Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 102072. 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 26-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=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 0.72217 -0.23186 0.00003 C 2.15927 -0.45122 0.27438 C 1.21104 2.17236 0.27446 C 0.24623 1.08476 0.00075 H -0.01002 -0.90906 0.50924 H -0.74955 1.13677 0.51035 C 2.87784 0.60378 -1.51744 H 3.99756 0.59681 -1.53083 H 2.52734 0.06433 -2.43403 C 2.4372 1.82034 -1.51791 H 3.29296 2.54245 -1.53258 H 1.8219 2.00967 -2.43418 H 0.80835 3.16336 0.24855 H 2.48332 -1.47065 0.24843 H 1.80956 2.04767 1.1526 H 2.53931 0.02718 1.15279 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4794 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0076 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.4614 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.459 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.5284 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 115.5284 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 109.768 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.768 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 109.7746 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 95.4575 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 115.5286 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 115.5286 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 109.7683 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 109.7683 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.7749 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0191 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 117.4892 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.4757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.2652 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2461 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.8741 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.2468 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.266 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.4672 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.0775 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -179.0481 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 50.8931 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 160.0035 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 45.0329 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -85.0259 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0591 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -138.854 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 138.9131 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 178.7553 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -63.6799 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 57.5272 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -61.6159 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 55.9488 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 177.1559 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 59.1266 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 176.6914 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -62.1016 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 64.0135 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -160.0159 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 178.9836 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -45.0458 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -50.9566 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 85.014 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -57.6172 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -178.8255 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 63.6118 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -177.2455 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 61.5462 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -56.0166 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 62.0112 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -59.1971 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -176.7598 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0608 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 120.8053 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -120.6898 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -120.6899 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0545 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 118.5594 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 120.8043 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -118.4513 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722175 -0.231860 0.000032 2 6 0 2.159274 -0.451224 0.274379 3 6 0 1.211039 2.172363 0.274465 4 6 0 0.246234 1.084757 0.000749 5 1 0 -0.010015 -0.909064 0.509239 6 1 0 -0.749553 1.136767 0.510352 7 6 0 2.877835 0.603784 -1.517443 8 1 0 3.997555 0.596814 -1.530829 9 1 0 2.527338 0.064331 -2.434030 10 6 0 2.437200 1.820341 -1.517911 11 1 0 3.292958 2.542454 -1.532579 12 1 0 1.821896 2.009667 -2.434183 13 1 0 0.808349 3.163357 0.248548 14 1 0 2.483320 -1.470646 0.248428 15 1 0 1.809564 2.047669 1.152599 16 1 0 2.539309 0.027181 1.152788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479406 0.000000 3 C 2.468723 2.789688 0.000000 4 C 1.400000 2.468569 1.479411 0.000000 5 H 1.119821 2.229482 3.322844 2.073535 0.000000 6 H 2.073536 3.322450 2.229804 1.119818 2.175395 7 C 2.765484 2.200000 2.906817 3.075967 3.838728 8 H 3.709226 2.781446 3.675066 4.081205 4.742380 9 H 3.044832 2.781501 3.675920 3.488962 4.006058 10 C 3.075222 2.906811 2.200000 2.765456 4.189015 11 H 4.081009 3.675928 2.781503 3.709246 5.195347 12 H 3.487008 3.675067 2.781436 3.044185 4.531956 13 H 3.405391 3.858869 1.070000 2.167478 4.162007 14 H 2.167470 1.070000 3.858872 3.405288 2.569069 15 H 2.776163 2.671710 1.070000 2.167478 3.530871 16 H 2.167470 1.070000 2.671621 2.775581 2.791014 6 7 8 9 10 6 H 0.000000 7 C 4.189746 0.000000 8 H 5.195480 1.119822 0.000000 9 H 4.534041 1.119817 1.805782 0.000000 10 C 3.838817 1.293897 1.982900 1.982667 0.000000 11 H 4.742512 1.982673 2.069293 2.745884 1.119814 12 H 4.005570 1.982908 2.746943 2.069294 1.119820 13 H 2.569566 3.735360 4.463671 4.444672 2.752676 14 H 4.161572 2.752672 3.119785 3.090902 3.735328 15 H 2.791291 3.217939 3.754074 4.160857 2.752676 16 H 3.529946 2.752672 3.106890 3.587030 3.218459 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 3.119490 3.091169 0.000000 14 H 4.464579 4.443699 4.927425 0.000000 15 H 3.107322 3.587004 1.750571 3.694593 0.000000 16 H 3.755766 4.160684 3.694519 1.750568 2.148232 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 1.228750 0.700132 -0.478518 2 6 0 0.418842 1.394883 0.546183 3 6 0 0.419117 -1.394805 0.546337 4 6 0 1.229376 -0.699868 -0.477968 5 1 0 2.261385 1.088214 -0.671019 6 1 0 2.262352 -1.087181 -0.670164 7 6 0 -1.519687 0.646759 -0.176601 8 1 0 -2.338332 1.033870 0.482159 9 1 0 -1.707892 1.034909 -1.209997 10 6 0 -1.519201 -0.647137 -0.177484 11 1 0 -2.338274 -1.035421 0.480041 12 1 0 -1.706124 -1.034384 -1.211455 13 1 0 0.434978 -2.463672 0.499727 14 1 0 0.434426 2.463753 0.499550 15 1 0 0.576987 -1.074048 1.554847 16 1 0 0.577310 1.074183 1.554617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4789481 3.4334664 2.3629428 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 140.2414276142 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) = 0.266448999053 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0125 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=1.62D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.21D-04 Max=6.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.31D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.38D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.58D-06 Max=2.93D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.44D-07 Max=6.80D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.26D-07 Max=1.15D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.94D-08 Max=9.96D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.57D-09 Max=1.42D-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 -- -1.33616 -1.22189 -1.06347 -0.91006 -0.76267 Alpha occ. eigenvalues -- -0.67939 -0.59631 -0.58048 -0.53470 -0.51153 Alpha occ. eigenvalues -- -0.48450 -0.47951 -0.45512 -0.40527 -0.40178 Alpha occ. eigenvalues -- -0.33242 -0.30968 Alpha virt. eigenvalues -- 0.00466 0.01674 0.07283 0.14179 0.15776 Alpha virt. eigenvalues -- 0.16896 0.16984 0.17270 0.18061 0.18342 Alpha virt. eigenvalues -- 0.18584 0.18667 0.18810 0.19829 0.20801 Alpha virt. eigenvalues -- 0.21380 0.21712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178279 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.135536 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178268 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872680 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872647 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.171555 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.920016 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.912214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.171490 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.920004 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912215 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.913289 0.000000 0.000000 0.000000 14 H 0.000000 0.913285 0.000000 0.000000 15 H 0.000000 0.000000 0.896505 0.000000 16 H 0.000000 0.000000 0.000000 0.896517 Mulliken charges: 1 1 C -0.178279 2 C -0.135500 3 C -0.135536 4 C -0.178268 5 H 0.127320 6 H 0.127353 7 C -0.171555 8 H 0.079984 9 H 0.087786 10 C -0.171490 11 H 0.079996 12 H 0.087785 13 H 0.086711 14 H 0.086715 15 H 0.103495 16 H 0.103483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050959 2 C 0.054698 3 C 0.054670 4 C -0.050915 7 C -0.003785 10 C -0.003709 APT charges: 1 1 C -0.178279 2 C -0.135500 3 C -0.135536 4 C -0.178268 5 H 0.127320 6 H 0.127353 7 C -0.171555 8 H 0.079984 9 H 0.087786 10 C -0.171490 11 H 0.079996 12 H 0.087785 13 H 0.086711 14 H 0.086715 15 H 0.103495 16 H 0.103483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050959 2 C 0.054698 3 C 0.054670 4 C -0.050915 7 C -0.003785 10 C -0.003709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3231 Y= 0.0001 Z= 0.9735 Tot= 1.0257 N-N= 1.402414276142D+02 E-N=-2.365854456431D+02 