 R10 4.18488 0.01609 0.00000 0.14458 0.14443 4.32932 R11 2.08136 0.00069 0.00000 0.00018 0.00018 2.08154 R12 2.08601 0.00055 0.00000 -0.00030 -0.00030 2.08571 R13 3.84181 0.01399 0.00000 0.11651 0.11687 3.95868 R14 2.62348 -0.00191 0.00000 0.00205 0.00216 2.62563 R15 2.07300 0.00500 0.00000 0.00162 0.00147 2.07447 R16 2.07784 0.00031 0.00000 0.00078 0.00078 2.07862 R17 2.06854 -0.00029 0.00000 0.00066 0.00066 2.06920 R18 2.05897 0.00618 0.00000 -0.00017 0.00008 2.05906 A1 2.09536 -0.00104 0.00000 0.00120 0.00097 2.09633 A2 2.11351 0.00196 0.00000 -0.00412 -0.00433 2.10918 A3 2.06869 -0.00104 0.00000 0.00122 0.00151 2.07020 A4 1.71661 -0.00022 0.00000 -0.01225 -0.01193 1.70467 A5 1.76868 -0.00007 0.00000 0.00812 0.00783 1.77651 A6 2.14501 -0.00063 0.00000 -0.00335 -0.00339 2.14162 A7 2.10703 0.00084 0.00000 0.00000 -0.00055 2.10648 A8 2.00800 -0.00060 0.00000 -0.00331 -0.00322 2.00478 A9 1.95577 0.00055 0.00000 0.03266 0.03262 1.98839 A10 1.62802 -0.00165 0.00000 -0.03955 -0.03944 1.58858 A11 2.09677 0.00180 0.00000 0.00042 -0.00001 2.09676 A12 2.07713 -0.00084 0.00000 0.00094 0.00147 2.07860 A13 1.85836 -0.00231 0.00000 -0.02403 -0.02405 1.83431 A14 2.09318 -0.00104 0.00000 -0.00230 -0.00244 2.09074 A15 1.57908 0.00142 0.00000 0.01611 0.01616 1.59524 A16 2.08232 0.00033 0.00000 -0.00133 -0.00118 2.08114 A17 2.08250 0.00052 0.00000 0.00760 0.00773 2.09023 A18 1.98557 -0.00086 0.00000 -0.00344 -0.00364 1.98192 A19 1.57760 0.00058 0.00000 -0.00845 -0.00832 1.56928 A20 2.25797 -0.00216 0.00000 -0.01879 -0.01885 2.23913 A21 2.06352 -0.00045 0.00000 -0.00227 -0.00347 2.06005 A22 2.08574 0.00053 0.00000 -0.00177 -0.00131 2.08443 A23 2.05079 -0.00027 0.00000 -0.00321 -0.00268 2.04811 A24 2.12244 0.00084 0.00000 -0.00147 -0.00153 2.12091 A25 2.09856 -0.00066 0.00000 0.00444 0.00329 2.10185 A26 2.06168 -0.00023 0.00000 -0.00458 -0.00465 2.05703 A27 1.58847 -0.00048 0.00000 -0.04539 -0.04570 1.54277 A28 1.18445 0.00179 0.00000 -0.02797 -0.02851 1.15595 A29 1.79167 -0.00189 0.00000 -0.07652 -0.07645 1.71522 A30 1.53721 -0.00021 0.00000 -0.07721 -0.07746 1.45974 D1 2.91527 -0.00245 0.00000 -0.03740 -0.03737 2.87790 D2 0.01468 -0.00043 0.00000 -0.00285 -0.00277 0.01191 D3 -0.34176 -0.00375 0.00000 -0.05471 -0.05480 -0.39656 D4 3.04084 -0.00173 0.00000 -0.02016 -0.02020 3.02064 D5 -0.09590 0.00069 0.00000 0.01092 0.01089 -0.08501 D6 -3.04551 0.00129 0.00000 0.01669 0.01685 -3.02866 D7 -1.29994 0.00124 0.00000 0.02179 0.02214 -1.27780 D8 2.93199 -0.00059 0.00000 -0.00612 -0.00631 2.92567 D9 -0.01763 0.00001 0.00000 -0.00035 -0.00035 -0.01798 D10 1.72795 -0.00004 0.00000 0.00475 0.00493 1.73288 D11 1.07984 0.00009 0.00000 0.00301 0.00252 1.08236 D12 -1.86978 0.00068 0.00000 0.00878 0.00848 -1.86129 D13 -0.12420 0.00064 0.00000 0.01389 0.01377 -0.11043 D14 -2.97525 -0.00042 0.00000 -0.03545 -0.03503 -3.01029 D15 -0.85556 -0.00162 0.00000 -0.03574 -0.03505 -0.89060 D16 0.12465 0.00177 0.00000 0.01652 0.01664 0.14129 D17 2.19702 0.00044 0.00000 0.00270 0.00207 2.19909 D18 -3.11145 0.00176 0.00000 0.02568 0.02587 -3.08557 D19 0.59386 0.00206 0.00000 0.02128 0.02133 0.61519 D20 -0.16360 0.00119 0.00000 0.02022 0.02030 -0.14330 D21 -2.74148 0.00148 0.00000 0.01581 0.01576 -2.72572 D22 1.14037 0.00111 0.00000 0.01424 0.01320 1.15356 D23 -3.03892 0.00029 0.00000 0.01642 0.01573 -3.02319 D24 -2.03593 -0.00124 0.00000 -0.01535 -0.01571 -2.05164 D25 0.08981 -0.00300 0.00000 -0.03804 -0.03779 0.05202 D26 -2.88934 0.00089 0.00000 0.03092 0.03086 -2.85848 D27 0.21743 -0.00089 0.00000 -0.02455 -0.02474 0.19270 D28 -0.18476 0.00033 0.00000 0.01214 0.01209 -0.17268 D29 2.92201 -0.00145 0.00000 -0.04333 -0.04351 2.87850 D30 -1.31511 -0.00247 0.00000 -0.04218 -0.04168 -1.35680 D31 -1.85549 -0.00122 0.00000 -0.02888 -0.02936 -1.88485 D32 2.25473 -0.00212 0.00000 -0.02413 -0.02366 2.23107 D33 1.71435 -0.00087 0.00000 -0.01083 -0.01133 1.70302 D34 1.09797 0.00249 0.00000 0.05978 0.05858 1.15654 D35 1.72177 0.00039 0.00000 0.02824 0.02939 1.75116 D36 -2.07725 0.00080 0.00000 0.00626 0.00503 -2.07222 D37 -1.45344 -0.00131 0.00000 -0.02527 -0.02415 -1.47760 Item Value Threshold Converged? Maximum Force 0.016105 0.000450 NO RMS Force 0.003518 0.000300 NO Maximum Displacement 0.103868 0.001800 NO RMS Displacement 0.028636 0.001200 NO Predicted change in Energy=-8.395405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127507 -0.885012 0.231781 2 6 0 -0.203035 -1.521352 -0.566640 3 1 0 -1.659754 -1.446075 1.015628 4 1 0 0.172671 -1.085975 -1.502275 5 1 0 0.004821 -2.591067 -0.439449 6 6 0 -1.292091 0.500696 0.172240 7 6 0 -0.448952 1.272028 -0.626447 8 1 0 -1.959270 0.991448 0.895480 9 1 0 -0.557310 2.368176 -0.621460 10 1 0 -0.084624 0.869169 -1.587253 11 6 0 1.168109 0.962832 0.388048 12 6 0 1.454677 -0.396697 0.395997 13 1 0 0.559210 1.366531 1.207412 14 1 0 1.852646 1.656487 -0.122015 15 1 0 2.253888 -0.816876 -0.223417 16 1 0 0.940983 -1.064895 1.086554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377336 0.000000 3 H 1.101134 2.152039 0.000000 4 H 2.176649 1.098235 3.134851 0.000000 5 H 2.154841 1.097120 2.489792 1.850156 0.000000 6 C 1.396717 2.412605 2.153229 2.732591 3.408099 7 C 2.418639 2.804822 3.398609 2.591074 3.894147 8 H 2.157180 3.396516 2.458793 3.822314 4.298151 9 H 3.411213 3.906014 4.294643 3.638662 4.994318 10 H 2.733795 2.601972 3.823137 1.973831 3.646736 11 C 2.951067 2.993766 3.767426 2.960039 3.829907 12 C 2.633077 2.222505 3.344371 2.392088 2.759586 13 H 2.977636 3.473924 3.587665 3.675133 4.322277 14 H 3.932645 3.810797 4.822559 3.499790 4.642944 15 H 3.412577 2.578868 4.153038 2.457511 2.872756 16 H 2.245361 2.061597 2.629479 2.700516 2.352506 6 7 8 9 10 6 C 0.000000 7 C 1.394181 0.000000 8 H 1.099564 2.162417 0.000000 9 H 2.158089 1.101502 2.482334 0.000000 10 H 2.165540 1.103711 3.113392 1.844779 0.000000 11 C 2.512514 1.933827 3.168407 2.443597 2.340924 12 C 2.898295 2.730172 3.719067 3.567609 2.811609 13 H 2.290975 2.094841 2.565293 2.365308 2.910677 14 H 3.363304 2.387386 4.001034 2.561998 2.553391 15 H 3.803487 3.439666 4.719393 4.266829 3.189269 16 H 2.876397 3.213643 3.560410 4.116816 3.455679 11 12 13 14 15 11 C 0.000000 12 C 1.389426 0.000000 13 H 1.097765 2.137575 0.000000 14 H 1.099960 2.154595 1.877345 0.000000 15 H 2.172595 1.094972 3.112310 2.507749 0.000000 16 H 2.156658 1.089605 2.464182 3.114111 1.871165 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 -1.327292 -0.415151 -0.338687 2 6 0 -1.394032 0.654560 0.526367 3 1 0 -2.044557 -0.498949 -1.169955 4 1 0 -0.875849 0.667967 1.494575 5 1 0 -2.165030 1.425608 0.405048 6 6 0 -0.265307 -1.320298 -0.277738 7 6 0 0.797215 -1.094888 0.596320 8 1 0 -0.182814 -2.100434 -1.048207 9 1 0 1.652126 -1.789460 0.594434 10 1 0 0.608720 -0.630053 1.579466 11 6 0 1.482827 0.484337 -0.284400 12 6 0 0.506833 1.473245 -0.283570 13 1 0 1.529985 -0.193255 -1.146799 14 1 0 2.409275 0.638853 0.288077 15 1 0 0.561377 2.330779 0.395123 16 1 0 -0.294696 1.458118 -1.021514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292054 3.9836615 2.6022518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7635179186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.004077 -0.002007 0.014133 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.131532642485 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013388953 0.001677873 -0.006904845 2 6 0.000559213 -0.000805921 -0.005747375 3 1 -0.000921782 -0.000701900 -0.000633865 4 1 -0.002171537 -0.001907355 -0.001866899 5 1 0.001246643 0.000031965 0.000946695 6 6 -0.010707464 -0.003902296 -0.003154363 7 6 -0.003309338 -0.000112496 -0.008936671 8 1 -0.000988423 0.000187764 -0.000416528 9 1 0.000541796 0.000535356 0.000892077 10 1 0.000398875 0.001712430 -0.000877313 11 6 -0.000193607 -0.004790664 -0.002728816 12 6 -0.003667928 0.001881294 -0.009136186 13 1 0.015224741 0.006998001 0.017208396 14 1 -0.000691210 0.000766937 -0.000106307 15 1 0.000488142 -0.000029480 0.001030887 16 1 0.017580832 -0.001541508 0.020431112 ------------------------------------------------------------------- Cartesian Forces: Max 0.020431112 RMS 0.006383453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012324858 RMS 0.002659084 Search for a saddle point. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22719 0.00951 0.01291 0.01376 0.01572 Eigenvalues --- 0.01880 0.02184 0.02424 0.02678 0.03101 Eigenvalues --- 0.03727 0.03879 0.04612 0.05864 0.06748 Eigenvalues --- 0.07109 0.07462 0.08012 0.08899 0.09067 Eigenvalues --- 0.09710 0.10169 0.11236 0.14063 0.14842 Eigenvalues --- 0.17051 0.18060 0.26029 0.34886 0.37588 Eigenvalues --- 0.39540 0.40044 0.40171 0.41673 0.41885 Eigenvalues --- 0.42220 0.42672 0.43246 0.48538 0.61553 Eigenvalues --- 0.64450 0.88575 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R13 1 -0.31382 -0.30030 0.26671 -0.26173 -0.25771 R8 R1 A29 A27 R3 1 0.22374 0.20641 -0.18975 -0.18322 -0.17937 RFO step: Lambda0=7.916689727D-06 Lambda=-1.63241387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02735190 RMS(Int)= 0.00080438 Iteration 2 RMS(Cart)= 0.00090873 RMS(Int)= 0.00040491 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00040491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60279 0.00278 0.00000 -0.00168 -0.00226 2.60052 R2 2.08084 0.00035 0.00000 0.00025 0.00025 2.08109 R3 2.63941 0.00153 0.00000 0.00005 -0.00012 2.63929 R4 4.24312 0.01232 0.00000 0.15778 0.15788 4.40100 R5 2.07536 0.00009 0.00000 0.00046 0.00046 2.07583 R6 2.07326 0.00031 0.00000 0.00015 0.00015 2.07341 R7 3.89585 0.00822 0.00000 0.11646 0.11677 4.01262 R8 2.63462 0.00258 0.00000 -0.00496 -0.00533 2.62929 R9 2.07787 0.00041 0.00000 0.00064 0.00064 2.07852 R10 4.32932 0.01187 0.00000 0.14303 0.14283 4.47215 R11 2.08154 0.00048 0.00000 -0.00008 -0.00008 2.08145 R12 2.08571 0.00027 0.00000 -0.00063 -0.00063 2.08508 R13 3.95868 0.00889 0.00000 0.11593 0.11628 4.07496 R14 2.62563 -0.00026 0.00000 -0.00279 -0.00264 2.62300 R15 2.07447 0.00346 0.00000 0.00422 0.00411 2.07859 R16 2.07862 0.00010 0.00000 0.00053 0.00053 2.07916 R17 2.06920 -0.00022 0.00000 0.00053 0.00053 2.06972 R18 2.05906 0.00430 0.00000 0.00364 0.00390 2.06296 A1 2.09633 -0.00041 0.00000 -0.00136 -0.00155 2.09478 A2 2.10918 0.00102 0.00000 0.00136 0.00119 2.11036 A3 2.07020 -0.00073 0.00000 -0.00099 -0.00068 2.06952 A4 1.70467 0.00001 0.00000 -0.00898 -0.00873 1.69595 A5 1.77651 0.00020 0.00000 0.00557 0.00539 1.78190 A6 2.14162 -0.00075 0.00000 -0.00268 -0.00244 2.13917 A7 2.10648 0.00076 0.00000 -0.00010 -0.00051 2.10597 A8 2.00478 -0.00036 0.00000 -0.00098 -0.00094 2.00384 A9 1.98839 0.00094 0.00000 0.01782 0.01771 2.00610 A10 1.58858 -0.00138 0.00000 -0.03234 -0.03216 1.55642 A11 2.09676 0.00077 0.00000 0.00198 0.00157 2.09833 A12 2.07860 -0.00054 0.00000 0.00001 0.00053 2.07913 A13 1.83431 -0.00125 0.00000 -0.02030 -0.02035 1.81396 A14 2.09074 -0.00032 0.00000 -0.00212 -0.00226 2.08848 A15 1.59524 0.00125 0.00000 0.01733 0.01738 1.61262 A16 2.08114 0.00037 0.00000 0.00144 0.00159 2.08273 A17 2.09023 0.00017 0.00000 0.00760 0.00773 2.09796 A18 1.98192 -0.00041 0.00000 0.00013 -0.00021 1.98172 A19 1.56928 -0.00006 0.00000 -0.01059 -0.01051 1.55877 A20 2.23913 -0.00151 0.00000 -0.02785 -0.02785 2.21128 A21 2.06005 -0.00021 0.00000 -0.00102 -0.00209 2.05796 A22 2.08443 0.00027 0.00000 0.00223 0.00267 2.08710 A23 2.04811 -0.00047 0.00000 -0.00574 -0.00524 2.04286 A24 2.12091 0.00033 0.00000 -0.00098 -0.00104 2.11987 A25 2.10185 -0.00025 0.00000 0.00435 0.00333 2.10518 A26 2.05703 -0.00026 0.00000 -0.00729 -0.00735 2.04968 A27 1.54277 -0.00239 0.00000 -0.04603 -0.04616 1.49662 A28 1.15595 -0.00129 0.00000 -0.02547 -0.02590 1.13005 A29 1.71522 -0.00364 0.00000 -0.07681 -0.07674 1.63848 A30 1.45974 -0.00292 0.00000 -0.07374 -0.07392 1.38582 D1 2.87790 -0.00197 0.00000 -0.02514 -0.02514 2.85276 D2 0.01191 -0.00033 0.00000 -0.00825 -0.00823 0.00368 D3 -0.39656 -0.00305 0.00000 -0.03401 -0.03413 -0.43068 D4 3.02064 -0.00142 0.00000 -0.01712 -0.01722 3.00342 D5 -0.08501 0.00038 0.00000 0.00715 0.00711 -0.07790 D6 -3.02866 0.00094 0.00000 0.00815 0.00830 -3.02036 D7 -1.27780 0.00148 0.00000 0.01655 0.01688 -1.26092 D8 2.92567 -0.00067 0.00000 -0.00162 -0.00182 2.92385 D9 -0.01798 -0.00011 0.00000 -0.00062 -0.00063 -0.01861 D10 1.73288 0.00043 0.00000 0.00778 0.00795 1.74083 D11 1.08236 -0.00053 0.00000 0.00601 0.00551 1.08788 D12 -1.86129 0.00003 0.00000 0.00701 0.00671 -1.85458 D13 -0.11043 0.00057 0.00000 0.01541 0.01529 -0.09514 D14 -3.01029 -0.00096 0.00000 -0.03208 -0.03164 -3.04193 D15 -0.89060 -0.00168 0.00000 -0.03447 -0.03370 -0.92430 D16 0.14129 0.00142 0.00000 0.02050 0.02032 0.16162 D17 2.19909 0.00055 0.00000 0.00741 0.00699 2.20609 D18 -3.08557 0.00142 0.00000 0.02558 0.02579 -3.05979 D19 0.61519 0.00130 0.00000 0.00748 0.00750 0.62269 D20 -0.14330 0.00083 0.00000 0.02482 0.02491 -0.11839 D21 -2.72572 0.00071 0.00000 0.00672 0.00662 -2.71909 D22 1.15356 0.00098 0.00000 0.00679 0.00577 1.15933 D23 -3.02319 0.00059 0.00000 0.00866 0.00799 -3.01521 D24 -2.05164 -0.00103 0.00000 -0.01908 -0.01955 -2.07119 D25 0.05202 -0.00235 0.00000 -0.04151 -0.04116 0.01085 D26 -2.85848 0.00154 0.00000 0.02394 0.02398 -2.83450 D27 0.19270 -0.00085 0.00000 -0.02843 -0.02854 0.16416 D28 -0.17268 0.00043 0.00000 0.01172 0.01170 -0.16098 D29 2.87850 -0.00197 0.00000 -0.04065 -0.04082 2.83768 D30 -1.35680 -0.00242 0.00000 -0.03581 -0.03542 -1.39222 D31 -1.88485 -0.00207 0.00000 -0.02625 -0.02667 -1.91152 D32 2.23107 -0.00152 0.00000 -0.02591 -0.02550 2.20557 D33 1.70302 -0.00117 0.00000 -0.01635 -0.01675 1.68627 D34 1.15654 0.00279 0.00000 0.06034 0.05924 1.21578 D35 1.75116 0.00186 0.00000 0.03429 0.03540 1.78656 D36 -2.07222 0.00051 0.00000 0.01015 0.00907 -2.06315 D37 -1.47760 -0.00042 0.00000 -0.01590 -0.01478 -1.49237 Item Value Threshold Converged? Maximum Force 0.012325 0.000450 NO RMS Force 0.002659 0.000300 NO Maximum Displacement 0.103486 0.001800 NO RMS Displacement 0.027469 0.001200 NO Predicted change in Energy=-6.721107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136747 -0.882204 0.217717 2 6 0 -0.193510 -1.511276 -0.562237 3 1 0 -1.673357 -1.446733 0.996268 4 1 0 0.172781 -1.085206 -1.506140 5 1 0 0.030244 -2.575984 -0.420180 6 6 0 -1.310774 0.502220 0.156689 7 6 0 -0.466476 1.280308 -0.629197 8 1 0 -1.989514 0.988537 0.872646 9 1 0 -0.566797 2.376952 -0.606465 10 1 0 -0.088735 0.892108 -1.590474 11 6 0 1.173069 0.950200 0.390098 12 6 0 1.452228 -0.409436 0.399713 13 1 0 0.608975 1.366035 1.237888 14 1 0 1.838530 1.637486 -0.153345 15 1 0 2.231274 -0.837549 -0.240115 16 1 0 0.993271 -1.066039 1.141317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376137 0.000000 3 H 1.101265 2.150128 0.000000 4 H 2.174340 1.098480 3.130651 0.000000 5 H 2.153525 1.097201 2.486723 1.849877 0.000000 6 C 1.396653 2.412321 2.152853 2.736029 3.406823 7 C 2.417227 2.805697 3.396388 2.602563 3.893765 8 H 2.157734 3.396113 2.458817 3.825514 4.296118 9 H 3.409724 3.906355 4.291130 3.652797 4.992267 10 H 2.741545 2.616200 3.830462 1.996314 3.662158 11 C 2.953417 2.972093 3.770261 2.956208 3.794281 12 C 2.638072 2.201784 3.346811 2.392890 2.718123 13 H 3.023719 3.487599 3.630301 3.705204 4.315511 14 H 3.916478 3.769759 4.813250 3.466673 4.592867 15 H 3.399290 2.537173 4.140760 2.429310 2.810536 16 H 2.328907 2.123389 2.697568 2.771750 2.376053 6 7 8 9 10 6 C 0.000000 7 C 1.391358 0.000000 8 H 1.099904 2.158775 0.000000 9 H 2.156508 1.101457 2.477819 0.000000 10 H 2.167480 1.103377 3.112751 1.844337 0.000000 11 C 2.534687 1.958582 3.199414 2.460872 2.349083 12 C 2.919650 2.755960 3.744807 3.585082 2.833624 13 H 2.366560 2.156375 2.651047 2.409571 2.951447 14 H 3.362003 2.380560 4.015932 2.556898 2.516998 15 H 3.807694 3.451747 4.731583 4.277433 3.193372 16 H 2.955934 3.281909 3.631869 4.164461 3.530971 11 12 13 14 15 11 C 0.000000 12 C 1.388031 0.000000 13 H 1.099940 2.136799 0.000000 14 H 1.100242 2.155224 1.876438 0.000000 15 H 2.170947 1.095251 3.110005 2.507504 0.000000 16 H 2.159137 1.091671 2.464141 3.114428 1.869014 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 -1.339381 -0.381814 -0.332496 2 6 0 -1.359334 0.692785 0.526919 3 1 0 -2.063691 -0.439020 -1.160074 4 1 0 -0.855195 0.678882 1.502782 5 1 0 -2.094503 1.497298 0.399897 6 6 0 -0.309507 -1.323738 -0.279797 7 6 0 0.765114 -1.138975 0.584453 8 1 0 -0.258763 -2.105259 -1.052092 9 1 0 1.606439 -1.849416 0.558856 10 1 0 0.608478 -0.676793 1.574046 11 6 0 1.490985 0.460318 -0.282389 12 6 0 0.538582 1.470016 -0.274129 13 1 0 1.557164 -0.177790 -1.175869 14 1 0 2.402895 0.568852 0.323560 15 1 0 0.597190 2.305307 0.431865 16 1 0 -0.218777 1.526384 -1.058332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4741267 4.0040063 2.5892751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5638891460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.004203 -0.000817 0.013606 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.124791799676 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012679640 0.002794755 -0.004009704 2 6 0.003807098 -0.000964721 -0.005392962 3 1 -0.000888456 -0.000589712 -0.000527844 4 1 -0.001885080 -0.001566310 -0.001713307 5 1 0.000878581 -0.000158539 0.000703138 6 6 -0.008753199 -0.003988635 -0.001318411 7 6 -0.001193228 0.001197619 -0.007399542 8 1 -0.000909652 -0.000075497 -0.000292217 9 1 0.000461789 0.000287752 0.000905507 10 1 0.000383961 0.001084163 -0.000451706 11 6 -0.001207591 -0.002272390 -0.001092590 12 6 -0.005508181 -0.001423471 -0.008370144 13 1 0.012267280 0.005340812 0.011673047 14 1 -0.000463654 0.000529707 0.000154294 15 1 0.000922775 0.000103061 0.000908150 16 1 0.014767198 -0.000298595 0.016224291 ------------------------------------------------------------------- Cartesian Forces: Max 0.016224291 RMS 0.005214890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009584285 RMS 0.002121183 Search for a saddle point. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22714 0.00894 0.01296 0.01364 0.01590 Eigenvalues --- 0.01915 0.02166 0.02426 0.02672 0.03069 Eigenvalues --- 0.03714 0.03876 0.04608 0.05828 0.06727 Eigenvalues --- 0.07092 0.07429 0.07977 0.08883 0.09047 Eigenvalues --- 0.09666 0.10093 0.11160 0.14020 0.14778 Eigenvalues --- 0.16891 0.18001 0.25842 0.34707 0.37565 Eigenvalues --- 0.39537 0.40016 0.40155 0.41664 0.41878 Eigenvalues --- 0.42218 0.42653 0.43227 0.48284 0.61295 Eigenvalues --- 0.64226 0.88352 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R13 1 -0.31910 -0.30051 0.26746 -0.24818 -0.24605 R8 R1 A29 A27 R3 1 0.22228 0.20517 -0.19795 -0.19080 -0.18064 RFO step: Lambda0=3.877009664D-05 Lambda=-1.18592523D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.02797013 RMS(Int)= 0.00077130 Iteration 2 RMS(Cart)= 0.00086571 RMS(Int)= 0.00036017 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00036017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60052 0.00497 0.00000 0.00064 0.00015 2.60068 R2 2.08109 0.00036 0.00000 0.00008 0.00008 2.08117 R3 2.63929 0.00066 0.00000 0.00161 0.00146 2.64075 R4 4.40100 0.00958 0.00000 0.16000 0.16009 4.56108 R5 2.07583 0.00024 0.00000 0.00068 0.00068 2.07650 R6 2.07341 0.00042 0.00000 0.00041 0.00041 2.07382 R7 4.01262 0.00574 0.00000 0.11656 0.11679 4.12941 R8 2.62929 0.00342 0.00000 -0.00752 -0.00777 2.62152 R9 2.07852 0.00034 0.00000 0.00084 0.00084 2.07935 R10 4.47215 0.00888 0.00000 0.14400 0.14375 4.61590 R11 2.08145 0.00026 0.00000 -0.00125 -0.00125 2.08020 R12 2.08508 0.00014 0.00000 -0.00168 -0.00168 2.08340 R13 4.07496 0.00601 0.00000 0.11507 0.11543 4.19039 R14 2.62300 0.00125 0.00000 -0.00627 -0.00613 2.61687 R15 2.07859 0.00173 0.00000 0.00273 0.00263 2.08122 R16 2.07916 -0.00003 0.00000 -0.00024 -0.00024 2.07892 R17 2.06972 0.00009 0.00000 0.00115 0.00115 2.07088 R18 2.06296 0.00256 0.00000 0.00325 0.00348 2.06644 A1 2.09478 0.00006 0.00000 -0.00028 -0.00040 2.09438 A2 2.11036 0.00032 0.00000 0.00101 0.00083 2.11119 A3 2.06952 -0.00050 0.00000 -0.00192 -0.00168 2.06784 A4 1.69595 0.00016 0.00000 -0.00681 -0.00656 1.68939 A5 1.78190 0.00032 0.00000 0.00449 0.00434 1.78623 A6 2.13917 -0.00049 0.00000 -0.00454 -0.00441 2.13476 A7 2.10597 0.00042 0.00000 -0.00082 -0.00115 2.10482 A8 2.00384 -0.00027 0.00000 0.00070 0.00072 2.00457 A9 2.00610 0.00118 0.00000 0.01685 0.01677 2.02287 A10 1.55642 -0.00104 0.00000 -0.02943 -0.02926 1.52716 A11 2.09833 0.00037 0.00000 0.00555 0.00522 2.10355 A12 2.07913 -0.00045 0.00000 -0.00318 -0.00272 2.07641 A13 1.81396 -0.00081 0.00000 -0.01826 -0.01824 1.79572 A14 2.08848 0.00000 0.00000 -0.00191 -0.00208 2.08640 A15 1.61262 0.00117 0.00000 0.02056 0.02059 1.63320 A16 2.08273 0.00036 0.00000 0.00641 0.00650 2.08922 A17 2.09796 -0.00001 0.00000 0.00694 0.00696 2.10491 A18 1.98172 -0.00014 0.00000 0.00365 0.00304 1.98475 A19 1.55877 -0.00014 0.00000 -0.01318 -0.01321 1.54556 A20 2.21128 -0.00117 0.00000 -0.04051 -0.04044 2.17083 A21 2.05796 0.00006 0.00000 0.00480 0.00391 2.06187 A22 2.08710 0.00004 0.00000 0.00542 0.00582 2.09292 A23 2.04286 -0.00048 0.00000 -0.00711 -0.00672 2.03614 A24 2.11987 0.00014 0.00000 -0.00178 -0.00204 2.11782 A25 2.10518 -0.00046 0.00000 0.00224 0.00121 2.10640 A26 2.04968 0.00001 0.00000 -0.00763 -0.00787 2.04181 A27 1.49662 -0.00226 0.00000 -0.03726 -0.03721 1.45940 A28 1.13005 -0.00170 0.00000 -0.01104 -0.01139 1.11865 A29 1.63848 -0.00339 0.00000 -0.07443 -0.07439 1.56409 A30 1.38582 -0.00348 0.00000 -0.07281 -0.07295 1.31288 D1 2.85276 -0.00153 0.00000 -0.02495 -0.02493 2.82783 D2 0.00368 -0.00006 0.00000 -0.00560 -0.00559 -0.00191 D3 -0.43068 -0.00253 0.00000 -0.03497 -0.03507 -0.46575 D4 3.00342 -0.00106 0.00000 -0.01563 -0.01573 2.98769 D5 -0.07790 0.00036 0.00000 0.01149 0.01140 -0.06650 D6 -3.02036 0.00084 0.00000 0.00911 0.00922 -3.01115 D7 -1.26092 0.00158 0.00000 0.02141 0.02171 -1.23921 D8 2.92385 -0.00058 0.00000 0.00174 0.00151 2.92536 D9 -0.01861 -0.00010 0.00000 -0.00065 -0.00067 -0.01929 D10 1.74083 0.00064 0.00000 0.01166 0.01182 1.75265 D11 1.08788 -0.00078 0.00000 0.00780 0.00729 1.09516 D12 -1.85458 -0.00030 0.00000 0.00541 0.00510 -1.84948 D13 -0.09514 0.00044 0.00000 0.01772 0.01760 -0.07754 D14 -3.04193 -0.00106 0.00000 -0.03097 -0.03067 -3.07260 D15 -0.92430 -0.00145 0.00000 -0.03398 -0.03340 -0.95771 D16 0.16162 0.00090 0.00000 0.01607 0.01596 0.17758 D17 2.20609 0.00032 0.00000 0.00543 0.00511 2.21119 D18 -3.05979 0.00122 0.00000 0.02933 0.02955 -3.03023 D19 0.62269 0.00084 0.00000 -0.00684 -0.00688 0.61582 D20 -0.11839 0.00069 0.00000 0.03159 0.03169 -0.08670 D21 -2.71909 0.00031 0.00000 -0.00458 -0.00475 -2.72384 D22 1.15933 0.00059 0.00000 -0.00576 -0.00667 1.15266 D23 -3.01521 0.00032 0.00000 -0.00623 -0.00686 -3.02207 D24 -2.07119 -0.00095 0.00000 -0.02358 -0.02422 -2.09541 D25 0.01085 -0.00173 0.00000 -0.04634 -0.04588 -0.03503 D26 -2.83450 0.00155 0.00000 0.01780 0.01785 -2.81665 D27 0.16416 -0.00106 0.00000 -0.04306 -0.04310 0.12105 D28 -0.16098 0.00057 0.00000 0.02305 0.02307 -0.13791 D29 2.83768 -0.00204 0.00000 -0.03781 -0.03789 2.79979 D30 -1.39222 -0.00172 0.00000 -0.02222 -0.02207 -1.41428 D31 -1.91152 -0.00195 0.00000 -0.01648 -0.01668 -1.92820 D32 2.20557 -0.00090 0.00000 -0.03060 -0.03037 2.17520 D33 1.68627 -0.00113 0.00000 -0.02486 -0.02499 1.66128 D34 1.21578 0.00240 0.00000 0.06363 0.06265 1.27843 D35 1.78656 0.00243 0.00000 0.04217 0.04310 1.82966 D36 -2.06315 -0.00010 0.00000 0.00558 0.00468 -2.05847 D37 -1.49237 -0.00007 0.00000 -0.01588 -0.01486 -1.50724 Item Value Threshold Converged? Maximum Force 0.009584 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.100812 0.001800 NO RMS Displacement 0.028120 0.001200 NO Predicted change in Energy=-5.096642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146295 -0.880038 0.203082 2 6 0 -0.182711 -1.500951 -0.558463 3 1 0 -1.687170 -1.447582 0.976530 4 1 0 0.173167 -1.083038 -1.510379 5 1 0 0.055802 -2.560663 -0.402104 6 6 0 -1.330642 0.503774 0.140793 7 6 0 -0.491782 1.292207 -0.633250 8 1 0 -2.021804 0.981862 0.851066 9 1 0 -0.581231 2.388551 -0.591041 10 1 0 -0.093049 0.916308 -1.589906 11 6 0 1.185450 0.935433 0.394237 12 6 0 1.449295 -0.423942 0.405090 13 1 0 0.660580 1.369539 1.259685 14 1 0 1.829029 1.614632 -0.184341 15 1 0 2.209318 -0.862339 -0.251481 16 1 0 1.046504 -1.064332 1.194664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376219 0.000000 3 H 1.101305 2.149988 0.000000 4 H 2.172127 1.098838 3.127053 0.000000 5 H 2.153088 1.097418 2.485465 1.850790 0.000000 6 C 1.397426 2.413633 2.152524 2.739668 3.407013 7 C 2.417951 2.811201 3.395112 2.617881 3.898447 8 H 2.157098 3.396085 2.455589 3.828594 4.293759 9 H 3.410807 3.910001 4.289090 3.669636 4.993619 10 H 2.747907 2.629649 3.836117 2.018559 3.677276 11 C 2.961336 2.952197 3.777535 2.954065 3.759382 12 C 2.643089 2.179868 3.348402 2.394145 2.675623 13 H 3.072751 3.500930 3.678080 3.731750 4.309732 14 H 3.902055 3.727456 4.805043 3.431863 4.541459 15 H 3.386307 2.494768 4.127122 2.404047 2.746748 16 H 2.413621 2.185191 2.769014 2.842591 2.402117 6 7 8 9 10 6 C 0.000000 7 C 1.387247 0.000000 8 H 1.100346 2.154176 0.000000 9 H 2.156289 1.100796 2.476630 0.000000 10 H 2.167288 1.102488 3.111710 1.844872 0.000000 11 C 2.565401 1.999031 3.239958 2.490680 2.360455 12 C 2.942543 2.791254 3.771434 3.609077 2.855714 13 H 2.442628 2.217458 2.740884 2.450646 2.982204 14 H 3.365002 2.385717 4.037497 2.563925 2.481462 15 H 3.814637 3.476170 4.745427 4.297760 3.202476 16 H 3.036515 3.355722 3.703983 4.214340 3.602130 11 12 13 14 15 11 C 0.000000 12 C 1.384786 0.000000 13 H 1.101334 2.137517 0.000000 14 H 1.100117 2.155786 1.873647 0.000000 15 H 2.167311 1.095861 3.108615 2.506893 0.000000 16 H 2.158483 1.093511 2.465135 3.113013 1.866620 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 -1.361564 -0.303933 -0.327184 2 6 0 -1.298674 0.772176 0.528393 3 1 0 -2.091553 -0.309869 -1.151777 4 1 0 -0.811713 0.713135 1.511667 5 1 0 -1.970002 1.630293 0.396942 6 6 0 -0.397142 -1.314281 -0.283741 7 6 0 0.690253 -1.214061 0.571819 8 1 0 -0.406231 -2.093488 -1.060604 9 1 0 1.495219 -1.963187 0.520916 10 1 0 0.582440 -0.745691 1.564031 11 6 0 1.515658 0.395240 -0.279641 12 6 0 0.616343 1.448147 -0.263817 13 1 0 1.585057 -0.214809 -1.193951 14 1 0 2.409020 0.427061 0.361570 15 1 0 0.702564 2.260495 0.466640 16 1 0 -0.084052 1.596336 -1.090407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4137113 4.0127424 2.5691375 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3072176079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 -0.004987 -0.000398 0.029711 Ang= -3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.119632004128 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009989808 0.001997049 -0.002986356 2 6 0.003070379 -0.000943564 -0.004138418 3 1 -0.000739203 -0.000529647 -0.000433531 4 1 -0.001281100 -0.001211446 -0.001283988 5 1 0.000515985 -0.000250320 0.000392119 6 6 -0.006764264 -0.002568887 -0.000247085 7 6 -0.001812409 0.001590020 -0.006620131 8 1 -0.000800831 -0.000212117 -0.000071259 9 1 0.000287296 0.000105779 0.000958805 10 1 0.000617470 0.000625076 -0.000235001 11 6 0.000265852 -0.000765083 0.001442171 12 6 -0.004689601 -0.002343902 -0.006370137 13 1 0.009212167 0.003792874 0.006996764 14 1 -0.000519863 0.000278670 -0.000008252 15 1 0.001157883 0.000152301 0.000656433 16 1 0.011470047 0.000283199 0.011947867 ------------------------------------------------------------------- Cartesian Forces: Max 0.011947867 RMS 0.003943692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007447272 RMS 0.001623107 Search for a saddle point. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22648 0.00823 0.01289 0.01348 0.01581 Eigenvalues --- 0.01918 0.02153 0.02414 0.02662 0.03040 Eigenvalues --- 0.03702 0.03874 0.04608 0.05799 0.06701 Eigenvalues --- 0.07074 0.07398 0.07956 0.08881 0.09020 Eigenvalues --- 0.09653 0.10007 0.11081 0.13971 0.14717 Eigenvalues --- 0.16718 0.17928 0.25636 0.34522 0.37541 Eigenvalues --- 0.39533 0.39975 0.40140 0.41656 0.41870 Eigenvalues --- 0.42216 0.42635 0.43204 0.48006 0.61026 Eigenvalues --- 0.63999 0.88084 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R13 1 -0.31527 -0.29743 0.26849 -0.24959 -0.24900 R8 R1 A29 A27 R3 1 0.22105 0.20396 -0.19658 -0.19245 -0.18194 RFO step: Lambda0=5.896300583D-06 Lambda=-8.39056793D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.02984578 RMS(Int)= 0.00081889 Iteration 2 RMS(Cart)= 0.00087016 RMS(Int)= 0.00034944 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00034944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60068 0.00430 0.00000 0.00476 0.00437 2.60505 R2 2.08117 0.00033 0.00000 -0.00012 -0.00012 2.08105 R3 2.64075 0.00100 0.00000 0.00038 0.00026 2.64102 R4 4.56108 0.00745 0.00000 0.16516 0.16519 4.72627 R5 2.07650 0.00024 0.00000 0.00111 0.00111 2.07762 R6 2.07382 0.00041 0.00000 0.00072 0.00072 2.07454 R7 4.12941 0.00455 0.00000 0.10870 0.10888 4.23829 R8 2.62152 0.00297 0.00000 -0.00530 -0.00545 2.61607 R9 2.07935 0.00036 0.00000 0.00115 0.00115 2.08050 R10 4.61590 0.00668 0.00000 0.14510 0.14484 4.76073 R11 2.08020 0.00012 0.00000 -0.00199 -0.00199 2.07821 R12 2.08340 0.00021 0.00000 -0.00203 -0.00203 2.08137 R13 4.19039 0.00496 0.00000 0.11033 0.11070 4.30109 R14 2.61687 0.00166 0.00000 -0.00366 -0.00355 2.61332 R15 2.08122 0.00044 0.00000 -0.00199 -0.00212 2.07910 R16 2.07892 -0.00013 0.00000 -0.00078 -0.00078 2.07814 R17 2.07088 0.00035 0.00000 0.00193 0.00193 2.07281 R18 2.06644 0.00185 0.00000 0.00172 0.00197 2.06840 A1 2.09438 -0.00012 0.00000 0.00002 -0.00002 2.09436 A2 2.11119 0.00045 0.00000 -0.00135 -0.00157 2.10962 A3 2.06784 -0.00042 0.00000 -0.00042 -0.00025 2.06760 A4 1.68939 0.00015 0.00000 -0.00530 -0.00501 1.68438 A5 1.78623 0.00025 0.00000 0.00510 0.00486 1.79110 A6 2.13476 -0.00026 0.00000 -0.00608 -0.00619 2.12857 A7 2.10482 0.00021 0.00000 -0.00277 -0.00314 2.10169 A8 2.00457 -0.00024 0.00000 0.00034 0.00032 2.00489 A9 2.02287 0.00081 0.00000 0.02271 0.02260 2.04547 A10 1.52716 -0.00056 0.00000 -0.02796 -0.02776 1.49940 A11 2.10355 0.00047 0.00000 0.00513 0.00481 2.10836 A12 2.07641 -0.00044 0.00000 -0.00379 -0.00335 2.07306 A13 1.79572 -0.00074 0.00000 -0.01742 -0.01741 1.77830 A14 2.08640 -0.00007 0.00000 -0.00073 -0.00088 2.08552 A15 1.63320 0.00102 0.00000 0.02416 0.02415 1.65735 A16 2.08922 0.00015 0.00000 0.00612 0.00621 2.09543 A17 2.10491 0.00010 0.00000 0.00560 0.00552 2.11043 A18 1.98475 0.00005 0.00000 0.00630 0.00562 1.99037 A19 1.54556 0.00005 0.00000 -0.01482 -0.01484 1.53072 A20 2.17083 -0.00116 0.00000 -0.04556 -0.04548 2.12536 A21 2.06187 0.00031 0.00000 0.00952 0.00869 2.07056 A22 2.09292 -0.00002 0.00000 0.00448 0.00479 2.09771 A23 2.03614 -0.00034 0.00000 -0.00559 -0.00532 2.03082 A24 2.11782 0.00019 0.00000 -0.00440 -0.00501 2.11281 A25 2.10640 -0.00083 0.00000 -0.00157 -0.00274 2.10366 A26 2.04181 0.00028 0.00000 -0.00679 -0.00740 2.03441 A27 1.45940 -0.00081 0.00000 -0.02966 -0.02961 1.42979 A28 1.11865 -0.00027 0.00000 -0.00092 -0.00124 1.11742 A29 1.56409 -0.00193 0.00000 -0.07449 -0.07450 1.48959 A30 1.31288 -0.00204 0.00000 -0.07691 -0.07701 1.23587 D1 2.82783 -0.00112 0.00000 -0.03214 -0.03212 2.79571 D2 -0.00191 0.00005 0.00000 0.00090 0.00089 -0.00102 D3 -0.46575 -0.00184 0.00000 -0.04565 -0.04575 -0.51150 D4 2.98769 -0.00067 0.00000 -0.01261 -0.01274 2.97496 D5 -0.06650 0.00041 0.00000 0.01800 0.01789 -0.04860 D6 -3.01115 0.00065 0.00000 0.01457 0.01466 -2.99649 D7 -1.23921 0.00126 0.00000 0.03146 0.03167 -1.20753 D8 2.92536 -0.00027 0.00000 0.00473 0.00449 2.92985 D9 -0.01929 -0.00003 0.00000 0.00130 0.00126 -0.01803 D10 1.75265 0.00057 0.00000 0.01819 0.01827 1.77092 D11 1.09516 -0.00045 0.00000 0.00807 0.00757 1.10273 D12 -1.84948 -0.00021 0.00000 0.00464 0.00433 -1.84515 D13 -0.07754 0.00040 0.00000 0.02152 0.02134 -0.05620 D14 -3.07260 -0.00079 0.00000 -0.03595 -0.03583 -3.10843 D15 -0.95771 -0.00111 0.00000 -0.03674 -0.03643 -0.99414 D16 0.17758 0.00064 0.00000 0.01141 0.01148 0.18906 D17 2.21119 0.00022 0.00000 0.00161 0.00129 2.21248 D18 -3.03023 0.00105 0.00000 0.03101 0.03124 -2.99899 D19 0.61582 0.00037 0.00000 -0.01139 -0.01144 0.60438 D20 -0.08670 0.00077 0.00000 0.03412 0.03423 -0.05248 D21 -2.72384 0.00009 0.00000 -0.00828 -0.00845 -2.73229 D22 1.15266 0.00012 0.00000 -0.01709 -0.01792 1.13475 D23 -3.02207 -0.00019 0.00000 -0.01737 -0.01797 -3.04003 D24 -2.09541 -0.00099 0.00000 -0.03055 -0.03127 -2.12667 D25 -0.03503 -0.00129 0.00000 -0.04922 -0.04877 -0.08380 D26 -2.81665 0.00092 0.00000 0.02106 0.02099 -2.79566 D27 0.12105 -0.00119 0.00000 -0.05471 -0.05470 0.06635 D28 -0.13791 0.00070 0.00000 0.03943 0.03942 -0.09849 D29 2.79979 -0.00142 0.00000 -0.03634 -0.03628 2.76351 D30 -1.41428 -0.00078 0.00000 -0.01300 -0.01295 -1.42723 D31 -1.92820 -0.00105 0.00000 -0.00973 -0.00972 -1.93792 D32 2.17520 -0.00065 0.00000 -0.03328 -0.03318 2.14202 D33 1.66128 -0.00091 0.00000 -0.03001 -0.02995 1.63133 D34 1.27843 0.00156 0.00000 0.06579 0.06482 1.34325 D35 1.82966 0.00175 0.00000 0.04767 0.04839 1.87805 D36 -2.05847 -0.00047 0.00000 -0.00654 -0.00736 -2.06582 D37 -1.50724 -0.00028 0.00000 -0.02467 -0.02379 -1.53103 Item Value Threshold Converged? Maximum Force 0.007447 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.102212 0.001800 NO RMS Displacement 0.030049 0.001200 NO Predicted change in Energy=-3.821556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157475 -0.876795 0.188244 2 6 0 -0.167149 -1.484771 -0.553358 3 1 0 -1.702087 -1.450260 0.954580 4 1 0 0.173703 -1.075722 -1.515252 5 1 0 0.084822 -2.539919 -0.385038 6 6 0 -1.353671 0.505531 0.126037 7 6 0 -0.521636 1.305914 -0.637880 8 1 0 -2.057428 0.973258 0.831767 9 1 0 -0.600202 2.401006 -0.574348 10 1 0 -0.100952 0.940624 -1.587985 11 6 0 1.202454 0.917964 0.398546 12 6 0 1.444682 -0.443499 0.412110 13 1 0 0.714363 1.375371 1.272049 14 1 0 1.823145 1.583967 -0.218326 15 1 0 2.191299 -0.892062 -0.254602 16 1 0 1.100593 -1.061188 1.247637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378533 0.000000 3 H 1.101242 2.151999 0.000000 4 H 2.171061 1.099427 3.123929 0.000000 5 H 2.153587 1.097797 2.484950 1.851798 0.000000 6 C 1.397565 2.414688 2.152440 2.743549 3.406645 7 C 2.418883 2.814379 3.394981 2.631629 3.901558 8 H 2.155628 3.396120 2.452507 3.832070 4.290951 9 H 3.411170 3.909890 4.287660 3.684002 4.991777 10 H 2.752134 2.637684 3.839869 2.036266 3.687245 11 C 2.972315 2.924906 3.788670 2.948853 3.717535 12 C 2.647468 2.148111 3.348134 2.393704 2.622908 13 H 3.122606 3.505652 3.731516 3.750896 4.297879 14 H 3.886482 3.672965 4.796822 3.387716 4.478392 15 H 3.377964 2.450070 4.114871 2.386140 2.677628 16 H 2.501037 2.242805 2.844692 2.914256 2.425709 6 7 8 9 10 6 C 0.000000 7 C 1.384365 0.000000 8 H 1.100952 2.151553 0.000000 9 H 2.156636 1.099743 2.477727 0.000000 10 H 2.167137 1.101413 3.111922 1.846463 0.000000 11 C 2.603486 2.048700 3.289007 2.528933 2.376065 12 C 2.968716 2.833608 3.801064 3.639486 2.881868 13 H 2.519272 2.276038 2.835202 2.487808 3.005584 14 H 3.372502 2.398194 4.066264 2.582036 2.447857 15 H 3.829487 3.512552 4.765637 4.328859 3.223518 16 H 3.120257 3.433652 3.779551 4.266042 3.673106 11 12 13 14 15 11 C 0.000000 12 C 1.382910 0.000000 13 H 1.100210 2.140362 0.000000 14 H 1.099703 2.156688 1.869258 0.000000 15 H 2.163473 1.096883 3.106970 2.503513 0.000000 16 H 2.156009 1.094551 2.467101 3.109336 1.864126 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 -1.397504 -0.049062 -0.320334 2 6 0 -1.107569 0.995627 0.531086 3 1 0 -2.120272 0.092278 -1.139092 4 1 0 -0.661376 0.831728 1.522443 5 1 0 -1.592450 1.971590 0.398623 6 6 0 -0.648600 -1.228621 -0.289148 7 6 0 0.439002 -1.355571 0.557890 8 1 0 -0.816956 -1.984176 -1.072020 9 1 0 1.099307 -2.231482 0.479079 10 1 0 0.441161 -0.879984 1.551330 11 6 0 1.568746 0.135698 -0.276955 12 6 0 0.864223 1.325486 -0.254793 13 1 0 1.569708 -0.459313 -1.202386 14 1 0 2.421263 -0.014891 0.401194 15 1 0 1.080525 2.097310 0.493975 16 1 0 0.269297 1.635603 -1.119624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3649193 4.0083482 2.5469482 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0403304783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995626 -0.005304 -0.000370 0.093272 Ang= -10.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.115792126604 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006433614 0.000930759 -0.002697440 2 6 0.001102540 -0.000848606 -0.002408089 3 1 -0.000585659 -0.000492411 -0.000441769 4 1 -0.000641598 -0.000844648 -0.000722357 5 1 0.000146535 -0.000365163 0.000063193 6 6 -0.004682944 -0.000928259 0.000225389 7 6 -0.001897261 0.001054537 -0.004722934 8 1 -0.000625624 -0.000244303 -0.000046697 9 1 0.000086257 0.000073074 0.000861590 10 1 0.000794307 0.000390645 -0.000103621 11 6 0.001007527 -0.000241100 0.001412948 12 6 -0.003076498 -0.001720103 -0.004589444 13 1 0.006114625 0.002814169 0.004425199 14 1 -0.000572768 0.000132220 -0.000189456 15 1 0.001222005 0.000177567 0.000424063 16 1 0.008042169 0.000111621 0.008509426 ------------------------------------------------------------------- Cartesian Forces: Max 0.008509426 RMS 0.002709358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005439130 RMS 0.001155755 Search for a saddle point. Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22582 0.00904 0.01273 0.01364 0.01531 Eigenvalues --- 0.01877 0.02133 0.02397 0.02655 0.03017 Eigenvalues --- 0.03688 0.03867 0.04610 0.05770 0.06664 Eigenvalues --- 0.07052 0.07359 0.07939 0.08882 0.08986 Eigenvalues --- 0.09644 0.09909 0.10987 0.13915 0.14648 Eigenvalues --- 0.16521 0.17827 0.25420 0.34332 0.37513 Eigenvalues --- 0.39528 0.39928 0.40130 0.41649 0.41861 Eigenvalues --- 0.42213 0.42619 0.43182 0.47723 0.60742 Eigenvalues --- 0.63758 0.87851 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R13 R7 1 -0.30934 -0.29378 0.26917 -0.25515 -0.25458 R8 R1 A27 A29 R3 1 0.22002 0.20342 -0.19266 -0.19254 -0.18284 RFO step: Lambda0=2.314327893D-06 Lambda=-4.94672621D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.02945497 RMS(Int)= 0.00083519 Iteration 2 RMS(Cart)= 0.00081113 RMS(Int)= 0.00034355 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00034355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60505 0.00239 0.00000 0.00426 0.00392 2.60897 R2 2.08105 0.00024 0.00000 0.00016 0.00016 2.08120 R3 2.64102 0.00138 0.00000 -0.00110 -0.00125 2.63976 R4 4.72627 0.00544 0.00000 0.16881 0.16880 4.89508 R5 2.07762 0.00012 0.00000 0.00127 0.00127 2.07888 R6 2.07454 0.00039 0.00000 0.00090 0.00090 2.07544 R7 4.23829 0.00355 0.00000 0.11027 0.11040 4.34869 R8 2.61607 0.00193 0.00000 -0.00209 -0.00221 2.61386 R9 2.08050 0.00027 0.00000 0.00085 0.00085 2.08135 R10 4.76073 0.00469 0.00000 0.15030 0.15008 4.91081 R11 2.07821 0.00012 0.00000 -0.00120 -0.00120 2.07701 R12 2.08137 0.00026 0.00000 -0.00100 -0.00100 2.08037 R13 4.30109 0.00335 0.00000 0.10404 0.10438 4.40547 R14 2.61332 0.00154 0.00000 0.00117 0.00132 2.61464 R15 2.07910 0.00058 0.00000 -0.00300 -0.00315 2.07594 R16 2.07814 -0.00014 0.00000 -0.00039 -0.00039 2.07775 R17 2.07281 0.00050 0.00000 0.00239 0.00239 2.07520 R18 2.06840 0.00201 0.00000 0.00400 0.00430 2.07270 A1 2.09436 -0.00053 0.00000 -0.00342 -0.00340 2.09096 A2 2.10962 0.00090 0.00000 0.00122 0.00099 2.11062 A3 2.06760 -0.00042 0.00000 0.00101 0.00115 2.06875 A4 1.68438 0.00030 0.00000 0.00258 0.00284 1.68722 A5 1.79110 0.00000 0.00000 0.00174 0.00151 1.79261 A6 2.12857 -0.00029 0.00000 -0.00430 -0.00435 2.12422 A7 2.10169 0.00028 0.00000 -0.00420 -0.00458 2.09710 A8 2.00489 -0.00022 0.00000 -0.00141 -0.00152 2.00337 A9 2.04547 0.00007 0.00000 0.01157 0.01132 2.05679 A10 1.49940 0.00010 0.00000 -0.01660 -0.01628 1.48312 A11 2.10836 0.00049 0.00000 0.00128 0.00091 2.10927 A12 2.07306 -0.00041 0.00000 -0.00149 -0.00106 2.07200 A13 1.77830 -0.00040 0.00000 -0.01353 -0.01358 1.76472 A14 2.08552 -0.00009 0.00000 0.00100 0.00091 2.08642 A15 1.65735 0.00077 0.00000 0.02590 0.02584 1.68319 A16 2.09543 -0.00010 0.00000 0.00018 0.00036 2.09579 A17 2.11043 0.00024 0.00000 0.00481 0.00481 2.11524 A18 1.99037 0.00012 0.00000 0.00690 0.00642 1.99679 A19 1.53072 -0.00003 0.00000 -0.01553 -0.01546 1.51526 A20 2.12536 -0.00106 0.00000 -0.04043 -0.04040 2.08496 A21 2.07056 0.00024 0.00000 0.00908 0.00839 2.07894 A22 2.09771 0.00004 0.00000 0.00090 0.00119 2.09890 A23 2.03082 -0.00020 0.00000 -0.00481 -0.00453 2.02629 A24 2.11281 0.00015 0.00000 -0.00693 -0.00780 2.10501 A25 2.10366 -0.00091 0.00000 -0.00543 -0.00659 2.09707 A26 2.03441 0.00041 0.00000 -0.00693 -0.00783 2.02658 A27 1.42979 -0.00018 0.00000 -0.03358 -0.03355 1.39625 A28 1.11742 0.00023 0.00000 -0.00721 -0.00745 1.10997 A29 1.48959 -0.00093 0.00000 -0.07312 -0.07314 1.41644 A30 1.23587 -0.00068 0.00000 -0.07429 -0.07433 1.16153 D1 2.79571 -0.00080 0.00000 -0.03122 -0.03125 2.76446 D2 -0.00102 0.00005 0.00000 0.00351 0.00344 0.00243 D3 -0.51150 -0.00118 0.00000 -0.03959 -0.03975 -0.55125 D4 2.97496 -0.00033 0.00000 -0.00486 -0.00506 2.96990 D5 -0.04860 0.00029 0.00000 0.01871 0.01865 -0.02996 D6 -2.99649 0.00036 0.00000 0.01396 0.01407 -2.98241 D7 -1.20753 0.00089 0.00000 0.03602 0.03615 -1.17138 D8 2.92985 -0.00010 0.00000 0.01005 0.00983 2.93968 D9 -0.01803 -0.00003 0.00000 0.00530 0.00525 -0.01278 D10 1.77092 0.00050 0.00000 0.02736 0.02733 1.79825 D11 1.10273 -0.00030 0.00000 0.00552 0.00505 1.10778 D12 -1.84515 -0.00023 0.00000 0.00076 0.00048 -1.84467 D13 -0.05620 0.00030 0.00000 0.02283 0.02256 -0.03364 D14 -3.10843 -0.00052 0.00000 -0.04037 -0.04029 3.13446 D15 -0.99414 -0.00087 0.00000 -0.03798 -0.03772 -1.03185 D16 0.18906 0.00061 0.00000 0.01405 0.01395 0.20301 D17 2.21248 0.00043 0.00000 0.00551 0.00527 2.21775 D18 -2.99899 0.00070 0.00000 0.02486 0.02507 -2.97392 D19 0.60438 0.00002 0.00000 -0.00668 -0.00667 0.59770 D20 -0.05248 0.00060 0.00000 0.02938 0.02947 -0.02301 D21 -2.73229 -0.00009 0.00000 -0.00217 -0.00228 -2.73457 D22 1.13475 0.00005 0.00000 -0.01986 -0.02066 1.11408 D23 -3.04003 -0.00024 0.00000 -0.01680 -0.01734 -3.05737 D24 -2.12667 -0.00085 0.00000 -0.03706 -0.03769 -2.16436 D25 -0.08380 -0.00101 0.00000 -0.05018 -0.04980 -0.13360 D26 -2.79566 0.00059 0.00000 0.03614 0.03602 -2.75963 D27 0.06635 -0.00083 0.00000 -0.04665 -0.04658 0.01977 D28 -0.09849 0.00072 0.00000 0.04788 0.04778 -0.05072 D29 2.76351 -0.00070 0.00000 -0.03491 -0.03482 2.72869 D30 -1.42723 -0.00031 0.00000 -0.01543 -0.01536 -1.44259 D31 -1.93792 -0.00041 0.00000 -0.01247 -0.01247 -1.95039 D32 2.14202 -0.00048 0.00000 -0.02799 -0.02791 2.11411 D33 1.63133 -0.00059 0.00000 -0.02502 -0.02501 1.60632 D34 1.34325 0.00087 0.00000 0.06176 0.06080 1.40405 D35 1.87805 0.00096 0.00000 0.04700 0.04763 1.92567 D36 -2.06582 -0.00052 0.00000 -0.01746 -0.01823 -2.08405 D37 -1.53103 -0.00043 0.00000 -0.03221 -0.03140 -1.56243 Item Value Threshold Converged? Maximum Force 0.005439 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.110381 0.001800 NO RMS Displacement 0.029574 0.001200 NO Predicted change in Energy=-2.455810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169565 -0.873400 0.172740 2 6 0 -0.153758 -1.469667 -0.547460 3 1 0 -1.721721 -1.456739 0.926237 4 1 0 0.180604 -1.069082 -1.515938 5 1 0 0.102188 -2.523169 -0.371868 6 6 0 -1.376538 0.506853 0.114435 7 6 0 -0.546819 1.317328 -0.639169 8 1 0 -2.093105 0.964558 0.814526 9 1 0 -0.619223 2.410743 -0.554064 10 1 0 -0.108710 0.962657 -1.584802 11 6 0 1.217569 0.903747 0.399965 12 6 0 1.439884 -0.461748 0.419120 13 1 0 0.772775 1.385294 1.281478 14 1 0 1.814712 1.553146 -0.256232 15 1 0 2.179494 -0.917314 -0.252714 16 1 0 1.156674 -1.053787 1.297929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380610 0.000000 3 H 1.101325 2.151849 0.000000 4 H 2.170916 1.100098 3.119829 0.000000 5 H 2.153065 1.098275 2.479716 1.851868 0.000000 6 C 1.396902 2.416593 2.152642 2.750704 3.406487 7 C 2.417912 2.816069 3.395046 2.644394 3.904110 8 H 2.154741 3.397282 2.452159 3.838816 4.288483 9 H 3.408330 3.908232 4.285348 3.697851 4.989701 10 H 2.754173 2.644675 3.841952 2.053390 3.696846 11 C 2.984677 2.900215 3.806348 2.939054 3.685587 12 C 2.653183 2.118932 3.353046 2.387277 2.581578 13 H 3.178629 3.514865 3.798138 3.768310 4.296431 14 H 3.870149 3.618990 4.792076 3.336652 4.422946 15 H 3.376260 2.415789 4.111007 2.369458 2.628339 16 H 2.590363 2.301228 2.930134 2.978388 2.461553 6 7 8 9 10 6 C 0.000000 7 C 1.383193 0.000000 8 H 1.101404 2.151436 0.000000 9 H 2.155276 1.099109 2.477261 0.000000 10 H 2.168536 1.100886 3.113615 1.849322 0.000000 11 C 2.639781 2.088998 3.337083 2.560275 2.387841 12 C 2.993869 2.869159 3.830497 3.665816 2.905645 13 H 2.598690 2.331273 2.933995 2.521590 3.028398 14 H 3.378787 2.403972 4.094386 2.597733 2.411084 15 H 3.848170 3.546231 4.789107 4.358852 3.247250 16 H 3.202096 3.503773 3.855965 4.311224 3.738634 11 12 13 14 15 11 C 0.000000 12 C 1.383607 0.000000 13 H 1.098542 2.144822 0.000000 14 H 1.099496 2.157868 1.865036 0.000000 15 H 2.160452 1.098146 3.103966 2.497249 0.000000 16 H 2.154528 1.096824 2.469163 3.105564 1.862600 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 -1.304266 0.516204 -0.311699 2 6 0 -0.591778 1.345542 0.531297 3 1 0 -1.914643 0.950139 -1.119200 4 1 0 -0.265330 1.014281 1.528249 5 1 0 -0.634689 2.435012 0.399306 6 6 0 -1.106961 -0.866580 -0.293946 7 6 0 -0.166862 -1.438255 0.544282 8 1 0 -1.577462 -1.478406 -1.079686 9 1 0 0.091053 -2.501468 0.438938 10 1 0 0.041581 -1.016012 1.539377 11 6 0 1.505637 -0.489360 -0.271966 12 6 0 1.322846 0.881930 -0.249185 13 1 0 1.320531 -1.037832 -1.205620 14 1 0 2.188754 -0.969201 0.443574 15 1 0 1.819010 1.499597 0.511231 16 1 0 0.979501 1.407008 -1.148868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3514337 3.9783333 2.5245435 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7886546709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978499 -0.004018 0.000850 0.206210 Ang= -23.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.113296982505 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -0.004775759 0.000570164 -0.001550544 2 6 0.001542278 -0.000620053 -0.000988179 3 1 -0.000549950 -0.000296148 -0.000353437 4 1 -0.000382250 -0.000495158 -0.000356020 5 1 -0.000039964 -0.000456001 -0.000117681 6 6 -0.002775850 -0.000607457 0.000247838 7 6 -0.000095616 0.000712547 -0.001866395 8 1 -0.000414954 -0.000255577 -0.000138040 9 1 0.000061527 0.000067022 0.000457421 10 1 0.000595287 0.000303387 0.000142848 11 6 -0.000029661 -0.000155200 -0.000560813 12 6 -0.002087279 -0.001218095 -0.002733202 13 1 0.003400527 0.002144188 0.002909436 14 1 -0.000376062 0.000051986 -0.000116574 15 1 0.000957728 0.000135993 0.000218661 16 1 0.004969999 0.000118403 0.004804681 ------------------------------------------------------------------- Cartesian Forces: Max 0.004969999 RMS 0.001650932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003463385 RMS 0.000748452 Search for a saddle point. Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22498 0.00956 0.01226 0.01328 0.01506 Eigenvalues --- 0.01851 0.02109 0.02378 0.02649 0.02993 Eigenvalues --- 0.03671 0.03856 0.04604 0.05734 0.06618 Eigenvalues --- 0.07022 0.07304 0.07916 0.08868 0.08949 Eigenvalues --- 0.09575 0.09813 0.10867 0.13851 0.14551 Eigenvalues --- 0.16280 0.17698 0.25181 0.34124 0.37468 Eigenvalues --- 0.39520 0.39873 0.40121 0.41641 0.41849 Eigenvalues --- 0.42209 0.42603 0.43156 0.47431 0.60423 Eigenvalues --- 0.63486 0.87618 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R13 R7 1 -0.30854 -0.29054 0.26950 -0.25405 -0.25251 R8 R1 A27 A29 R3 1 0.21875 0.20346 -0.19467 -0.19397 -0.18342 RFO step: Lambda0=2.105392646D-06 Lambda=-2.21588328D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.02923129 RMS(Int)= 0.00077085 Iteration 2 RMS(Cart)= 0.00071338 RMS(Int)= 0.00029398 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00029398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60897 0.00189 0.00000 0.00216 0.00186 2.61084 R2 2.08120 0.00019 0.00000 0.00035 0.00035 2.08156 R3 2.63976 0.00091 0.00000 -0.00022 -0.00040 2.63936 R4 4.89508 0.00346 0.00000 0.17267 0.17259 5.06767 R5 2.07888 0.00002 0.00000 0.00111 0.00111 2.08000 R6 2.07544 0.00041 0.00000 0.00106 0.00106 2.07650 R7 4.34869 0.00172 0.00000 0.11037 0.11053 4.45922 R8 2.61386 0.00143 0.00000 -0.00259 -0.00268 2.61118 R9 2.08135 0.00008 0.00000 0.00041 0.00041 2.08176 R10 4.91081 0.00280 0.00000 0.15850 0.15830 5.06912 R11 2.07701 0.00010 0.00000 -0.00029 -0.00029 2.07673 R12 2.08037 0.00002 0.00000 -0.00044 -0.00044 2.07994 R13 4.40547 0.00077 0.00000 0.09736 0.09765 4.50312 R14 2.61464 0.00123 0.00000 0.00061 0.00079 2.61542 R15 2.07594 0.00130 0.00000 0.00145 0.00140 2.07734 R16 2.07775 -0.00010 0.00000 0.00019 0.00019 2.07794 R17 2.07520 0.00045 0.00000 0.00276 0.00276 2.07796 R18 2.07270 0.00150 0.00000 0.00637 0.00660 2.07930 A1 2.09096 -0.00031 0.00000 -0.00442 -0.00442 2.08655 A2 2.11062 0.00059 0.00000 0.00411 0.00387 2.11449 A3 2.06875 -0.00032 0.00000 -0.00014 0.00005 2.06880 A4 1.68722 0.00064 0.00000 0.01729 0.01749 1.70472 A5 1.79261 -0.00029 0.00000 -0.00671 -0.00683 1.78578 A6 2.12422 -0.00036 0.00000 -0.00643 -0.00640 2.11782 A7 2.09710 0.00030 0.00000 -0.00228 -0.00258 2.09452 A8 2.00337 -0.00014 0.00000 -0.00105 -0.00119 2.00219 A9 2.05679 -0.00032 0.00000 -0.00669 -0.00685 2.04994 A10 1.48312 0.00048 0.00000 -0.00243 -0.00206 1.48106 A11 2.10927 0.00028 0.00000 0.00260 0.00227 2.11154 A12 2.07200 -0.00036 0.00000 -0.00194 -0.00163 2.07037 A13 1.76472 0.00014 0.00000 -0.00544 -0.00546 1.75927 A14 2.08642 0.00006 0.00000 0.00078 0.00074 2.08716 A15 1.68319 0.00053 0.00000 0.02733 0.02727 1.71046 A16 2.09579 -0.00002 0.00000 -0.00145 -0.00128 2.09450 A17 2.11524 0.00013 0.00000 0.00562 0.00571 2.12095 A18 1.99679 0.00003 0.00000 0.00441 0.00396 2.00075 A19 1.51526 -0.00028 0.00000 -0.01715 -0.01705 1.49821 A20 2.08496 -0.00076 0.00000 -0.03936 -0.03946 2.04550 A21 2.07894 -0.00002 0.00000 0.00876 0.00824 2.08719 A22 2.09890 0.00006 0.00000 -0.00066 -0.00042 2.09848 A23 2.02629 -0.00008 0.00000 -0.00633 -0.00609 2.02020 A24 2.10501 -0.00002 0.00000 -0.00855 -0.00921 2.09580 A25 2.09707 -0.00059 0.00000 -0.00724 -0.00820 2.08887 A26 2.02658 0.00031 0.00000 -0.00631 -0.00702 2.01956 A27 1.39625 -0.00061 0.00000 -0.03934 -0.03924 1.35700 A28 1.10997 -0.00051 0.00000 -0.01430 -0.01448 1.09548 A29 1.41644 -0.00071 0.00000 -0.06467 -0.06472 1.35172 A30 1.16153 -0.00052 0.00000 -0.06067 -0.06069 1.10085 D1 2.76446 -0.00053 0.00000 -0.02906 -0.02905 2.73541 D2 0.00243 0.00012 0.00000 0.00160 0.00150 0.00392 D3 -0.55125 -0.00086 0.00000 -0.03217 -0.03232 -0.58357 D4 2.96990 -0.00020 0.00000 -0.00152 -0.00177 2.96812 D5 -0.02996 0.00012 0.00000 0.01983 0.01981 -0.01015 D6 -2.98241 0.00024 0.00000 0.01104 0.01120 -2.97122 D7 -1.17138 0.00084 0.00000 0.03955 0.03974 -1.13165 D8 2.93968 -0.00020 0.00000 0.01632 0.01613 2.95581 D9 -0.01278 -0.00008 0.00000 0.00754 0.00751 -0.00526 D10 1.79825 0.00052 0.00000 0.03605 0.03605 1.83431 D11 1.10778 -0.00067 0.00000 -0.00019 -0.00062 1.10717 D12 -1.84467 -0.00055 0.00000 -0.00898 -0.00923 -1.85391 D13 -0.03364 0.00005 0.00000 0.01953 0.01931 -0.01434 D14 3.13446 -0.00040 0.00000 -0.03660 -0.03645 3.09801 D15 -1.03185 -0.00060 0.00000 -0.03280 -0.03243 -1.06428 D16 0.20301 0.00039 0.00000 0.01468 0.01449 0.21750 D17 2.21775 0.00044 0.00000 0.01113 0.01100 2.22875 D18 -2.97392 0.00032 0.00000 0.01731 0.01752 -2.95640 D19 0.59770 -0.00007 0.00000 -0.00697 -0.00688 0.59082 D20 -0.02301 0.00016 0.00000 0.02588 0.02597 0.00296 D21 -2.73457 -0.00023 0.00000 0.00161 0.00157 -2.73300 D22 1.11408 0.00023 0.00000 -0.01881 -0.01958 1.09450 D23 -3.05737 0.00005 0.00000 -0.01408 -0.01448 -3.07186 D24 -2.16436 -0.00045 0.00000 -0.03995 -0.04054 -2.20490 D25 -0.13360 -0.00074 0.00000 -0.05371 -0.05322 -0.18682 D26 -2.75963 0.00065 0.00000 0.04120 0.04110 -2.71854 D27 0.01977 -0.00024 0.00000 -0.03087 -0.03076 -0.01099 D28 -0.05072 0.00050 0.00000 0.04427 0.04415 -0.00656 D29 2.72869 -0.00039 0.00000 -0.02780 -0.02771 2.70098 D30 -1.44259 -0.00032 0.00000 -0.01887 -0.01882 -1.46141 D31 -1.95039 -0.00050 0.00000 -0.01567 -0.01571 -1.96610 D32 2.11411 -0.00020 0.00000 -0.02299 -0.02292 2.09119 D33 1.60632 -0.00039 0.00000 -0.01979 -0.01981 1.58651 D34 1.40405 0.00054 0.00000 0.05435 0.05361 1.45766 D35 1.92567 0.00078 0.00000 0.04281 0.04335 1.96902 D36 -2.08405 -0.00037 0.00000 -0.01503 -0.01566 -2.09971 D37 -1.56243 -0.00013 0.00000 -0.02657 -0.02592 -1.58835 Item Value Threshold Converged? Maximum Force 0.003463 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.119938 0.001800 NO RMS Displacement 0.029242 0.001200 NO Predicted change in Energy=-1.211446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184885 -0.873570 0.155800 2 6 0 -0.146725 -1.463604 -0.539104 3 1 0 -1.753045 -1.466148 0.890222 4 1 0 0.190529 -1.068118 -1.509342 5 1 0 0.104993 -2.518157 -0.360227 6 6 0 -1.396757 0.505999 0.104379 7 6 0 -0.565989 1.326161 -0.634850 8 1 0 -2.127988 0.953760 0.796026 9 1 0 -0.635205 2.417796 -0.528774 10 1 0 -0.109669 0.984728 -1.576464 11 6 0 1.232740 0.895574 0.398860 12 6 0 1.439288 -0.472694 0.425302 13 1 0 0.836243 1.401964 1.290363 14 1 0 1.803999 1.528447 -0.295580 15 1 0 2.172006 -0.932688 -0.253422 16 1 0 1.214927 -1.040029 1.340993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381596 0.000000 3 H 1.101512 2.150173 0.000000 4 H 2.168481 1.100686 3.113489 0.000000 5 H 2.152844 1.098836 2.474399 1.852132 0.000000 6 C 1.396691 2.419914 2.152638 2.757066 3.408318 7 C 2.418053 2.822719 3.395871 2.658877 3.912086 8 H 2.153710 3.398768 2.450593 3.844247 4.286879 9 H 3.406447 3.912031 4.283472 3.714155 4.993990 10 H 2.758641 2.659289 3.846039 2.075766 3.714232 11 C 3.005638 2.889364 3.838500 2.929766 3.674450 12 C 2.668262 2.104144 3.375514 2.378398 2.565408 13 H 3.248115 3.539019 3.884661 3.789010 4.315845 14 H 3.860941 3.580084 4.798572 3.289173 4.389283 15 H 3.382259 2.395830 4.122927 2.349878 2.607232 16 H 2.681695 2.359720 3.032100 3.028959 2.512163 6 7 8 9 10 6 C 0.000000 7 C 1.381775 0.000000 8 H 1.101619 2.150798 0.000000 9 H 2.153093 1.098958 2.475257 0.000000 10 H 2.170486 1.100655 3.115009 1.851357 0.000000 11 C 2.674461 2.118817 3.384615 2.582031 2.389961 12 C 3.017281 2.894985 3.859750 3.683574 2.920687 13 H 2.682461 2.382949 3.038408 2.550752 3.047545 14 H 3.383816 2.402679 4.120970 2.606730 2.366098 15 H 3.864441 3.569944 4.811442 4.379725 3.260822 16 H 3.277241 3.560123 3.930301 4.344603 3.790218 11 12 13 14 15 11 C 0.000000 12 C 1.384023 0.000000 13 H 1.099281 2.150892 0.000000 14 H 1.099597 2.158067 1.862194 0.000000 15 H 2.156440 1.099607 3.101311 2.488853 0.000000 16 H 2.152787 1.100317 2.471699 3.102007 1.862708 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 -1.180887 0.774235 -0.301618 2 6 0 -0.290946 1.431976 0.525541 3 1 0 -1.702716 1.334800 -1.093319 4 1 0 -0.043423 1.042837 1.524947 5 1 0 -0.110443 2.507841 0.393723 6 6 0 -1.278381 -0.619035 -0.295622 7 6 0 -0.478004 -1.384533 0.530642 8 1 0 -1.877486 -1.109513 -1.079248 9 1 0 -0.439711 -2.475275 0.402100 10 1 0 -0.172435 -1.028915 1.526435 11 6 0 1.391002 -0.780705 -0.264087 12 6 0 1.481119 0.600264 -0.246120 13 1 0 1.152536 -1.296869 -1.204899 14 1 0 1.924289 -1.380195 0.487797 15 1 0 2.082240 1.103362 0.525036 16 1 0 1.323730 1.168713 -1.174986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3550175 3.9272736 2.4950971 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5017502465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994592 -0.001949 0.001592 0.103833 Ang= -11.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.112019890361 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 -0.003355763 -0.000000042 -0.000189164 2 6 0.001616508 -0.000128422 -0.000414284 3 1 -0.000455794 -0.000034529 -0.000068861 4 1 0.000013299 -0.000228478 -0.000113828 5 1 0.000031941 -0.000170792 -0.000017014 6 6 -0.001490599 -0.000705656 -0.000127957 7 6 0.001540005 0.000839636 0.000227002 8 1 -0.000240807 -0.000197544 -0.000045076 9 1 0.000038147 -0.000004202 0.000051801 10 1 0.000180929 0.000040821 0.000341849 11 6 -0.001045589 0.000264755 -0.001109879 12 6 -0.000483643 -0.000677029 -0.000112233 13 1 0.001447997 0.000901640 0.000724439 14 1 -0.000179895 -0.000011429 0.000015611 15 1 0.000215718 -0.000112496 0.000113997 16 1 0.002167547 0.000223767 0.000723596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355763 RMS 0.000822063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692741 RMS 0.000447095 Search for a saddle point. Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22422 0.00918 0.01171 0.01302 0.01506 Eigenvalues --- 0.01832 0.02085 0.02361 0.02642 0.02969 Eigenvalues --- 0.03651 0.03840 0.04592 0.05698 0.06567 Eigenvalues --- 0.06981 0.07235 0.07891 0.08835 0.08924 Eigenvalues --- 0.09452 0.09741 0.10731 0.13780 0.14443 Eigenvalues --- 0.16017 0.17540 0.24914 0.33909 0.37424 Eigenvalues --- 0.39510 0.39815 0.40111 0.41633 0.41838 Eigenvalues --- 0.42204 0.42588 0.43130 0.47152 0.60062 Eigenvalues --- 0.63161 0.87403 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R13 R7 1 -0.30865 -0.28746 0.26956 -0.25073 -0.24870 R8 R1 A29 A27 R3 1 0.21742 0.20380 -0.19746 -0.19706 -0.18376 RFO step: Lambda0=1.409049074D-05 Lambda=-4.87089305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01964419 RMS(Int)= 0.00025490 Iteration 2 RMS(Cart)= 0.00023065 RMS(Int)= 0.00008590 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 0.00158 0.00000 0.00089 0.00081 2.61164 R2 2.08156 0.00021 0.00000 0.00034 0.00034 2.08190 R3 2.63936 0.00028 0.00000 0.00059 0.00048 2.63984 R4 5.06767 0.00169 0.00000 0.11040 0.11037 5.17804 R5 2.08000 0.00002 0.00000 0.00047 0.00047 2.08046 R6 2.07650 0.00017 0.00000 0.00074 0.00074 2.07724 R7 4.45922 0.00014 0.00000 0.06409 0.06416 4.52339 R8 2.61118 0.00115 0.00000 -0.00082 -0.00083 2.61035 R9 2.08176 0.00005 0.00000 0.00009 0.00009 2.08185 R10 5.06912 0.00133 0.00000 0.10481 0.10469 5.17380 R11 2.07673 0.00000 0.00000 -0.00001 -0.00001 2.07672 R12 2.07994 -0.00023 0.00000 -0.00033 -0.00033 2.07960 R13 4.50312 -0.00097 0.00000 0.04663 0.04672 4.54984 R14 2.61542 0.00079 0.00000 -0.00072 -0.00061 2.61481 R15 2.07734 0.00068 0.00000 0.00144 0.00148 2.07882 R16 2.07794 -0.00011 0.00000 0.00050 0.00050 2.07844 R17 2.07796 0.00012 0.00000 0.00187 0.00187 2.07983 R18 2.07930 -0.00003 0.00000 0.00203 0.00210 2.08140 A1 2.08655 0.00026 0.00000 -0.00049 -0.00049 2.08606 A2 2.11449 -0.00024 0.00000 0.00208 0.00199 2.11648 A3 2.06880 -0.00007 0.00000 -0.00168 -0.00160 2.06721 A4 1.70472 0.00064 0.00000 0.01995 0.01996 1.72468 A5 1.78578 -0.00036 0.00000 -0.00847 -0.00842 1.77736 A6 2.11782 0.00002 0.00000 0.00040 0.00048 2.11831 A7 2.09452 0.00002 0.00000 -0.00095 -0.00102 2.09351 A8 2.00219 -0.00010 0.00000 -0.00217 -0.00222 1.99997 A9 2.04994 -0.00038 0.00000 -0.01851 -0.01861 2.03133 A10 1.48106 0.00019 0.00000 -0.00002 0.00009 1.48114 A11 2.11154 0.00000 0.00000 0.00225 0.00216 2.11370 A12 2.07037 -0.00021 0.00000 -0.00291 -0.00285 2.06752 A13 1.75927 0.00032 0.00000 0.00299 0.00296 1.76223 A14 2.08716 0.00017 0.00000 0.00133 0.00134 2.08849 A15 1.71046 0.00037 0.00000 0.01787 0.01786 1.72832 A16 2.09450 0.00011 0.00000 0.00084 0.00091 2.09541 A17 2.12095 -0.00015 0.00000 -0.00159 -0.00152 2.11943 A18 2.00075 0.00004 0.00000 0.00253 0.00240 2.00315 A19 1.49821 -0.00029 0.00000 -0.01186 -0.01182 1.48639 A20 2.04550 -0.00043 0.00000 -0.02233 -0.02242 2.02308 A21 2.08719 -0.00022 0.00000 0.00642 0.00632 2.09351 A22 2.09848 0.00008 0.00000 -0.00207 -0.00203 2.09645 A23 2.02020 0.00001 0.00000 -0.00415 -0.00411 2.01609 A24 2.09580 0.00003 0.00000 -0.00512 -0.00522 2.09058 A25 2.08887 -0.00002 0.00000 0.00172 0.00156 2.09043 A26 2.01956 -0.00008 0.00000 -0.00616 -0.00622 2.01334 A27 1.35700 -0.00059 0.00000 -0.02422 -0.02415 1.33286 A28 1.09548 -0.00069 0.00000 -0.00831 -0.00833 1.08716 A29 1.35172 -0.00032 0.00000 -0.03024 -0.03019 1.32153 A30 1.10085 -0.00045 0.00000 -0.02436 -0.02429 1.07656 D1 2.73541 -0.00012 0.00000 -0.01290 -0.01292 2.72249 D2 0.00392 0.00010 0.00000 -0.00463 -0.00465 -0.00073 D3 -0.58357 -0.00045 0.00000 -0.01366 -0.01374 -0.59731 D4 2.96812 -0.00023 0.00000 -0.00539 -0.00547 2.96265 D5 -0.01015 -0.00003 0.00000 0.01249 0.01250 0.00235 D6 -2.97122 0.00020 0.00000 0.00822 0.00829 -2.96293 D7 -1.13165 0.00076 0.00000 0.03034 0.03042 -1.10123 D8 2.95581 -0.00033 0.00000 0.01185 0.01180 2.96761 D9 -0.00526 -0.00009 0.00000 0.00758 0.00758 0.00232 D10 1.83431 0.00047 0.00000 0.02969 0.02971 1.86402 D11 1.10717 -0.00084 0.00000 -0.00613 -0.00626 1.10090 D12 -1.85391 -0.00061 0.00000 -0.01041 -0.01047 -1.86438 D13 -0.01434 -0.00005 0.00000 0.01171 0.01165 -0.00268 D14 3.09801 -0.00021 0.00000 -0.01502 -0.01492 3.08309 D15 -1.06428 -0.00017 0.00000 -0.01253 -0.01237 -1.07665 D16 0.21750 0.00015 0.00000 0.01497 0.01483 0.23233 D17 2.22875 0.00008 0.00000 0.00981 0.00979 2.23854 D18 -2.95640 0.00006 0.00000 0.00526 0.00533 -2.95106 D19 0.59082 0.00003 0.00000 -0.00049 -0.00042 0.59040 D20 0.00296 -0.00021 0.00000 0.00915 0.00917 0.01213 D21 -2.73300 -0.00025 0.00000 0.00340 0.00341 -2.72959 D22 1.09450 0.00018 0.00000 -0.01530 -0.01558 1.07893 D23 -3.07186 0.00016 0.00000 -0.01202 -0.01208 -3.08394 D24 -2.20490 -0.00006 0.00000 -0.02583 -0.02603 -2.23093 D25 -0.18682 -0.00024 0.00000 -0.03300 -0.03280 -0.21961 D26 -2.71854 0.00046 0.00000 0.02113 0.02119 -2.69735 D27 -0.01099 0.00024 0.00000 -0.00528 -0.00526 -0.01625 D28 -0.00656 0.00011 0.00000 0.02067 0.02067 0.01410 D29 2.70098 -0.00010 0.00000 -0.00575 -0.00578 2.69521 D30 -1.46141 -0.00031 0.00000 -0.01269 -0.01279 -1.47421 D31 -1.96610 -0.00053 0.00000 -0.01077 -0.01078 -1.97688 D32 2.09119 0.00000 0.00000 -0.01260 -0.01265 2.07855 D33 1.58651 -0.00022 0.00000 -0.01067 -0.01064 1.57588 D34 1.45766 0.00020 0.00000 0.02511 0.02505 1.48271 D35 1.96902 0.00040 0.00000 0.01873 0.01894 1.98796 D36 -2.09971 0.00001 0.00000 -0.00005 -0.00014 -2.09985 D37 -1.58835 0.00022 0.00000 -0.00643 -0.00625 -1.59459 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.079702 0.001800 NO RMS Displacement 0.019659 0.001200 NO Predicted change in Energy=-2.466840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199148 -0.876287 0.143551 2 6 0 -0.147062 -1.463275 -0.533610 3 1 0 -1.782959 -1.473444 0.862088 4 1 0 0.203448 -1.069431 -1.500091 5 1 0 0.101692 -2.518538 -0.352375 6 6 0 -1.410026 0.503936 0.099171 7 6 0 -0.574446 1.330539 -0.626518 8 1 0 -2.150562 0.944222 0.785771 9 1 0 -0.641816 2.421171 -0.509560 10 1 0 -0.110338 0.995367 -1.566368 11 6 0 1.244277 0.894645 0.396255 12 6 0 1.444300 -0.474079 0.431064 13 1 0 0.878419 1.419137 1.291352 14 1 0 1.798391 1.515252 -0.323122 15 1 0 2.169578 -0.938163 -0.254436 16 1 0 1.250713 -1.031635 1.361010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382023 0.000000 3 H 1.101693 2.150404 0.000000 4 H 2.169363 1.100934 3.112704 0.000000 5 H 2.152932 1.099229 2.473672 1.851356 0.000000 6 C 1.396945 2.421861 2.152011 2.763407 3.409477 7 C 2.419367 2.827841 3.396876 2.669851 3.917615 8 H 2.152182 3.398650 2.446644 3.849848 4.284709 9 H 3.407403 3.915901 4.283882 3.725577 4.997823 10 H 2.759061 2.666994 3.845788 2.089556 3.723743 11 C 3.028264 2.891411 3.871563 2.921823 3.676379 12 C 2.689284 2.107495 3.405835 2.371395 2.568303 13 H 3.301924 3.562359 3.954014 3.800094 4.337099 14 H 3.862962 3.563806 4.812805 3.257251 4.376197 15 H 3.392718 2.391756 4.141944 2.331213 2.604482 16 H 2.740102 2.393674 3.106008 3.046981 2.542994 6 7 8 9 10 6 C 0.000000 7 C 1.381336 0.000000 8 H 1.101665 2.151266 0.000000 9 H 2.153250 1.098952 2.477009 0.000000 10 H 2.169035 1.100480 3.114111 1.852628 0.000000 11 C 2.699303 2.131624 3.417471 2.590005 2.386842 12 C 3.035431 2.906967 3.880777 3.690410 2.926756 13 H 2.737859 2.407674 3.107392 2.560952 3.053488 14 H 3.390432 2.399275 4.141250 2.609609 2.336491 15 H 3.875339 3.579821 4.825869 4.387955 3.264616 16 H 3.321107 3.586271 3.975372 4.359193 3.811921 11 12 13 14 15 11 C 0.000000 12 C 1.383700 0.000000 13 H 1.100065 2.155130 0.000000 14 H 1.099863 2.156760 1.860675 0.000000 15 H 2.153780 1.100596 3.100551 2.482286 0.000000 16 H 2.154379 1.101429 2.479867 3.102078 1.860838 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 -1.188436 0.783823 -0.293518 2 6 0 -0.279276 1.433762 0.519498 3 1 0 -1.722490 1.350984 -1.072519 4 1 0 -0.023105 1.045742 1.517432 5 1 0 -0.093544 2.508831 0.385210 6 6 0 -1.293939 -0.609132 -0.294416 7 6 0 -0.493741 -1.385935 0.520661 8 1 0 -1.905353 -1.088815 -1.075277 9 1 0 -0.459838 -2.475549 0.381785 10 1 0 -0.179254 -1.037971 1.516188 11 6 0 1.399105 -0.788967 -0.256888 12 6 0 1.493574 0.591476 -0.248026 13 1 0 1.191057 -1.319169 -1.198027 14 1 0 1.905530 -1.381791 0.518865 15 1 0 2.088164 1.093741 0.530116 16 1 0 1.375116 1.153836 -1.187635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3615134 3.8819223 2.4695993 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2781775288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000239 0.000580 0.003476 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111728802924 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 -0.001071980 -0.000973662 -0.000211061 2 6 0.000211430 -0.000188678 -0.000073513 3 1 -0.000184723 0.000005253 0.000070832 4 1 -0.000045890 0.000095433 0.000122843 5 1 0.000039128 0.000110074 0.000118865 6 6 -0.000279005 0.000433976 -0.000595448 7 6 0.000564963 0.000295369 0.000907210 8 1 -0.000142623 -0.000001582 0.000012723 9 1 0.000039089 -0.000152491 -0.000031002 10 1 0.000240735 0.000002636 0.000308848 11 6 -0.000635908 -0.000472136 -0.000455921 12 6 0.001032810 0.000702917 0.001024426 13 1 0.000388138 0.000015719 -0.000453273 14 1 -0.000138547 -0.000008259 0.000100544 15 1 -0.000417515 -0.000225453 0.000043274 16 1 0.000399896 0.000360885 -0.000889348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071980 RMS 0.000445105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890644 RMS 0.000249574 Search for a saddle point. Step number 16 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22344 0.00816 0.01132 0.01304 0.01510 Eigenvalues --- 0.01819 0.02073 0.02350 0.02637 0.02949 Eigenvalues --- 0.03638 0.03828 0.04580 0.05672 0.06536 Eigenvalues --- 0.06945 0.07185 0.07873 0.08813 0.08919 Eigenvalues --- 0.09359 0.09715 0.10628 0.13715 0.14377 Eigenvalues --- 0.15860 0.17427 0.24744 0.33789 0.37401 Eigenvalues --- 0.39503 0.39782 0.40106 0.41628 0.41831 Eigenvalues --- 0.42201 0.42578 0.43116 0.46976 0.59801 Eigenvalues --- 0.62908 0.87287 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R13 R7 1 -0.30636 -0.28456 0.26952 -0.25181 -0.25089 R8 R1 A29 A27 R3 1 0.21662 0.20399 -0.19753 -0.19638 -0.18399 RFO step: Lambda0=5.873289258D-09 Lambda=-9.51705125D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00945928 RMS(Int)= 0.00005499 Iteration 2 RMS(Cart)= 0.00005577 RMS(Int)= 0.00001782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61164 0.00007 0.00000 0.00063 0.00063 2.61227 R2 2.08190 0.00014 0.00000 0.00017 0.00017 2.08207 R3 2.63984 0.00056 0.00000 0.00271 0.00271 2.64256 R4 5.17804 0.00061 0.00000 0.04147 0.04146 5.21951 R5 2.08046 -0.00009 0.00000 -0.00012 -0.00012 2.08035 R6 2.07724 -0.00008 0.00000 -0.00038 -0.00038 2.07686 R7 4.52339 -0.00001 0.00000 0.01896 0.01898 4.54237 R8 2.61035 0.00001 0.00000 0.00045 0.00046 2.61081 R9 2.08185 0.00010 0.00000 0.00022 0.00022 2.08206 R10 5.17380 0.00045 0.00000 0.04274 0.04272 5.21652 R11 2.07672 -0.00016 0.00000 -0.00005 -0.00005 2.07667 R12 2.07960 -0.00016 0.00000 0.00018 0.00018 2.07978 R13 4.54984 -0.00089 0.00000 0.01095 0.01096 4.56080 R14 2.61481 -0.00045 0.00000 -0.00217 -0.00218 2.61264 R15 2.07882 -0.00005 0.00000 -0.00064 -0.00063 2.07819 R16 2.07844 -0.00014 0.00000 0.00025 0.00025 2.07869 R17 2.07983 -0.00021 0.00000 0.00000 0.00000 2.07982 R18 2.08140 -0.00069 0.00000 -0.00311 -0.00313 2.07827 A1 2.08606 0.00016 0.00000 0.00163 0.00164 2.08769 A2 2.11648 -0.00026 0.00000 -0.00075 -0.00079 2.11569 A3 2.06721 0.00006 0.00000 -0.00136 -0.00133 2.06587 A4 1.72468 0.00042 0.00000 0.01273 0.01273 1.73741 A5 1.77736 -0.00042 0.00000 -0.00847 -0.00846 1.76890 A6 2.11831 -0.00006 0.00000 -0.00790 -0.00793 2.11038 A7 2.09351 -0.00004 0.00000 0.00254 0.00255 2.09606 A8 1.99997 0.00010 0.00000 0.00298 0.00297 2.00294 A9 2.03133 -0.00038 0.00000 -0.00339 -0.00337 2.02796 A10 1.48114 0.00010 0.00000 -0.00082 -0.00082 1.48032 A11 2.11370 -0.00003 0.00000 0.00254 0.00254 2.11623 A12 2.06752 -0.00003 0.00000 -0.00200 -0.00201 2.06550 A13 1.76223 0.00009 0.00000 0.00251 0.00253 1.76476 A14 2.08849 0.00002 0.00000 -0.00042 -0.00041 2.08808 A15 1.72832 0.00021 0.00000 0.00862 0.00860 1.73693 A16 2.09541 0.00003 0.00000 -0.00143 -0.00143 2.09399 A17 2.11943 -0.00002 0.00000 0.00178 0.00180 2.12123 A18 2.00315 0.00001 0.00000 -0.00080 -0.00083 2.00232 A19 1.48639 -0.00015 0.00000 -0.00345 -0.00343 1.48297 A20 2.02308 -0.00046 0.00000 -0.01113 -0.01119 2.01189 A21 2.09351 -0.00018 0.00000 -0.00085 -0.00086 2.09264 A22 2.09645 0.00011 0.00000 -0.00015 -0.00014 2.09631 A23 2.01609 -0.00002 0.00000 -0.00103 -0.00103 2.01505 A24 2.09058 0.00018 0.00000 0.00254 0.00255 2.09313 A25 2.09043 0.00011 0.00000 -0.00291 -0.00295 2.08748 A26 2.01334 -0.00018 0.00000 0.00368 0.00369 2.01703 A27 1.33286 -0.00010 0.00000 -0.01017 -0.01019 1.32266 A28 1.08716 -0.00013 0.00000 -0.00580 -0.00582 1.08134 A29 1.32153 0.00020 0.00000 -0.00511 -0.00514 1.31639 A30 1.07656 0.00021 0.00000 -0.00331 -0.00331 1.07324 D1 2.72249 -0.00001 0.00000 -0.01232 -0.01230 2.71019 D2 -0.00073 -0.00004 0.00000 -0.00638 -0.00638 -0.00711 D3 -0.59731 -0.00023 0.00000 -0.01561 -0.01560 -0.61292 D4 2.96265 -0.00026 0.00000 -0.00968 -0.00968 2.95297 D5 0.00235 -0.00014 0.00000 0.00431 0.00431 0.00666 D6 -2.96293 0.00010 0.00000 0.00361 0.00362 -2.95931 D7 -1.10123 0.00039 0.00000 0.01473 0.01475 -1.08649 D8 2.96761 -0.00034 0.00000 0.00134 0.00134 2.96895 D9 0.00232 -0.00011 0.00000 0.00064 0.00065 0.00298 D10 1.86402 0.00018 0.00000 0.01177 0.01178 1.87580 D11 1.10090 -0.00060 0.00000 -0.00808 -0.00808 1.09282 