KE=-2.123465855228D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.213 -0.003 63.332 4.558 -0.011 30.262 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 0.019730947 0.049865773 0.057017039 2 6 -0.043850485 0.018041137 -0.079795682 3 6 -0.022244413 -0.041946181 -0.079742832 4 6 0.047085014 -0.025740581 0.056832431 5 1 0.007222673 -0.013908830 -0.030416766 6 1 -0.003340846 0.015350144 -0.030403600 7 6 0.059482431 -0.185491645 0.024606036 8 1 -0.000742650 -0.021254154 0.017821819 9 1 -0.004332155 -0.023225622 0.016921420 10 6 -0.073072470 0.180584516 0.024481538 11 1 -0.014165494 0.015901088 0.017819755 12 1 -0.018172738 0.015052881 0.016928500 13 1 -0.004689102 0.022052140 -0.012504434 14 1 0.010505355 -0.019949208 -0.012510369 15 1 0.026621909 -0.010171995 0.006466560 16 1 0.013962023 0.024840538 0.006478583 ------------------------------------------------------------------- Cartesian Forces: Max 0.185491645 RMS 0.048984279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.199456403 RMS 0.027370300 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07240 -0.00119 0.00197 0.00924 0.00960 Eigenvalues --- 0.01655 0.01667 0.02322 0.02868 0.03267 Eigenvalues --- 0.03272 0.03506 0.03622 0.03850 0.04231 Eigenvalues --- 0.04425 0.04469 0.04562 0.04829 0.05832 Eigenvalues --- 0.06769 0.07448 0.07726 0.08097 0.09576 Eigenvalues --- 0.10774 0.15784 0.16638 0.31383 0.31796 Eigenvalues --- 0.32102 0.32369 0.34001 0.34365 0.36291 Eigenvalues --- 0.38004 0.38795 0.38845 0.43701 0.44155 Eigenvalues --- 0.60765 0.93621 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.61955 0.61952 0.14712 -0.14710 0.13090 D6 R1 R7 D42 D40 1 -0.13088 -0.11218 -0.11216 -0.10052 0.10028 RFO step: Lambda0=4.874112010D-02 Lambda=-1.22624617D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04992372 RMS(Int)= 0.00220025 Iteration 2 RMS(Cart)= 0.00223128 RMS(Int)= 0.00098100 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00098100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79567 -0.03398 0.00000 -0.06454 -0.06417 2.73150 R2 2.64562 -0.01749 0.00000 0.00547 0.00542 2.65103 R3 2.11616 -0.01014 0.00000 -0.01001 -0.01001 2.10615 R4 4.15740 -0.07305 0.00000 0.00104 0.00114 4.15854 R5 2.02201 0.02249 0.00000 0.01847 0.01847 2.04048 R6 2.02201 0.02138 0.00000 0.01563 0.01563 2.03764 R7 2.79568 -0.03402 0.00000 -0.07248 -0.07290 2.72278 R8 4.15740 -0.07305 0.00000 0.20007 0.19999 4.35739 R9 2.02201 0.02249 0.00000 0.01656 0.01656 2.03856 R10 2.02201 0.02138 0.00000 0.01431 0.01431 2.03631 R11 2.11615 -0.01015 0.00000 -0.00876 -0.00876 2.10739 R12 2.11616 -0.00082 0.00000 -0.00909 -0.00909 2.10707 R13 2.11615 -0.00131 0.00000 -0.00947 -0.00947 2.10668 R14 2.44511 0.19946 0.00000 0.05115 0.05124 2.49635 R15 2.11614 -0.00080 0.00000 -0.01347 -0.01347 2.10267 R16 2.11615 -0.00132 0.00000 -0.01189 -0.01189 2.10427 A1 2.05962 0.01223 0.00000 0.01001 0.01056 2.07018 A2 2.05009 -0.00339 0.00000 0.01541 0.01448 2.06457 A3 1.92433 0.00196 0.00000 0.01466 0.01374 1.93807 A4 1.66607 0.01576 0.00000 0.00068 0.00056 1.66663 A5 2.01635 0.00688 0.00000 0.01319 0.01231 2.02866 A6 2.01635 -0.00843 0.00000 0.02990 0.03002 2.04637 A7 1.91581 -0.02077 0.00000 -0.03789 -0.03762 1.87819 A8 1.91581 -0.00590 0.00000 -0.03975 -0.04003 1.87578 A9 1.91593 0.00988 0.00000 0.02029 0.01837 1.93429 A10 1.66605 0.01573 0.00000 -0.01042 -0.01021 1.65583 A11 2.01636 0.00688 0.00000 0.02551 0.02442 2.04078 A12 2.01636 -0.00842 0.00000 0.03402 0.03266 2.04902 A13 1.91582 -0.02078 0.00000 -0.03624 -0.03581 1.88001 A14 1.91582 -0.00587 0.00000 -0.06078 -0.06100 1.85482 A15 1.91593 0.00988 0.00000 0.02879 0.02567 1.94161 A16 2.05982 0.01220 0.00000 0.01055 0.01039 2.07021 A17 1.92433 0.00198 0.00000 0.01256 0.01226 1.93659 A18 2.05057 -0.00341 0.00000 0.01149 0.01085 2.06142 A19 1.91064 -0.01120 0.00000 -0.06084 -0.06051 1.85013 A20 1.91071 -0.01205 0.00000 -0.05140 -0.05188 1.85883 A21 1.91766 -0.01779 0.00000 0.01102 0.01073 1.92839 A22 1.87568 -0.00038 0.00000 0.02474 0.02100 1.89668 A23 1.92449 0.02738 0.00000 0.03875 0.03822 1.96271 A24 1.92416 0.01412 0.00000 0.03648 0.03676 1.96092 A25 1.91767 -0.01775 0.00000 -0.04363 -0.04419 1.87348 A26 1.91071 -0.01122 0.00000 -0.04186 -0.04089 1.86983 A27 1.91063 -0.01205 0.00000 -0.04387 -0.04257 1.86806 A28 1.92417 0.02739 0.00000 0.05489 0.05304 1.97721 A29 1.92450 0.01408 0.00000 0.04016 0.03791 1.96241 A30 1.87566 -0.00038 0.00000 0.03488 0.03134 1.90699 D1 -1.11836 -0.00662 0.00000 -0.02670 -0.02589 -1.14425 D2 -3.12498 0.00613 0.00000 0.01237 0.01337 -3.11161 D3 0.88825 -0.00719 0.00000 -0.06245 -0.06235 0.82590 D4 2.79259 -0.02144 0.00000 -0.08497 -0.08488 2.70771 D5 0.78597 -0.00869 0.00000 -0.04590 -0.04562 0.74035 D6 -1.48398 -0.02202 0.00000 -0.12072 -0.12134 -1.60533 D7 0.00103 -0.00001 0.00000 -0.02882 -0.02907 -0.02804 D8 -2.42346 -0.01118 0.00000 -0.07539 -0.07599 -2.49945 D9 2.42449 0.01119 0.00000 0.02603 0.02636 2.45085 D10 0.00000 0.00002 0.00000 -0.02055 -0.02056 -0.02056 D11 3.11987 0.00024 0.00000 0.06743 0.06712 -3.09620 D12 -1.11142 -0.01379 0.00000 0.03190 0.03312 -1.07830 D13 1.00404 -0.01525 0.00000 0.05127 0.05193 1.05597 D14 -1.07540 0.00870 0.00000 0.07046 0.06947 -1.00593 D15 0.97649 -0.00533 0.00000 0.03493 0.03548 1.01197 D16 3.09195 -0.00679 0.00000 0.05430 0.05429 -3.13694 D17 1.03195 0.00406 0.00000 0.04648 0.04617 1.07812 D18 3.08385 -0.00997 0.00000 0.01094 0.01217 3.09602 D19 -1.08388 -0.01142 0.00000 0.03032 0.03098 -1.05289 D20 1.11725 0.00666 0.00000 0.01091 0.00990 1.12714 D21 -2.79280 0.02146 0.00000 0.06124 0.06072 -2.73208 D22 3.12385 -0.00611 0.00000 -0.02857 -0.02978 3.09407 D23 -0.78620 0.00869 0.00000 0.02176 0.02104 -0.76516 D24 -0.88936 0.00722 0.00000 0.07595 0.07641 -0.81295 D25 1.48377 0.02202 0.00000 0.12628 0.12723 1.61101 D26 -1.00561 0.01526 0.00000 0.05829 0.05799 -0.94762 D27 -3.12109 -0.00026 0.00000 0.04464 0.04449 -3.07660 D28 1.11024 0.01378 0.00000 0.05243 0.05263 1.16286 D29 -3.09352 0.00681 0.00000 0.04629 0.04645 -3.04707 D30 1.07418 -0.00871 0.00000 0.03264 0.03295 1.10714 D31 -0.97767 0.00533 0.00000 0.04043 0.04109 -0.93659 D32 1.08230 0.01143 0.00000 0.07201 0.07145 1.15375 D33 -1.03318 -0.00408 0.00000 0.05836 0.05796 -0.97523 D34 -3.08504 0.00996 0.00000 0.06615 0.06609 -3.01895 D35 0.00106 -0.00001 0.00000 -0.06470 -0.06391 -0.06285 D36 2.10845 -0.00787 0.00000 -0.10971 -0.11077 1.99768 D37 -2.10644 0.01740 0.00000 -0.00774 -0.00627 -2.11271 D38 -2.10644 0.00786 0.00000 -0.02097 -0.01981 -2.12625 D39 0.00095 0.00000 0.00000 -0.06598 -0.06667 -0.06572 D40 2.06925 0.02527 0.00000 0.03600 0.03783 2.10708 D41 2.10843 -0.01741 0.00000 -0.09815 -0.09808 2.01035 D42 -2.06736 -0.02527 0.00000 -0.14317 -0.14494 -2.21230 D43 0.00094 0.00000 0.00000 -0.04119 -0.04044 -0.03950 Item Value Threshold Converged? Maximum Force 0.199456 0.000450 NO RMS Force 0.027370 0.000300 NO Maximum Displacement 0.226040 0.001800 NO RMS Displacement 0.049656 0.001200 NO Predicted change in Energy=-2.786730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752471 -0.223748 0.018623 2 6 0 2.158657 -0.431169 0.281180 3 6 0 1.160666 2.168997 0.315644 4 6 0 0.255339 1.088080 0.018984 5 1 0 0.020229 -0.929334 0.474843 6 1 0 -0.769686 1.126085 0.456600 7 6 0 2.864568 0.579817 -1.541526 8 1 0 3.974846 0.477199 -1.539617 9 1 0 2.454304 0.002926 -2.402732 10 6 0 2.474513 1.841893 -1.550815 11 1 0 3.318933 2.563738 -1.487868 12 1 0 1.847531 2.086452 -2.437964 13 1 0 0.760515 3.169476 0.264186 14 1 0 2.505635 -1.452970 0.243255 15 1 0 1.810868 2.051804 1.166915 16 1 0 2.585091 0.087447 1.124898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445447 0.000000 3 C 2.445419 2.785325 0.000000 4 C 1.402867 2.449385 1.440835 0.000000 5 H 1.114525 2.204211 3.305389 2.081597 0.000000 6 H 2.081066 3.321296 2.198588 1.115181 2.202055 7 C 2.746040 2.200604 2.979573 3.082466 3.799150 8 H 3.647347 2.727448 3.771443 4.078865 4.655682 9 H 2.968262 2.734818 3.708764 3.446406 3.882559 10 C 3.113750 2.936457 2.305832 2.820857 4.219775 11 H 4.077539 3.666774 2.840175 3.719378 5.189916 12 H 3.545561 3.718730 2.839182 3.093285 4.573668 13 H 3.402107 3.862606 1.078762 2.155814 4.170448 14 H 2.152912 1.079773 3.864302 3.401627 2.550504 15 H 2.759876 2.659067 1.077571 2.160134 3.545776 16 H 2.163142 1.078271 2.648911 2.766236 2.834595 6 7 8 9 10 6 H 0.000000 7 C 4.183146 0.000000 8 H 5.188113 1.115012 0.000000 9 H 4.453243 1.114808 1.811615 0.000000 10 C 3.881613 1.321010 2.028180 2.026813 0.000000 11 H 4.750221 2.035994 2.187817 2.853475 1.112685 12 H 4.018784 2.026799 2.814638 2.170367 1.113530 13 H 2.560075 3.793938 4.564425 4.473076 2.827453 14 H 4.174299 2.728827 3.010443 3.020516 3.751770 15 H 2.832095 3.257711 3.806244 4.165848 2.805449 16 H 3.574902 2.725867 3.030341 3.531066 3.201523 11 12 13 14 15 11 H 0.000000 12 H 1.815353 0.000000 13 H 3.159448 3.107436 0.000000 14 H 4.448841 4.488824 4.940940 0.000000 15 H 3.095838 3.605232 1.779706 3.690432 0.000000 16 H 3.673838 4.151386 3.683586 1.776652 2.111844 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 1.183178 0.752373 -0.459437 2 6 0 0.372864 1.390219 0.553412 3 6 0 0.541912 -1.389875 0.530323 4 6 0 1.252816 -0.648611 -0.480195 5 1 0 2.170139 1.205867 -0.709271 6 1 0 2.275122 -0.993031 -0.762847 7 6 0 -1.545900 0.610167 -0.189905 8 1 0 -2.332056 1.051431 0.466216 9 1 0 -1.673741 1.013912 -1.221138 10 6 0 -1.549518 -0.710573 -0.163457 11 1 0 -2.286623 -1.134135 0.554414 12 1 0 -1.719686 -1.155366 -1.170011 13 1 0 0.576937 -2.465915 0.462210 14 1 0 0.323679 2.468234 0.516325 15 1 0 0.643469 -1.059714 1.551028 16 1 0 0.490642 1.046520 1.568630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4538375 3.3944580 2.3353336 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 139.9975481084 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.003201 -0.004363 -0.019585 Ang= -2.33 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) = 0.238140783861 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0112 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 0.014552349 0.038931274 0.052375672 2 6 -0.034617543 0.004595695 -0.057877172 3 6 -0.020640835 -0.024945042 -0.057817907 4 6 0.035288408 -0.020580088 0.053037323 5 1 0.005366170 -0.014186473 -0.030128417 6 1 -0.004824631 0.014451719 -0.030184924 7 6 0.036497153 -0.117193914 0.011217880 8 1 -0.002904316 -0.015735353 0.018126136 9 1 -0.006065099 -0.017305510 0.016559059 10 6 -0.037770463 0.113337570 0.011641269 11 1 -0.012240444 0.010955837 0.017551593 12 1 -0.016526487 0.011235490 0.016687074 13 1 -0.002428300 0.015247793 -0.009365930 14 1 0.008118279 -0.013191429 -0.009348131 15 1 0.024794558 -0.007219130 -0.001206754 16 1 0.013401201 0.021601562 -0.001266771 ------------------------------------------------------------------- Cartesian Forces: Max 0.117193914 RMS 0.033607450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126306817 RMS 0.018986389 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.08351 0.00160 0.00223 0.00924 0.00961 Eigenvalues --- 0.01658 0.01714 0.02319 0.02866 0.03270 Eigenvalues --- 0.03283 0.03525 0.03626 0.03839 0.04226 Eigenvalues --- 0.04414 0.04464 0.04611 0.04821 0.05822 Eigenvalues --- 0.06765 0.07349 0.07717 0.08091 0.09571 Eigenvalues --- 0.10727 0.15719 0.16630 0.31383 0.31795 Eigenvalues --- 0.32100 0.32367 0.34007 0.34364 0.36232 Eigenvalues --- 0.37999 0.38794 0.38845 0.43704 0.44152 Eigenvalues --- 0.60766 0.93520 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 -0.62032 -0.60073 -0.15525 0.15054 -0.14527 D6 D42 R7 R1 D40 1 0.14181 0.11789 0.11678 0.11371 -0.10700 RFO step: Lambda0=2.252178403D-02 Lambda=-9.24303457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.04847420 RMS(Int)= 0.00306760 Iteration 2 RMS(Cart)= 0.00240167 RMS(Int)= 0.00173678 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00173678 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73150 -0.02422 0.00000 -0.07713 -0.07680 2.65470 R2 2.65103 -0.00873 0.00000 0.01164 0.01222 2.66325 R3 2.10615 -0.00688 0.00000 -0.01209 -0.01209 2.09406 R4 4.15854 -0.05515 0.00000 0.06076 0.06059 4.21913 R5 2.04048 0.01542 0.00000 0.01883 0.01883 2.05931 R6 2.03764 0.01470 0.00000 0.01639 0.01639 2.05403 R7 2.72278 -0.02326 0.00000 -0.07617 -0.07593 2.64685 R8 4.35739 -0.05547 0.00000 0.06178 0.06158 4.41897 R9 2.03856 0.01549 0.00000 0.01888 0.01888 2.05744 R10 2.03631 0.01479 0.00000 0.01648 0.01648 2.05279 R11 2.10739 -0.00692 0.00000 -0.01224 -0.01224 2.09514 R12 2.10707 -0.00141 0.00000 -0.01484 -0.01484 2.09222 R13 2.10668 -0.00160 0.00000 -0.01310 -0.01310 2.09358 R14 2.49635 0.12631 0.00000 0.04501 0.04444 2.54079 R15 2.10267 -0.00119 0.00000 -0.01372 -0.01372 2.08895 R16 2.10427 -0.00152 0.00000 -0.01315 -0.01315 2.09111 A1 2.07018 0.00787 0.00000 0.01241 0.01197 2.08215 A2 2.06457 -0.00166 0.00000 0.01994 0.01783 2.08240 A3 1.93807 0.00380 0.00000 0.02927 0.02717 1.96525 A4 1.66663 0.01050 0.00000 0.00130 0.00232 1.66895 A5 2.02866 0.00585 0.00000 0.02526 0.02376 2.05242 A6 2.04637 -0.00398 0.00000 0.04089 0.03912 2.08549 A7 1.87819 -0.01537 0.00000 -0.04857 -0.04895 1.82924 A8 1.87578 -0.00795 0.00000 -0.08115 -0.08119 1.79459 A9 1.93429 0.00727 0.00000 0.03012 0.02503 1.95932 A10 1.65583 0.01135 0.00000 -0.00007 0.00092 1.65675 A11 2.04078 0.00543 0.00000 0.02453 0.02298 2.06375 A12 2.04902 -0.00394 0.00000 0.04070 0.03866 2.08767 A13 1.88001 -0.01548 0.00000 -0.04620 -0.04652 1.83349 A14 1.85482 -0.00858 0.00000 -0.08429 -0.08424 1.77058 A15 1.94161 0.00718 0.00000 0.02906 0.02387 1.96547 A16 2.07021 0.00840 0.00000 0.01258 0.01202 2.08223 A17 1.93659 0.00361 0.00000 0.02886 0.02677 1.96336 A18 2.06142 -0.00181 0.00000 0.02124 0.01916 2.08058 A19 1.85013 -0.01088 0.00000 -0.07684 -0.07564 1.77449 A20 1.85883 -0.01118 0.00000 -0.06959 -0.06874 1.79009 A21 1.92839 -0.01075 0.00000 -0.01378 -0.01394 1.91446 A22 1.89668 -0.00006 0.00000 0.03667 0.02953 1.92622 A23 1.96271 0.01985 0.00000 0.06271 0.06040 2.02310 A24 1.96092 0.01025 0.00000 0.04725 0.04483 2.00575 A25 1.87348 -0.00980 0.00000 -0.00801 -0.00816 1.86532 A26 1.86983 -0.01043 0.00000 -0.07548 -0.07462 1.79521 A27 1.86806 -0.01171 0.00000 -0.07537 -0.07455 1.79351 A28 1.97721 0.01895 0.00000 0.05723 0.05518 2.03239 A29 1.96241 0.00982 0.00000 0.04749 0.04521 2.00762 A30 1.90699 0.00008 0.00000 0.03809 0.03065 1.93764 D1 -1.14425 -0.00241 0.00000 -0.00912 -0.00886 -1.15311 D2 -3.11161 0.00753 0.00000 0.03849 0.03946 -3.07215 D3 0.82590 -0.00669 0.00000 -0.09013 -0.09104 0.73487 D4 2.70771 -0.01850 0.00000 -0.11058 -0.11060 2.59711 D5 0.74035 -0.00856 0.00000 -0.06297 -0.06228 0.67807 D6 -1.60533 -0.02277 0.00000 -0.19160 -0.19277 -1.79810 D7 -0.02804 -0.00016 0.00000 -0.00151 -0.00154 -0.02958 D8 -2.49945 -0.01289 0.00000 -0.09403 -0.09461 -2.59407 D9 2.45085 0.01259 0.00000 0.09014 0.09072 2.54157 D10 -0.02056 -0.00014 0.00000 -0.00238 -0.00236 -0.02292 D11 -3.09620 0.00027 0.00000 0.01323 0.01266 -3.08354 D12 -1.07830 -0.01001 0.00000 -0.01281 -0.01189 -1.09019 D13 1.05597 -0.01087 0.00000 -0.00713 -0.00697 1.04900 D14 -1.00593 0.00657 0.00000 0.02710 0.02544 -0.98048 D15 1.01197 -0.00372 0.00000 0.00105 0.00090 1.01286 D16 -3.13694 -0.00457 0.00000 0.00674 0.00581 -3.13113 D17 1.07812 0.00254 0.00000 -0.00757 -0.00753 1.07059 D18 3.09602 -0.00775 0.00000 -0.03362 -0.03208 3.06394 D19 -1.05289 -0.00860 0.00000 -0.02794 -0.02717 -1.08006 D20 1.12714 0.00226 0.00000 0.00693 0.00663 1.13377 D21 -2.73208 0.01834 0.00000 0.10857 0.10856 -2.62352 D22 3.09407 -0.00742 0.00000 -0.03933 -0.04029 3.05378 D23 -0.76516 0.00866 0.00000 0.06231 0.06165 -0.70351 D24 -0.81295 0.00671 0.00000 0.09317 0.09410 -0.71885 D25 1.61101 0.02279 0.00000 0.19481 0.19604 1.80704 D26 -0.94762 0.01065 0.00000 0.01410 0.01394 -0.93368 D27 -3.07660 -0.00052 0.00000 -0.00704 -0.00621 -3.08281 D28 1.16286 0.01050 0.00000 0.02454 0.02344 1.18630 D29 -3.04707 0.00439 0.00000 0.00063 0.00155 -3.04552 D30 1.10714 -0.00678 0.00000 -0.02052 -0.01860 1.08854 D31 -0.93659 0.00424 0.00000 0.01107 0.01105 -0.92554 D32 1.15375 0.00850 0.00000 0.03511 0.03433 1.18809 D33 -0.97523 -0.00267 0.00000 0.01396 0.01419 -0.96104 D34 -3.01895 0.00835 0.00000 0.04555 0.04383 -2.97511 D35 -0.06285 0.00006 0.00000 -0.00284 -0.00279 -0.06564 D36 1.99768 -0.00817 0.00000 -0.06793 -0.06938 1.92830 D37 -2.11271 0.01495 0.00000 0.06732 0.06872 -2.04399 D38 -2.12625 0.00815 0.00000 0.06272 0.06433 -2.06191 D39 -0.06572 -0.00008 0.00000 -0.00237 -0.00226 -0.06798 D40 2.10708 0.02304 0.00000 0.13288 0.13584 2.24292 D41 2.01035 -0.01461 0.00000 -0.06920 -0.07059 1.93976 D42 -2.21230 -0.02285 0.00000 -0.13429 -0.13719 -2.34949 D43 -0.03950 0.00027 0.00000 0.00097 0.00091 -0.03859 Item Value Threshold Converged? Maximum Force 0.126307 0.000450 NO RMS Force 0.018986 0.000300 NO Maximum Displacement 0.150271 0.001800 NO RMS Displacement 0.048079 0.001200 NO Predicted change in Energy=-3.878905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776801 -0.218427 0.045008 2 6 0 2.141463 -0.435359 0.298223 3 6 0 1.142559 2.161479 0.332349 4 6 0 0.276308 1.099041 0.044831 5 1 0 0.033760 -0.956199 0.407676 6 1 0 -0.777297 1.152548 0.385819 7 6 0 2.870639 0.567693 -1.558384 8 1 0 3.962569 0.397679 -1.490715 9 1 0 2.431746 -0.059361 -2.359359 10 6 0 2.475276 1.852763 -1.564166 11 1 0 3.267848 2.612296 -1.434166 12 1 0 1.792638 2.128836 -2.390172 13 1 0 0.759009 3.176780 0.246152 14 1 0 2.511928 -1.457669 0.226333 15 1 0 1.873760 2.057427 1.128935 16 1 0 2.635471 0.127163 1.086242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404805 0.000000 3 C 2.424932 2.782542 0.000000 4 C 1.409331 2.428454 1.400654 0.000000 5 H 1.108127 2.173860 3.309838 2.101070 0.000000 6 H 2.100225 3.323895 2.169481 1.108701 2.259448 7 C 2.751910 2.232667 3.016833 3.095671 3.773000 8 H 3.589868 2.685271 3.793021 4.054421 4.568634 9 H 2.923205 2.699700 3.720137 3.430443 3.769767 10 C 3.124754 2.969079 2.338420 2.827089 4.211821 11 H 4.050464 3.682134 2.800118 3.664244 5.156148 12 H 3.531526 3.731520 2.799248 3.047783 4.520957 13 H 3.401207 3.868002 1.088750 2.142553 4.199237 14 H 2.139922 1.089739 3.871000 3.401133 2.534892 15 H 2.749132 2.641161 1.086292 2.155374 3.603853 16 H 2.158298 1.086944 2.633549 2.755854 2.898797 6 7 8 9 10 6 H 0.000000 7 C 4.174855 0.000000 8 H 5.153400 1.107156 0.000000 9 H 4.393481 1.107874 1.818474 0.000000 10 C 3.856420 1.344526 2.081996 2.071339 0.000000 11 H 4.669732 2.086530 2.321716 2.948355 1.105423 12 H 3.906895 2.071503 2.917966 2.279828 1.106569 13 H 2.545046 3.810862 4.582893 4.478766 2.824154 14 H 4.202103 2.723230 2.914607 2.940663 3.763801 15 H 2.898125 3.230288 3.739044 4.118293 2.767039 16 H 3.631665 2.691360 2.911198 3.456654 3.166705 11 12 13 14 15 11 H 0.000000 12 H 1.823163 0.000000 13 H 3.071870 3.019401 0.000000 14 H 4.460189 4.497388 4.954921 0.000000 15 H 2.969990 3.520766 1.809675 3.684814 0.000000 16 H 3.595586 4.099087 3.677911 1.807318 2.075560 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 1.172332 0.761407 -0.435497 2 6 0 0.390335 1.390975 0.547154 3 6 0 0.575428 -1.385285 0.521433 4 6 0 1.250291 -0.645587 -0.457975 5 1 0 2.109512 1.245323 -0.775299 6 1 0 2.227526 -1.010282 -0.833777 7 6 0 -1.565453 0.614448 -0.198971 8 1 0 -2.279650 1.111563 0.485568 9 1 0 -1.630171 1.057979 -1.212122 10 6 0 -1.560650 -0.729718 -0.168212 11 1 0 -2.218400 -1.207386 0.580894 12 1 0 -1.660461 -1.220925 -1.154746 13 1 0 0.578001 -2.470987 0.440063 14 1 0 0.296060 2.475556 0.498905 15 1 0 0.583360 -1.043686 1.552587 16 1 0 0.420525 1.025400 1.570331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4306472 3.4087221 2.3257969 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 140.0729410607 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000199 -0.000449 -0.002655 Ang= -0.31 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) = 0.198220205817 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0093 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 0.009485404 0.022449328 0.045435290 2 6 -0.023176097 -0.010121014 -0.027710573 3 6 -0.021091332 -0.006752304 -0.029460774 4 6 0.020487776 -0.011578342 0.045840859 5 1 0.003138832 -0.012805295 -0.028893530 6 1 -0.005563862 0.011951685 -0.029098453 7 6 0.022259705 -0.045849110 -0.007469831 8 1 -0.003510166 -0.010292924 0.017847528 9 1 -0.007012464 -0.012369412 0.014606124 10 6 -0.008736438 0.048308933 -0.004167715 11 1 -0.009517605 0.006147883 0.016648835 12 1 -0.014665938 0.006609956 0.015342472 13 1 -0.000571037 0.008116664 -0.005222334 14 1 0.005031700 -0.006466267 -0.005366725 15 1 0.021122276 -0.004428294 -0.009195841 16 1 0.012319245 0.017078512 -0.009135330 ------------------------------------------------------------------- Cartesian Forces: Max 0.048308933 RMS 0.019476517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057308665 RMS 0.010994997 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.09830 