D12 -1.86438 -0.00037 0.00000 -0.00878 -0.00878 -1.87315 D13 -0.00268 -0.00008 0.00000 0.00235 0.00235 -0.00033 D14 3.08309 0.00001 0.00000 -0.00526 -0.00525 3.07784 D15 -1.07665 0.00008 0.00000 -0.00500 -0.00501 -1.08167 D16 0.23233 -0.00016 0.00000 -0.00418 -0.00415 0.22817 D17 2.23854 -0.00004 0.00000 -0.00170 -0.00167 2.23687 D18 -2.95106 0.00006 0.00000 0.00004 0.00006 -2.95100 D19 0.59040 -0.00001 0.00000 0.00156 0.00159 0.59199 D20 0.01213 -0.00018 0.00000 0.00060 0.00061 0.01274 D21 -2.72959 -0.00025 0.00000 0.00212 0.00214 -2.72745 D22 1.07893 0.00009 0.00000 -0.00065 -0.00069 1.07824 D23 -3.08394 0.00014 0.00000 0.00078 0.00079 -3.08315 D24 -2.23093 0.00006 0.00000 -0.00916 -0.00919 -2.24012 D25 -0.21961 -0.00007 0.00000 -0.01328 -0.01323 -0.23285 D26 -2.69735 0.00009 0.00000 -0.00311 -0.00312 -2.70047 D27 -0.01625 0.00032 0.00000 0.00592 0.00593 -0.01032 D28 0.01410 -0.00014 0.00000 -0.00873 -0.00872 0.00538 D29 2.69521 0.00009 0.00000 0.00030 0.00033 2.69553 D30 -1.47421 -0.00027 0.00000 -0.00768 -0.00765 -1.48186 D31 -1.97688 -0.00023 0.00000 -0.00623 -0.00620 -1.98308 D32 2.07855 -0.00009 0.00000 -0.00252 -0.00251 2.07604 D33 1.57588 -0.00005 0.00000 -0.00107 -0.00106 1.57482 D34 1.48271 0.00006 0.00000 0.00702 0.00699 1.48970 D35 1.98796 -0.00004 0.00000 0.00349 0.00348 1.99145 D36 -2.09985 0.00037 0.00000 0.01548 0.01546 -2.08439 D37 -1.59459 0.00027 0.00000 0.01195 0.01196 -1.58264 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.032713 0.001800 NO RMS Displacement 0.009466 0.001200 NO Predicted change in Energy=-4.794923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206845 -0.880588 0.137879 2 6 0 -0.147214 -1.466640 -0.528926 3 1 0 -1.799250 -1.477396 0.849783 4 1 0 0.199988 -1.072296 -1.496326 5 1 0 0.105629 -2.520040 -0.343782 6 6 0 -1.414599 0.501625 0.095525 7 6 0 -0.573280 1.331274 -0.620456 8 1 0 -2.160574 0.939626 0.777872 9 1 0 -0.642536 2.421202 -0.498387 10 1 0 -0.102303 1.002206 -1.559157 11 6 0 1.248763 0.896281 0.394186 12 6 0 1.449286 -0.471115 0.432362 13 1 0 0.895730 1.423850 1.292209 14 1 0 1.796547 1.514258 -0.332465 15 1 0 2.162020 -0.941167 -0.262169 16 1 0 1.263099 -1.021660 1.366032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382355 0.000000 3 H 1.101785 2.151784 0.000000 4 H 2.164846 1.100872 3.108904 0.000000 5 H 2.154620 1.099026 2.477956 1.852896 0.000000 6 C 1.398381 2.422865 2.152530 2.760092 3.410945 7 C 2.422563 2.831649 3.399005 2.672497 3.920470 8 H 2.152293 3.398743 2.444938 3.846044 4.285215 9 H 3.409560 3.919387 4.284229 3.729645 4.999953 10 H 2.764934 2.675556 3.851110 2.097352 3.731835 11 C 3.041869 2.895563 3.890025 2.923912 3.677309 12 C 2.703595 2.112808 3.426343 2.375290 2.570196 13 H 3.326220 3.572002 3.984456 3.806669 4.342234 14 H 3.869997 3.564065 4.824672 3.254817 4.374344 15 H 3.393076 2.383243 4.149173 2.321618 2.593886 16 H 2.762044 2.403717 3.138820 3.053827 2.551145 6 7 8 9 10 6 C 0.000000 7 C 1.381580 0.000000 8 H 1.101780 2.151327 0.000000 9 H 2.152577 1.098927 2.475549 0.000000 10 H 2.170409 1.100574 3.114818 1.852196 0.000000 11 C 2.708957 2.130389 3.431132 2.588259 2.377425 12 C 3.043275 2.906511 3.891100 3.688836 2.923056 13 H 2.760466 2.413472 3.136879 2.562656 3.050269 14 H 3.394121 2.394264 4.149922 2.607528 2.317887 15 H 3.873216 3.574105 4.827410 4.384844 3.253619 16 H 3.332364 3.585348 3.989249 4.354400 3.810130 11 12 13 14 15 11 C 0.000000 12 C 1.382548 0.000000 13 H 1.099730 2.153289 0.000000 14 H 1.099993 2.155750 1.859895 0.000000 15 H 2.154311 1.100596 3.100465 2.483470 0.000000 16 H 2.150159 1.099775 2.474051 3.098441 1.861606 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 -1.223557 0.744626 -0.289023 2 6 0 -0.328689 1.426398 0.514283 3 1 0 -1.786329 1.290994 -1.062779 4 1 0 -0.062430 1.047132 1.512873 5 1 0 -0.175765 2.505922 0.376075 6 6 0 -1.276955 -0.652734 -0.290871 7 6 0 -0.442947 -1.402944 0.515591 8 1 0 -1.877497 -1.152238 -1.067894 9 1 0 -0.372447 -2.490159 0.371945 10 1 0 -0.133100 -1.049028 1.510579 11 6 0 1.430292 -0.741584 -0.253913 12 6 0 1.477721 0.640142 -0.249027 13 1 0 1.254127 -1.280726 -1.196090 14 1 0 1.949642 -1.314325 0.528537 15 1 0 2.040345 1.167476 0.536266 16 1 0 1.348262 1.191530 -1.191745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3651307 3.8635743 2.4571788 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1929809625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.000250 -0.000205 -0.017270 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111683890429 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 0.000239190 0.000062089 0.000098714 2 6 -0.001525925 0.000317117 -0.000229746 3 1 0.000016358 0.000049011 0.000084863 4 1 0.000651596 0.000053448 0.000185117 5 1 -0.000069757 0.000143103 0.000099415 6 6 0.000415133 -0.000303464 -0.000939882 7 6 -0.000330593 -0.000280894 0.000998146 8 1 -0.000074008 0.000011168 -0.000034079 9 1 0.000071332 -0.000081597 -0.000005009 10 1 -0.000067750 -0.000206964 0.000255789 11 6 0.000105172 0.000015271 -0.000290732 12 6 0.000843422 0.000702881 0.000093694 13 1 -0.000100788 0.000185016 -0.000420466 14 1 -0.000097203 0.000051126 0.000083567 15 1 -0.000087463 -0.000093882 0.000352617 16 1 0.000011282 -0.000623429 -0.000332008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525925 RMS 0.000400862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940402 RMS 0.000242087 Search for a saddle point. Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22368 0.00081 0.01116 0.01492 0.01739 Eigenvalues --- 0.01839 0.02168 0.02553 0.02720 0.02993 Eigenvalues --- 0.03666 0.03829 0.04575 0.05668 0.06517 Eigenvalues --- 0.06921 0.07168 0.07871 0.08806 0.08950 Eigenvalues --- 0.09290 0.09703 0.10550 0.13658 0.14354 Eigenvalues --- 0.15800 0.17375 0.24646 0.33747 0.37408 Eigenvalues --- 0.39504 0.39773 0.40104 0.41626 0.41829 Eigenvalues --- 0.42200 0.42574 0.43111 0.46931 0.59736 Eigenvalues --- 0.62791 0.87279 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R13 1 -0.30278 -0.28081 0.26902 -0.26287 -0.25893 R8 R1 A29 A27 R3 1 0.21673 0.20436 -0.19427 -0.19076 -0.18351 RFO step: Lambda0=2.943282297D-06 Lambda=-3.29814983D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.03698760 RMS(Int)= 0.00126625 Iteration 2 RMS(Cart)= 0.00109734 RMS(Int)= 0.00048182 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00048182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61227 -0.00071 0.00000 -0.00385 -0.00407 2.60820 R2 2.08207 0.00002 0.00000 0.00089 0.00089 2.08296 R3 2.64256 -0.00058 0.00000 -0.01705 -0.01785 2.62471 R4 5.21951 0.00028 0.00000 0.16761 0.16766 5.38716 R5 2.08035 0.00006 0.00000 0.00024 0.00024 2.08059 R6 2.07686 -0.00014 0.00000 0.00089 0.00089 2.07775 R7 4.54237 0.00011 0.00000 0.09305 0.09310 4.63547 R8 2.61081 -0.00094 0.00000 0.00480 0.00487 2.61568 R9 2.08206 0.00003 0.00000 -0.00035 -0.00035 2.08171 R10 5.21652 0.00029 0.00000 0.17602 0.17534 5.39187 R11 2.07667 -0.00009 0.00000 0.00113 0.00113 2.07780 R12 2.07978 -0.00019 0.00000 0.00147 0.00147 2.08126 R13 4.56080 -0.00051 0.00000 0.01827 0.01866 4.57946 R14 2.61264 -0.00001 0.00000 0.01577 0.01657 2.62921 R15 2.07819 0.00007 0.00000 -0.00282 -0.00245 2.07574 R16 2.07869 -0.00007 0.00000 0.00310 0.00310 2.08178 R17 2.07982 -0.00024 0.00000 0.00078 0.00078 2.08061 R18 2.07827 0.00012 0.00000 0.00472 0.00519 2.08346 A1 2.08769 0.00007 0.00000 -0.00234 -0.00240 2.08529 A2 2.11569 -0.00016 0.00000 -0.00070 -0.00083 2.11485 A3 2.06587 0.00010 0.00000 0.00578 0.00581 2.07169 A4 1.73741 0.00004 0.00000 0.03562 0.03541 1.77282 A5 1.76890 0.00003 0.00000 -0.00361 -0.00338 1.76552 A6 2.11038 0.00041 0.00000 0.04056 0.04125 2.15163 A7 2.09606 -0.00023 0.00000 -0.01536 -0.01576 2.08030 A8 2.00294 -0.00006 0.00000 -0.01150 -0.01245 1.99049 A9 2.02796 -0.00047 0.00000 -0.07225 -0.07276 1.95520 A10 1.48032 -0.00018 0.00000 -0.01018 -0.00989 1.47043 A11 2.11623 0.00003 0.00000 -0.01368 -0.01387 2.10237 A12 2.06550 0.00002 0.00000 0.00781 0.00778 2.07328 A13 1.76476 0.00021 0.00000 0.02152 0.02062 1.78538 A14 2.08808 -0.00006 0.00000 0.00570 0.00590 2.09398 A15 1.73693 0.00004 0.00000 0.02483 0.02476 1.76169 A16 2.09399 0.00009 0.00000 -0.00191 -0.00230 2.09169 A17 2.12123 -0.00026 0.00000 -0.02277 -0.02335 2.09788 A18 2.00232 0.00013 0.00000 0.00671 0.00632 2.00864 A19 1.48297 -0.00024 0.00000 -0.02701 -0.02709 1.45587 A20 2.01189 -0.00018 0.00000 0.00098 0.00120 2.01309 A21 2.09264 0.00002 0.00000 0.02745 0.02714 2.11978 A22 2.09631 0.00020 0.00000 -0.02023 -0.02070 2.07561 A23 2.01505 -0.00019 0.00000 -0.02512 -0.02537 1.98968 A24 2.09313 0.00019 0.00000 -0.01156 -0.01189 2.08124 A25 2.08748 0.00033 0.00000 0.04185 0.04197 2.12945 A26 2.01703 -0.00039 0.00000 -0.03803 -0.03798 1.97906 A27 1.32266 0.00012 0.00000 -0.04900 -0.04805 1.27462 A28 1.08134 0.00024 0.00000 -0.02350 -0.02296 1.05838 A29 1.31639 0.00025 0.00000 -0.03490 -0.03408 1.28231 A30 1.07324 0.00030 0.00000 -0.01721 -0.01658 1.05667 D1 2.71019 0.00029 0.00000 0.01124 0.01103 2.72122 D2 -0.00711 -0.00003 0.00000 -0.02342 -0.02360 -0.03071 D3 -0.61292 0.00037 0.00000 0.02950 0.02912 -0.58380 D4 2.95297 0.00004 0.00000 -0.00515 -0.00552 2.94746 D5 0.00666 -0.00013 0.00000 0.00364 0.00354 0.01020 D6 -2.95931 -0.00010 0.00000 0.00409 0.00413 -2.95518 D7 -1.08649 0.00009 0.00000 0.05018 0.05045 -1.03604 D8 2.96895 -0.00005 0.00000 0.02088 0.02066 2.98961 D9 0.00298 -0.00002 0.00000 0.02132 0.02125 0.02423 D10 1.87580 0.00017 0.00000 0.06742 0.06757 1.94337 D11 1.09282 -0.00015 0.00000 -0.02174 -0.02212 1.07070 D12 -1.87315 -0.00013 0.00000 -0.02129 -0.02153 -1.89469 D13 -0.00033 0.00007 0.00000 0.02480 0.02479 0.02445 D14 3.07784 0.00009 0.00000 -0.00644 -0.00620 3.07165 D15 -1.08167 0.00022 0.00000 0.01068 0.01138 -1.07029 D16 0.22817 0.00025 0.00000 0.06907 0.06740 0.29557 D17 2.23687 0.00004 0.00000 0.04166 0.04215 2.27902 D18 -2.95100 -0.00008 0.00000 -0.01224 -0.01212 -2.96312 D19 0.59199 -0.00001 0.00000 0.03877 0.03864 0.63063 D20 0.01274 -0.00010 0.00000 -0.01252 -0.01256 0.00018 D21 -2.72745 -0.00003 0.00000 0.03849 0.03820 -2.68926 D22 1.07824 -0.00014 0.00000 -0.05024 -0.05088 1.02736 D23 -3.08315 -0.00003 0.00000 -0.02679 -0.02651 -3.10966 D24 -2.24012 0.00014 0.00000 -0.05244 -0.05241 -2.29253 D25 -0.23285 0.00015 0.00000 -0.05782 -0.05811 -0.29095 D26 -2.70047 0.00003 0.00000 0.06750 0.06814 -2.63233 D27 -0.01032 0.00026 0.00000 0.03865 0.03874 0.02842 D28 0.00538 0.00005 0.00000 0.01471 0.01480 0.02019 D29 2.69553 0.00029 0.00000 -0.01415 -0.01459 2.68094 D30 -1.48186 0.00013 0.00000 -0.02958 -0.03100 -1.51286 D31 -1.98308 0.00039 0.00000 -0.02917 -0.02939 -2.01247 D32 2.07604 0.00002 0.00000 0.02046 0.01960 2.09564 D33 1.57482 0.00028 0.00000 0.02087 0.02122 1.59603 D34 1.48970 -0.00027 0.00000 0.01038 0.01144 1.50114 D35 1.99145 -0.00053 0.00000 0.00201 0.00305 1.99449 D36 -2.08439 0.00009 0.00000 -0.01176 -0.01133 -2.09572 D37 -1.58264 -0.00017 0.00000 -0.02013 -0.01973 -1.60237 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.129673 0.001800 NO RMS Displacement 0.037143 0.001200 NO Predicted change in Energy=-1.765520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235922 -0.880535 0.121967 2 6 0 -0.163663 -1.454190 -0.530822 3 1 0 -1.852955 -1.496386 0.796476 4 1 0 0.253238 -1.059434 -1.470270 5 1 0 0.074918 -2.511107 -0.343997 6 6 0 -1.440201 0.493111 0.099336 7 6 0 -0.572982 1.320085 -0.593437 8 1 0 -2.195992 0.928242 0.772355 9 1 0 -0.640756 2.410537 -0.469860 10 1 0 -0.127445 0.984554 -1.543118 11 6 0 1.255226 0.907255 0.384432 12 6 0 1.461743 -0.467213 0.447250 13 1 0 0.964350 1.484356 1.272635 14 1 0 1.799879 1.493824 -0.372457 15 1 0 2.177403 -0.935871 -0.245869 16 1 0 1.317621 -1.037809 1.379560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380201 0.000000 3 H 1.102254 2.148769 0.000000 4 H 2.187423 1.101000 3.124918 0.000000 5 H 2.143406 1.099499 2.459071 1.845981 0.000000 6 C 1.388937 2.412184 2.148132 2.782408 3.393738 7 C 2.407077 2.805007 3.391563 2.667130 3.893588 8 H 2.148584 3.391846 2.448894 3.870265 4.269941 9 H 3.396416 3.894541 4.282182 3.720315 4.974999 10 H 2.734920 2.640744 3.821799 2.080411 3.701147 11 C 3.077483 2.902991 3.950704 2.883013 3.689029 12 C 2.748462 2.138386 3.488321 2.342668 2.593619 13 H 3.428986 3.627661 4.129015 3.807896 4.400945 14 H 3.885631 3.545612 4.863225 3.180632 4.360709 15 H 3.433533 2.414630 4.200529 2.284039 2.628962 16 H 2.850764 2.452984 3.256199 3.042188 2.585646 6 7 8 9 10 6 C 0.000000 7 C 1.384156 0.000000 8 H 1.101596 2.157102 0.000000 9 H 2.153977 1.099523 2.481745 0.000000 10 H 2.159282 1.101354 3.105395 1.857094 0.000000 11 C 2.741919 2.114000 3.473014 2.566012 2.373437 12 C 3.076450 2.901305 3.928360 3.680087 2.931674 13 H 2.853254 2.423344 3.247661 2.543711 3.061092 14 H 3.423760 2.389453 4.194933 2.608937 2.311793 15 H 3.904896 3.574179 4.861921 4.380712 3.268518 16 H 3.404155 3.609260 4.071797 4.375693 3.836694 11 12 13 14 15 11 C 0.000000 12 C 1.391315 0.000000 13 H 1.098434 2.176530 0.000000 14 H 1.101631 2.152190 1.845135 0.000000 15 H 2.155181 1.101010 3.104006 2.462106 0.000000 16 H 2.185738 1.102521 2.549030 3.116297 1.841640 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 -1.285168 0.676377 -0.277592 2 6 0 -0.409567 1.397542 0.508663 3 1 0 -1.907118 1.202754 -1.019932 4 1 0 -0.052213 1.049709 1.490250 5 1 0 -0.326022 2.483825 0.360655 6 6 0 -1.263160 -0.712327 -0.290376 7 6 0 -0.364013 -1.407082 0.500028 8 1 0 -1.849165 -1.245188 -1.055994 9 1 0 -0.236775 -2.490373 0.361316 10 1 0 -0.099369 -1.030142 1.500458 11 6 0 1.478034 -0.677882 -0.237620 12 6 0 1.463017 0.713095 -0.264418 13 1 0 1.396758 -1.269842 -1.159322 14 1 0 2.014232 -1.189313 0.577562 15 1 0 2.001785 1.272000 0.516336 16 1 0 1.343029 1.278239 -1.203443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4237254 3.7849101 2.4290420 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9685312111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.001807 -0.000438 -0.025479 Ang= 2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.112623907595 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.000451163 -0.006482993 0.000322732 2 6 0.007407318 -0.003779224 0.001715721 3 1 0.000258771 -0.000064133 0.000310843 4 1 -0.003056971 0.000758597 -0.000049677 5 1 0.000327070 -0.000344112 -0.000247238 6 6 0.000459701 0.007754787 0.000942560 7 6 0.000762179 0.002142526 0.000442316 8 1 0.000004941 0.000323750 -0.000115787 9 1 0.000535319 -0.000447877 -0.000131579 10 1 0.000962281 0.000964838 0.000193960 11 6 0.000908993 -0.007531530 -0.001083469 12 6 -0.001618314 0.005306554 0.000550806 13 1 -0.002333580 -0.002315874 0.000714521 14 1 -0.000204008 -0.000331510 -0.000422674 15 1 -0.001078709 0.000195378 -0.001358163 16 1 -0.002883828 0.003850824 -0.001784872 ------------------------------------------------------------------- Cartesian Forces: Max 0.007754787 RMS 0.002601131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007900078 RMS 0.001702948 Search for a saddle point. Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22211 0.00183 0.01134 0.01489 0.01717 Eigenvalues --- 0.01898 0.02221 0.02565 0.02789 0.03373 Eigenvalues --- 0.03754 0.04016 0.04542 0.05694 0.06477 Eigenvalues --- 0.06863 0.07068 0.07845 0.08803 0.08990 Eigenvalues --- 0.09167 0.09642 0.10406 0.13597 0.14230 Eigenvalues --- 0.15596 0.17224 0.24623 0.33631 0.37432 Eigenvalues --- 0.39539 0.39807 0.40106 0.41620 0.41819 Eigenvalues --- 0.42196 0.42586 0.43102 0.46831 0.59771 Eigenvalues --- 0.62226 0.87074 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R13 1 -0.29585 -0.27455 0.26996 -0.26689 -0.26214 R8 R1 A29 A27 R3 1 0.21499 0.20403 -0.19031 -0.18543 -0.18498 RFO step: Lambda0=5.274386694D-07 Lambda=-1.80782272D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406065 RMS(Int)= 0.00067362 Iteration 2 RMS(Cart)= 0.00055254 RMS(Int)= 0.00025707 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00025707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60820 0.00297 0.00000 0.00376 0.00368 2.61188 R2 2.08296 0.00008 0.00000 -0.00059 -0.00059 2.08237 R3 2.62471 0.00790 0.00000 0.02137 0.02091 2.64562 R4 5.38716 -0.00266 0.00000 -0.09584 -0.09586 5.29130 R5 2.08059 -0.00084 0.00000 -0.00039 -0.00039 2.08020 R6 2.07775 0.00036 0.00000 -0.00124 -0.00124 2.07651 R7 4.63547 -0.00156 0.00000 -0.04786 -0.04781 4.58766 R8 2.61568 0.00171 0.00000 -0.00353 -0.00354 2.61213 R9 2.08171 0.00005 0.00000 0.00017 0.00017 2.08188 R10 5.39187 -0.00275 0.00000 -0.09188 -0.09224 5.29963 R11 2.07780 -0.00049 0.00000 -0.00112 -0.00112 2.07668 R12 2.08126 -0.00007 0.00000 -0.00060 -0.00060 2.08065 R13 4.57946 -0.00105 0.00000 -0.01023 -0.00999 4.56946 R14 2.62921 -0.00752 0.00000 -0.02011 -0.01965 2.60956 R15 2.07574 0.00158 0.00000 0.00111 0.00132 2.07706 R16 2.08178 0.00001 0.00000 -0.00198 -0.00198 2.07980 R17 2.08061 0.00007 0.00000 -0.00121 -0.00121 2.07940 R18 2.08346 -0.00077 0.00000 -0.00642 -0.00617 2.07730 A1 2.08529 -0.00048 0.00000 0.00180 0.00178 2.08707 A2 2.11485 0.00071 0.00000 0.00386 0.00381 2.11866 A3 2.07169 -0.00038 0.00000 -0.00732 -0.00732 2.06437 A4 1.77282 0.00102 0.00000 -0.01069 -0.01084 1.76198 A5 1.76552 -0.00203 0.00000 -0.00932 -0.00932 1.75619 A6 2.15163 -0.00251 0.00000 -0.03596 -0.03563 2.11599 A7 2.08030 0.00139 0.00000 0.01370 0.01350 2.09380 A8 1.99049 0.00083 0.00000 0.01333 0.01282 2.00331 A9 1.95520 0.00073 0.00000 0.04446 0.04408 1.99928 A10 1.47043 0.00211 0.00000 0.01332 0.01340 1.48383 A11 2.10237 0.00065 0.00000 0.01325 0.01317 2.11553 A12 2.07328 -0.00030 0.00000 -0.00871 -0.00866 2.06462 A13 1.78538 -0.00168 0.00000 -0.01678 -0.01722 1.76815 A14 2.09398 -0.00049 0.00000 -0.00477 -0.00475 2.08923 A15 1.76169 0.00051 0.00000 -0.00641 -0.00643 1.75526 A16 2.09169 0.00034 0.00000 0.00361 0.00340 2.09509 A17 2.09788 0.00099 0.00000 0.01324 0.01311 2.11099 A18 2.00864 -0.00080 0.00000 -0.00485 -0.00497 2.00367 A19 1.45587 0.00137 0.00000 0.01777 0.01778 1.47365 A20 2.01309 -0.00124 0.00000 -0.00641 -0.00625 2.00684 A21 2.11978 -0.00148 0.00000 -0.03165 -0.03163 2.08815 A22 2.07561 -0.00041 0.00000 0.01867 0.01846 2.09407 A23 1.98968 0.00143 0.00000 0.02442 0.02433 2.01402 A24 2.08124 -0.00059 0.00000 0.01509 0.01490 2.09614 A25 2.12945 -0.00177 0.00000 -0.04354 -0.04336 2.08609 A26 1.97906 0.00185 0.00000 0.03394 0.03397 2.01302 A27 1.27462 -0.00014 0.00000 0.02436 0.02491 1.29952 A28 1.05838 -0.00025 0.00000 0.00884 0.00913 1.06751 A29 1.28231 0.00009 0.00000 0.02020 0.02062 1.30293 A30 1.05667 0.00018 0.00000 0.00573 0.00599 1.06266 D1 2.72122 -0.00085 0.00000 -0.01641 -0.01654 2.70468 D2 -0.03071 -0.00016 0.00000 0.00776 0.00769 -0.02302 D3 -0.58380 -0.00197 0.00000 -0.02896 -0.02920 -0.61299 D4 2.94746 -0.00128 0.00000 -0.00479 -0.00496 2.94249 D5 0.01020 -0.00016 0.00000 -0.00234 -0.00244 0.00776 D6 -2.95518 0.00080 0.00000 -0.00033 -0.00032 -2.95550 D7 -1.03604 0.00018 0.00000 -0.02305 -0.02286 -1.05891 D8 2.98961 -0.00129 0.00000 -0.01397 -0.01412 2.97549 D9 0.02423 -0.00033 0.00000 -0.01196 -0.01200 0.01223 D10 1.94337 -0.00095 0.00000 -0.03468 -0.03454 1.90883 D11 1.07070 -0.00104 0.00000 0.00806 0.00780 1.07850 D12 -1.89469 -0.00008 0.00000 0.01008 0.00993 -1.88476 D13 0.02445 -0.00070 0.00000 -0.01264 -0.01262 0.01183 D14 3.07165 -0.00024 0.00000 -0.01112 -0.01100 3.06064 D15 -1.07029 -0.00103 0.00000 -0.02641 -0.02605 -1.09635 D16 0.29557 -0.00193 0.00000 -0.06134 -0.06219 0.23337 D17 2.27902 -0.00015 0.00000 -0.03866 -0.03839 2.24063 D18 -2.96312 0.00146 0.00000 0.01473 0.01480 -2.94832 D19 0.63063 0.00033 0.00000 -0.01418 -0.01422 0.61641 D20 0.00018 0.00050 0.00000 0.01232 0.01229 0.01247 D21 -2.68926 -0.00062 0.00000 -0.01659 -0.01674 -2.70599 D22 1.02736 0.00152 0.00000 0.04368 0.04340 1.07076 D23 -3.10966 0.00076 0.00000 0.02548 0.02548 -3.08418 D24 -2.29253 -0.00016 0.00000 0.03522 0.03532 -2.25721 D25 -0.29095 -0.00053 0.00000 0.03757 0.03751 -0.25345 D26 -2.63233 0.00028 0.00000 -0.04231 -0.04195 -2.67428 D27 0.02842 -0.00043 0.00000 -0.01957 -0.01948 0.00894 D28 0.02019 -0.00040 0.00000 -0.00863 -0.00859 0.01159 D29 2.68094 -0.00111 0.00000 0.01411 0.01387 2.69481 D30 -1.51286 -0.00174 0.00000 0.01402 0.01326 -1.49961 D31 -2.01247 -0.00255 0.00000 0.01369 0.01345 -1.99902 D32 2.09564 -0.00066 0.00000 -0.01761 -0.01801 2.07763 D33 1.59603 -0.00147 0.00000 -0.01793 -0.01781 1.57822 D34 1.50114 0.00193 0.00000 -0.00026 0.00046 1.50160 D35 1.99449 0.00307 0.00000 0.00275 0.00327 1.99776 D36 -2.09572 0.00071 0.00000 0.01802 0.01835 -2.07737 D37 -1.60237 0.00186 0.00000 0.02104 0.02115 -1.58122 Item Value Threshold Converged? Maximum Force 0.007900 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.092211 0.001800 NO RMS Displacement 0.024039 0.001200 NO Predicted change in Energy=-9.499058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219097 -0.885499 0.126890 2 6 0 -0.150113 -1.470368 -0.525439 3 1 0 -1.828475 -1.487221 0.820339 4 1 0 0.219313 -1.075000 -1.484062 5 1 0 0.100230 -2.523092 -0.334248 6 6 0 -1.425311 0.498812 0.092858 7 6 0 -0.571102 1.333352 -0.603254 8 1 0 -2.179997 0.931123 0.769071 9 1 0 -0.638241 2.422400 -0.472421 10 1 0 -0.108451 1.009364 -1.548380 11 6 0 1.253549 0.899227 0.383430 12 6 0 1.454620 -0.466025 0.434385 13 1 0 0.932669 1.435560 1.287572 14 1 0 1.791362 1.506980 -0.359993 15 1 0 2.160214 -0.946213 -0.260146 16 1 0 1.283290 -1.003980 1.377581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382147 0.000000 3 H 1.101945 2.151349 0.000000 4 H 2.167971 1.100794 3.110244 0.000000 5 H 2.152901 1.098842 2.475076 1.852895 0.000000 6 C 1.400000 2.426126 2.153159 2.769178 3.411978 7 C 2.424110 2.836218 3.400476 2.683419 3.923673 8 H 2.153100 3.400492 2.444296 3.854585 4.283497 9 H 3.411563 3.923611 4.286376 3.740404 5.002232 10 H 2.762349 2.682762 3.847369 2.110957 3.741111 11 C 3.060235 2.900222 3.922358 2.907704 3.682047 12 C 2.723834 2.122530 3.459843 2.361624 2.580057 13 H 3.371141 3.592191 4.047823 3.807065 4.358231 14 H 3.876064 3.558271 4.843722 3.225134 4.370591 15 H 3.401944 2.383848 4.167706 2.298185 2.595299 16 H 2.800037 2.427683 3.197987 3.053865 2.576372 6 7 8 9 10 6 C 0.000000 7 C 1.382281 0.000000 8 H 1.101685 2.152582 0.000000 9 H 2.153882 1.098931 2.478351 0.000000 10 H 2.165282 1.101035 3.109342 1.853385 0.000000 11 C 2.724161 2.119283 3.455283 2.575152 2.366235 12 C 3.056395 2.901379 3.908258 3.680403 2.924264 13 H 2.804444 2.418056 3.195620 2.557183 3.050934 14 H 3.401244 2.381294 4.168704 2.598770 2.295469 15 H 3.881842 3.574105 4.839536 4.384514 3.260471 16 H 3.353419 3.581285 4.013635 4.342220 3.814676 11 12 13 14 15 11 C 0.000000 12 C 1.380920 0.000000 13 H 1.099132 2.148578 0.000000 14 H 1.100584 2.153411 1.859281 0.000000 15 H 2.154502 1.100371 3.094372 2.482776 0.000000 16 H 2.147421 1.099259 2.466251 3.095516 1.858624 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 -1.268019 0.692464 -0.279263 2 6 0 -0.391145 1.415599 0.507183 3 1 0 -1.875156 1.213255 -1.037184 4 1 0 -0.083753 1.053831 1.500351 5 1 0 -0.287309 2.499491 0.359363 6 6 0 -1.257581 -0.707484 -0.285214 7 6 0 -0.374351 -1.420567 0.503532 8 1 0 -1.847372 -1.230821 -1.054613 9 1 0 -0.253767 -2.502626 0.354343 10 1 0 -0.086551 -1.057124 1.502210 11 6 0 1.466137 -0.681633 -0.243423 12 6 0 1.455699 0.699198 -0.255096 13 1 0 1.345548 -1.234155 -1.185903 14 1 0 1.997995 -1.220878 0.555092 15 1 0 1.987650 1.261715 0.526837 16 1 0 1.318276 1.231857 -1.206809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774671 3.8375225 2.4385518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0774042530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000833 -0.000418 0.003767 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111770865110 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 0.000283816 0.002311171 -0.000064181 2 6 -0.000569394 0.001019530 0.000435330 3 1 0.000243633 0.000143869 0.000238929 4 1 -0.000139422 0.000101796 -0.000037073 5 1 -0.000033289 0.000018468 -0.000028737 6 6 0.001586694 -0.002442844 -0.000063095 7 6 -0.000754669 -0.000905992 0.000104553 8 1 -0.000010903 0.000003968 -0.000002072 9 1 0.000038223 -0.000117413 0.000054291 10 1 0.000204147 0.000036438 0.000116214 11 6 0.000301260 0.002041929 -0.000520225 12 6 0.000803373 -0.001834938 0.000174110 13 1 -0.001090296 0.000713246 -0.000307795 14 1 0.000109806 0.000123454 0.000290926 15 1 -0.000117957 -0.000085274 0.000001569 16 1 -0.000855022 -0.001127408 -0.000392744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442844 RMS 0.000787538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002844491 RMS 0.000524636 Search for a saddle point. Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22237 0.00389 0.01149 0.01482 0.01610 Eigenvalues --- 0.01959 0.02195 0.02598 0.02804 0.03587 Eigenvalues --- 0.03814 0.04369 0.04603 0.05978 0.06521 Eigenvalues --- 0.06896 0.07139 0.07846 0.08803 0.09012 Eigenvalues --- 0.09484 0.09646 0.10496 0.13618 0.14327 Eigenvalues --- 0.15677 0.17332 0.24644 0.33692 0.37618 Eigenvalues --- 0.39554 0.39987 0.40158 0.41625 0.41825 Eigenvalues --- 0.42198 0.42605 0.43104 0.47439 0.61113 Eigenvalues --- 0.62608 0.87334 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R7 R13 1 -0.30253 -0.27984 0.26456 -0.26437 -0.25930 R8 R1 A29 A27 R3 1 0.21622 0.20560 -0.19517 -0.19055 -0.17893 RFO step: Lambda0=1.971009048D-06 Lambda=-5.27210583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03508183 RMS(Int)= 0.00083685 Iteration 2 RMS(Cart)= 0.00078305 RMS(Int)= 0.00030400 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00030400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61188 -0.00094 0.00000 0.00107 0.00096 2.61284 R2 2.08237 -0.00006 0.00000 -0.00062 -0.00062 2.08176 R3 2.64562 -0.00284 0.00000 -0.01446 -0.01427 2.63134 R4 5.29130 -0.00026 0.00000 -0.14080 -0.14084 5.15046 R5 2.08020 0.00002 0.00000 0.00047 0.00047 2.08066 R6 2.07651 -0.00003 0.00000 0.00025 0.00025 2.07676 R7 4.58766 -0.00047 0.00000 -0.09866 -0.09832 4.48934 R8 2.61213 -0.00073 0.00000 -0.00190 -0.00181 2.61032 R9 2.08188 0.00001 0.00000 0.00072 0.00072 2.08261 R10 5.29963 -0.00020 0.00000 -0.15836 -0.15878 5.14085 R11 2.07668 -0.00011 0.00000 0.00006 0.00006 2.07674 R12 2.08065 -0.00002 0.00000 -0.00192 -0.00192 2.07873 R13 4.56946 -0.00029 0.00000 -0.03879 -0.03850 4.53097 R14 2.60956 0.00226 0.00000 0.01168 0.01150 2.62105 R15 2.07706 0.00024 0.00000 0.00414 0.00401 2.08106 R16 2.07980 -0.00007 0.00000 -0.00237 -0.00237 2.07743 R17 2.07940 -0.00004 0.00000 -0.00013 -0.00013 2.07927 R18 2.07730 0.00026 0.00000 0.00262 0.00256 2.07986 A1 2.08707 0.00024 0.00000 0.00311 0.00296 2.09003 A2 2.11866 -0.00036 0.00000 -0.01077 -0.01099 2.10767 A3 2.06437 0.00016 0.00000 0.00608 0.00636 2.07073 A4 1.76198 -0.00048 0.00000 -0.04635 -0.04618 1.71581 A5 1.75619 0.00070 0.00000 0.02542 0.02574 1.78193 A6 2.11599 -0.00003 0.00000 -0.01188 -0.01190 2.10409 A7 2.09380 -0.00014 0.00000 0.00430 0.00426 2.09806 A8 2.00331 0.00009 0.00000 -0.00016 -0.00025 2.00306 A9 1.99928 0.00052 0.00000 0.06059 0.06061 2.05989 A10 1.48383 -0.00068 0.00000 -0.01425 -0.01389 1.46994 A11 2.11553 -0.00007 0.00000 0.00153 0.00111 2.11664 A12 2.06462 0.00005 0.00000 0.00491 0.00513 2.06975 A13 1.76815 0.00068 0.00000 0.00146 0.00116 1.76932 A14 2.08923 0.00007 0.00000 -0.00471 -0.00459 2.08465 A15 1.75526 -0.00039 0.00000 -0.03115 -0.03107 1.72419 A16 2.09509 -0.00014 0.00000 -0.00119 -0.00104 2.09405 A17 2.11099 0.00017 0.00000 0.01868 0.01807 2.12906 A18 2.00367 0.00000 0.00000 -0.00335 -0.00359 2.00008 A19 1.47365 -0.00059 0.00000 0.01083 0.01103 1.48468 A20 2.00684 0.00022 0.00000 0.01069 0.01069 2.01753 A21 2.08815 0.00042 0.00000 0.01609 0.01524 2.10339 A22 2.09407 0.00020 0.00000 0.00386 0.00407 2.09813 A23 2.01402 -0.00043 0.00000 -0.00356 -0.00368 2.01034 A24 2.09614 0.00006 0.00000 -0.00509 -0.00488 2.09126 A25 2.08609 0.00053 0.00000 0.01272 0.01216 2.09826 A26 2.01302 -0.00038 0.00000 0.00205 0.00221 2.01524 A27 1.29952 -0.00007 0.00000 0.04745 0.04692 1.34644 A28 1.06751 -0.00012 0.00000 0.03208 0.03177 1.09928 A29 1.30293 -0.00008 0.00000 0.03265 0.03208 1.33501 A30 1.06266 -0.00016 0.00000 0.02630 0.02591 1.08857 D1 2.70468 0.00001 0.00000 0.00420 0.00431 2.70899 D2 -0.02302 0.00021 0.00000 0.02599 0.02591 0.00289 D3 -0.61299 0.00028 0.00000 -0.00572 -0.00579 -0.61878 D4 2.94249 0.00048 0.00000 0.01607 0.01581 2.95831 D5 0.00776 -0.00005 0.00000 -0.00256 -0.00239 0.00537 D6 -2.95550 -0.00038 0.00000 -0.01316 -0.01287 -2.96838 D7 -1.05891 -0.00040 0.00000 -0.04773 -0.04746 -1.10636 D8 2.97549 0.00022 0.00000 -0.01261 -0.01269 2.96281 D9 0.01223 -0.00010 0.00000 -0.02322 -0.02317 -0.01094 D10 1.90883 -0.00012 0.00000 -0.05779 -0.05775 1.85107 D11 1.07850 0.00029 0.00000 0.02453 0.02402 1.10252 D12 -1.88476 -0.00003 0.00000 0.01392 0.01354 -1.87122 D13 0.01183 -0.00006 0.00000 -0.02065 -0.02105 -0.00921 D14 3.06064 0.00021 0.00000 0.03529 0.03567 3.09632 D15 -1.09635 0.00046 0.00000 0.03477 0.03505 -1.06130 D16 0.23337 -0.00009 0.00000 -0.01058 -0.01063 0.22275 D17 2.24063 -0.00024 0.00000 -0.01027 -0.01020 2.23044 D18 -2.94832 -0.00035 0.00000 -0.00677 -0.00655 -2.95487 D19 0.61641 -0.00045 0.00000 -0.04471 -0.04469 0.57171 D20 0.01247 -0.00003 0.00000 0.00496 0.00501 0.01747 D21 -2.70599 -0.00013 0.00000 -0.03297 -0.03314 -2.73913 D22 1.07076 -0.00023 0.00000 0.00477 0.00429 1.07505 D23 -3.08418 -0.00008 0.00000 -0.00040 -0.00046 -3.08463 D24 -2.25721 0.00012 0.00000 0.02876 0.02838 -2.22883 D25 -0.25345 -0.00013 0.00000 0.03127 0.03091 -0.22253 D26 -2.67428 -0.00052 0.00000 -0.05620 -0.05643 -2.73071 D27 0.00894 -0.00008 0.00000 -0.03187 -0.03178 -0.02284 D28 0.01159 -0.00015 0.00000 -0.01660 -0.01642 -0.00483 D29 2.69481 0.00029 0.00000 0.00774 0.00823 2.70304 D30 -1.49961 0.00070 0.00000 0.03973 0.04049 -1.45912 D31 -1.99902 0.00087 0.00000 0.03560 0.03616 -1.96286 D32 2.07763 0.00020 0.00000 0.00029 0.00075 2.07838 D33 1.57822 0.00037 0.00000 -0.00384 -0.00359 1.57463 D34 1.50160 -0.00061 0.00000 -0.02857 -0.02940 1.47220 D35 1.99776 -0.00085 0.00000 -0.01935 -0.01952 1.97824 D36 -2.07737 -0.00009 0.00000 -0.00734 -0.00773 -2.08510 D37 -1.58122 -0.00033 0.00000 0.00188 0.00215 -1.57907 Item Value Threshold Converged? Maximum Force 0.002844 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.135410 0.001800 NO RMS Displacement 0.035065 0.001200 NO Predicted change in Energy=-2.858163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198435 -0.876304 0.149359 2 6 0 -0.145204 -1.457824 -0.532016 3 1 0 -1.775210 -1.471513 0.875044 4 1 0 0.176760 -1.062231 -1.507790 5 1 0 0.115049 -2.510493 -0.353419 6 6 0 -1.405155 0.499845 0.100502 7 6 0 -0.573092 1.324440 -0.631462 8 1 0 -2.146821 0.946240 0.782570 9 1 0 -0.643060 2.415329 -0.518382 10 1 0 -0.095678 0.990547 -1.564536 11 6 0 1.246714 0.896255 0.401896 12 6 0 1.446840 -0.475883 0.432934 13 1 0 0.861013 1.425268 1.287410 14 1 0 1.805337 1.520846 -0.309684 15 1 0 2.163987 -0.940066 -0.260536 16 1 0 1.241416 -1.045034 1.352293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382654 0.000000 3 H 1.101618 2.153352 0.000000 4 H 2.161452 1.101040 3.107346 0.000000 5 H 2.156061 1.098973 2.482274 1.853063 0.000000 6 C 1.392447 2.412473 2.150142 2.743928 3.402823 7 C 2.417439 2.816730 3.395880 2.650741 3.906093 8 H 2.149897 3.393247 2.447892 3.831284 4.284335 9 H 3.404287 3.905043 4.281465 3.707352 4.986549 10 H 2.763809 2.657644 3.851508 2.071555 3.710592 11 C 3.030593 2.889865 3.868103 2.937239 3.668392 12 C 2.690396 2.104743 3.401227 2.392346 2.555711 13 H 3.291461 3.554575 3.938408 3.803813 4.328856 14 H 3.870362 3.567425 4.814365 3.280245 4.371577 15 H 3.387915 2.382046 4.133915 2.349391 2.583218 16 H 2.725508 2.375655 3.083778 3.051863 2.515100 6 7 8 9 10 6 C 0.000000 7 C 1.381324 0.000000 8 H 1.102067 2.149219 0.000000 9 H 2.152414 1.098964 2.472245 0.000000 10 H 2.174366 1.100017 3.117379 1.850424 0.000000 11 C 2.698220 2.136086 3.415185 2.593404 2.382806 12 C 3.032562 2.907615 3.880602 3.692125 2.918846 13 H 2.720418 2.397684 3.087295 2.550164 3.039380 14 H 3.393812 2.408120 4.140380 2.615015 2.338745 15 H 3.865550 3.571719 4.819677 4.382314 3.245577 16 H 3.310283 3.583592 3.971134 4.361742 3.799908 11 12 13 14 15 11 C 0.000000 12 C 1.387002 0.000000 13 H 1.101251 2.165108 0.000000 14 H 1.099327 2.160307 1.857846 0.000000 15 H 2.156915 1.100304 3.112665 2.487395 0.000000 16 H 2.161455 1.100615 2.500262 3.108684 1.861014 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 -1.194248 0.775034 -0.297312 2 6 0 -0.289220 1.424798 0.521507 3 1 0 -1.724134 1.338429 -1.081766 4 1 0 -0.059841 1.032554 1.524413 5 1 0 -0.100158 2.499762 0.393255 6 6 0 -1.286212 -0.614371 -0.295695 7 6 0 -0.485065 -1.385115 0.524166 8 1 0 -1.894868 -1.103487 -1.073420 9 1 0 -0.446046 -2.474772 0.386884 10 1 0 -0.159490 -1.036583 1.515410 11 6 0 1.406705 -0.780052 -0.261945 12 6 0 1.490253 0.604349 -0.246791 13 1 0 1.182580 -1.316518 -1.197213 14 1 0 1.922959 -1.373869 0.505768 15 1 0 2.071712 1.108846 0.539375 16 1 0 1.354004 1.177773 -1.176294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721840 3.8807131 2.4759304 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3357299802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 -0.001794 0.001179 0.035411 Ang= -4.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111925499769 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 0.000348652 -0.005031452 0.000884374 2 6 -0.000538113 -0.001451801 -0.000979447 3 1 -0.000177818 -0.000135990 -0.000069352 4 1 0.001477983 -0.000129920 0.000426055 5 1 -0.000231798 -0.000044396 0.000033853 6 6 -0.002630192 0.005568428 -0.001261874 7 6 0.001609505 0.001270297 0.001424924 8 1 -0.000071487 -0.000045740 0.000099249 9 1 -0.000104233 -0.000053009 -0.000044205 10 1 -0.000407224 -0.000332823 0.000014942 11 6 -0.001153917 -0.003881223 0.000269059 12 6 -0.001268946 0.004598484 -0.000657448 13 1 0.001523482 -0.001348381 -0.000407011 14 1 0.000040561 -0.000287735 -0.000264853 15 1 0.000469680 0.000242682 0.000476317 16 1 0.001113866 0.001062580 0.000055418 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568428 RMS 0.001614563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005484687 RMS 0.000967092 Search for a saddle point. Step number 20 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22269 0.00782 0.01119 0.01436 0.01843 Eigenvalues --- 0.02151 0.02541 0.02658 0.02739 0.03764 Eigenvalues --- 0.04245 0.04273 0.04645 0.06076 0.06526 Eigenvalues --- 0.06936 0.07231 0.08001 0.08796 0.09044 Eigenvalues --- 0.09694 0.10026 0.10748 0.13596 0.14492 Eigenvalues --- 0.16005 0.17570 0.25034 0.33947 0.37760 Eigenvalues --- 0.39558 0.40089 0.40251 0.41637 0.41836 Eigenvalues --- 0.42203 0.42619 0.43125 0.47996 0.61922 Eigenvalues --- 0.63043 0.87488 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R13 R7 1 -0.30982 -0.28439 0.26282 -0.24952 -0.24866 R8 R1 A29 A27 R3 1 0.21539 0.20380 -0.19704 -0.19216 -0.17552 RFO step: Lambda0=1.437757318D-05 Lambda=-5.34282953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01923932 RMS(Int)= 0.00026886 Iteration 2 RMS(Cart)= 0.00024465 RMS(Int)= 0.00009682 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61284 0.00118 0.00000 -0.00064 -0.00067 2.61217 R2 2.08176 0.00012 0.00000 0.00034 0.00034 2.08210 R3 2.63134 0.00548 0.00000 0.00929 0.00936 2.64070 R4 5.15046 0.00017 0.00000 0.07050 0.07049 5.22096 R5 2.08066 0.00001 0.00000 -0.00041 -0.00041 2.08026 R6 2.07676 -0.00001 0.00000 -0.00005 -0.00005 2.07671 R7 4.48934 0.00048 0.00000 0.05113 0.05123 4.54057 R8 2.61032 0.00015 0.00000 0.00137 0.00140 2.61172 R9 2.08261 0.00009 0.00000 -0.00058 -0.00058 2.08202 R10 5.14085 0.00016 0.00000 0.08348 0.08336 5.22421 R11 2.07674 -0.00005 0.00000 0.00000 0.00000 2.07675 R12 2.07873 -0.00009 0.00000 0.00141 0.00141 2.08014 R13 4.53097 -0.00057 0.00000 0.01473 0.01480 4.54576 R14 2.62105 -0.00442 0.00000 -0.00708 -0.00714 2.61391 R15 2.08106 -0.00044 0.00000 -0.00262 -0.00265 2.07841 R16 2.07743 0.00003 0.00000 0.00158 0.00158 2.07901 R17 2.07927 -0.00010 0.00000 -0.00006 -0.00006 2.07921 R18 2.07986 0.00009 0.00000 -0.00138 -0.00141 2.07845 A1 2.09003 -0.00041 0.00000 -0.00198 -0.00204 2.08799 A2 2.10767 0.00051 0.00000 0.00728 0.00722 2.11489 A3 2.07073 -0.00016 0.00000 -0.00407 -0.00399 2.06674 A4 1.71581 0.00087 0.00000 0.02540 0.02545 1.74126 A5 1.78193 -0.00128 0.00000 -0.01417 -0.01406 1.76787 A6 2.10409 0.00077 0.00000 0.01149 0.01145 2.11554 A7 2.09806 -0.00008 0.00000 -0.00365 -0.00370 2.09436 A8 2.00306 -0.00033 0.00000 -0.00060 -0.00067 2.00239 A9 2.05989 -0.00174 0.00000 -0.04128 -0.04121 2.01868 A10 1.46994 0.00122 0.00000 0.01008 0.01019 1.48013 A11 2.11664 -0.00006 0.00000 -0.00189 -0.00202 2.11462 A12 2.06975 -0.00005 0.00000 -0.00299 -0.00293 2.06682 A13 1.76932 -0.00114 0.00000 -0.00074 -0.00085 1.76846 A14 2.08465 0.00000 0.00000 0.00362 0.00366 2.08830 A15 1.72419 0.00081 0.00000 0.01614 0.01618 1.74037 A16 2.09405 0.00011 0.00000 -0.00012 -0.00012 2.09392 A17 2.12906 -0.00045 0.00000 -0.01132 -0.01157 2.11749 A18 2.00008 0.00022 0.00000 0.00236 0.00226 2.00234 A19 1.48468 0.00078 0.00000 -0.00523 -0.00517 1.47951 A20 2.01753 -0.00063 0.00000 -0.00175 -0.00172 2.01581 A21 2.10339 -0.00054 0.00000 -0.00892 -0.00922 2.09417 A22 2.09813 -0.00038 0.00000 -0.00374 -0.00375 2.09439 A23 2.01034 0.00053 0.00000 0.00187 0.00175 2.01209 A24 2.09126 -0.00009 0.00000 0.00265 0.00271 2.09397 A25 2.09826 -0.00061 0.00000 -0.00537 -0.00555 2.09271 A26 2.01524 0.00035 0.00000 -0.00244 -0.00239 2.01285 A27 1.34644 0.00031 0.00000 -0.02601 -0.02618 1.32026 A28 1.09928 0.00039 0.00000 -0.01945 -0.01953 1.07975 A29 1.33501 0.00045 0.00000 -0.01451 -0.01466 1.32035 A30 1.08857 0.00067 0.00000 -0.01044 -0.01056 1.07801 D1 2.70899 0.00059 0.00000 0.00560 0.00566 2.71465 D2 0.00289 -0.00028 0.00000 -0.01341 -0.01344 -0.01055 D3 -0.61878 0.00018 0.00000 0.01281 0.01282 -0.60596 D4 2.95831 -0.00070 0.00000 -0.00620 -0.00628 2.95202 D5 0.00537 -0.00016 0.00000 -0.00232 -0.00225 0.00312 D6 -2.96838 0.00059 0.00000 0.00594 0.00603 -2.96234 D7 -1.10636 0.00082 0.00000 0.02370 0.02379 -1.08258 D8 2.96281 -0.00059 0.00000 0.00501 0.00501 2.96782 D9 -0.01094 0.00015 0.00000 0.01327 0.01329 0.00235 D10 1.85107 0.00038 0.00000 0.03103 0.03105 1.88212 D11 1.10252 -0.00077 0.00000 -0.01499 -0.01514 1.08739 D12 -1.87122 -0.00002 0.00000 -0.00673 -0.00686 -1.87808 D13 -0.00921 0.00021 0.00000 0.01103 0.01090 0.00169 D14 3.09632 -0.00022 0.00000 -0.01761 -0.01748 3.07883 D15 -1.06130 -0.00049 0.00000 -0.01757 -0.01748 -1.07878 D16 0.22275 0.00070 0.00000 0.00945 0.00945 0.23220 D17 2.23044 0.00074 0.00000 0.00856 0.00857 2.23901 D18 -2.95487 0.00059 0.00000 0.00217 0.00224 -2.95262 D19 0.57171 0.00090 0.00000 0.02958 0.02956 0.60127 D20 0.01747 -0.00016 0.00000 -0.00679 -0.00677 0.01071 D21 -2.73913 0.00015 0.00000 0.02062 0.02054 -2.71859 D22 1.07505 0.00026 0.00000 -0.00044 -0.00054 1.07451 D23 -3.08463 0.00012 0.00000 0.00150 0.00150 -3.08313 D24 -2.22883 -0.00009 0.00000 -0.01368 -0.01377 -2.24260 D25 -0.22253 0.00046 0.00000 -0.01381 -0.01397 -0.23650 D26 -2.73071 0.00131 0.00000 0.03705 0.03697 -2.69374 D27 -0.02284 0.00046 0.00000 0.02292 0.02293 0.00009 D28 -0.00483 0.00034 0.00000 0.00749 0.00756 0.00273 D29 2.70304 -0.00051 0.00000 -0.00664 -0.00648 2.69656 D30 -1.45912 -0.00130 0.00000 -0.02477 -0.02454 -1.48365 D31 -1.96286 -0.00130 0.00000 -0.02232 -0.02215 -1.98501 D32 2.07838 -0.00018 0.00000 0.00450 0.00464 2.08302 D33 1.57463 -0.00019 0.00000 0.00695 0.00703 1.58166 D34 1.47220 0.00091 0.00000 0.01337 0.01314 1.48534 D35 1.97824 0.00121 0.00000 0.00826 0.00819 1.98643 D36 -2.08510 0.00001 0.00000 0.00108 0.00099 -2.08411 D37 -1.57907 0.00031 0.00000 -0.00402 -0.00396 -1.58303 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.071195 0.001800 NO RMS Displacement 0.019253 0.001200 NO Predicted change in Energy=-2.674726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209791 -0.881497 0.137671 2 6 0 -0.149856 -1.466445 -0.529507 3 1 0 -1.804311 -1.479879 0.846506 4 1 0 0.206074 -1.070543 -1.493037 5 1 0 0.101942 -2.519975 -0.344158 6 6 0 -1.416392 0.499944 0.096965 7 6 0 -0.570091 1.328889 -0.614884 8 1 0 -2.164291 0.938540 0.776785 9 1 0 -0.638883 2.418937 -0.493270 10 1 0 -0.104270 0.999113 -1.556126 11 6 0 1.248098 0.898844 0.390229 12 6 0 1.450968 -0.468782 0.432039 13 1 0 0.898687 1.430421 1.287451 14 1 0 1.798996 1.514704 -0.336124 15 1 0 2.165291 -0.939967 -0.259570 16 1 0 1.262290 -1.022884 1.363211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382300 0.000000 3 H 1.101800 2.151933 0.000000 4 H 2.167861 1.100824 3.111698 0.000000 5 H 2.153465 1.098946 2.476546 1.852463 0.000000 6 C 1.397398 2.421418 2.152207 2.761690 3.408788 7 C 2.421025 2.828035 3.398256 2.670367 3.916462 8 H 2.152225 3.398279 2.446058 3.848005 4.284116 9 H 3.408356 3.916204 4.284156 3.726924 4.996389 10 H 2.761850 2.671142 3.848140 2.093745 3.727649 11 C 3.045426 2.897375 3.896629 2.917360 3.679853 12 C 2.708621 2.117201 3.433794 2.370189 2.574829 13 H 3.333563 3.576676 3.996308 3.803373 4.347709 14 H 3.875444 3.566885 4.832180 3.249515 4.377064 15 H 3.398882 2.389550 4.156037 2.318841 2.600190 16 H 2.762811 2.402766 3.143226 3.045655 2.550058 6 7 8 9 10 6 C 0.000000 7 C 1.382065 0.000000 8 H 1.101760 2.151881 0.000000 9 H 2.153005 1.098967 2.476184 0.000000 10 H 2.168765 1.100762 3.112849 1.852398 0.000000 11 C 2.710098 2.121557 3.434443 2.579138 2.372183 12 C 3.045071 2.900405 3.894804 3.682743 2.919979 13 H 2.764532 2.405515 3.143973 2.551912 3.045961 14 H 3.399415 2.392657 4.156703 2.604916 2.318762 15 H 3.876714 3.571592 4.831987 4.381809 3.254534 16 H 3.331324 3.577893 3.991558 4.348231 3.805060 11 12 13 14 15 11 C 0.000000 12 C 1.383223 0.000000 13 H 1.099850 2.154928 0.000000 14 H 1.100164 2.155322 1.858402 0.000000 15 H 2.155158 1.100271 3.101016 2.483031 0.000000 16 H 2.154051 1.099868 2.481260 3.100830 1.858953 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 -1.248008 0.708890 -0.287353 2 6 0 -0.371291 1.416418 0.513600 3 1 0 -1.830672 1.238789 -1.057855 4 1 0 -0.082822 1.046204 1.509361 5 1 0 -0.251113 2.499730 0.373334 6 6 0 -1.259545 -0.688459 -0.288750 7 6 0 -0.397145 -1.411498 0.513488 8 1 0 -1.849007 -1.207197 -1.061614 9 1 0 -0.294948 -2.496467 0.371622 10 1 0 -0.101167 -1.047461 1.509255 11 6 0 1.450265 -0.702735 -0.251846 12 6 0 1.460235 0.680451 -0.252171 13 1 0 1.291958 -1.251539 -1.191752 14 1 0 1.990429 -1.256533 0.530390 15 1 0 2.010646 1.226415 0.528577 16 1 0 1.309628 1.229658 -1.193128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3740556 3.8601145 2.4559924 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2005510361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 0.001369 -0.001085 -0.028174 Ang= 3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111657428870 A.U. after 13 cycles NFock= 12 Conv=0.77D-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 0.000084728 -0.000080083 -0.000058148 2 6 -0.000120471 0.000171304 0.000166538 3 1 0.000016030 0.000010702 0.000034816 4 1 0.000063874 0.000008322 0.000062269 5 1 -0.000021708 0.000037731 0.000022070 6 6 0.000136663 -0.000060440 -0.000351943 7 6 0.000178726 0.000032054 0.000448816 8 1 -0.000045701 0.000002712 -0.000012333 9 1 0.000046886 -0.000057019 0.000007482 10 1 -0.000022620 -0.000049930 0.000116667 11 6 -0.000168304 0.000008055 -0.000129198 12 6 -0.000072531 0.000109977 0.000037333 13 1 -0.000042392 -0.000063014 -0.000210526 14 1 -0.000039464 -0.000000911 -0.000007396 15 1 -0.000041190 -0.000014892 0.000041327 16 1 0.000047475 -0.000054568 -0.000167773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448816 RMS 0.000117089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383211 RMS 0.000081822 Search for a saddle point. Step number 21 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.22209 0.00763 0.01125 0.01406 0.01646 Eigenvalues --- 0.01981 0.02485 0.02618 0.02713 0.03721 Eigenvalues --- 0.03960 0.04295 0.04622 0.05991 0.06483 Eigenvalues --- 0.06895 0.07185 0.07934 0.08513 0.08983 Eigenvalues --- 0.09547 0.09873 0.10232 0.13392 0.14438 Eigenvalues --- 0.15852 0.17371 0.24751 0.33838 0.37572 Eigenvalues --- 0.39557 0.40086 0.40227 0.41633 0.41824 Eigenvalues --- 0.42189 0.42599 0.43111 0.47665 0.61791 Eigenvalues --- 0.62604 0.87057 Eigenvectors required to have negative eigenvalues: A30 A28 R14 R13 R7 1 -0.31056 -0.28406 0.26142 -0.25203 -0.24942 R8 R1 A29 A27 R3 1 0.21315 0.20323 -0.20034 -0.19353 -0.17466 RFO step: Lambda0=2.028622118D-07 Lambda=-4.98295935D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165535 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61217 -0.00027 0.00000 -0.00102 -0.00102 2.61115 R2 2.08210 0.00001 0.00000 0.00007 0.00007 2.08217 R3 2.64070 -0.00013 0.00000 0.00006 0.00006 2.64076 R4 5.22096 0.00002 0.00000 0.00059 0.00059 5.22155 R5 2.08026 -0.00003 0.00000 -0.00009 -0.00009 2.08016 R6 2.07671 -0.00004 0.00000 -0.00011 -0.00011 2.07660 R7 4.54057 -0.00017 0.00000 -0.00038 -0.00038 4.54019 R8 2.61172 -0.00021 0.00000 -0.00025 -0.00025 2.61147 R9 2.08202 0.00002 0.00000 0.00005 0.00005 2.08207 R10 5.22421 0.00001 0.00000 0.00269 0.00269 5.22689 R11 2.07675 -0.00006 0.00000 -0.00006 -0.00006 2.07668 R12 2.08014 -0.00009 0.00000 0.00006 0.00006 2.08020 R13 4.54576 -0.00038 0.00000 -0.00613 -0.00612 4.53964 R14 2.61391 -0.00006 0.00000 -0.00047 -0.00047 2.61344 R15 2.07841 -0.00002 0.00000 0.00012 0.00012 2.07854 R16 2.07901 -0.00002 0.00000 0.00015 0.00015 2.07916 R17 2.07921 -0.00005 0.00000 -0.00010 -0.00010 2.07911 R18 2.07845 -0.00003 0.00000 -0.00002 -0.00002 2.07843 A1 2.08799 0.00005 0.00000 0.00017 0.00017 2.08816 A2 2.11489 -0.00009 0.00000 0.00028 0.00028 2.11518 A3 2.06674 0.00003 0.00000 -0.00036 -0.00036 2.06637 A4 1.74126 0.00005 0.00000 0.00149 0.00149 1.74275 A5 1.76787 -0.00003 0.00000 -0.00051 -0.00051 1.76736 A6 2.11554 0.00002 0.00000 0.00060 0.00060 2.11613 A7 2.09436 -0.00003 0.00000 -0.00005 -0.00005 2.09431 A8 2.00239 0.00001 0.00000 0.00039 0.00039 2.00278 A9 2.01868 -0.00011 0.00000 -0.00319 -0.00319 2.01549 A10 1.48013 -0.00005 0.00000 0.00013 0.00013 1.48026 A11 2.11462 -0.00001 0.00000 0.00026 0.00026 2.11487 A12 2.06682 -0.00001 0.00000 -0.00017 -0.00017 2.06664 A13 1.76846 0.00003 0.00000 0.00074 0.00074 1.76920 A14 2.08830 0.00001 0.00000 -0.00011 -0.00010 2.08820 A15 1.74037 0.00006 0.00000 0.00236 0.00236 1.74273 A16 2.09392 0.00005 0.00000 0.00043 0.00043 2.09436 A17 2.11749 -0.00010 0.00000 -0.00170 -0.00171 2.11578 A18 2.00234 0.00004 0.00000 0.00021 0.00020 2.00254 A19 1.47951 -0.00008 0.00000 -0.00124 -0.00124 1.47827 A20 2.01581 -0.00010 0.00000 0.00036 0.00036 2.01618 A21 2.09417 -0.00005 0.00000 -0.00018 -0.00018 2.09399 A22 2.09439 0.00002 0.00000 -0.00039 -0.00039 2.09400 A23 2.01209 0.00002 0.00000 0.00016 0.00016 2.01225 A24 2.09397 0.00000 0.00000 0.00040 0.00040 2.09437 A25 2.09271 0.00005 0.00000 0.00146 0.00146 2.09417 A26 2.01285 -0.00004 0.00000 -0.00023 -0.00024 2.01261 A27 1.32026 -0.00015 0.00000 -0.00039 -0.00039 1.31986 A28 1.07975 -0.00014 0.00000 0.00012 0.00012 1.07987 A29 1.32035 -0.00012 0.00000 0.00139 0.00139 1.32174 A30 1.07801 -0.00011 0.00000 0.00201 0.00201 1.08002 D1 2.71465 0.00004 0.00000 0.00162 0.00162 2.71627 D2 -0.01055 0.00003 0.00000 -0.00111 -0.00111 -0.01165 D3 -0.60596 0.00001 0.00000 0.00218 0.00218 -0.60378 D4 2.95202 -0.00001 0.00000 -0.00054 -0.00055 2.95148 D5 0.00312 -0.00006 0.00000 -0.00220 -0.00220 0.00092 D6 -2.96234 0.00001 0.00000 -0.00205 -0.00205 -2.96439 D7 -1.08258 0.00009 0.00000 0.00119 0.00119 -1.08139 D8 2.96782 -0.00009 0.00000 -0.00160 -0.00160 2.96622 D9 0.00235 -0.00002 0.00000 -0.00144 -0.00144 0.00091 D10 1.88212 0.00006 0.00000 0.00179 0.00179 1.88391 D11 1.08739 -0.00015 0.00000 -0.00292 -0.00292 1.08446 D12 -1.87808 -0.00008 0.00000 -0.00277 -0.00277 -1.88085 D13 0.00169 0.00001 0.00000 0.00047 0.00047 0.00215 D14 3.07883 -0.00003 0.00000 0.00088 0.00088 3.07971 D15 -1.07878 0.00001 0.00000 0.00084 0.00083 -1.07794 D16 0.23220 0.00004 0.00000 0.00053 0.00053 0.23272 D17 2.23901 0.00001 0.00000 0.00064 0.00064 2.23965 D18 -2.95262 0.00003 0.00000 0.00068 0.00068 -2.95195 D19 0.60127 0.00003 0.00000 0.00364 0.00364 0.60491 D20 0.01071 -0.00004 0.00000 0.00052 0.00051 0.01122 D21 -2.71859 -0.00004 0.00000 0.00348 0.00348 -2.71511 D22 1.07451 0.00004 0.00000 -0.00054 -0.00054 1.07397 D23 -3.08313 0.00006 0.00000 0.00032 0.00033 -3.08280 D24 -2.24260 0.00003 0.00000 -0.00063 -0.00063 -2.24323 D25 -0.23650 0.00003 0.00000 -0.00096 -0.00096 -0.23746 D26 -2.69374 0.00005 0.00000 -0.00128 -0.00128 -2.69502 D27 0.00009 0.00005 0.00000 0.00278 0.00278 0.00287 D28 0.00273 0.00001 0.00000 -0.00229 -0.00229 0.00044 D29 2.69656 0.00000 0.00000 0.00177 0.00177 2.69833 D30 -1.48365 -0.00007 0.00000 -0.00043 -0.00043 -1.48408 D31 -1.98501 -0.00005 0.00000 -0.00033 -0.00033 -1.98534 D32 2.08302 -0.00004 0.00000 0.00066 0.00066 2.08368 D33 1.58166 -0.00001 0.00000 0.00077 0.00077 1.58243 D34 1.48534 0.00006 0.00000 -0.00099 -0.00100 1.48434 D35 1.98643 0.00002 0.00000 -0.00135 -0.00135 1.98507 D36 -2.08411 0.00007 0.00000 0.00302 0.00302 -2.08110 D37 -1.58303 0.00002 0.00000 0.00266 0.00266 -1.58037 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.005913 0.001800 NO RMS Displacement 0.001656 0.001200 NO Predicted change in Energy=-2.389818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210361 -0.882142 0.137198 2 6 0 -0.150640 -1.467197 -0.529105 3 1 0 -1.805925 -1.480345 0.845364 4 1 0 0.207708 -1.070672 -1.491423 5 1 0 0.100994 -2.520608 -0.343186 6 6 0 -1.416837 0.499351 0.096583 7 6 0 -0.568870 1.328819 -0.612408 8 1 0 -2.166524 0.937491 0.774765 9 1 0 -0.637414 2.418776 -0.490141 10 1 0 -0.103979 0.999273 -1.554227 11 6 0 1.248452 0.899684 0.388854 12 6 0 1.451889 -0.467564 0.432029 13 1 0 0.899640 1.432005 1.285947 14 1 0 1.799357 1.514756 -0.338279 15 1 0 2.164736 -0.939771 -0.260319 16 1 0 1.262237 -1.022435 1.362530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381759 0.000000 3 H 1.101835 2.151582 0.000000 4 H 2.167689 1.100774 3.111772 0.000000 5 H 2.152903 1.098890 2.476113 1.852606 0.000000 6 C 1.397428 2.421167 2.152036 2.761500 3.408424 7 C 2.421109 2.828350 3.398059 2.670824 3.916540 8 H 2.152162 3.397997 2.445597 3.847766 4.283678 9 H 3.408502 3.916537 4.283939 3.727338 4.996434 10 H 2.761291 2.671429 3.847488 2.094222 3.728028 11 C 3.046965 2.898661 3.898994 2.915629 3.681160 12 C 2.710420 2.119232 3.436557 2.368838 2.576988 13 H 3.335716 3.578110 3.999496 3.802098 4.349144 14 H 3.876803 3.568046 4.834221 3.247696 4.378199 15 H 3.398915 2.389852 4.157030 2.315752 2.600950 16 H 2.763125 2.402565 3.144957 3.042927 2.549995 6 7 8 9 10 6 C 0.000000 7 C 1.381931 0.000000 8 H 1.101784 2.151717 0.000000 9 H 2.153123 1.098934 2.476363 0.000000 10 H 2.167647 1.100794 3.111609 1.852518 0.000000 11 C 2.710988 2.118806 3.436920 2.576192 2.369505 12 C 3.045823 2.898500 3.896737 3.680563 2.918484 13 H 2.765953 2.402273 3.147572 2.547693 3.043205 14 H 3.400597 2.391279 4.159364 2.603491 2.316666 15 H 3.876353 3.569743 4.832734 4.380034 3.252869 16 H 3.331049 3.575153 3.992890 4.345457 3.802804 11 12 13 14 15 11 C 0.000000 12 C 1.382974 0.000000 13 H 1.099915 2.154650 0.000000 14 H 1.100241 2.154925 1.858615 0.000000 15 H 2.155132 1.100216 3.101085 2.482797 0.000000 16 H 2.154710 1.099855 2.482260 3.101384 1.858757 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 -1.256794 0.695346 -0.286441 2 6 0 -0.387675 1.413022 0.512827 3 1 0 -1.846851 1.218054 -1.056279 4 1 0 -0.091908 1.046230 1.507658 5 1 0 -0.279732 2.497424 0.371477 6 6 0 -1.252617 -0.702075 -0.287352 7 6 0 -0.379688 -1.415316 0.512032 8 1 0 -1.838730 -1.227529 -1.058260 9 1 0 -0.265180 -2.498989 0.369920 10 1 0 -0.088157 -1.047989 1.507938 11 6 0 1.458087 -0.687462 -0.250955 12 6 0 1.453421 0.695502 -0.253121 13 1 0 1.306048 -1.239022 -1.190358 14 1 0 2.004634 -1.234135 0.531966 15 1 0 1.996471 1.248645 0.527652 16 1 0 1.295003 1.243211 -1.193653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762380 3.8593020 2.4547516 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2030610990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000164 -0.000228 -0.005540 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111655077701 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 -0.000212287 0.000079770 0.000081840 2 6 0.000173340 -0.000016632 -0.000036549 3 1 0.000008614 0.000000970 0.000029672 4 1 -0.000000481 -0.000022624 -0.000007052 5 1 0.000014789 0.000005728 -0.000005423 6 6 -0.000023861 -0.000037626 -0.000052256 7 6 0.000080577 0.000039896 0.000021817 8 1 -0.000013058 -0.000002107 0.000031690 9 1 0.000014931 -0.000029953 0.000010889 10 1 0.000043007 0.000009086 0.000032406 11 6 -0.000083718 0.000109325 0.000098449 12 6 -0.000119423 -0.000149787 0.000026194 13 1 0.000032621 -0.000051095 -0.000175975 14 1 -0.000028257 0.000010432 0.000026365 15 1 0.000025652 0.000002301 0.000051127 16 1 0.000087554 0.000052316 -0.000133195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212287 RMS 0.000071292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168320 RMS 0.000038387 Search for a saddle point. Step number 22 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.22177 0.00772 0.01061 0.01556 0.01649 Eigenvalues --- 0.01987 0.02465 0.02635 0.02709 0.03686 Eigenvalues --- 0.03893 0.04380 0.04622 0.05959 0.06514 Eigenvalues --- 0.06878 0.07186 0.07894 0.08413 0.08990 Eigenvalues --- 0.09509 0.09863 0.10184 0.13364 0.14443 Eigenvalues --- 0.15869 0.17321 0.24813 0.33842 0.37662 Eigenvalues --- 0.39558 0.40088 0.40302 0.41634 0.41831 Eigenvalues --- 0.42188 0.42598 0.43111 0.47683 0.61913 Eigenvalues --- 0.62573 0.87080 Eigenvectors required to have negative eigenvalues: A30 A28 R13 R14 R7 1 -0.30163 -0.28424 -0.27784 0.25978 -0.25102 R8 R1 A27 A29 D19 1 0.21305 0.20028 -0.19494 -0.19327 0.18862 RFO step: Lambda0=1.735998481D-07 Lambda=-6.38956740D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046232 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 0.00017 0.00000 0.00026 0.00026 2.61140 R2 2.08217 0.00001 0.00000 -0.00001 -0.00001 2.08216 R3 2.64076 -0.00003 0.00000 0.00009 0.00009 2.64084 R4 5.22155 0.00003 0.00000 0.00080 0.00080 5.22235 R5 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08016 R6 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R7 4.54019 -0.00005 0.00000 -0.00044 -0.00044 4.53975 R8 2.61147 0.00006 0.00000 -0.00006 -0.00006 2.61141 R9 2.08207 0.00003 0.00000 0.00006 0.00006 2.08213 R10 5.22689 -0.00001 0.00000 0.00070 0.00070 5.22759 R11 2.07668 -0.00003 0.00000 -0.00004 -0.00004 2.07664 R12 2.08020 -0.00001 0.00000 -0.00002 -0.00002 2.08018 R13 4.53964 -0.00009 0.00000 -0.00028 -0.00028 4.53936 R14 2.61344 0.00008 0.00000 -0.00015 -0.00015 2.61330 R15 2.07854 -0.00014 0.00000 -0.00034 -0.00034 2.07819 R16 2.07916 -0.00003 0.00000 -0.00002 -0.00002 2.07913 R17 2.07911 -0.00002 0.00000 -0.00004 -0.00004 2.07907 R18 2.07843 -0.00013 0.00000 -0.00042 -0.00042 2.07801 A1 2.08816 0.00002 0.00000 0.00017 0.00017 2.08833 A2 2.11518 -0.00004 0.00000 -0.00023 -0.00023 2.11495 A3 2.06637 0.00001 0.00000 0.00001 0.00001 2.06638 A4 1.74275 0.00001 0.00000 0.00001 0.00001 1.74276 A5 1.76736 0.00000 0.00000 0.00014 0.00014 1.76750 A6 2.11613 0.00001 0.00000 0.00000 0.00000 2.11614 A7 2.09431 0.00001 0.00000 0.00030 0.00030 2.09461 A8 2.00278 -0.00002 0.00000 -0.00012 -0.00012 2.00266 A9 2.01549 0.00001 0.00000 -0.00040 -0.00040 2.01509 A10 1.48026 -0.00001 0.00000 -0.00048 -0.00048 1.47978 A11 2.11487 -0.00003 0.00000 0.00019 0.00019 2.11506 A12 2.06664 0.00000 0.00000 -0.00024 -0.00024 2.06641 A13 1.76920 0.00000 0.00000 -0.00008 -0.00008 1.76912 A14 2.08820 0.00003 0.00000 0.00003 0.00003 2.08823 A15 1.74273 0.00000 0.00000 0.00039 0.00039 1.74312 A16 2.09436 -0.00001 0.00000 -0.00013 -0.00013 2.09422 A17 2.11578 0.00003 0.00000 0.00066 0.00066 2.11644 A18 2.00254 0.00000 0.00000 -0.00019 -0.00019 2.00236 A19 1.47827 -0.00003 0.00000 -0.00028 -0.00028 1.47799 A20 2.01618 -0.00003 0.00000 -0.00111 -0.00111 2.01507 A21 2.09399 0.00002 0.00000 0.00043 0.00043 2.09443 A22 2.09400 0.00002 0.00000 0.00012 0.00012 2.09412 A23 2.01225 -0.00004 0.00000 -0.00044 -0.00044 2.01181 A24 2.09437 0.00002 0.00000 0.00013 0.00013 2.09450 A25 2.09417 -0.00001 0.00000 0.00024 0.00024 2.09441 A26 2.01261 -0.00002 0.00000 -0.00046 -0.00046 2.01215 A27 1.31986 -0.00002 0.00000 0.00028 0.00028 1.32014 A28 1.07987 -0.00004 0.00000 0.00037 0.00037 1.08024 A29 1.32174 -0.00002 0.00000 0.00034 0.00034 1.32209 A30 1.08002 -0.00004 0.00000 0.00056 0.00056 1.08058 D1 2.71627 0.00000 0.00000 0.00054 0.00054 2.71681 D2 -0.01165 0.00001 0.00000 0.00006 0.00006 -0.01159 D3 -0.60378 -0.00002 0.00000 0.00022 0.00022 -0.60357 D4 2.95148 -0.00001 0.00000 -0.00026 -0.00026 2.95122 D5 0.00092 -0.00002 0.00000 -0.00055 -0.00055 0.00037 D6 -2.96439 0.00001 0.00000 -0.00041 -0.00041 -2.96480 D7 -1.08139 0.00002 0.00000 -0.00009 -0.00009 -1.08148 D8 2.96622 -0.00004 0.00000 -0.00085 -0.00085 2.96537 D9 0.00091 -0.00001 0.00000 -0.00071 -0.00071 0.00020 D10 1.88391 0.00000 0.00000 -0.00039 -0.00039 1.88352 D11 1.08446 -0.00005 0.00000 -0.00095 -0.00095 1.08351 D12 -1.88085 -0.00002 0.00000 -0.00081 -0.00081 -1.88166 D13 0.00215 -0.00002 0.00000 -0.00049 -0.00049 0.00166 D14 3.07971 0.00000 0.00000 0.00078 0.00078 3.08049 D15 -1.07794 0.00002 0.00000 0.00084 0.00084 -1.07710 D16 0.23272 0.00001 0.00000 0.00046 0.00046 0.23318 D17 2.23965 -0.00001 0.00000 0.00004 0.00004 2.23968 D18 -2.95195 0.00002 0.00000 0.00052 0.00052 -2.95143 D19 0.60491 -0.00001 0.00000 -0.00038 -0.00038 0.60453 D20 0.01122 -0.00001 0.00000 0.00035 0.00035 0.01157 D21 -2.71511 -0.00005 0.00000 -0.00055 -0.00055 -2.71566 D22 1.07397 0.00001 0.00000 0.00009 0.00009 1.07406 D23 -3.08280 0.00001 0.00000 -0.00005 -0.00005 -3.08286 D24 -2.24323 0.00001 0.00000 -0.00016 -0.00016 -2.24339 D25 -0.23746 -0.00001 0.00000 -0.00064 -0.00064 -0.23810 D26 -2.69502 0.00004 0.00000 0.00012 0.00012 -2.69491 D27 0.00287 -0.00001 0.00000 -0.00022 -0.00022 0.00265 D28 0.00044 0.00002 0.00000 0.00029 0.00029 0.00073 D29 2.69833 -0.00003 0.00000 -0.00004 -0.00004 2.69829 D30 -1.48408 -0.00002 0.00000 0.00010 0.00010 -1.48398 D31 -1.98534 -0.00003 0.00000 0.00023 0.00023 -1.98511 D32 2.08368 -0.00001 0.00000 -0.00019 -0.00019 2.08349 D33 1.58243 -0.00002 0.00000 -0.00007 -0.00007 1.58236 D34 1.48434 0.00001 0.00000 -0.00018 -0.00018 1.48417 D35 1.98507 0.00004 0.00000 -0.00019 -0.00019 1.98489 D36 -2.08110 -0.00003 0.00000 -0.00036 -0.00036 -2.08146 D37 -1.58037 0.00000 0.00000 -0.00037 -0.00037 -1.58074 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001830 0.001800 NO RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-2.326664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210847 -0.882241 0.137338 2 6 0 -0.151006 -1.467372 -0.528989 3 1 0 -1.806221 -1.480137 0.845917 4 1 0 0.207370 -1.070873 -1.491305 5 1 0 0.101146 -2.520627 -0.342919 6 6 0 -1.417213 0.499302 0.096288 7 6 0 -0.568992 1.328729 -0.612384 8 1 0 -2.167190 0.937450 0.774200 9 1 0 -0.637466 2.418636 -0.489832 10 1 0 -0.103011 0.999612 -1.553802 11 6 0 1.248659 0.899663 0.388894 12 6 0 1.452171 -0.467505 0.431742 13 1 0 0.899666 1.432040 1.285660 14 1 0 1.799499 1.515051 -0.338002 15 1 0 2.165250 -0.939583 -0.260422 16 1 0 1.262647 -1.022726 1.361800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381895 0.000000 3 H 1.101832 2.151806 0.000000 4 H 2.167810 1.100771 3.112018 0.000000 5 H 2.153202 1.098885 2.476691 1.852528 0.000000 6 C 1.397475 2.421170 2.152080 2.761372 3.408562 7 C 2.421250 2.828400 3.398103 2.670829 3.916534 8 H 2.152083 3.398010 2.445438 3.847650 4.283877 9 H 3.408504 3.916534 4.283765 3.727382 4.996344 10 H 2.761997 2.671808 3.848212 2.094553 3.728271 11 C 3.047562 2.899039 3.899310 2.915895 3.681131 12 C 2.711152 2.119650 3.437163 2.368902 2.576952 13 H 3.335986 3.578192 3.999497 3.802024 4.348964 14 H 3.877518 3.568725 4.834670 3.248383 4.378485 15 H 3.399931 2.390759 4.157977 2.316378 2.601352 16 H 2.763550 2.402334 3.145363 3.042390 2.549286 6 7 8 9 10 6 C 0.000000 7 C 1.381898 0.000000 8 H 1.101818 2.151732 0.000000 9 H 2.152994 1.098911 2.476236 0.000000 10 H 2.168003 1.100784 3.111960 1.852378 0.000000 11 C 2.711601 2.119083 3.437720 2.576220 2.368769 12 C 3.046410 2.898579 3.897558 3.680448 2.917775 13 H 2.766321 2.402125 3.148304 2.547258 3.042187 14 H 3.401116 2.391601 4.159957 2.603521 2.315900 15 H 3.877071 3.570042 4.833605 4.380124 3.252433 16 H 3.331627 3.575143 3.993914 4.345337 3.802053 11 12 13 14 15 11 C 0.000000 12 C 1.382897 0.000000 13 H 1.099733 2.154695 0.000000 14 H 1.100229 2.154919 1.858190 0.000000 15 H 2.155129 1.100196 3.101076 2.482947 0.000000 16 H 2.154606 1.099635 2.482626 3.101267 1.858282 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 -1.257443 0.694918 -0.286492 2 6 0 -0.388376 1.412971 0.512730 3 1 0 -1.847492 1.217175 -1.056638 4 1 0 -0.092341 1.046290 1.507519 5 1 0 -0.280279 2.497343 0.371303 6 6 0 -1.252717 -0.702548 -0.286992 7 6 0 -0.379165 -1.415414 0.511991 8 1 0 -1.839054 -1.228249 -1.057609 9 1 0 -0.264199 -2.498975 0.369567 10 1 0 -0.086459 -1.048254 1.507602 11 6 0 1.458603 -0.686921 -0.251173 12 6 0 1.453501 0.695965 -0.252975 13 1 0 1.306437 -1.238605 -1.190270 14 1 0 2.005446 -1.233736 0.531425 15 1 0 1.996720 1.249192 0.527591 16 1 0 1.294800 1.243992 -1.193017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764651 3.8579834 2.4540901 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1979942224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000041 -0.000180 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111654846456 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 0.000042869 -0.000029523 -0.000049947 2 6 -0.000023699 0.000035840 0.000036865 3 1 0.000013132 -0.000004351 0.000007628 4 1 -0.000004737 -0.000009481 0.000004363 5 1 -0.000015400 0.000010238 0.000005704 6 6 0.000014976 0.000009879 -0.000066005 7 6 0.000000368 0.000039239 0.000018554 8 1 0.000004645 0.000006475 0.000018887 9 1 0.000000188 -0.000004158 0.000004678 10 1 -0.000003479 -0.000027838 0.000028166 11 6 0.000027978 0.000029136 0.000066490 12 6 -0.000034832 -0.000025246 0.000001275 13 1 -0.000022380 -0.000027442 -0.000061668 14 1 -0.000028361 0.000000444 -0.000011003 15 1 -0.000004974 0.000003489 -0.000008297 16 1 0.000033707 -0.000006701 0.000004310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066490 RMS 0.000026204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073490 RMS 0.000014280 Search for a saddle point. Step number 23 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.21920 0.00670 0.00795 0.01412 0.01839 Eigenvalues --- 0.02036 0.02333 0.02677 0.02792 0.03820 Eigenvalues --- 0.03920 0.04542 0.04625 0.05838 0.06488 Eigenvalues --- 0.06983 0.07209 0.07937 0.08317 0.09008 Eigenvalues --- 0.09441 0.09855 0.10352 0.13329 0.14383 Eigenvalues --- 0.15828 0.17192 0.24996 0.33832 0.37608 Eigenvalues --- 0.39559 0.40082 0.40356 0.41635 0.41812 Eigenvalues --- 0.42190 0.42600 0.43101 0.47737 0.62194 Eigenvalues --- 0.62599 0.87130 Eigenvectors required to have negative eigenvalues: A30 A28 R13 R14 R7 1 -0.30035 -0.28427 -0.27687 0.25786 -0.25101 R8 R1 A27 D19 A29 1 0.21466 0.20415 -0.19327 0.19093 -0.19079 RFO step: Lambda0=7.528144774D-12 Lambda=-2.58212045D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051358 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 -0.00007 0.00000 -0.00011 -0.00011 2.61130 R2 2.08216 0.00000 0.00000 0.00001 0.00001 2.08217 R3 2.64084 0.00001 0.00000 -0.00002 -0.00002 2.64083 R4 5.22235 0.00001 0.00000 0.00156 0.00156 5.22391 R5 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R6 2.07659 -0.00001 0.00000 -0.00001 -0.00001 2.07658 R7 4.53975 -0.00001 0.00000 -0.00005 -0.00005 4.53970 R8 2.61141 -0.00003 0.00000 -0.00003 -0.00003 2.61138 R9 2.08213 0.00001 0.00000 0.00006 0.00006 2.08219 R10 5.22759 -0.00001 0.00000 0.00042 0.00042 5.22801 R11 2.07664 0.00000 0.00000 -0.00003 -0.00003 2.07661 R12 2.08018 -0.00002 0.00000 -0.00004 -0.00004 2.08014 R13 4.53936 -0.00002 0.00000 -0.00010 -0.00010 4.53925 R14 2.61330 0.00002 0.00000 0.00010 0.00010 2.61339 R15 2.07819 -0.00004 0.00000 -0.00019 -0.00019 2.07800 R16 2.07913 -0.00001 0.00000 0.00002 0.00002 2.07915 R17 2.07907 0.00000 0.00000 0.00006 0.00006 2.07913 R18 2.07801 -0.00001 0.00000 -0.00020 -0.00020 2.07781 A1 2.08833 -0.00001 0.00000 0.00004 0.00004 2.08837 A2 2.11495 0.00000 0.00000 -0.00003 -0.00003 2.11492 A3 2.06638 0.00000 0.00000 -0.00011 -0.00011 2.06627 A4 1.74276 -0.00001 0.00000 -0.00065 -0.00065 1.74211 A5 1.76750 0.00001 0.00000 0.00066 0.00066 1.76816 A6 2.11614 0.00000 0.00000 -0.00008 -0.00008 2.11606 A7 2.09461 -0.00001 0.00000 -0.00017 -0.00018 2.09443 A8 2.00266 0.00001 0.00000 0.00010 0.00010 2.00277 A9 2.01509 0.00000 0.00000 0.00020 0.00020 2.01529 A10 1.47978 -0.00001 0.00000 -0.00066 -0.00066 1.47912 A11 2.11506 0.00000 0.00000 0.00007 0.00007 2.11513 A12 2.06641 0.00000 0.00000 -0.00011 -0.00011 2.06630 A13 1.76912 -0.00001 0.00000 -0.00058 -0.00058 1.76854 A14 2.08823 -0.00001 0.00000 -0.00002 -0.00002 2.08821 A15 1.74312 0.00000 0.00000 0.00051 0.00051 1.74363 A16 2.09422 0.00001 0.00000 0.00013 0.00013 2.09435 A17 2.11644 -0.00003 0.00000 -0.00056 -0.00056 2.11588 A18 2.00236 0.00002 0.00000 0.00039 0.00039 2.00274 A19 1.47799 0.00000 0.00000 0.00011 0.00011 1.47810 A20 2.01507 -0.00001 0.00000 -0.00016 -0.00016 2.01491 A21 2.09443 0.00001 0.00000 0.00013 0.00013 2.09456 A22 2.09412 0.00000 0.00000 -0.00004 -0.00004 2.09407 A23 2.01181 0.00000 0.00000 0.00037 0.00037 2.01218 A24 2.09450 -0.00001 0.00000 -0.00033 -0.00033 2.09417 A25 2.09441 -0.00001 0.00000 0.00035 0.00035 2.09476 A26 2.01215 0.00001 0.00000 -0.00010 -0.00010 2.01205 A27 1.32014 -0.00001 0.00000 0.00020 0.00020 1.32034 A28 1.08024 0.00000 0.00000 0.00027 0.00027 1.08051 A29 1.32209 -0.00003 0.00000 -0.00064 -0.00064 1.32145 A30 1.08058 -0.00002 0.00000 -0.00033 -0.00033 1.08026 D1 2.71681 0.00000 0.00000 0.00048 0.00048 2.71729 D2 -0.01159 0.00001 0.00000 0.00088 0.00088 -0.01072 D3 -0.60357 -0.00001 0.00000 -0.00019 -0.00019 -0.60376 D4 2.95122 0.00001 0.00000 0.00021 0.00021 2.95142 D5 0.00037 -0.00001 0.00000 -0.00080 -0.00080 -0.00043 D6 -2.96480 0.00001 0.00000 -0.00045 -0.00045 -2.96525 D7 -1.08148 0.00000 0.00000 -0.00025 -0.00025 -1.08173 D8 2.96537 -0.00001 0.00000 -0.00145 -0.00145 2.96392 D9 0.00020 0.00000 0.00000 -0.00110 -0.00110 -0.00090 D10 1.88352 0.00000 0.00000 -0.00090 -0.00090 1.88262 D11 1.08351 -0.00001 0.00000 -0.00105 -0.00105 1.08246 D12 -1.88166 0.00000 0.00000 -0.00070 -0.00070 -1.88236 D13 0.00166 0.00000 0.00000 -0.00050 -0.00050 0.00117 D14 3.08049 0.00000 0.00000 0.00082 0.00082 3.08131 D15 -1.07710 0.00000 0.00000 0.00069 0.00069 -1.07641 D16 0.23318 0.00002 0.00000 0.00099 0.00099 0.23417 D17 2.23968 0.00002 0.00000 0.00081 0.00081 2.24049 D18 -2.95143 0.00001 0.00000 0.00067 0.00067 -2.95076 D19 0.60453 0.00000 0.00000 0.00070 0.00070 0.60523 D20 0.01157 0.00000 0.00000 0.00031 0.00031 0.01188 D21 -2.71566 -0.00002 0.00000 0.00034 0.00034 -2.71532 D22 1.07406 0.00000 0.00000 0.00024 0.00024 1.07430 D23 -3.08286 0.00000 0.00000 0.00011 0.00011 -3.08274 D24 -2.24339 0.00000 0.00000 0.00006 0.00006 -2.24333 D25 -0.23810 0.00002 0.00000 0.00053 0.00053 -0.23757 D26 -2.69491 -0.00001 0.00000 -0.00084 -0.00084 -2.69574 D27 0.00265 -0.00001 0.00000 -0.00107 -0.00107 0.00158 D28 0.00073 0.00000 0.00000 0.00042 0.00042 0.00115 D29 2.69829 0.00000 0.00000 0.00019 0.00019 2.69848 D30 -1.48398 -0.00001 0.00000 -0.00009 -0.00009 -1.48407 D31 -1.98511 -0.00001 0.00000 -0.00002 -0.00002 -1.98513 D32 2.08349 -0.00003 0.00000 -0.00120 -0.00120 2.08229 D33 1.58236 -0.00002 0.00000 -0.00112 -0.00112 1.58123 D34 1.48417 0.00001 0.00000 0.00016 0.00016 1.48433 D35 1.98489 0.00000 0.00000 0.00020 0.00019 1.98508 D36 -2.08146 0.00001 0.00000 -0.00012 -0.00012 -2.08158 D37 -1.58074 0.00000 0.00000 -0.00009 -0.00009 -1.58083 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001841 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.291184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210849 -0.882061 0.137270 2 6 0 -0.150859 -1.467111 -0.528775 3 1 0 -1.805759 -1.479680 0.846480 4 1 0 0.207311 -1.070872 -1.491269 5 1 0 0.101272 -2.520308 -0.342381 6 6 0 -1.417522 0.499414 0.095755 7 6 0 -0.568960 1.328974 -0.612317 8 1 0 -2.168001 0.937463 0.773225 9 1 0 -0.637348 2.418853 -0.489620 10 1 0 -0.102873 0.999547 -1.553551 11 6 0 1.248722 0.899419 0.389234 12 6 0 1.452281 -0.467804 0.431761 13 1 0 0.899454 1.431607 1.285883 14 1 0 1.798916 1.514845 -0.338131 15 1 0 2.165110 -0.939451 -0.261008 16 1 0 1.263567 -1.023416 1.361625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 H 1.101838 2.151785 0.000000 4 H 2.167710 1.100767 3.112017 0.000000 5 H 2.153040 1.098880 2.476503 1.852580 0.000000 6 C 1.397465 2.421093 2.152006 2.761254 3.408434 7 C 2.421276 2.828406 3.397985 2.671032 3.916510 8 H 2.152033 3.397947 2.445233 3.847525 4.283732 9 H 3.408508 3.916494 4.283563 3.727590 4.996254 10 H 2.761690 2.671493 3.847927 2.094451 3.728000 11 C 3.047400 2.898626 3.898596 2.915969 3.680549 12 C 2.711198 2.119269 3.436672 2.368899 2.576294 13 H 3.335528 3.577528 3.998356 3.801846 4.348100 14 H 3.876835 3.567917 4.833650 3.247902 4.377725 15 H 3.399856 2.390364 4.157666 2.315986 2.600992 16 H 2.764373 2.402306 3.145523 3.042521 2.548578 6 7 8 9 10 6 C 0.000000 7 C 1.381881 0.000000 8 H 1.101850 2.151730 0.000000 9 H 2.153040 1.098894 2.476327 0.000000 10 H 2.167635 1.100763 3.111671 1.852577 0.000000 11 C 2.712009 2.119337 3.438444 2.576494 2.368807 12 C 3.046996 2.898952 3.898438 3.680799 2.917719 13 H 2.766545 2.402069 3.149013 2.547318 3.041993 14 H 3.400711 2.390933 4.159918 2.602991 2.315077 15 H 3.877224 3.569917 4.834077 4.379981 3.251789 16 H 3.333118 3.576079 3.995863 4.346240 3.802340 11 12 13 14 15 11 C 0.000000 12 C 1.382948 0.000000 13 H 1.099633 2.154740 