0.00150 0.00197 0.00923 0.00963 Eigenvalues --- 0.01662 0.01935 0.02310 0.02857 0.03263 Eigenvalues --- 0.03314 0.03529 0.03685 0.03794 0.04207 Eigenvalues --- 0.04340 0.04448 0.04768 0.04889 0.05738 Eigenvalues --- 0.06755 0.07125 0.07657 0.08072 0.09526 Eigenvalues --- 0.10558 0.15538 0.16602 0.31382 0.31795 Eigenvalues --- 0.32093 0.32361 0.34018 0.34362 0.36207 Eigenvalues --- 0.37983 0.38793 0.38844 0.43690 0.44143 Eigenvalues --- 0.60661 0.93152 Eigenvectors required to have negative eigenvalues: R4 R8 D25 D24 D6 1 -0.59800 -0.59483 -0.16519 -0.16344 0.16153 D3 D42 D40 R7 R1 1 0.15853 0.13636 -0.13134 0.11523 0.11376 RFO step: Lambda0=1.547572102D-03 Lambda=-6.28999567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.06683249 RMS(Int)= 0.00298443 Iteration 2 RMS(Cart)= 0.00248476 RMS(Int)= 0.00169513 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00169513 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65470 -0.01188 0.00000 -0.03678 -0.03651 2.61819 R2 2.66325 0.00394 0.00000 0.01422 0.01472 2.67797 R3 2.09406 -0.00304 0.00000 -0.00910 -0.00910 2.08496 R4 4.21913 -0.02945 0.00000 -0.06983 -0.06996 4.14917 R5 2.05931 0.00813 0.00000 0.01139 0.01139 2.07069 R6 2.05403 0.00781 0.00000 0.01220 0.01220 2.06622 R7 2.64685 -0.01098 0.00000 -0.03188 -0.03166 2.61519 R8 4.41897 -0.03171 0.00000 -0.12623 -0.12643 4.29255 R9 2.05744 0.00818 0.00000 0.01180 0.01180 2.06924 R10 2.05279 0.00790 0.00000 0.01262 0.01262 2.06541 R11 2.09514 -0.00309 0.00000 -0.00956 -0.00956 2.08558 R12 2.09222 -0.00079 0.00000 -0.01018 -0.01018 2.08205 R13 2.09358 -0.00078 0.00000 -0.00778 -0.00778 2.08580 R14 2.54079 0.05731 0.00000 0.02893 0.02843 2.56922 R15 2.08895 -0.00064 0.00000 -0.00835 -0.00835 2.08060 R16 2.09111 -0.00076 0.00000 -0.00746 -0.00746 2.08365 A1 2.08215 0.00439 0.00000 0.01392 0.01286 2.09501 A2 2.08240 -0.00038 0.00000 0.01427 0.01087 2.09326 A3 1.96525 0.00406 0.00000 0.03913 0.03610 2.00134 A4 1.66895 0.00488 0.00000 0.01469 0.01531 1.68427 A5 2.05242 0.00438 0.00000 0.02417 0.02310 2.07552 A6 2.08549 -0.00003 0.00000 0.02230 0.02089 2.10637 A7 1.82924 -0.00899 0.00000 -0.03275 -0.03304 1.79620 A8 1.79459 -0.00968 0.00000 -0.09648 -0.09671 1.69788 A9 1.95932 0.00404 0.00000 0.02462 0.02033 1.97965 A10 1.65675 0.00529 0.00000 0.01875 0.01941 1.67616 A11 2.06375 0.00404 0.00000 0.01983 0.01889 2.08264 A12 2.08767 -0.00004 0.00000 0.02165 0.02050 2.10817 A13 1.83349 -0.00897 0.00000 -0.03260 -0.03289 1.80060 A14 1.77058 -0.01006 0.00000 -0.09631 -0.09663 1.67395 A15 1.96547 0.00389 0.00000 0.02317 0.01901 1.98448 A16 2.08223 0.00475 0.00000 0.01549 0.01426 2.09649 A17 1.96336 0.00379 0.00000 0.03718 0.03405 1.99740 A18 2.08058 -0.00029 0.00000 0.01673 0.01324 2.09382 A19 1.77449 -0.01018 0.00000 -0.07634 -0.07514 1.69935 A20 1.79009 -0.01016 0.00000 -0.07197 -0.07118 1.71892 A21 1.91446 -0.00367 0.00000 -0.00095 -0.00129 1.91317 A22 1.92622 0.00034 0.00000 0.02795 0.02128 1.94750 A23 2.02310 0.01214 0.00000 0.05491 0.05281 2.07591 A24 2.00575 0.00624 0.00000 0.03407 0.03203 2.03778 A25 1.86532 -0.00221 0.00000 0.02100 0.02059 1.88590 A26 1.79521 -0.01006 0.00000 -0.07898 -0.07852 1.71669 A27 1.79351 -0.01120 0.00000 -0.08644 -0.08590 1.70761 A28 2.03239 0.01123 0.00000 0.04600 0.04481 2.07720 A29 2.00762 0.00615 0.00000 0.03586 0.03473 2.04235 A30 1.93764 0.00046 0.00000 0.02733 0.01974 1.95738 D1 -1.15311 0.00145 0.00000 0.02982 0.03013 -1.12298 D2 -3.07215 0.00776 0.00000 0.05220 0.05270 -3.01945 D3 0.73487 -0.00696 0.00000 -0.06881 -0.06938 0.66549 D4 2.59711 -0.01434 0.00000 -0.10367 -0.10342 2.49369 D5 0.67807 -0.00803 0.00000 -0.08129 -0.08085 0.59722 D6 -1.79810 -0.02275 0.00000 -0.20230 -0.20293 -2.00103 D7 -0.02958 0.00006 0.00000 0.00461 0.00449 -0.02509 D8 -2.59407 -0.01337 0.00000 -0.11562 -0.11706 -2.71113 D9 2.54157 0.01338 0.00000 0.12220 0.12357 2.66514 D10 -0.02292 -0.00005 0.00000 0.00197 0.00202 -0.02090 D11 -3.08354 0.00008 0.00000 -0.01053 -0.01113 -3.09467 D12 -1.09019 -0.00631 0.00000 -0.02973 -0.02836 -1.11855 D13 1.04900 -0.00658 0.00000 -0.03111 -0.03058 1.01841 D14 -0.98048 0.00412 0.00000 0.01182 0.00986 -0.97062 D15 1.01286 -0.00227 0.00000 -0.00738 -0.00737 1.00549 D16 -3.13113 -0.00254 0.00000 -0.00876 -0.00959 -3.14073 D17 1.07059 0.00100 0.00000 -0.01404 -0.01427 1.05632 D18 3.06394 -0.00538 0.00000 -0.03324 -0.03151 3.03243 D19 -1.08006 -0.00565 0.00000 -0.03462 -0.03373 -1.11379 D20 1.13377 -0.00145 0.00000 -0.02634 -0.02675 1.10702 D21 -2.62352 0.01438 0.00000 0.10858 0.10832 -2.51520 D22 3.05378 -0.00760 0.00000 -0.04751 -0.04798 3.00580 D23 -0.70351 0.00822 0.00000 0.08740 0.08709 -0.61642 D24 -0.71885 0.00715 0.00000 0.07005 0.07047 -0.64838 D25 1.80704 0.02298 0.00000 0.20497 0.20554 2.01258 D26 -0.93368 0.00630 0.00000 0.02410 0.02364 -0.91004 D27 -3.08281 -0.00038 0.00000 0.00188 0.00332 -3.07949 D28 1.18630 0.00676 0.00000 0.03167 0.02973 1.21603 D29 -3.04552 0.00240 0.00000 0.00462 0.00543 -3.04009 D30 1.08854 -0.00428 0.00000 -0.01761 -0.01490 1.07364 D31 -0.92554 0.00287 0.00000 0.01219 0.01152 -0.91402 D32 1.18809 0.00553 0.00000 0.03044 0.02943 1.21752 D33 -0.96104 -0.00116 0.00000 0.00822 0.00911 -0.95193 D34 -2.97511 0.00599 0.00000 0.03801 0.03552 -2.93960 D35 -0.06564 0.00004 0.00000 0.00378 0.00378 -0.06186 D36 1.92830 -0.00777 0.00000 -0.05484 -0.05575 1.87255 D37 -2.04399 0.01191 0.00000 0.07717 0.07796 -1.96603 D38 -2.06191 0.00808 0.00000 0.06770 0.06891 -1.99300 D39 -0.06798 0.00026 0.00000 0.00908 0.00938 -0.05860 D40 2.24292 0.01995 0.00000 0.14109 0.14309 2.38601 D41 1.93976 -0.01145 0.00000 -0.06677 -0.06775 1.87201 D42 -2.34949 -0.01927 0.00000 -0.12540 -0.12728 -2.47677 D43 -0.03859 0.00042 0.00000 0.00662 0.00643 -0.03216 Item Value Threshold Converged? Maximum Force 0.057309 0.000450 NO RMS Force 0.010995 0.000300 NO Maximum Displacement 0.190144 0.001800 NO RMS Displacement 0.067218 0.001200 NO Predicted change in Energy=-3.834713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794612 -0.217856 0.069012 2 6 0 2.143428 -0.450306 0.284046 3 6 0 1.147128 2.171939 0.306273 4 6 0 0.295113 1.108310 0.065561 5 1 0 0.053048 -0.988528 0.340017 6 1 0 -0.776699 1.193253 0.314618 7 6 0 2.861521 0.556316 -1.530318 8 1 0 3.933019 0.335619 -1.399609 9 1 0 2.398456 -0.108738 -2.279689 10 6 0 2.451463 1.852566 -1.525803 11 1 0 3.190914 2.645940 -1.336112 12 1 0 1.712648 2.146862 -2.289552 13 1 0 0.778629 3.194660 0.174889 14 1 0 2.530583 -1.468868 0.168539 15 1 0 1.955911 2.086750 1.036474 16 1 0 2.704705 0.148771 1.006261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385488 0.000000 3 C 2.427278 2.805223 0.000000 4 C 1.417120 2.427610 1.383900 0.000000 5 H 1.103312 2.159283 3.344652 2.128532 0.000000 6 H 2.126163 3.351024 2.158474 1.103642 2.334371 7 C 2.725676 2.195646 2.987047 3.072129 3.711094 8 H 3.508957 2.579730 3.747438 3.997266 4.453520 9 H 2.846158 2.598932 3.668039 3.377196 3.624615 10 C 3.094388 2.945108 2.271517 2.781403 4.159988 11 H 3.989732 3.648133 2.664426 3.565761 5.085761 12 H 3.463742 3.681611 2.656831 2.938461 4.415833 13 H 3.414196 3.893632 1.094994 2.144434 4.248858 14 H 2.142085 1.095764 3.897229 3.413177 2.529488 15 H 2.756049 2.652916 1.092969 2.158302 3.682835 16 H 2.159006 1.093399 2.647496 2.758943 2.961185 6 7 8 9 10 6 H 0.000000 7 C 4.128695 0.000000 8 H 5.084836 1.101771 0.000000 9 H 4.302002 1.103759 1.823973 0.000000 10 C 3.773974 1.359571 2.124162 2.101873 0.000000 11 H 4.536206 2.124322 2.427413 3.017711 1.101005 12 H 3.726651 2.103850 3.000442 2.357576 1.102620 13 H 2.538543 3.769222 4.539090 4.422809 2.737142 14 H 4.248098 2.664021 2.771658 2.803789 3.729475 15 H 2.964216 3.122623 3.593037 4.001619 2.620244 16 H 3.699931 2.573891 2.707744 3.310222 3.062417 11 12 13 14 15 11 H 0.000000 12 H 1.828496 0.000000 13 H 2.898851 2.836149 0.000000 14 H 4.430762 4.448003 4.981754 0.000000 15 H 2.732597 3.335452 1.831881 3.704858 0.000000 16 H 3.458173 3.979815 3.698431 1.829987 2.077827 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 1.178032 0.765260 -0.391445 2 6 0 0.369377 1.404297 0.534452 3 6 0 0.538917 -1.395696 0.510486 4 6 0 1.251202 -0.649816 -0.412276 5 1 0 2.069273 1.278377 -0.791068 6 1 0 2.183005 -1.052590 -0.845339 7 6 0 -1.538508 0.622430 -0.220214 8 1 0 -2.198434 1.163418 0.476728 9 1 0 -1.525565 1.095763 -1.217246 10 6 0 -1.519750 -0.736620 -0.187582 11 1 0 -2.121413 -1.260945 0.570902 12 1 0 -1.524694 -1.261055 -1.157485 13 1 0 0.501116 -2.484958 0.405172 14 1 0 0.235423 2.489388 0.461433 15 1 0 0.424476 -1.049677 1.540902 16 1 0 0.281188 1.023152 1.555468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001304 3.5635176 2.3625885 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 140.7310591763 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000027 0.010263 0.000359 Ang= 1.18 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) = 0.159445841907 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003971212 0.023590643 0.037873213 2 6 -0.006018331 -0.009249884 -0.017432618 3 6 -0.008703284 0.002040553 -0.019994826 4 6 0.012092593 -0.019787117 0.038276719 5 1 0.001234927 -0.008855013 -0.024740749 6 1 -0.004382811 0.007835227 -0.024774140 7 6 0.013103973 -0.021727319 -0.008094223 8 1 -0.002289356 -0.004816350 0.013392279 9 1 -0.005562170 -0.007675864 0.009912030 10 6 -0.002892003 0.024664326 -0.004296709 11 1 -0.005600967 0.002344494 0.012624477 12 1 -0.010208329 0.003048926 0.010940908 13 1 -0.000162732 0.003127392 -0.002025053 14 1 0.002037583 -0.002555459 -0.002056370 15 1 0.013408061 -0.002868653 -0.009984062 16 1 0.007914058 0.010884097 -0.009620876 ------------------------------------------------------------------- Cartesian Forces: Max 0.038276719 RMS 0.013739611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026845982 RMS 0.006864782 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.09602 0.00166 0.00240 0.00923 0.00962 Eigenvalues --- 0.01665 0.01857 0.02293 0.02836 0.03189 Eigenvalues --- 0.03253 0.03406 0.03578 0.03706 0.04159 Eigenvalues --- 0.04290 0.04416 0.04596 0.04729 0.05633 Eigenvalues --- 0.06742 0.07137 0.07490 0.08056 0.09375 Eigenvalues --- 0.10303 0.15346 0.16556 0.31382 0.31794 Eigenvalues --- 0.32079 0.32352 0.34019 0.34358 0.36341 Eigenvalues --- 0.37960 0.38794 0.38844 0.43645 0.44129 Eigenvalues --- 0.60449 0.92809 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 -0.61806 -0.60701 -0.15771 0.15256 -0.14336 D6 D42 D40 R7 R1 1 0.13979 0.13055 -0.12105 0.11229 0.10964 RFO step: Lambda0=1.517718927D-03 Lambda=-4.22055438D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.06447212 RMS(Int)= 0.00783827 Iteration 2 RMS(Cart)= 0.00648809 RMS(Int)= 0.00225259 Iteration 3 RMS(Cart)= 0.00005444 RMS(Int)= 0.00225183 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00225183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61819 0.00042 0.00000 -0.00512 -0.00482 2.61337 R2 2.67797 -0.00545 0.00000 -0.01441 -0.01374 2.66423 R3 2.08496 -0.00072 0.00000 -0.00518 -0.00518 2.07978 R4 4.14917 -0.01826 0.00000 -0.02305 -0.02318 4.12599 R5 2.07069 0.00331 0.00000 0.00491 0.00491 2.07561 R6 2.06622 0.00367 0.00000 0.00840 0.00840 2.07462 R7 2.61519 -0.00070 0.00000 -0.00786 -0.00748 2.60771 R8 4.29255 -0.02145 0.00000 -0.11156 -0.11187 4.18068 R9 2.06924 0.00322 0.00000 0.00519 0.00519 2.07443 R10 2.06541 0.00348 0.00000 0.00809 0.00809 2.07350 R11 2.08558 -0.00073 0.00000 -0.00507 -0.00507 2.08051 R12 2.08205 0.00033 0.00000 -0.00460 -0.00460 2.07744 R13 2.08580 0.00023 0.00000 -0.00398 -0.00398 2.08182 R14 2.56922 0.02685 0.00000 0.02084 0.02017 2.58939 R15 2.08060 0.00010 0.00000 -0.00493 -0.00493 2.07566 R16 2.08365 0.00008 0.00000 -0.00425 -0.00425 2.07940 A1 2.09501 0.00193 0.00000 0.01219 0.01030 2.10531 A2 2.09326 0.00040 0.00000 0.01094 0.00450 2.09777 A3 2.00134 0.00285 0.00000 0.04957 0.04372 2.04506 A4 1.68427 0.00400 0.00000 0.02443 0.02518 1.70945 A5 2.07552 0.00264 0.00000 0.02135 0.02003 2.09554 A6 2.10637 -0.00014 0.00000 0.01213 0.01115 2.11752 A7 1.79620 -0.00540 0.00000 -0.02925 -0.02956 1.76664 A8 1.69788 -0.00779 0.00000 -0.10905 -0.10952 1.58836 A9 1.97965 0.00200 0.00000 0.02338 0.01904 1.99869 A10 1.67616 0.00457 0.00000 0.03450 0.03545 1.71161 A11 2.08264 0.00229 0.00000 0.01772 0.01647 2.09911 A12 2.10817 -0.00001 0.00000 0.01368 0.01328 2.12146 A13 1.80060 -0.00562 0.00000 -0.03512 -0.03539 1.76521 A14 1.67395 -0.00817 0.00000 -0.11297 -0.11368 1.56027 A15 1.98448 0.00196 0.00000 0.02183 0.01691 2.00139 A16 2.09649 0.00226 0.00000 0.01414 0.01222 2.10872 A17 1.99740 0.00282 0.00000 0.04930 0.04335 2.04076 A18 2.09382 0.00020 0.00000 0.01085 0.00416 2.09798 A19 1.69935 -0.00633 0.00000 -0.07584 -0.07419 1.62516 A20 1.71892 -0.00644 0.00000 -0.07181 -0.07055 1.64836 A21 1.91317 -0.00204 0.00000 -0.00889 -0.00956 1.90361 A22 1.94750 0.00021 0.00000 0.03028 0.02368 1.97118 A23 2.07591 0.00620 0.00000 0.04285 0.03950 2.11541 A24 2.03778 0.00326 0.00000 0.03089 0.02830 2.06608 A25 1.88590 -0.00048 0.00000 0.02438 0.02356 1.90946 A26 1.71669 -0.00678 0.00000 -0.09166 -0.09039 1.62630 A27 1.70761 -0.00767 0.00000 -0.09386 -0.09277 1.61483 A28 2.07720 0.00585 0.00000 0.04001 0.03773 2.11493 A29 2.04235 0.00334 0.00000 0.03287 0.03139 2.07374 A30 1.95738 0.00017 0.00000 0.02874 0.01972 1.97710 D1 -1.12298 0.00234 0.00000 0.03762 0.03767 -1.08531 D2 -3.01945 0.00544 0.00000 0.05048 0.05045 -2.96899 D3 0.66549 -0.00442 0.00000 -0.07356 -0.07412 0.59137 D4 2.49369 -0.01076 0.00000 -0.14877 -0.14817 2.34552 D5 0.59722 -0.00767 0.00000 -0.13590 -0.13539 0.46183 D6 -2.00103 -0.01753 0.00000 -0.25995 -0.25996 -2.26099 D7 -0.02509 0.00013 0.00000 0.00698 0.00684 -0.01826 D8 -2.71113 -0.01170 0.00000 -0.16225 -0.16527 -2.87640 D9 2.66514 0.01196 0.00000 0.17464 0.17741 2.84255 D10 -0.02090 0.00013 0.00000 0.00542 0.00531 -0.01559 D11 -3.09467 -0.00126 0.00000 -0.02896 -0.02909 -3.12376 D12 -1.11855 -0.00373 0.00000 -0.02895 -0.02752 -1.14607 D13 1.01841 -0.00419 0.00000 -0.03458 -0.03360 0.98481 D14 -0.97062 0.00142 0.00000 -0.00604 -0.00787 -0.97849 D15 1.00549 -0.00106 0.00000 -0.00602 -0.00630 0.99919 D16 -3.14073 -0.00151 0.00000 -0.01166 -0.01238 3.13008 D17 1.05632 -0.00032 0.00000 -0.02346 -0.02330 1.03302 D18 3.03243 -0.00280 0.00000 -0.02344 -0.02172 3.01071 D19 -1.11379 -0.00326 0.00000 -0.02908 -0.02781 -1.14159 D20 1.10702 -0.00226 0.00000 -0.03302 -0.03331 1.07371 D21 -2.51520 0.01094 0.00000 0.15551 0.15464 -2.36057 D22 3.00580 -0.00537 0.00000 -0.04759 -0.04751 2.95829 D23 -0.61642 0.00784 0.00000 0.14093 0.14043 -0.47598 D24 -0.64838 0.00456 0.00000 0.07621 0.07666 -0.57172 D25 2.01258 0.01776 0.00000 0.26473 0.26460 2.27719 D26 -0.91004 0.00386 0.00000 0.03100 0.03005 -0.87999 D27 -3.07949 0.00083 0.00000 0.02157 0.02309 -3.05640 D28 1.21603 0.00381 0.00000 0.03244 0.02991 1.24594 D29 -3.04009 0.00139 0.00000 0.00990 0.01077 -3.02932 D30 1.07364 -0.00164 0.00000 0.00047 0.00381 1.07745 D31 -0.91402 0.00134 0.00000 0.01134 0.01062 -0.90340 D32 1.21752 0.00316 0.00000 0.03013 0.02838 1.24590 D33 -0.95193 0.00013 0.00000 0.02069 0.02142 -0.93052 D34 -2.93960 0.00311 0.00000 0.03157 0.02823 -2.91136 D35 -0.06186 -0.00007 0.00000 0.00150 0.00144 -0.06042 D36 1.87255 -0.00578 0.00000 -0.07530 -0.07643 1.79612 D37 -1.96603 0.00798 0.00000 0.08463 0.08518 -1.88085 D38 -1.99300 0.00588 0.00000 0.08021 0.08154 -1.91146 D39 -0.05860 0.00018 0.00000 0.00341 0.00367 -0.05493 D40 2.38601 0.01394 0.00000 0.16334 0.16528 2.55129 D41 1.87201 -0.00768 0.00000 -0.07713 -0.07793 1.79409 D42 -2.47677 -0.01339 0.00000 -0.15394 -0.15580 -2.63256 D43 -0.03216 0.00037 0.00000 0.00600 0.00581 -0.02635 Item Value Threshold Converged? Maximum Force 0.026846 0.000450 NO RMS Force 0.006865 0.000300 NO Maximum Displacement 0.217774 0.001800 NO RMS Displacement 0.068407 0.001200 NO Predicted change in Energy=-2.986113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796238 -0.215164 0.117656 2 6 0 2.146803 -0.463624 0.281243 3 6 0 1.156358 2.178267 0.282810 4 6 0 0.305088 1.106334 0.108071 5 1 0 0.063123 -1.022788 0.264424 6 1 0 -0.781084 1.235458 0.233240 7 6 0 2.860088 0.550818 -1.515776 8 1 0 3.909960 0.291666 -1.317923 9 1 0 2.368448 -0.149301 -2.209864 10 6 0 2.434003 1.852946 -1.493746 11 1 0 3.117603 2.670493 -1.227705 12 1 0 1.635320 2.161426 -2.184948 13 1 0 0.801424 3.201583 0.104259 14 1 0 2.542711 -1.476379 0.126365 15 1 0 2.045896 2.106881 0.921233 16 1 0 2.772498 0.178075 0.915267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382938 0.000000 3 C 2.426000 2.821449 0.000000 4 C 1.409850 2.426246 1.379941 0.000000 5 H 1.100570 2.157468 3.382640 2.148523 0.000000 6 H 2.146069 3.385514 2.155233 1.100959 2.411085 7 C 2.741223 2.183379 2.964152 3.077905 3.669926 8 H 3.465982 2.497302 3.701883 3.961344 4.362312 9 H 2.809543 2.520623 3.619414 3.347670 3.492793 10 C 3.091273 2.932501 2.212320 2.766862 4.120931 11 H 3.940273 3.611380 2.523970 3.484413 5.019623 12 H 3.413828 3.637939 2.513865 2.853186 4.313982 13 H 3.416778 3.908339 1.097741 2.153238 4.291393 14 H 2.154276 1.098364 3.911890 3.417264 2.524512 15 H 2.756678 2.650898 1.097250 2.166273 3.762660 16 H 2.167123 1.097842 2.648147 2.757053 3.034202 6 7 8 9 10 6 H 0.000000 7 C 4.097063 0.000000 8 H 5.030184 1.099335 0.000000 9 H 4.219700 1.101651 1.834740 0.000000 10 C 3.701426 1.370245 2.155681 2.127466 0.000000 11 H 4.403800 2.154604 2.508942 3.078491 1.098394 12 H 3.541760 2.131175 3.069483 2.424367 1.100370 13 H 2.527176 3.726817 4.489234 4.363388 2.652877 14 H 4.291048 2.628094 2.661075 2.692484 3.704184 15 H 3.037191 3.003872 3.432719 3.872746 2.459112 16 H 3.769770 2.461012 2.508757 3.168103 2.953492 11 12 13 14 15 11 H 0.000000 12 H 1.836472 0.000000 13 H 2.724128 2.649109 0.000000 14 H 4.400062 4.404446 4.991583 0.000000 15 H 2.466607 3.133673 1.847845 3.703834 0.000000 16 H 3.305083 3.852037 3.699253 1.847264 2.061135 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 1.216895 0.744072 -0.342426 2 6 0 0.372322 1.411996 0.525383 3 6 0 0.478807 -1.407341 0.501449 4 6 0 1.260514 -0.664994 -0.359998 5 1 0 2.047612 1.278731 -0.827508 6 1 0 2.116582 -1.130958 -0.871991 7 6 0 -1.521030 0.648038 -0.248392 8 1 0 -2.117741 1.230978 0.467607 9 1 0 -1.419650 1.143898 -1.226901 10 6 0 -1.501545 -0.721448 -0.207149 11 1 0 -2.040625 -1.274526 0.573855 12 1 0 -1.411030 -1.279275 -1.151316 13 1 0 0.387078 -2.493181 0.368888 14 1 0 0.223319 2.495417 0.423408 15 1 0 0.231010 -1.046204 1.507498 16 1 0 0.147662 1.013185 1.523249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3946437 3.6582052 2.3782528 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 141.2181259523 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.000806 0.011370 0.007658 Ang= 1.57 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) = 0.130250256194 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 0.004048473 0.009217564 0.028772841 2 6 -0.006916904 -0.005271827 -0.009750214 3 6 -0.005882544 0.000322338 -0.011296027 4 6 0.006684668 -0.005799835 0.029154520 5 1 0.000601503 -0.004255984 -0.018379089 6 1 -0.001979615 0.003649342 -0.018241583 7 6 0.004868366 -0.002347614 -0.008415841 8 1 -0.001584027 -0.000699329 0.008276555 9 1 -0.003223644 -0.003446855 0.005650485 10 6 0.002097771 0.005232982 -0.006353330 11 1 -0.001494326 -0.000366142 0.007109956 12 1 -0.005284119 0.000482421 0.005660286 13 1 -0.000735995 0.000414932 0.000866829 14 1 -0.000315296 -0.000518952 0.000589304 15 1 0.005693633 -0.001466509 -0.006512828 16 1 0.003422055 0.004853469 -0.007131865 ------------------------------------------------------------------- Cartesian Forces: Max 0.029154520 RMS 0.008506253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011181058 RMS 0.003461741 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.09641 0.00163 0.00312 0.00921 0.00960 Eigenvalues --- 0.01661 0.01883 0.02276 0.02786 0.03004 Eigenvalues --- 0.03224 0.03373 0.03578 0.03610 0.04109 Eigenvalues --- 0.04365 0.04383 0.04601 0.04690 0.05548 Eigenvalues --- 0.06711 0.07065 0.07088 0.08014 0.09041 Eigenvalues --- 0.09938 0.15069 0.16476 0.31380 0.31794 Eigenvalues --- 0.32071 0.32335 0.34026 0.34353 0.36403 Eigenvalues --- 0.37924 0.38794 0.38843 0.43673 0.44112 Eigenvalues --- 0.60235 0.92728 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 0.61715 0.60167 0.15770 -0.15310 0.15052 D6 D42 D40 R7 R1 1 -0.14732 -0.13712 0.12765 -0.11259 -0.11056 RFO step: Lambda0=1.885086512D-06 Lambda=-1.99458429D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05610627 RMS(Int)= 0.00481666 Iteration 2 RMS(Cart)= 0.00417717 RMS(Int)= 0.00197646 Iteration 3 RMS(Cart)= 0.00002048 RMS(Int)= 0.00197631 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00197631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61337 -0.00516 0.00000 -0.01257 -0.01223 2.60114 R2 2.66423 -0.00102 0.00000 -0.01949 -0.01897 2.64526 R3 2.07978 0.00027 0.00000 -0.00206 -0.00206 2.07771 