0.000000 14 H 1.100238 2.154945 1.858328 0.000000 15 H 2.155000 1.100229 3.101076 2.482663 0.000000 16 H 2.154776 1.099529 2.483033 3.101377 1.858162 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 -1.254983 0.699167 -0.286462 2 6 0 -0.383309 1.414050 0.512666 3 1 0 -1.842563 1.223379 -1.057175 4 1 0 -0.088909 1.046444 1.507594 5 1 0 -0.271398 2.498005 0.371054 6 6 0 -1.255485 -0.698298 -0.286701 7 6 0 -0.384067 -1.414356 0.511725 8 1 0 -1.844134 -1.221854 -1.057061 9 1 0 -0.272760 -2.498248 0.369052 10 1 0 -0.090103 -1.048007 1.507242 11 6 0 1.456287 -0.691673 -0.251438 12 6 0 1.455994 0.691274 -0.252751 13 1 0 1.301980 -1.242571 -1.190530 14 1 0 2.000464 -1.240627 0.531534 15 1 0 2.000805 1.242034 0.528497 16 1 0 1.300003 1.240461 -1.192445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767358 3.8578525 2.4539505 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986140356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000060 0.000008 0.001719 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111654803148 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.000007707 0.000018654 0.000005059 2 6 0.000009219 -0.000029980 0.000009711 3 1 -0.000009313 -0.000015090 -0.000020273 4 1 0.000001128 -0.000012959 -0.000003503 5 1 -0.000002450 -0.000004461 -0.000005960 6 6 -0.000005017 0.000046723 0.000027753 7 6 -0.000040906 -0.000017316 -0.000016706 8 1 0.000018588 0.000004559 0.000014915 9 1 0.000001017 -0.000006878 -0.000006705 10 1 0.000028855 0.000009288 0.000004581 11 6 -0.000005307 -0.000054813 -0.000001016 12 6 -0.000007039 0.000071955 -0.000094966 13 1 -0.000011086 0.000002439 -0.000012339 14 1 0.000004135 0.000003999 0.000029071 15 1 0.000005307 0.000000710 0.000006318 16 1 0.000005162 -0.000016830 0.000064061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094966 RMS 0.000025922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069452 RMS 0.000014916 Search for a saddle point. Step number 24 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.21894 0.00501 0.00818 0.01503 0.01732 Eigenvalues --- 0.02034 0.02517 0.02683 0.02807 0.03785 Eigenvalues --- 0.03877 0.04549 0.04627 0.05862 0.06476 Eigenvalues --- 0.06971 0.07234 0.07916 0.08302 0.09015 Eigenvalues --- 0.09457 0.09893 0.10334 0.13402 0.14393 Eigenvalues --- 0.15842 0.17210 0.25047 0.33838 0.37631 Eigenvalues --- 0.39564 0.40088 0.40387 0.41636 0.41813 Eigenvalues --- 0.42192 0.42601 0.43103 0.47764 0.62356 Eigenvalues --- 0.62607 0.87175 Eigenvectors required to have negative eigenvalues: A30 A28 R13 R14 R7 1 -0.30448 -0.28572 -0.26658 0.25847 -0.24507 R8 R1 A27 A29 D19 1 0.21376 0.20262 -0.19454 -0.19078 0.18398 RFO step: Lambda0=7.114474634D-09 Lambda=-1.44318182D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027407 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 0.00002 0.00000 0.00005 0.00005 2.61135 R2 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 R3 2.64083 0.00003 0.00000 0.00000 0.00000 2.64083 R4 5.22391 0.00000 0.00000 -0.00047 -0.00047 5.22344 R5 2.08015 0.00000 0.00000 0.00001 0.00001 2.08015 R6 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R7 4.53970 0.00001 0.00000 -0.00031 -0.00031 4.53939 R8 2.61138 0.00000 0.00000 -0.00001 -0.00001 2.61137 R9 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08219 R10 5.22801 -0.00002 0.00000 -0.00072 -0.00072 5.22730 R11 2.07661 -0.00001 0.00000 0.00000 0.00000 2.07661 R12 2.08014 0.00001 0.00000 0.00001 0.00001 2.08015 R13 4.53925 0.00000 0.00000 0.00038 0.00038 4.53963 R14 2.61339 -0.00004 0.00000 -0.00001 -0.00001 2.61338 R15 2.07800 0.00000 0.00000 0.00003 0.00003 2.07804 R16 2.07915 -0.00001 0.00000 -0.00003 -0.00003 2.07912 R17 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R18 2.07781 0.00007 0.00000 0.00015 0.00015 2.07795 A1 2.08837 -0.00003 0.00000 -0.00014 -0.00014 2.08824 A2 2.11492 0.00003 0.00000 0.00007 0.00007 2.11498 A3 2.06627 0.00000 0.00000 0.00010 0.00010 2.06637 A4 1.74211 0.00001 0.00000 0.00008 0.00008 1.74219 A5 1.76816 -0.00001 0.00000 0.00002 0.00002 1.76819 A6 2.11606 -0.00001 0.00000 0.00002 0.00002 2.11608 A7 2.09443 0.00001 0.00000 0.00000 0.00000 2.09443 A8 2.00277 -0.00001 0.00000 -0.00005 -0.00005 2.00271 A9 2.01529 -0.00001 0.00000 0.00004 0.00004 2.01533 A10 1.47912 0.00002 0.00000 0.00017 0.00017 1.47928 A11 2.11513 -0.00001 0.00000 -0.00007 -0.00007 2.11506 A12 2.06630 0.00000 0.00000 0.00005 0.00005 2.06635 A13 1.76854 0.00000 0.00000 -0.00005 -0.00005 1.76849 A14 2.08821 0.00000 0.00000 0.00001 0.00001 2.08822 A15 1.74363 -0.00001 0.00000 -0.00039 -0.00039 1.74324 A16 2.09435 -0.00001 0.00000 -0.00011 -0.00011 2.09424 A17 2.11588 0.00003 0.00000 0.00036 0.00036 2.11624 A18 2.00274 -0.00001 0.00000 -0.00015 -0.00015 2.00260 A19 1.47810 0.00000 0.00000 0.00020 0.00020 1.47830 A20 2.01491 -0.00001 0.00000 -0.00003 -0.00003 2.01488 A21 2.09456 0.00002 0.00000 -0.00001 -0.00001 2.09455 A22 2.09407 0.00000 0.00000 0.00007 0.00007 2.09415 A23 2.01218 -0.00003 0.00000 -0.00025 -0.00025 2.01192 A24 2.09417 0.00002 0.00000 0.00009 0.00009 2.09426 A25 2.09476 -0.00003 0.00000 -0.00024 -0.00024 2.09452 A26 2.01205 0.00001 0.00000 0.00005 0.00005 2.01210 A27 1.32034 0.00001 0.00000 0.00000 0.00000 1.32034 A28 1.08051 0.00000 0.00000 -0.00022 -0.00022 1.08030 A29 1.32145 0.00001 0.00000 0.00002 0.00002 1.32147 A30 1.08026 0.00002 0.00000 0.00005 0.00005 1.08031 D1 2.71729 -0.00001 0.00000 -0.00020 -0.00020 2.71709 D2 -0.01072 -0.00001 0.00000 -0.00008 -0.00008 -0.01079 D3 -0.60376 -0.00001 0.00000 0.00003 0.00003 -0.60373 D4 2.95142 0.00000 0.00000 0.00015 0.00015 2.95157 D5 -0.00043 0.00001 0.00000 0.00015 0.00015 -0.00028 D6 -2.96525 0.00001 0.00000 0.00020 0.00020 -2.96505 D7 -1.08173 0.00000 0.00000 -0.00027 -0.00027 -1.08200 D8 2.96392 0.00001 0.00000 0.00035 0.00035 2.96427 D9 -0.00090 0.00001 0.00000 0.00040 0.00040 -0.00050 D10 1.88262 0.00000 0.00000 -0.00008 -0.00008 1.88255 D11 1.08246 0.00000 0.00000 0.00020 0.00020 1.08266 D12 -1.88236 0.00000 0.00000 0.00026 0.00026 -1.88210 D13 0.00117 -0.00001 0.00000 -0.00022 -0.00022 0.00094 D14 3.08131 0.00000 0.00000 -0.00008 -0.00008 3.08123 D15 -1.07641 0.00000 0.00000 0.00006 0.00006 -1.07635 D16 0.23417 0.00002 0.00000 0.00011 0.00011 0.23428 D17 2.24049 0.00002 0.00000 0.00014 0.00014 2.24063 D18 -2.95076 0.00000 0.00000 -0.00020 -0.00020 -2.95096 D19 0.60523 -0.00002 0.00000 -0.00046 -0.00046 0.60477 D20 0.01188 0.00000 0.00000 -0.00025 -0.00025 0.01163 D21 -2.71532 -0.00002 0.00000 -0.00051 -0.00051 -2.71583 D22 1.07430 0.00001 0.00000 0.00032 0.00032 1.07462 D23 -3.08274 0.00001 0.00000 0.00022 0.00022 -3.08252 D24 -2.24333 0.00001 0.00000 0.00029 0.00029 -2.24304 D25 -0.23757 0.00000 0.00000 0.00022 0.00022 -0.23735 D26 -2.69574 0.00001 0.00000 0.00019 0.00019 -2.69555 D27 0.00158 -0.00001 0.00000 -0.00005 -0.00005 0.00153 D28 0.00115 0.00000 0.00000 -0.00035 -0.00035 0.00080 D29 2.69848 -0.00002 0.00000 -0.00060 -0.00060 2.69788 D30 -1.48407 0.00000 0.00000 -0.00006 -0.00006 -1.48414 D31 -1.98513 0.00000 0.00000 -0.00006 -0.00006 -1.98519 D32 2.08229 0.00000 0.00000 0.00039 0.00039 2.08268 D33 1.58123 0.00001 0.00000 0.00039 0.00039 1.58162 D34 1.48433 0.00000 0.00000 -0.00009 -0.00009 1.48423 D35 1.98508 0.00001 0.00000 -0.00001 -0.00001 1.98507 D36 -2.08158 -0.00001 0.00000 -0.00031 -0.00031 -2.08189 D37 -1.58083 0.00000 0.00000 -0.00023 -0.00023 -1.58106 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-6.860159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3975 -DE/DX = 0.0 ! ! R4 R(1,16) 2.7644 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1008 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,16) 2.4023 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R10 R(6,13) 2.7665 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R12 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R13 R(7,13) 2.4021 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1002 -DE/DX = 0.0 ! ! R17 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0995 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 119.655 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.1759 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.3886 -DE/DX = 0.0 ! ! A4 A(3,1,16) 99.8155 -DE/DX = 0.0 ! ! A5 A(6,1,16) 101.3082 -DE/DX = 0.0 ! ! A6 A(1,2,4) 121.2414 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.002 -DE/DX = 0.0 ! ! A8 A(4,2,5) 114.75 -DE/DX = 0.0 ! ! A9 A(4,2,16) 115.4676 -DE/DX = 0.0 ! ! A10 A(5,2,16) 84.7471 -DE/DX = 0.0 ! ! A11 A(1,6,7) 121.1882 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.3901 -DE/DX = 0.0 ! ! A13 A(1,6,13) 101.3299 -DE/DX = 0.0 ! ! A14 A(7,6,8) 119.6455 -DE/DX = 0.0 ! ! A15 A(8,6,13) 99.9024 -DE/DX = 0.0 ! ! A16 A(6,7,9) 119.9974 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.2309 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.7488 -DE/DX = 0.0 ! ! A19 A(9,7,13) 84.6888 -DE/DX = 0.0 ! ! A20 A(10,7,13) 115.4456 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.0094 -DE/DX = 0.0 ! ! A22 A(12,11,14) 119.9815 -DE/DX = 0.0 ! ! A23 A(13,11,14) 115.2892 -DE/DX = 0.0 ! ! A24 A(11,12,15) 119.9873 -DE/DX = 0.0 ! ! A25 A(11,12,16) 120.0209 -DE/DX = 0.0 ! ! A26 A(15,12,16) 115.2822 -DE/DX = 0.0 ! ! A27 A(6,13,11) 75.6501 -DE/DX = 0.0 ! ! A28 A(7,13,11) 61.9088 -DE/DX = 0.0 ! ! A29 A(1,16,12) 75.7134 -DE/DX = 0.0 ! ! A30 A(2,16,12) 61.8942 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 155.6891 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -0.614 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -34.5928 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 169.1042 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0247 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -169.8964 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -61.9784 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 169.82 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -0.0516 -DE/DX = 0.0 ! ! D10 D(3,1,6,13) 107.8664 -DE/DX = 0.0 ! ! D11 D(16,1,6,7) 62.0205 -DE/DX = 0.0 ! ! D12 D(16,1,6,8) -107.8512 -DE/DX = 0.0 ! ! D13 D(16,1,6,13) 0.0669 -DE/DX = 0.0 ! ! D14 D(3,1,16,12) 176.5459 -DE/DX = 0.0 ! ! D15 D(6,1,16,12) -61.6739 -DE/DX = 0.0 ! ! D16 D(4,2,16,12) 13.4169 -DE/DX = 0.0 ! ! D17 D(5,2,16,12) 128.3707 -DE/DX = 0.0 ! ! D18 D(1,6,7,9) -169.066 -DE/DX = 0.0 ! ! D19 D(1,6,7,10) 34.6771 -DE/DX = 0.0 ! ! D20 D(8,6,7,9) 0.6805 -DE/DX = 0.0 ! ! D21 D(8,6,7,10) -155.5764 -DE/DX = 0.0 ! ! D22 D(1,6,13,11) 61.5531 -DE/DX = 0.0 ! ! D23 D(8,6,13,11) -176.6282 -DE/DX = 0.0 ! ! D24 D(9,7,13,11) -128.5332 -DE/DX = 0.0 ! ! D25 D(10,7,13,11) -13.6115 -DE/DX = 0.0 ! ! D26 D(13,11,12,15) -154.4548 -DE/DX = 0.0 ! ! D27 D(13,11,12,16) 0.0905 -DE/DX = 0.0 ! ! D28 D(14,11,12,15) 0.0661 -DE/DX = 0.0 ! ! D29 D(14,11,12,16) 154.6114 -DE/DX = 0.0 ! ! D30 D(12,11,13,6) -85.0312 -DE/DX = 0.0 ! ! D31 D(12,11,13,7) -113.7396 -DE/DX = 0.0 ! ! D32 D(14,11,13,6) 119.3065 -DE/DX = 0.0 ! ! D33 D(14,11,13,7) 90.5981 -DE/DX = 0.0 ! ! D34 D(11,12,16,1) 85.0457 -DE/DX = 0.0 ! ! D35 D(11,12,16,2) 113.7368 -DE/DX = 0.0 ! ! D36 D(15,12,16,1) -119.2658 -DE/DX = 0.0 ! ! D37 D(15,12,16,2) -90.5748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210849 -0.882061 0.137270 2 6 0 -0.150859 -1.467111 -0.528775 3 1 0 -1.805759 -1.479680 0.846480 4 1 0 0.207311 -1.070872 -1.491269 5 1 0 0.101272 -2.520308 -0.342381 6 6 0 -1.417522 0.499414 0.095755 7 6 0 -0.568960 1.328974 -0.612317 8 1 0 -2.168001 0.937463 0.773225 9 1 0 -0.637348 2.418853 -0.489620 10 1 0 -0.102873 0.999547 -1.553551 11 6 0 1.248722 0.899419 0.389234 12 6 0 1.452281 -0.467804 0.431761 13 1 0 0.899454 1.431607 1.285883 14 1 0 1.798916 1.514845 -0.338131 15 1 0 2.165110 -0.939451 -0.261008 16 1 0 1.263567 -1.023416 1.361625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 H 1.101838 2.151785 0.000000 4 H 2.167710 1.100767 3.112017 0.000000 5 H 2.153040 1.098880 2.476503 1.852580 0.000000 6 C 1.397465 2.421093 2.152006 2.761254 3.408434 7 C 2.421276 2.828406 3.397985 2.671032 3.916510 8 H 2.152033 3.397947 2.445233 3.847525 4.283732 9 H 3.408508 3.916494 4.283563 3.727590 4.996254 10 H 2.761690 2.671493 3.847927 2.094451 3.728000 11 C 3.047400 2.898626 3.898596 2.915969 3.680549 12 C 2.711198 2.119269 3.436672 2.368899 2.576294 13 H 3.335528 3.577528 3.998356 3.801846 4.348100 14 H 3.876835 3.567917 4.833650 3.247902 4.377725 15 H 3.399856 2.390364 4.157666 2.315986 2.600992 16 H 2.764373 2.402306 3.145523 3.042521 2.548578 6 7 8 9 10 6 C 0.000000 7 C 1.381881 0.000000 8 H 1.101850 2.151730 0.000000 9 H 2.153040 1.098894 2.476327 0.000000 10 H 2.167635 1.100763 3.111671 1.852577 0.000000 11 C 2.712009 2.119337 3.438444 2.576494 2.368807 12 C 3.046996 2.898952 3.898438 3.680799 2.917719 13 H 2.766545 2.402069 3.149013 2.547318 3.041993 14 H 3.400711 2.390933 4.159918 2.602991 2.315077 15 H 3.877224 3.569917 4.834077 4.379981 3.251789 16 H 3.333118 3.576079 3.995863 4.346240 3.802340 11 12 13 14 15 11 C 0.000000 12 C 1.382948 0.000000 13 H 1.099633 2.154740 0.000000 14 H 1.100238 2.154945 1.858328 0.000000 15 H 2.155000 1.100229 3.101076 2.482663 0.000000 16 H 2.154776 1.099529 2.483033 3.101377 1.858162 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 -1.254983 0.699167 -0.286462 2 6 0 -0.383309 1.414050 0.512666 3 1 0 -1.842563 1.223379 -1.057175 4 1 0 -0.088909 1.046444 1.507594 5 1 0 -0.271398 2.498005 0.371054 6 6 0 -1.255485 -0.698298 -0.286701 7 6 0 -0.384067 -1.414356 0.511725 8 1 0 -1.844134 -1.221854 -1.057061 9 1 0 -0.272760 -2.498248 0.369052 10 1 0 -0.090103 -1.048007 1.507242 11 6 0 1.456287 -0.691673 -0.251438 12 6 0 1.455994 0.691274 -0.252751 13 1 0 1.301980 -1.242571 -1.190530 14 1 0 2.000464 -1.240627 0.531534 15 1 0 2.000805 1.242034 0.528497 16 1 0 1.300003 1.240461 -1.192445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767358 3.8578525 2.4539505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42477 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20524 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169170 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878526 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890064 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897606 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165177 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878556 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890084 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212146 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212107 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.891964 0.000000 0.000000 0.000000 14 H 0.000000 0.895401 0.000000 0.000000 15 H 0.000000 0.000000 0.895361 0.000000 16 H 0.000000 0.000000 0.000000 0.891990 Mulliken charges: 1 1 C -0.165075 2 C -0.169170 3 H 0.121474 4 H 0.109936 5 H 0.102394 6 C -0.165177 7 C -0.169161 8 H 0.121444 9 H 0.102387 10 H 0.109916 11 C -0.212146 12 C -0.212107 13 H 0.108036 14 H 0.104599 15 H 0.104639 16 H 0.108010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043601 2 C 0.043160 6 C -0.043733 7 C 0.043142 11 C 0.000489 12 C 0.000542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0004 Z= 0.1266 Tot= 0.5604 N-N= 1.421986140356D+02 E-N=-2.403648797346D+02 KE=-2.140085548167D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RAM1|ZDO|C6H10|YW10612|23-Feb-2016| 0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Re quired||0,1|C,-1.2108492093,-0.8820605918,0.1372701813|C,-0.1508592007 ,-1.4671111312,-0.5287746403|H,-1.8057594644,-1.4796802702,0.846480489 7|H,0.2073108418,-1.0708715053,-1.4912689476|H,0.1012722587,-2.5203079 908,-0.3423813182|C,-1.4175223146,0.4994137501,0.0957545597|C,-0.56895 96505,1.3289739348,-0.6123168434|H,-2.1680014953,0.9374626062,0.773225 3182|H,-0.6373476099,2.4188531382,-0.4896199015|H,-0.1028731825,0.9995 472632,-1.5535506628|C,1.2487222908,0.8994193578,0.3892341318|C,1.4522 809834,-0.4678041263,0.4317608841|H,0.8994539625,1.4316067894,1.285883 4493|H,1.7989161807,1.5148454249,-0.3381311214|H,2.1651102334,-0.93945 05141,-0.2610076589|H,1.2635669457,-1.0234164949,1.3616247002||Version =EM64W-G09RevD.01|State=1-A|HF=0.1116548|RMSD=5.767e-009|RMSF=2.592e-0 05|Dipole=0.2169496,0.0315052,-0.0234047|PG=C01 [X(C6H10)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 11:09:03 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2108492093,-0.8820605918,0.1372701813 C,0,-0.1508592007,-1.4671111312,-0.5287746403 H,0,-1.8057594644,-1.4796802702,0.8464804897 H,0,0.2073108418,-1.0708715053,-1.4912689476 H,0,0.1012722587,-2.5203079908,-0.3423813182 C,0,-1.4175223146,0.4994137501,0.0957545597 C,0,-0.5689596505,1.3289739348,-0.6123168434 H,0,-2.1680014953,0.9374626062,0.7732253182 H,0,-0.6373476099,2.4188531382,-0.4896199015 H,0,-0.1028731825,0.9995472632,-1.5535506628 C,0,1.2487222908,0.8994193578,0.3892341318 C,0,1.4522809834,-0.4678041263,0.4317608841 H,0,0.8994539625,1.4316067894,1.2858834493 H,0,1.7989161807,1.5148454249,-0.3381311214 H,0,2.1651102334,-0.9394505141,-0.2610076589 H,0,1.2635669457,-1.0234164949,1.3616247002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3975 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.7644 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.4023 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.7665 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.4021 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.655 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.1759 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.3886 calculate D2E/DX2 analytically ! ! A4 A(3,1,16) 99.8155 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 101.3082 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 121.2414 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.002 calculate D2E/DX2 analytically ! ! A8 A(4,2,5) 114.75 calculate D2E/DX2 analytically ! ! A9 A(4,2,16) 115.4676 calculate D2E/DX2 analytically ! ! A10 A(5,2,16) 84.7471 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.1882 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.3901 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 101.3299 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 119.6455 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 99.9024 calculate D2E/DX2 analytically ! ! A16 A(6,7,9) 119.9974 calculate D2E/DX2 analytically ! ! A17 A(6,7,10) 121.2309 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 114.7488 calculate D2E/DX2 analytically ! ! A19 A(9,7,13) 84.6888 calculate D2E/DX2 analytically ! ! A20 A(10,7,13) 115.4456 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.0094 calculate D2E/DX2 analytically ! ! A22 A(12,11,14) 119.9815 calculate D2E/DX2 analytically ! ! A23 A(13,11,14) 115.2892 calculate D2E/DX2 analytically ! ! A24 A(11,12,15) 119.9873 calculate D2E/DX2 analytically ! ! A25 A(11,12,16) 120.0209 calculate D2E/DX2 analytically ! ! A26 A(15,12,16) 115.2822 calculate D2E/DX2 analytically ! ! A27 A(6,13,11) 75.6501 calculate D2E/DX2 analytically ! ! A28 A(7,13,11) 61.9088 calculate D2E/DX2 analytically ! ! A29 A(1,16,12) 75.7134 calculate D2E/DX2 analytically ! ! A30 A(2,16,12) 61.8942 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 155.6891 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -0.614 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -34.5928 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 169.1042 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.0247 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -169.8964 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -61.9784 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) 169.82 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) -0.0516 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,13) 107.8664 calculate D2E/DX2 analytically ! ! D11 D(16,1,6,7) 62.0205 calculate D2E/DX2 analytically ! ! D12 D(16,1,6,8) -107.8512 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,13) 0.0669 calculate D2E/DX2 analytically ! ! D14 D(3,1,16,12) 176.5459 calculate D2E/DX2 analytically ! ! D15 D(6,1,16,12) -61.6739 calculate D2E/DX2 analytically ! ! D16 D(4,2,16,12) 13.4169 calculate D2E/DX2 analytically ! ! D17 D(5,2,16,12) 128.3707 calculate D2E/DX2 analytically ! ! D18 D(1,6,7,9) -169.066 calculate D2E/DX2 analytically ! ! D19 D(1,6,7,10) 34.6771 calculate D2E/DX2 analytically ! ! D20 D(8,6,7,9) 0.6805 calculate D2E/DX2 analytically ! ! D21 D(8,6,7,10) -155.5764 calculate D2E/DX2 analytically ! ! D22 D(1,6,13,11) 61.5531 calculate D2E/DX2 analytically ! ! D23 D(8,6,13,11) -176.6282 calculate D2E/DX2 analytically ! ! D24 D(9,7,13,11) -128.5332 calculate D2E/DX2 analytically ! ! D25 D(10,7,13,11) -13.6115 calculate D2E/DX2 analytically ! ! D26 D(13,11,12,15) -154.4548 calculate D2E/DX2 analytically ! ! D27 D(13,11,12,16) 0.0905 calculate D2E/DX2 analytically ! ! D28 D(14,11,12,15) 0.0661 calculate D2E/DX2 analytically ! ! D29 D(14,11,12,16) 154.6114 calculate D2E/DX2 analytically ! ! D30 D(12,11,13,6) -85.0312 calculate D2E/DX2 analytically ! ! D31 D(12,11,13,7) -113.7396 calculate D2E/DX2 analytically ! ! D32 D(14,11,13,6) 119.3065 calculate D2E/DX2 analytically ! ! D33 D(14,11,13,7) 90.5981 calculate D2E/DX2 analytically ! ! D34 D(11,12,16,1) 85.0457 calculate D2E/DX2 analytically ! ! D35 D(11,12,16,2) 113.7368 calculate D2E/DX2 analytically ! ! D36 D(15,12,16,1) -119.2658 calculate D2E/DX2 analytically ! ! D37 D(15,12,16,2) -90.5748 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210849 -0.882061 0.137270 2 6 0 -0.150859 -1.467111 -0.528775 3 1 0 -1.805759 -1.479680 0.846480 4 1 0 0.207311 -1.070872 -1.491269 5 1 0 0.101272 -2.520308 -0.342381 6 6 0 -1.417522 0.499414 0.095755 7 6 0 -0.568960 1.328974 -0.612317 8 1 0 -2.168001 0.937463 0.773225 9 1 0 -0.637348 2.418853 -0.489620 10 1 0 -0.102873 0.999547 -1.553551 11 6 0 1.248722 0.899419 0.389234 12 6 0 1.452281 -0.467804 0.431761 13 1 0 0.899454 1.431607 1.285883 14 1 0 1.798916 1.514845 -0.338131 15 1 0 2.165110 -0.939451 -0.261008 16 1 0 1.263567 -1.023416 1.361625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 H 1.101838 2.151785 0.000000 4 H 2.167710 1.100767 3.112017 0.000000 5 H 2.153040 1.098880 2.476503 1.852580 0.000000 6 C 1.397465 2.421093 2.152006 2.761254 3.408434 7 C 2.421276 2.828406 3.397985 2.671032 3.916510 8 H 2.152033 3.397947 2.445233 3.847525 4.283732 9 H 3.408508 3.916494 4.283563 3.727590 4.996254 10 H 2.761690 2.671493 3.847927 2.094451 3.728000 11 C 3.047400 2.898626 3.898596 2.915969 3.680549 12 C 2.711198 2.119269 3.436672 2.368899 2.576294 13 H 3.335528 3.577528 3.998356 3.801846 4.348100 14 H 3.876835 3.567917 4.833650 3.247902 4.377725 15 H 3.399856 2.390364 4.157666 2.315986 2.600992 16 H 2.764373 2.402306 3.145523 3.042521 2.548578 6 7 8 9 10 6 C 0.000000 7 C 1.381881 0.000000 8 H 1.101850 2.151730 0.000000 9 H 2.153040 1.098894 2.476327 0.000000 10 H 2.167635 1.100763 3.111671 1.852577 0.000000 11 C 2.712009 2.119337 3.438444 2.576494 2.368807 12 C 3.046996 2.898952 3.898438 3.680799 2.917719 13 H 2.766545 2.402069 3.149013 2.547318 3.041993 14 H 3.400711 2.390933 4.159918 2.602991 2.315077 15 H 3.877224 3.569917 4.834077 4.379981 3.251789 16 H 3.333118 3.576079 3.995863 4.346240 3.802340 11 12 13 14 15 11 C 0.000000 12 C 1.382948 0.000000 13 H 1.099633 2.154740 0.000000 14 H 1.100238 2.154945 1.858328 0.000000 15 H 2.155000 1.100229 3.101076 2.482663 0.000000 16 H 2.154776 1.099529 2.483033 3.101377 1.858162 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 -1.254983 0.699167 -0.286462 2 6 0 -0.383309 1.414050 0.512666 3 1 0 -1.842563 1.223379 -1.057175 4 1 0 -0.088909 1.046444 1.507594 5 1 0 -0.271398 2.498005 0.371054 6 6 0 -1.255485 -0.698298 -0.286701 7 6 0 -0.384067 -1.414356 0.511725 8 1 0 -1.844134 -1.221854 -1.057061 9 1 0 -0.272760 -2.498248 0.369052 10 1 0 -0.090103 -1.048007 1.507242 11 6 0 1.456287 -0.691673 -0.251438 12 6 0 1.455994 0.691274 -0.252751 13 1 0 1.301980 -1.242571 -1.190530 14 1 0 2.000464 -1.240627 0.531534 15 1 0 2.000805 1.242034 0.528497 16 1 0 1.300003 1.240461 -1.192445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767358 3.8578525 2.4539505 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986140356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "C:\G09W\Scratch\guess ts symmetrisized clean cyclo but and ethylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.111654803148 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.18D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.09D-08 Max=2.