R4 4.12599 -0.00651 0.00000 -0.12476 -0.12486 4.00113 R5 2.07561 0.00028 0.00000 0.00067 0.00067 2.07627 R6 2.07462 0.00067 0.00000 0.00552 0.00552 2.08014 R7 2.60771 -0.00337 0.00000 -0.00597 -0.00577 2.60194 R8 4.18068 -0.00727 0.00000 -0.10212 -0.10238 4.07830 R9 2.07443 0.00048 0.00000 0.00116 0.00116 2.07559 R10 2.07350 0.00092 0.00000 0.00619 0.00619 2.07969 R11 2.08051 0.00031 0.00000 -0.00239 -0.00239 2.07812 R12 2.07744 0.00014 0.00000 0.00100 0.00100 2.07844 R13 2.08182 0.00007 0.00000 -0.00124 -0.00124 2.08058 R14 2.58939 0.00366 0.00000 0.01243 0.01191 2.60130 R15 2.07566 0.00052 0.00000 0.00183 0.00183 2.07750 R16 2.07940 0.00042 0.00000 0.00064 0.00064 2.08004 A1 2.10531 0.00110 0.00000 0.01223 0.00983 2.11514 A2 2.09777 -0.00003 0.00000 0.00082 -0.00747 2.09029 A3 2.04506 0.00118 0.00000 0.03818 0.03012 2.07519 A4 1.70945 0.00173 0.00000 0.03193 0.03272 1.74217 A5 2.09554 0.00114 0.00000 0.00756 0.00645 2.10199 A6 2.11752 -0.00017 0.00000 -0.00312 -0.00203 2.11549 A7 1.76664 -0.00207 0.00000 -0.00476 -0.00507 1.76157 A8 1.58836 -0.00401 0.00000 -0.06724 -0.06782 1.52054 A9 1.99869 0.00066 0.00000 0.01005 0.00930 2.00799 A10 1.71161 0.00173 0.00000 0.02839 0.02930 1.74091 A11 2.09911 0.00113 0.00000 0.00641 0.00537 2.10447 A12 2.12146 -0.00036 0.00000 -0.00720 -0.00620 2.11526 A13 1.76521 -0.00198 0.00000 -0.00146 -0.00169 1.76352 A14 1.56027 -0.00361 0.00000 -0.05723 -0.05792 1.50236 A15 2.00139 0.00055 0.00000 0.01068 0.01027 2.01166 A16 2.10872 0.00089 0.00000 0.01166 0.00921 2.11793 A17 2.04076 0.00141 0.00000 0.04212 0.03422 2.07498 A18 2.09798 -0.00002 0.00000 -0.00229 -0.01051 2.08747 A19 1.62516 -0.00334 0.00000 -0.05611 -0.05537 1.56979 A20 1.64836 -0.00378 0.00000 -0.05636 -0.05583 1.59253 A21 1.90361 0.00017 0.00000 0.01910 0.01819 1.92180 A22 1.97118 0.00063 0.00000 0.02361 0.02043 1.99161 A23 2.11541 0.00175 0.00000 0.00612 0.00480 2.12021 A24 2.06608 0.00118 0.00000 0.01858 0.01879 2.08487 A25 1.90946 -0.00016 0.00000 0.00340 0.00243 1.91190 A26 1.62630 -0.00297 0.00000 -0.03922 -0.03869 1.58761 A27 1.61483 -0.00349 0.00000 -0.04747 -0.04681 1.56803 A28 2.11493 0.00172 0.00000 0.00463 0.00325 2.11818 A29 2.07374 0.00104 0.00000 0.01194 0.01184 2.08558 A30 1.97710 0.00048 0.00000 0.02565 0.02355 2.00065 D1 -1.08531 0.00182 0.00000 0.04158 0.04136 -1.04395 D2 -2.96899 0.00280 0.00000 0.02392 0.02338 -2.94562 D3 0.59137 -0.00189 0.00000 -0.01895 -0.01926 0.57211 D4 2.34552 -0.00746 0.00000 -0.17107 -0.17014 2.17537 D5 0.46183 -0.00649 0.00000 -0.18873 -0.18813 0.27370 D6 -2.26099 -0.01118 0.00000 -0.23161 -0.23076 -2.49175 D7 -0.01826 0.00014 0.00000 0.00160 0.00171 -0.01655 D8 -2.87640 -0.00870 0.00000 -0.19751 -0.20095 -3.07735 D9 2.84255 0.00896 0.00000 0.20218 0.20542 3.04798 D10 -0.01559 0.00012 0.00000 0.00307 0.00277 -0.01282 D11 -3.12376 -0.00160 0.00000 -0.05268 -0.05282 3.10660 D12 -1.14607 -0.00167 0.00000 -0.04019 -0.03882 -1.18489 D13 0.98481 -0.00205 0.00000 -0.03956 -0.03825 0.94656 D14 -0.97849 -0.00043 0.00000 -0.03562 -0.03651 -1.01500 D15 0.99919 -0.00051 0.00000 -0.02313 -0.02250 0.97669 D16 3.13008 -0.00088 0.00000 -0.02251 -0.02193 3.10815 D17 1.03302 -0.00091 0.00000 -0.04116 -0.04151 0.99151 D18 3.01071 -0.00098 0.00000 -0.02867 -0.02751 2.98320 D19 -1.14159 -0.00136 0.00000 -0.02805 -0.02694 -1.16853 D20 1.07371 -0.00173 0.00000 -0.04276 -0.04250 1.03121 D21 -2.36057 0.00763 0.00000 0.17007 0.16882 -2.19175 D22 2.95829 -0.00259 0.00000 -0.02363 -0.02292 2.93537 D23 -0.47598 0.00677 0.00000 0.18920 0.18840 -0.28759 D24 -0.57172 0.00155 0.00000 0.00881 0.00924 -0.56249 D25 2.27719 0.01090 0.00000 0.22165 0.22056 2.49774 D26 -0.87999 0.00210 0.00000 0.02943 0.02817 -0.85182 D27 -3.05640 0.00164 0.00000 0.04157 0.04143 -3.01497 D28 1.24594 0.00165 0.00000 0.02243 0.02161 1.26755 D29 -3.02932 0.00092 0.00000 0.01375 0.01304 -3.01629 D30 1.07745 0.00046 0.00000 0.02590 0.02629 1.10374 D31 -0.90340 0.00047 0.00000 0.00676 0.00647 -0.89692 D32 1.24590 0.00128 0.00000 0.01511 0.01410 1.25999 D33 -0.93052 0.00082 0.00000 0.02726 0.02735 -0.90316 D34 -2.91136 0.00083 0.00000 0.00812 0.00753 -2.90383 D35 -0.06042 0.00016 0.00000 0.00585 0.00601 -0.05441 D36 1.79612 -0.00285 0.00000 -0.03971 -0.04020 1.75592 D37 -1.88085 0.00410 0.00000 0.05683 0.05692 -1.82393 D38 -1.91146 0.00339 0.00000 0.06076 0.06141 -1.85005 D39 -0.05493 0.00038 0.00000 0.01520 0.01521 -0.03972 D40 2.55129 0.00733 0.00000 0.11174 0.11232 2.66361 D41 1.79409 -0.00383 0.00000 -0.04225 -0.04216 1.75192 D42 -2.63256 -0.00685 0.00000 -0.08781 -0.08836 -2.72093 D43 -0.02635 0.00011 0.00000 0.00873 0.00875 -0.01760 Item Value Threshold Converged? Maximum Force 0.011181 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.178630 0.001800 NO RMS Displacement 0.057911 0.001200 NO Predicted change in Energy=-1.416409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810460 -0.204614 0.166210 2 6 0 2.159448 -0.462734 0.257090 3 6 0 1.169509 2.187397 0.266550 4 6 0 0.322134 1.107250 0.161357 5 1 0 0.093731 -1.038364 0.169897 6 1 0 -0.765499 1.269215 0.149013 7 6 0 2.836960 0.541069 -1.479670 8 1 0 3.873779 0.273380 -1.228576 9 1 0 2.328679 -0.188592 -2.128850 10 6 0 2.409243 1.849422 -1.467353 11 1 0 3.080244 2.667975 -1.170147 12 1 0 1.575643 2.153217 -2.118797 13 1 0 0.805140 3.204661 0.069585 14 1 0 2.545764 -1.475323 0.076522 15 1 0 2.100475 2.126830 0.850321 16 1 0 2.828766 0.195903 0.831455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376465 0.000000 3 C 2.420888 2.829004 0.000000 4 C 1.399812 2.418624 1.376890 0.000000 5 H 1.099478 2.146192 3.401789 2.157754 0.000000 6 H 2.157803 3.400977 2.145024 1.099695 2.462445 7 C 2.715081 2.117304 2.922340 3.055795 3.569452 8 H 3.399681 2.384952 3.634823 3.904028 4.238533 9 H 2.751826 2.407593 3.567484 3.309151 3.316828 10 C 3.073060 2.895197 2.158144 2.749461 4.047405 11 H 3.897375 3.561770 2.438434 3.437431 4.944888 12 H 3.371369 3.581741 2.419916 2.804360 4.197663 13 H 3.410649 3.913962 1.098356 2.154263 4.303420 14 H 2.152678 1.098717 3.917359 3.409019 2.492411 15 H 2.750960 2.657300 1.100525 2.162571 3.808996 16 H 2.162527 1.100765 2.652980 2.750053 3.072700 6 7 8 9 10 6 H 0.000000 7 C 4.020015 0.000000 8 H 4.940885 1.099863 0.000000 9 H 4.109477 1.100995 1.846956 0.000000 10 C 3.609469 1.376547 2.164669 2.144195 0.000000 11 H 4.299587 2.163035 2.523331 3.105469 1.099364 12 H 3.377184 2.144394 3.099631 2.459926 1.100708 13 H 2.493826 3.690963 4.437812 4.320701 2.602306 14 H 4.301419 2.563662 2.554382 2.562512 3.668258 15 H 3.072644 2.913057 3.301771 3.780042 2.354550 16 H 3.812672 2.336772 2.311229 3.026769 2.862629 11 12 13 14 15 11 H 0.000000 12 H 1.851684 0.000000 13 H 2.645952 2.547199 0.000000 14 H 4.359675 4.350501 4.993202 0.000000 15 H 2.309777 3.015262 1.857192 3.711138 0.000000 16 H 3.190735 3.755713 3.705150 1.855534 2.063793 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 1.222882 0.751164 -0.291770 2 6 0 0.322572 1.417151 0.508579 3 6 0 0.457034 -1.408589 0.489028 4 6 0 1.282289 -0.647293 -0.307973 5 1 0 1.959286 1.321082 -0.876368 6 1 0 2.056387 -1.139148 -0.914752 7 6 0 -1.489661 0.637984 -0.260634 8 1 0 -2.054033 1.219423 0.483080 9 1 0 -1.336027 1.160338 -1.217574 10 6 0 -1.464539 -0.737968 -0.228893 11 1 0 -1.977915 -1.301484 0.563253 12 1 0 -1.307877 -1.298820 -1.162950 13 1 0 0.373518 -2.492515 0.332452 14 1 0 0.156297 2.495722 0.381236 15 1 0 0.128758 -1.050047 1.476368 16 1 0 0.018146 1.010761 1.485234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4189533 3.7979782 2.4184497 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 142.0053814020 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000754 0.009366 -0.004564 Ang= -1.20 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) = 0.116592160191 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 -0.004191459 0.001159778 0.015869484 2 6 0.004470017 -0.001703275 -0.003444264 3 6 0.002673454 0.002279200 -0.005420978 4 6 -0.001716112 -0.001317959 0.015949870 5 1 -0.000951727 -0.000954657 -0.010254586 6 1 -0.001173885 -0.000033385 -0.010144122 7 6 0.002074680 -0.001982709 -0.005536360 8 1 0.000264848 0.001640160 0.001579408 9 1 -0.000561771 -0.000281635 0.000430270 10 6 -0.000935628 0.002072183 -0.003663181 11 1 0.000142103 -0.001113458 0.001663322 12 1 -0.000715959 0.000199144 0.001405286 13 1 -0.000573032 -0.000086190 0.001681794 14 1 -0.000509158 -0.000613729 0.001745856 15 1 0.000856210 0.000404770 -0.001298377 16 1 0.000847421 0.000331762 -0.000563424 ------------------------------------------------------------------- Cartesian Forces: Max 0.015949870 RMS 0.004325324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005368776 RMS 0.001676343 Search for a saddle point. Step number 6 out of a maximum of 99 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 --- -0.09613 0.00171 0.00305 0.00920 0.00950 Eigenvalues --- 0.01514 0.01666 0.02262 0.02701 0.02726 Eigenvalues --- 0.03198 0.03345 0.03507 0.03685 0.04073 Eigenvalues --- 0.04340 0.04352 0.04655 0.05088 0.05494 Eigenvalues --- 0.06267 0.06726 0.07147 0.07983 0.08465 Eigenvalues --- 0.09679 0.14900 0.16389 0.31379 0.31793 Eigenvalues --- 0.32061 0.32318 0.34025 0.34351 0.36479 Eigenvalues --- 0.37890 0.38795 0.38842 0.43678 0.44099 Eigenvalues --- 0.60076 0.92677 Eigenvectors required to have negative eigenvalues: R8 R4 D25 D6 D24 1 0.61176 0.59259 0.16502 -0.16267 0.15688 D3 D42 D40 R7 R1 1 -0.15328 -0.14322 0.13537 -0.11143 -0.11009 RFO step: Lambda0=1.352077969D-04 Lambda=-8.26095994D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.05751720 RMS(Int)= 0.00663595 Iteration 2 RMS(Cart)= 0.00686125 RMS(Int)= 0.00177432 Iteration 3 RMS(Cart)= 0.00002620 RMS(Int)= 0.00177405 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00177405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60114 0.00534 0.00000 0.02386 0.02408 2.62522 R2 2.64526 0.00135 0.00000 -0.02152 -0.02117 2.62409 R3 2.07771 0.00131 0.00000 -0.00050 -0.00050 2.07721 R4 4.00113 0.00323 0.00000 0.10874 0.10871 4.10983 R5 2.07627 0.00010 0.00000 0.00012 0.00012 2.07639 R6 2.08014 0.00042 0.00000 0.00250 0.00250 2.08264 R7 2.60194 0.00317 0.00000 0.03024 0.03038 2.63232 R8 4.07830 0.00033 0.00000 -0.23493 -0.23514 3.84316 R9 2.07559 -0.00019 0.00000 0.00265 0.00265 2.07824 R10 2.07969 0.00001 0.00000 0.00329 0.00329 2.08298 R11 2.07812 0.00127 0.00000 -0.00181 -0.00181 2.07631 R12 2.07844 0.00021 0.00000 0.00225 0.00225 2.08069 R13 2.08058 