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.59D-09 Max=4.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46892 -0.45568 -0.43860 -0.42477 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20524 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169170 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878526 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890064 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897606 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165177 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878556 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890084 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212146 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212107 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.891964 0.000000 0.000000 0.000000 14 H 0.000000 0.895401 0.000000 0.000000 15 H 0.000000 0.000000 0.895361 0.000000 16 H 0.000000 0.000000 0.000000 0.891990 Mulliken charges: 1 1 C -0.165075 2 C -0.169170 3 H 0.121474 4 H 0.109936 5 H 0.102394 6 C -0.165177 7 C -0.169161 8 H 0.121444 9 H 0.102387 10 H 0.109916 11 C -0.212146 12 C -0.212107 13 H 0.108036 14 H 0.104599 15 H 0.104639 16 H 0.108010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043601 2 C 0.043160 6 C -0.043733 7 C 0.043142 11 C 0.000489 12 C 0.000542 APT charges: 1 1 C -0.168902 2 C -0.032898 3 H 0.101549 4 H 0.044905 5 H 0.067350 6 C -0.168947 7 C -0.032785 8 H 0.101519 9 H 0.067320 10 H 0.044869 11 C -0.129151 12 C -0.129042 13 H 0.052510 14 H 0.064562 15 H 0.064670 16 H 0.052433 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067354 2 C 0.079357 6 C -0.067428 7 C 0.079404 11 C -0.012079 12 C -0.011939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0004 Z= 0.1266 Tot= 0.5604 N-N= 1.421986140356D+02 E-N=-2.403648797319D+02 KE=-2.140085548260D+01 Exact polarizability: 66.770 0.002 74.358 8.392 0.001 41.024 Approx polarizability: 55.356 -0.001 63.268 7.299 -0.003 28.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1817 -2.3763 -0.7838 -0.0539 -0.0026 0.0740 Low frequencies --- 2.1289 147.2483 246.6647 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3294943 1.4042689 1.2375063 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.1817 147.2483 246.6646 Red. masses -- 6.2255 1.9525 4.8559 Frc consts -- 3.3536 0.0249 0.1741 IR Inten -- 5.6268 0.2688 0.3401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 3 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 4 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 5 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.02 0.23 -0.03 12 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 13 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 14 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 15 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 16 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 4 5 6 A A A Frequencies -- 272.3304 389.6909 422.0776 Red. masses -- 2.8229 2.8257 2.0646 Frc consts -- 0.1233 0.2528 0.2167 IR Inten -- 0.4648 0.0433 2.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.09 0.10 0.00 0.06 -0.11 -0.03 0.12 2 6 -0.03 -0.03 0.15 -0.01 0.24 -0.05 0.04 0.00 -0.05 3 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 4 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 5 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 6 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 7 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 8 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 12 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 13 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 14 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 15 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 16 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 7 8 9 A A A Frequencies -- 506.0484 629.6346 685.3538 Red. masses -- 3.5566 2.0822 1.0990 Frc consts -- 0.5366 0.4863 0.3041 IR Inten -- 0.8487 0.5513 1.2922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 2 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 3 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 4 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 5 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 6 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 6 -0.13 0.00 0.08 -0.01 0.07 -0.07 0.00 0.00 0.01 8 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 9 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 11 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 13 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 14 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 15 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 16 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.5200 816.7769 876.2897 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2789 0.3650 0.3636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 3 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 4 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 5 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 6 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 7 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 9 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 11 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 12 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 13 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 14 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 15 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 16 1 -0.01 -0.01 -0.02 0.04 -0.01 -0.03 -0.09 0.42 0.26 13 14 15 A A A Frequencies -- 916.1703 923.2465 938.4278 Red. masses -- 1.2156 1.1517 1.0718 Frc consts -- 0.6012 0.5784 0.5561 IR Inten -- 2.3088 29.1989 0.9454 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 2 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 3 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 4 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.03 5 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 7 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 8 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 0.01 -0.02 0.03 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.05 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 12 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 14 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 15 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 16 17 18 A A A Frequencies -- 984.3629 992.5590 1046.3721 Red. masses -- 1.4584 1.2843 1.0832 Frc consts -- 0.8326 0.7455 0.6987 IR Inten -- 4.6420 2.4829 1.3737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 3 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 4 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 5 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 7 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 8 1 -0.49 -0.04 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 10 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.06 0.17 15 1 0.01 -0.02 0.00 0.12 -0.03 -0.05 0.32 -0.07 -0.17 16 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5138 1100.5696 1101.0620 Red. masses -- 1.5743 1.2071 1.3604 Frc consts -- 1.0990 0.8614 0.9717 IR Inten -- 0.1025 35.2477 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 2 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 3 1 0.01 -0.21 -0.02 0.01 -0.04 -0.01 0.00 -0.14 -0.04 4 1 -0.37 -0.22 -0.02 -0.34 0.06 0.11 0.23 -0.18 -0.14 5 1 0.21 0.11 0.36 -0.27 0.04 0.12 0.38 0.00 0.02 6 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 7 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 8 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 9 1 -0.21 0.11 -0.36 -0.26 -0.04 0.12 -0.39 0.00 -0.01 10 1 0.37 -0.22 0.02 -0.33 -0.05 0.10 -0.25 -0.19 0.15 11 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 12 6 0.04 -0.01 -0.01 0.05 0.00 -0.02 -0.08 0.01 0.02 13 1 0.20 0.01 -0.04 -0.34 -0.11 0.11 -0.31 -0.04 0.08 14 1 0.12 0.04 -0.06 -0.30 -0.09 0.15 -0.28 -0.10 0.14 15 1 -0.12 0.04 0.06 -0.32 0.09 0.16 0.27 -0.10 -0.13 16 1 -0.20 0.01 0.04 -0.36 0.11 0.11 0.29 -0.04 -0.07 22 23 24 A A A Frequencies -- 1170.6246 1208.3420 1268.0070 Red. masses -- 1.4781 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0808 0.2402 0.4088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 3 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 4 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 5 1 -0.02 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 8 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 9 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 14 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 15 1 0.13 -0.46 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 16 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6769 1370.8662 1393.0488 Red. masses -- 1.1960 1.2494 1.1026 Frc consts -- 1.2912 1.3834 1.2607 IR Inten -- 0.0216 0.4077 0.7320 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 3 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 4 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 5 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.02 0.40 6 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 7 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 8 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 9 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.21 0.03 -0.40 10 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 11 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 12 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 13 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.10 14 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 15 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 16 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.10 28 29 30 A A A Frequencies -- 1395.5588 1484.0927 1540.5568 Red. masses -- 1.1157 1.8385 3.7964 Frc consts -- 1.2802 2.3858 5.3085 IR Inten -- 0.2914 0.9733 3.6790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 2 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 3 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 4 1 0.08 0.18 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 5 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 6 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 7 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 8 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 9 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 10 1 -0.08 0.18 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 15 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 16 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.7232 1720.4108 3144.7787 Red. masses -- 6.6525 8.8674 1.0978 Frc consts -- 11.1909 15.4637 6.3965 IR Inten -- 3.8891 0.0620 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 4 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 5 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 6 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 8 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.05 0.07 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 11 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 12 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 13 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 14 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.35 15 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 16 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.23 -0.37 34 35 36 A A A Frequencies -- 3149.2002 3150.6793 3174.2641 Red. masses -- 1.0938 1.0914 1.1082 Frc consts -- 6.3911 6.3835 6.5788 IR Inten -- 3.0379 0.7929 7.7481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 3 1 -0.14 0.12 -0.18 -0.19 0.17 -0.24 0.04 -0.04 0.05 4 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 5 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 8 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.03 0.03 0.04 9 1 -0.04 0.31 0.02 0.04 -0.27 -0.02 0.01 -0.05 -0.01 10 1 0.16 0.18 0.53 -0.13 -0.15 -0.45 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 12 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 13 1 0.00 -0.01 -0.02 -0.02 -0.08 -0.13 -0.05 -0.21 -0.32 14 1 -0.02 0.02 -0.03 -0.08 0.09 -0.12 -0.28 0.30 -0.40 15 1 -0.03 -0.03 -0.04 0.08 0.09 0.11 -0.29 -0.31 -0.41 16 1 0.00 0.02 -0.03 0.02 -0.08 0.12 -0.05 0.21 -0.32 37 38 39 A A A Frequencies -- 3174.5909 3183.4562 3187.4180 Red. masses -- 1.0851 1.0858 1.0510 Frc consts -- 6.4430 6.4835 6.2914 IR Inten -- 12.3509 42.0903 18.3287 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 3 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 4 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.02 -0.06 5 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 6 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 8 1 0.33 0.29 0.43 0.35 0.31 0.45 -0.04 -0.04 -0.05 9 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.08 0.01 10 1 0.08 0.08 0.26 0.07 0.07 0.22 -0.02 -0.03 -0.07 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 13 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 -0.09 -0.29 -0.51 14 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 15 1 -0.01 -0.01 -0.01 0.04 0.04 0.06 0.18 0.17 0.27 16 1 0.00 0.02 -0.03 -0.01 0.02 -0.04 -0.09 0.28 -0.49 40 41 42 A A A Frequencies -- 3195.9444 3197.8359 3198.6348 Red. masses -- 1.0519 1.0549 1.0503 Frc consts -- 6.3303 6.3559 6.3315 IR Inten -- 2.8017 4.5147 39.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 3 1 0.02 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 4 1 0.08 -0.11 0.26 -0.08 0.12 -0.28 0.06 -0.09 0.22 5 1 0.05 0.47 -0.07 -0.06 -0.59 0.08 0.04 0.39 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 8 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 9 1 -0.05 0.47 0.07 -0.07 0.62 0.09 -0.03 0.32 0.05 10 1 -0.08 -0.11 -0.26 -0.09 -0.13 -0.30 -0.05 -0.08 -0.19 11 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 12 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 13 1 -0.05 -0.15 -0.27 0.01 0.04 0.08 0.06 0.19 0.34 14 1 0.13 -0.13 0.20 -0.05 0.05 -0.08 -0.18 0.18 -0.27 15 1 -0.14 -0.14 -0.21 -0.03 -0.03 -0.04 0.19 0.19 0.28 16 1 0.05 -0.17 0.29 0.00 -0.01 0.03 -0.07 0.21 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.34867 467.80980 735.44321 X 0.99964 0.00013 0.02693 Y -0.00013 1.00000 -0.00002 Z -0.02693 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18515 0.11777 Rotational constants (GHZ): 4.37674 3.85785 2.45395 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.1 (Joules/Mol) 88.86880 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.86 354.89 391.82 560.68 607.27 (Kelvin) 728.09 905.90 986.07 1049.62 1175.16 1260.78 1318.16 1328.34 1350.19 1416.28 1428.07 1505.49 1566.13 1583.47 1584.18 1684.27 1738.53 1824.38 1947.64 1972.37 2004.28 2007.90 2135.28 2216.51 2431.13 2475.28 4524.63 4530.99 4533.12 4567.05 4567.52 4580.28 4585.98 4598.25 4600.97 4602.12 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.989 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207751D-51 -51.682457 -119.003255 Total V=0 0.287572D+14 13.458747 30.989909 Vib (Bot) 0.527178D-64 -64.278042 -148.005662 Vib (Bot) 1 0.137814D+01 0.139293 0.320734 Vib (Bot) 2 0.792487D+00 -0.101008 -0.232580 Vib (Bot) 3 0.708813D+00 -0.149469 -0.344164 Vib (Bot) 4 0.460803D+00 -0.336484 -0.774784 Vib (Bot) 5 0.415351D+00 -0.381585 -0.878632 Vib (Bot) 6 0.323030D+00 -0.490757 -1.130010 Vib (V=0) 0.729729D+01 0.863161 1.987503 Vib (V=0) 1 0.196604D+01 0.293592 0.676020 Vib (V=0) 2 0.143704D+01 0.157467 0.362582 Vib (V=0) 3 0.136742D+01 0.135902 0.312925 Vib (V=0) 4 0.117996D+01 0.071866 0.165477 Vib (V=0) 5 0.115001D+01 0.060703 0.139773 Vib (V=0) 6 0.109527D+01 0.039522 0.091002 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134830D+06 5.129788 11.811773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007705 0.000018658 0.000005060 2 6 0.000009224 -0.000029980 0.000009711 3 1 -0.000009313 -0.000015090 -0.000020273 4 1 0.000001127 -0.000012960 -0.000003504 5 1 -0.000002450 -0.000004461 -0.000005960 6 6 -0.000005019 0.000046718 0.000027754 7 6 -0.000040901 -0.000017315 -0.000016706 8 1 0.000018588 0.000004559 0.000014915 9 1 0.000001017 -0.000006878 -0.000006705 10 1 0.000028854 0.000009288 0.000004580 11 6 -0.000005312 -0.000054809 -0.000001018 12 6 -0.000007042 0.000071951 -0.000094968 13 1 -0.000011085 0.000002439 -0.000012339 14 1 0.000004136 0.000003999 0.000029072 15 1 0.000005307 0.000000710 0.000006319 16 1 0.000005163 -0.000016830 0.000064061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094968 RMS 0.000025921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069453 RMS 0.000014916 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17453 0.00324 0.00807 0.00899 0.01221 Eigenvalues --- 0.01422 0.01534 0.02095 0.02109 0.02788 Eigenvalues --- 0.03104 0.03176 0.03262 0.04203 0.04890 Eigenvalues --- 0.05647 0.06912 0.07042 0.07285 0.07698 Eigenvalues --- 0.09059 0.09208 0.09387 0.09792 0.10209 Eigenvalues --- 0.12694 0.16011 0.16711 0.31582 0.33153 Eigenvalues --- 0.34799 0.34860 0.35817 0.36115 0.36792 Eigenvalues --- 0.36872 0.37171 0.37285 0.44512 0.60642 Eigenvalues --- 0.64237 0.75320 Eigenvectors required to have negative eigenvalues: A28 A30 R13 R7 A27 1 -0.30760 -0.30755 -0.28965 -0.28958 -0.23084 A29 R14 D26 D29 R1 1 -0.23080 0.21479 0.20267 -0.20225 0.16658 Angle between quadratic step and forces= 69.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092511 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 0.00002 0.00000 0.00004 0.00004 2.61134 R2 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R3 2.64083 0.00003 0.00000 0.00002 0.00002 2.64085 R4 5.22391 0.00000 0.00000 0.00130 0.00130 5.22521 R5 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R6 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R7 4.53970 0.00001 0.00000 -0.00030 -0.00030 4.53940 R8 2.61138 0.00000 0.00000 -0.00004 -0.00004 2.61134 R9 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R10 5.22801 -0.00002 0.00000 -0.00281 -0.00281 5.22521 R11 2.07661 -0.00001 0.00000 -0.00001 -0.00001 2.07659 R12 2.08014 0.00001 0.00000 0.00000 0.00000 2.08015 R13 4.53925 0.00000 0.00000 0.00015 0.00015 4.53940 R14 2.61339 -0.00004 0.00000 -0.00006 -0.00006 2.61333 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R16 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 R17 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R18 2.07781 0.00007 0.00000 0.00020 0.00020 2.07801 A1 2.08837 -0.00003 0.00000 -0.00017 -0.00017 2.08820 A2 2.11492 0.00003 0.00000 0.00015 0.00015 2.11507 A3 2.06627 0.00000 0.00000 0.00008 0.00008 2.06635 A4 1.74211 0.00001 0.00000 0.00060 0.00060 1.74271 A5 1.76816 -0.00001 0.00000 0.00018 0.00018 1.76834 A6 2.11606 -0.00001 0.00000 0.00009 0.00009 2.11615 A7 2.09443 0.00001 0.00000 -0.00005 -0.00005 2.09438 A8 2.00277 -0.00001 0.00000 -0.00012 -0.00012 2.00265 A9 2.01529 -0.00001 0.00000 -0.00023 -0.00023 2.01506 A10 1.47912 0.00002 0.00000 -0.00031 -0.00031 1.47880 A11 2.11513 -0.00001 0.00000 -0.00007 -0.00007 2.11507 A12 2.06630 0.00000 0.00000 0.00005 0.00005 2.06635 A13 1.76854 0.00000 0.00000 -0.00020 -0.00020 1.76834 A14 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A15 1.74363 -0.00001 0.00000 -0.00092 -0.00092 1.74271 A16 2.09435 -0.00001 0.00000 0.00003 0.00003 2.09438 A17 2.11588 0.00003 0.00000 0.00027 0.00027 2.11615 A18 2.00274 -0.00001 0.00000 -0.00010 -0.00010 2.00265 A19 1.47810 0.00000 0.00000 0.00071 0.00071 1.47880 A20 2.01491 -0.00001 0.00000 0.00016 0.00016 2.01506 A21 2.09456 0.00002 0.00000 -0.00001 -0.00001 2.09455 A22 2.09407 0.00000 0.00000 0.00017 0.00017 2.09424 A23 2.01218 -0.00003 0.00000 -0.00018 -0.00018 2.01199 A24 2.09417 0.00002 0.00000 0.00007 0.00007 2.09424 A25 2.09476 -0.00003 0.00000 -0.00021 -0.00021 2.09455 A26 2.01205 0.00001 0.00000 -0.00006 -0.00006 2.01199 A27 1.32034 0.00001 0.00000 0.00062 0.00062 1.32097 A28 1.08051 0.00000 0.00000 -0.00013 -0.00013 1.08038 A29 1.32145 0.00001 0.00000 -0.00048 -0.00048 1.32097 A30 1.08026 0.00002 0.00000 0.00013 0.00013 1.08038 D1 2.71729 -0.00001 0.00000 -0.00077 -0.00077 2.71651 D2 -0.01072 -0.00001 0.00000 -0.00051 -0.00051 -0.01123 D3 -0.60376 -0.00001 0.00000 -0.00043 -0.00043 -0.60419 D4 2.95142 0.00000 0.00000 -0.00017 -0.00017 2.95126 D5 -0.00043 0.00001 0.00000 0.00043 0.00043 0.00000 D6 -2.96525 0.00001 0.00000 0.00059 0.00059 -2.96467 D7 -1.08173 0.00000 0.00000 -0.00062 -0.00062 -1.08235 D8 2.96392 0.00001 0.00000 0.00075 0.00075 2.96467 D9 -0.00090 0.00001 0.00000 0.00090 0.00090 0.00000 D10 1.88262 0.00000 0.00000 -0.00030 -0.00030 1.88232 D11 1.08246 0.00000 0.00000 -0.00012 -0.00012 1.08235 D12 -1.88236 0.00000 0.00000 0.00004 0.00004 -1.88232 D13 0.00117 -0.00001 0.00000 -0.00117 -0.00117 0.00000 D14 3.08131 0.00000 0.00000 0.00061 0.00061 3.08191 D15 -1.07641 0.00000 0.00000 0.00095 0.00095 -1.07546 D16 0.23417 0.00002 0.00000 0.00165 0.00165 0.23582 D17 2.24049 0.00002 0.00000 0.00134 0.00134 2.24183 D18 -2.95076 0.00000 0.00000 -0.00050 -0.00050 -2.95126 D19 0.60523 -0.00002 0.00000 -0.00104 -0.00104 0.60419 D20 0.01188 0.00000 0.00000 -0.00065 -0.00065 0.01123 D21 -2.71532 -0.00002 0.00000 -0.00119 -0.00119 -2.71651 D22 1.07430 0.00001 0.00000 0.00116 0.00116 1.07546 D23 -3.08274 0.00001 0.00000 0.00083 0.00083 -3.08191 D24 -2.24333 0.00001 0.00000 0.00150 0.00150 -2.24183 D25 -0.23757 0.00000 0.00000 0.00175 0.00175 -0.23582 D26 -2.69574 0.00001 0.00000 -0.00105 -0.00105 -2.69679 D27 0.00158 -0.00001 0.00000 -0.00158 -0.00158 0.00000 D28 0.00115 0.00000 0.00000 -0.00115 -0.00115 0.00000 D29 2.69848 -0.00002 0.00000 -0.00168 -0.00168 2.69679 D30 -1.48407 0.00000 0.00000 -0.00007 -0.00007 -1.48415 D31 -1.98513 0.00000 0.00000 0.00002 0.00002 -1.98511 D32 2.08229 0.00000 0.00000 -0.00006 -0.00006 2.08223 D33 1.58123 0.00001 0.00000 0.00004 0.00004 1.58128 D34 1.48433 0.00000 0.00000 -0.00018 -0.00018 1.48415 D35 1.98508 0.00001 0.00000 0.00003 0.00003 1.98511 D36 -2.08158 -0.00001 0.00000 -0.00065 -0.00065 -2.08223 D37 -1.58083 0.00000 0.00000 -0.00045 -0.00045 -1.58128 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 23 11:09:08 2016.