0.00019 0.00000 -0.00042 -0.00042 2.08016 R14 2.60130 0.00138 0.00000 0.01455 0.01420 2.61550 R15 2.07750 -0.00029 0.00000 0.00574 0.00574 2.08323 R16 2.08004 -0.00023 0.00000 0.00112 0.00112 2.08116 A1 2.11514 -0.00003 0.00000 -0.00383 -0.00468 2.11047 A2 2.09029 0.00088 0.00000 -0.00241 -0.00968 2.08061 A3 2.07519 -0.00051 0.00000 0.01887 0.01138 2.08656 A4 1.74217 -0.00055 0.00000 -0.02379 -0.02217 1.72000 A5 2.10199 0.00030 0.00000 -0.00676 -0.00794 2.09405 A6 2.11549 -0.00023 0.00000 -0.01659 -0.01568 2.09982 A7 1.76157 -0.00006 0.00000 0.02166 0.02130 1.78287 A8 1.52054 0.00109 0.00000 0.04819 0.04726 1.56780 A9 2.00799 -0.00024 0.00000 0.00786 0.00683 2.01482 A10 1.74091 -0.00002 0.00000 0.02368 0.02484 1.76575 A11 2.10447 0.00000 0.00000 -0.02357 -0.02534 2.07913 A12 2.11526 0.00022 0.00000 -0.00194 -0.00290 2.11236 A13 1.76352 -0.00035 0.00000 0.00603 0.00634 1.76986 A14 1.50236 0.00054 0.00000 0.05223 0.05138 1.55373 A15 2.01166 -0.00027 0.00000 -0.00160 -0.00267 2.00899 A16 2.11793 0.00013 0.00000 -0.00208 -0.00360 2.11433 A17 2.07498 -0.00073 0.00000 0.01599 0.00801 2.08299 A18 2.08747 0.00097 0.00000 0.00000 -0.00777 2.07970 A19 1.56979 0.00015 0.00000 0.03678 0.03643 1.60622 A20 1.59253 -0.00013 0.00000 0.01666 0.01667 1.60920 A21 1.92180 -0.00040 0.00000 -0.04513 -0.04595 1.87585 A22 1.99161 0.00074 0.00000 0.02917 0.02866 2.02027 A23 2.12021 -0.00054 0.00000 -0.02488 -0.02535 2.09487 A24 2.08487 0.00003 0.00000 -0.00373 -0.00273 2.08214 A25 1.91190 0.00130 0.00000 0.05237 0.05178 1.96368 A26 1.58761 -0.00086 0.00000 -0.01921 -0.01827 1.56934 A27 1.56803 -0.00134 0.00000 -0.01537 -0.01591 1.55212 A28 2.11818 -0.00051 0.00000 -0.02640 -0.02693 2.09125 A29 2.08558 0.00046 0.00000 0.01504 0.01570 2.10128 A30 2.00065 0.00041 0.00000 0.00295 0.00267 2.00332 D1 -1.04395 0.00037 0.00000 0.00994 0.00989 -1.03405 D2 -2.94562 0.00070 0.00000 0.00227 0.00187 -2.94375 D3 0.57211 0.00127 0.00000 0.04917 0.04910 0.62122 D4 2.17537 -0.00476 0.00000 -0.18211 -0.18128 1.99409 D5 0.27370 -0.00442 0.00000 -0.18978 -0.18930 0.08440 D6 -2.49175 -0.00386 0.00000 -0.14288 -0.14207 -2.63382 D7 -0.01655 0.00022 0.00000 0.04019 0.04005 0.02350 D8 -3.07735 -0.00503 0.00000 -0.15959 -0.16086 3.04498 D9 3.04798 0.00537 0.00000 0.22969 0.23095 -3.00426 D10 -0.01282 0.00012 0.00000 0.02991 0.03004 0.01721 D11 3.10660 -0.00102 0.00000 -0.04955 -0.04909 3.05751 D12 -1.18489 -0.00027 0.00000 -0.01937 -0.01834 -1.20323 D13 0.94656 -0.00040 0.00000 -0.02756 -0.02568 0.92088 D14 -1.01500 -0.00091 0.00000 -0.05778 -0.05840 -1.07340 D15 0.97669 -0.00016 0.00000 -0.02760 -0.02765 0.94904 D16 3.10815 -0.00029 0.00000 -0.03579 -0.03499 3.07315 D17 0.99151 -0.00094 0.00000 -0.03989 -0.03987 0.95163 D18 2.98320 -0.00020 0.00000 -0.00971 -0.00912 2.97408 D19 -1.16853 -0.00032 0.00000 -0.01790 -0.01646 -1.18500 D20 1.03121 -0.00038 0.00000 0.00651 0.00650 1.03770 D21 -2.19175 0.00484 0.00000 0.20842 0.20775 -1.98399 D22 2.93537 -0.00082 0.00000 0.02100 0.02087 2.95623 D23 -0.28759 0.00439 0.00000 0.22291 0.22212 -0.06546 D24 -0.56249 -0.00104 0.00000 -0.06940 -0.06926 -0.63174 D25 2.49774 0.00417 0.00000 0.13251 0.13200 2.62975 D26 -0.85182 -0.00011 0.00000 -0.02821 -0.03032 -0.88214 D27 -3.01497 0.00049 0.00000 -0.00450 -0.00565 -3.02062 D28 1.26755 0.00010 0.00000 -0.00710 -0.00841 1.25913 D29 -3.01629 0.00001 0.00000 -0.01327 -0.01417 -3.03046 D30 1.10374 0.00061 0.00000 0.01043 0.01050 1.11425 D31 -0.89692 0.00023 0.00000 0.00784 0.00774 -0.88919 D32 1.25999 0.00020 0.00000 -0.02131 -0.02197 1.23802 D33 -0.90316 0.00080 0.00000 0.00239 0.00270 -0.90046 D34 -2.90383 0.00042 0.00000 -0.00021 -0.00007 -2.90390 D35 -0.05441 -0.00004 0.00000 0.03250 0.03279 -0.02162 D36 1.75592 -0.00048 0.00000 0.03175 0.03121 1.78713 D37 -1.82393 0.00056 0.00000 0.01049 0.01005 -1.81388 D38 -1.85005 0.00033 0.00000 0.03034 0.03082 -1.81923 D39 -0.03972 -0.00010 0.00000 0.02960 0.02923 -0.01048 D40 2.66361 0.00094 0.00000 0.00833 0.00808 2.67169 D41 1.75192 -0.00045 0.00000 0.02136 0.02199 1.77391 D42 -2.72093 -0.00089 0.00000 0.02062 0.02040 -2.70053 D43 -0.01760 0.00015 0.00000 -0.00065 -0.00075 -0.01835 Item Value Threshold Converged? Maximum Force 0.005369 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.218693 0.001800 NO RMS Displacement 0.061087 0.001200 NO Predicted change in Energy=-5.692190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808952 -0.203156 0.217262 2 6 0 2.167201 -0.481049 0.305742 3 6 0 1.233242 2.181998 0.234041 4 6 0 0.348549 1.106731 0.195739 5 1 0 0.101842 -1.029066 0.055582 6 1 0 -0.720970 1.298988 0.033286 7 6 0 2.825049 0.544596 -1.495694 8 1 0 3.883751 0.340936 -1.272105 9 1 0 2.324193 -0.188138 -2.146802 10 6 0 2.341464 1.840078 -1.436564 11 1 0 3.016650 2.664963 -1.155538 12 1 0 1.475528 2.140016 -2.047350 13 1 0 0.852899 3.195309 0.039087 14 1 0 2.530608 -1.503892 0.135311 15 1 0 2.157205 2.136516 0.833382 16 1 0 2.828312 0.161861 0.909226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389206 0.000000 3 C 2.422657 2.822985 0.000000 4 C 1.388610 2.416742 1.392964 0.000000 5 H 1.099214 2.151420 3.409229 2.154561 0.000000 6 H 2.151963 3.403571 2.153824 1.098738 2.469281 7 C 2.749182 2.174829 2.864773 3.051228 3.506954 8 H 3.459572 2.472206 3.561346 3.903672 4.235858 9 H 2.808021 2.474958 3.532158 3.326763 3.239830 10 C 3.042784 2.907512 2.033713 2.678418 3.933750 11 H 3.870997 3.571316 2.311867 3.372358 4.858885 12 H 3.326146 3.589629 2.294605 2.714629 4.043812 13 H 3.403417 3.913325 1.099758 2.154314 4.290653 14 H 2.159336 1.098781 3.908797 3.402997 2.476029 15 H 2.769740 2.670235 1.102264 2.176760 3.853621 16 H 2.165610 1.102087 2.661029 2.747920 3.095263 6 7 8 9 10 6 H 0.000000 7 C 3.934608 0.000000 8 H 4.881123 1.101053 0.000000 9 H 4.029559 1.100771 1.864735 0.000000 10 C 3.439730 1.384061 2.157109 2.149046 0.000000 11 H 4.153191 2.156009 2.483255 3.098756 1.102400 12 H 3.140220 2.161226 3.104389 2.480005 1.101303 13 H 2.464372 3.642968 4.364944 4.288419 2.496002 14 H 4.294102 2.634991 2.686114 2.642321 3.699825 15 H 3.102499 2.899107 3.261617 3.783306 2.296624 16 H 3.828542 2.435187 2.429861 3.117041 2.925091 11 12 13 14 15 11 H 0.000000 12 H 1.856328 0.000000 13 H 2.527888 2.419614 0.000000 14 H 4.391114 4.376674 4.990638 0.000000 15 H 2.230180 2.960290 1.858269 3.725494 0.000000 16 H 3.250267 3.805846 3.723064 1.860728 2.086959 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 1.371047 0.469786 -0.288378 2 6 0 0.641043 1.337194 0.514487 3 6 0 0.095587 -1.432561 0.501268 4 6 0 1.111918 -0.894426 -0.284755 5 1 0 2.088247 0.883465 -1.011402 6 1 0 1.640576 -1.544842 -0.995180 7 6 0 -1.340941 0.920355 -0.277895 8 1 0 -1.819829 1.569683 0.471343 9 1 0 -1.102406 1.396738 -1.241149 10 6 0 -1.528764 -0.449999 -0.228146 11 1 0 -2.150573 -0.889508 0.569020 12 1 0 -1.457704 -1.055804 -1.145108 13 1 0 -0.199028 -2.481394 0.350872 14 1 0 0.725071 2.422912 0.367937 15 1 0 -0.128197 -1.022451 1.499625 16 1 0 0.304501 1.019104 1.514563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4103676 3.8512034 2.4541617 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 142.2368555645 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994474 0.005707 -0.000463 0.104828 Ang= 12.05 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) = 0.113300910907 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 0.004722035 -0.001471198 0.003294169 2 6 0.001978594 0.005324372 -0.009843016 3 6 0.002706800 -0.004121235 -0.003837365 4 6 0.000574967 0.002429724 0.004668001 5 1 -0.001464928 -0.000326435 -0.002296944 6 1 -0.001481846 -0.000268671 -0.002328019 7 6 -0.002498692 -0.010136651 0.009026329 8 1 -0.002312830 -0.000768170 0.001214046 9 1 0.001067535 -0.000498208 0.002045472 10 6 -0.006537497 0.010053874 0.004432760 11 1 0.002474715 -0.000263314 -0.003453421 12 1 0.002206449 -0.001003350 -0.004880027 13 1 -0.000128739 0.000456892 0.001620898 14 1 0.000129222 0.001122343 -0.000054314 15 1 -0.002057834 0.000362309 0.003341597 16 1 0.000622049 -0.000892281 -0.002950165 ------------------------------------------------------------------- Cartesian Forces: Max 0.010136651 RMS 0.003794248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013395878 RMS 0.002195345 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.09730 -0.00055 0.00402 0.00920 0.01013 Eigenvalues --- 0.01427 0.01658 0.02428 0.02585 0.02719 Eigenvalues --- 0.03251 0.03354 0.03639 0.03717 0.04262 Eigenvalues --- 0.04356 0.04582 0.05094 0.05340 0.05456 Eigenvalues --- 0.06029 0.06735 0.06983 0.07786 0.08034 Eigenvalues --- 0.09729 0.15057 0.16332 0.31378 0.31793 Eigenvalues --- 0.32091 0.32313 0.34030 0.34368 0.36456 Eigenvalues --- 0.37884 0.38796 0.38842 0.43691 0.44117 Eigenvalues --- 0.60022 0.92761 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D42 1 -0.64329 -0.56904 -0.16432 0.15576 0.14566 D25 D6 D40 R7 R1 1 -0.14311 0.13664 -0.13267 0.11316 0.11088 RFO step: Lambda0=5.498651470D-04 Lambda=-1.07490737D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.06465978 RMS(Int)= 0.00275225 Iteration 2 RMS(Cart)= 0.00322336 RMS(Int)= 0.00083362 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00083360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62522 -0.00244 0.00000 0.00471 0.00480 2.63002 R2 2.62409 0.00150 0.00000 0.00274 0.00296 2.62705 R3 2.07721 0.00153 0.00000 -0.00073 -0.00073 2.07649 R4 4.10983 -0.01340 0.00000 -0.17714 -0.17707 3.93276 R5 2.07639 -0.00099 0.00000 0.00141 0.00141 2.07781 R6 2.08264 -0.00176 0.00000 -0.00117 -0.00117 2.08148 R7 2.63232 -0.00078 0.00000 -0.00843 -0.00830 2.62402 R8 3.84316 0.00183 0.00000 0.17558 0.17536 4.01852 R9 2.07824 0.00018 0.00000 0.00176 0.00176 2.08000 R10 2.08298 0.00008 0.00000 0.00110 0.00110 2.08408 R11 2.07631 0.00174 0.00000 0.00053 0.00053 2.07685 R12 2.08069 -0.00184 0.00000 0.00113 0.00113 2.08182 R13 2.08016 -0.00136 0.00000 -0.00174 -0.00174 2.07842 R14 2.61550 0.00639 0.00000 0.00516 0.00495 2.62044 R15 2.08323 0.00044 0.00000 0.00179 0.00179 2.08503 R16 2.08116 0.00070 0.00000 0.00157 0.00157 2.08273 A1 2.11047 0.00048 0.00000 -0.00235 -0.00394 2.10652 A2 2.08061 0.00061 0.00000 -0.00381 -0.00669 2.07393 A3 2.08656 -0.00121 0.00000 -0.00649 -0.00926 2.07730 A4 1.72000 0.00033 0.00000 0.01270 0.01303 1.73302 A5 2.09405 0.00018 0.00000 -0.01780 -0.01796 2.07609 A6 2.09982 0.00086 0.00000 0.01581 0.01569 2.11551 A7 1.78287 -0.00072 0.00000 0.00462 0.00443 1.78730 A8 1.56780 -0.00115 0.00000 0.00738 0.00721 1.57502 A9 2.01482 -0.00042 0.00000 -0.00736 -0.00739 2.00743 A10 1.76575 -0.00021 0.00000 -0.04060 -0.04021 1.72554 A11 2.07913 0.00016 0.00000 -0.00319 -0.00320 2.07594 A12 2.11236 -0.00110 0.00000 -0.00660 -0.00600 2.10636 A13 1.76986 0.00030 0.00000 0.02573 0.02546 1.79532 A14 1.55373 0.00297 0.00000 0.05170 0.05137 1.60511 A15 2.00899 -0.00037 0.00000 -0.00456 -0.00576 2.00323 A16 2.11433 -0.00003 0.00000 -0.01020 -0.01142 2.10291 A17 2.08299 -0.00062 0.00000 -0.00687 -0.00935 2.07364 A18 2.07970 0.00055 0.00000 0.00471 0.00217 2.08187 A19 1.60622 -0.00326 0.00000 -0.03797 -0.03770 1.56851 A20 1.60920 -0.00255 0.00000 -0.03280 -0.03353 1.57567 A21 1.87585 0.00494 0.00000 0.06176 0.06145 1.93730 A22 2.02027 -0.00035 0.00000 -0.00693 -0.00789 2.01238 A23 2.09487 0.00022 0.00000 -0.01133 -0.01067 2.08420 A24 2.08214 0.00034 0.00000 0.02000 0.02030 2.10243 A25 1.96368 -0.00552 0.00000 -0.07097 -0.07157 1.89211 A26 1.56934 0.00425 0.00000 0.05057 0.04998 1.61932 A27 1.55212 0.00505 0.00000 0.06487 0.06466 1.61679 A28 2.09125 -0.00063 0.00000 -0.01905 -0.01843 2.07281 A29 2.10128 -0.00145 0.00000 -0.01362 -0.01231 2.08897 A30 2.00332 0.00073 0.00000 0.01802 0.01536 2.01868 D1 -1.03405 0.00011 0.00000 -0.02354 -0.02400 -1.05806 D2 -2.94375 0.00069 0.00000 -0.03112 -0.03128 -2.97502 D3 0.62122 -0.00087 0.00000 -0.00409 -0.00413 0.61709 D4 1.99409 -0.00115 0.00000 -0.15301 -0.15327 1.84082 D5 0.08440 -0.00057 0.00000 -0.16059 -0.16055 -0.07615 D6 -2.63382 -0.00213 0.00000 -0.13355 -0.13340 -2.76722 D7 0.02350 -0.00079 0.00000 -0.02442 -0.02475 -0.00124 D8 3.04498 -0.00168 0.00000 -0.14399 -0.14358 2.90140 D9 -3.00426 0.00036 0.00000 0.10531 0.10461 -2.89965 D10 0.01721 -0.00053 0.00000 -0.01426 -0.01423 0.00299 D11 3.05751 0.00026 0.00000 -0.02237 -0.02283 3.03468 D12 -1.20323 -0.00044 0.00000 -0.03350 -0.03289 -1.23612 D13 0.92088 0.00011 0.00000 -0.01011 -0.00995 0.91093 D14 -1.07340 0.00034 0.00000 -0.03545 -0.03598 -1.10938 D15 0.94904 -0.00036 0.00000 -0.04657 -0.04604 0.90300 D16 3.07315 0.00019 0.00000 -0.02318 -0.02310 3.05005 D17 0.95163 -0.00045 0.00000 -0.04078 -0.04136 0.91027 D18 2.97408 -0.00114 0.00000 -0.05191 -0.05142 2.92265 D19 -1.18500 -0.00059 0.00000 -0.02852 -0.02848 -1.21348 D20 1.03770 0.00051 0.00000 0.01909 0.01894 1.05665 D21 -1.98399 0.00148 0.00000 0.13922 0.13912 -1.84487 D22 2.95623 0.00081 0.00000 0.02211 0.02213 2.97836 D23 -0.06546 0.00178 0.00000 0.14224 0.14230 0.07684 D24 -0.63174 -0.00263 0.00000 -0.01566 -0.01574 -0.64748 D25 2.62975 -0.00166 0.00000 0.10447 0.10444 2.73418 D26 -0.88214 0.00032 0.00000 -0.04955 -0.04955 -0.93169 D27 -3.02062 0.00038 0.00000 -0.03450 -0.03330 -3.05392 D28 1.25913 -0.00020 0.00000 -0.05079 -0.05211 1.20702 D29 -3.03046 0.00011 0.00000 -0.04054 -0.04011 -3.07057 D30 1.11425 0.00017 0.00000 -0.02549 -0.02386 1.09039 D31 -0.88919 -0.00042 0.00000 -0.04178 -0.04267 -0.93185 D32 1.23802 -0.00018 0.00000 -0.04898 -0.04953 1.18849 D33 -0.90046 -0.00011 0.00000 -0.03393 -0.03328 -0.93374 D34 -2.90390 -0.00070 0.00000 -0.05022 -0.05209 -2.95599 D35 -0.02162 -0.00020 0.00000 0.03269 0.03227 0.01066 D36 1.78713 0.00109 0.00000 0.03785 0.03773 1.82487 D37 -1.81388 -0.00206 0.00000 0.00613 0.00566 -1.80822 D38 -1.81923 0.00045 0.00000 0.04389 0.04381 -1.77542 D39 -0.01048 0.00174 0.00000 0.04905 0.04927 0.03879 D40 2.67169 -0.00140 0.00000 0.01734 0.01720 2.68889 D41 1.77391 0.00001 0.00000 0.04129 0.04148 1.81539 D42 -2.70053 0.00130 0.00000 0.04645 0.04694 -2.65359 D43 -0.01835 -0.00185 0.00000 0.01473 0.01486 -0.00349 Item Value Threshold Converged? Maximum Force 0.013396 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.228133 0.001800 NO RMS Displacement 0.064968 0.001200 NO Predicted change in Energy=-5.623406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821554 -0.187339 0.222155 2 6 0 2.187407 -0.448297 0.279587 3 6 0 1.230829 2.188524 0.307215 4 6 0 0.347603 1.119484 0.235116 5 1 0 0.138584 -0.999268 -0.063758 6 1 0 -0.700355 1.305549 -0.038757 7 6 0 2.789181 0.526286 -1.457985 8 1 0 3.842244 0.332063 -1.199203 9 1 0 2.304130 -0.249954 -2.067782 10 6 0 2.323455 1.832197 -1.481984 11 1 0 3.032106 2.652467 -1.276188 12 1 0 1.463210 2.093331 -2.119545 13 1 0 0.845263 3.208881 0.159810 14 1 0 2.540679 -1.475416 0.108736 15 1 0 2.143752 2.123816 0.922567 16 1 0 2.864834 0.184366 0.874622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391744 0.000000 3 C 2.412357 2.805108 0.000000 4 C 1.390174 2.417601 1.388572 0.000000 5 H 1.098829 2.149217 3.390080 2.149913 0.000000 6 H 2.147789 3.393596 2.151468 1.099019 2.452881 7 C 2.683968 2.081129 2.882261 3.029814 3.361078 8 H 3.378550 2.352502 3.540512 3.858732 4.096190 9 H 2.728692 2.358623 3.569140 3.317634 3.044203 10 C 3.039460 2.884838 2.126507 2.713002 3.847365 11 H 3.898213 3.570531 2.442746 3.441022 4.814315 12 H 3.331176 3.569337 2.439718 2.781615 3.942722 13 H 3.396874 3.897518 1.100689 2.149166 4.272925 14 H 2.151139 1.099529 3.896095 3.399862 2.454900 15 H 2.753220 2.651621 1.102848 2.169659 3.840207 16 H 2.176894 1.101470 2.647371 2.760411 3.116727 6 7 8 9 10 6 H 0.000000 7 C 3.846859 0.000000 8 H 4.788477 1.101649 0.000000 9 H 3.945055 1.099853 1.859830 0.000000 10 C 3.391709 1.386680 2.153389 2.163073 0.000000 11 H 4.156524 2.147722 2.458968 3.095257 1.103350 12 H 3.103432 2.156732 3.099823 2.490143 1.102133 13 H 2.459885 3.686786 4.370914 4.365088 2.603036 14 H 4.273152 2.554051 2.582974 2.508973 3.676667 15 H 3.111696 2.938657 3.255328 3.821347 2.428827 16 H 3.847322 2.358747 2.297367 3.026676 2.926095 11 12 13 14 15 11 H 0.000000 12 H 1.866901 0.000000 13 H 2.674690 2.611851 0.000000 14 H 4.381659 4.343056 4.981935 0.000000 15 H 2.429644 3.117453 1.856135 3.711380 0.000000 16 H 3.278032 3.817557 3.706389 1.856484 2.069716 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 1.220982 0.742442 -0.295129 2 6 0 0.313256 1.414330 0.518230 3 6 0 0.441724 -1.387824 0.525961 4 6 0 1.284084 -0.646295 -0.291779 5 1 0 1.721617 1.296866 -1.100984 6 1 0 1.836515 -1.153315 -1.095267 7 6 0 -1.460392 0.636394 -0.243404 8 1 0 -2.024407 1.152423 0.549837 9 1 0 -1.320580 1.211115 -1.170671 10 6 0 -1.426800 -0.749731 -0.263651 11 1 0 -1.999486 -1.305873 0.498003 12 1 0 -1.262031 -1.277911 -1.216843 13 1 0 0.401481 -2.480343 0.398289 14 1 0 0.174875 2.496405 0.380647 15 1 0 0.179963 -1.030569 1.535972 16 1 0 0.054930 1.035303 1.519650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3887565 3.8779067 2.4827797 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 142.3467656223 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994385 -0.005332 -0.004444 -0.105593 Ang= -12.15 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) = 0.112475498464 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 0.004822036 -0.000303554 -0.002877245 2 6 -0.001856855 0.002430788 -0.002771422 3 6 0.002107548 0.001553075 -0.003733297 4 6 0.002907962 0.000660886 -0.004237956 5 1 -0.002335921 -0.001622667 0.002479555 6 1 -0.002532494 0.000096499 0.002117832 7 6 0.000525940 -0.008317046 0.006448295 8 1 0.000626961 0.000425632 -0.002276502 9 1 0.000449012 0.001125998 -0.002159214 10 6 -0.004456120 0.005088658 0.007026007 11 1 -0.003317415 -0.000489638 0.001089382 12 1 0.001286989 0.000208001 0.002107644 13 1 0.001996999 -0.000628204 -0.001417378 14 1 0.000992258 0.000490628 -0.000294770 15 1 -0.000424943 0.000587618 -0.002830261 16 1 -0.000791956 -0.001306675 0.001329331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008317046 RMS 0.002807730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010700374 RMS 0.001726159 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.09602 0.00072 0.00911 0.00926 0.01429 Eigenvalues --- 0.01564 0.01699 0.02462 0.02508 0.02805 Eigenvalues --- 0.03256 0.03361 0.03679 0.03737 0.04129 Eigenvalues --- 0.04398 0.04584 0.04840 0.05113 0.05509 Eigenvalues --- 0.06568 0.06687 0.07519 0.08012 0.08601 Eigenvalues --- 0.10211 0.15152 0.16315 0.31377 0.31793 Eigenvalues --- 0.32101 0.32313 0.34044 0.34470 0.36413 Eigenvalues --- 0.37892 0.38797 0.38846 0.43691 0.44125 Eigenvalues --- 0.59998 0.92803 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D42 1 0.61608 0.59584 0.16952 -0.15549 -0.15102 D25 D40 D6 R1 R7 1 0.13539 0.13147 -0.12262 -0.11439 -0.11171 RFO step: Lambda0=6.937049530D-04 Lambda=-2.13629354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02664638 RMS(Int)= 0.00067268 Iteration 2 RMS(Cart)= 0.00068418 RMS(Int)= 0.00031698 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00031698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63002 -0.00166 0.00000 -0.02026 -0.02015 2.60987 R2 2.62705 0.00229 0.00000 0.01691 0.01697 2.64402 R3 2.07649 0.00201 0.00000 0.00596 0.00596 2.08245 R4 3.93276 -0.00292 0.00000 0.07016 0.07005 4.00281 R5 2.07781 -0.00009 0.00000 -0.00045 -0.00045 2.07736 R6 2.08148 -0.00052 0.00000 -0.00118 -0.00118 2.08030 R7 2.62402 0.00049 0.00000 -0.01241 -0.01246 2.61156 R8 4.01852 -0.01070 0.00000 -0.01110 -0.01103 4.00749 R9 2.08000 -0.00109 0.00000 -0.00271 -0.00271 2.07729 R10 2.08408 -0.00197 0.00000 -0.00374 -0.00374 2.08034 R11 2.07685 0.00190 0.00000 0.00547 0.00547 2.08232 R12 2.08182 -0.00001 0.00000 -0.00216 -0.00216 2.07966 R13 2.07842 0.00020 0.00000 0.00018 0.00018 2.07860 R14 2.62044 0.00518 0.00000 -0.00392 -0.00398 2.61647 R15 2.08503 -0.00229 0.00000 -0.00611 -0.00611 2.07891 R16 2.08273 -0.00217 0.00000 -0.00465 -0.00465 2.07808 A1 2.10652 0.00033 0.00000 0.00220 0.00187 2.10839 A2 2.07393 0.00094 0.00000 0.03074 0.03015 2.10408 A3 2.07730 -0.00101 0.00000 -0.01958 -0.02045 2.05685 A4 1.73302 0.00002 0.00000 -0.00710 -0.00692 1.72610 A5 2.07609 0.00067 0.00000 0.01731 0.01705 2.09313 A6 2.11551 -0.00053 0.00000 0.00608 0.00589 2.12140 A7 1.78730 0.00006 0.00000 -0.01111 -0.01094 1.77636 A8 1.57502 0.00047 0.00000 -0.01847 -0.01860 1.55642 A9 2.00743 -0.00041 0.00000 -0.00816 -0.00849 1.99894 A10 1.72554 -0.00045 0.00000 0.00240 0.00245 1.72799 A11 2.07594 0.00111 0.00000 0.01732 0.01701 2.09294 A12 2.10636 0.00047 0.00000 0.01254 0.01194 2.11830 A13 1.79532 -0.00040 0.00000 -0.01724 -0.01724 1.77808 A14 1.60511 -0.00186 0.00000 -0.04684 -0.04670 1.55841 A15 2.00323 -0.00036 0.00000 -0.00210 -0.00329 1.99994 A16 2.10291 0.00074 0.00000 0.00646 0.00605 2.10896 A17 2.07364 -0.00066 0.00000 -0.00938 -0.00995 2.06368 A18 2.08187 0.00015 0.00000 0.01499 0.01446 2.09633 A19 1.56851 0.00202 0.00000 0.00697 0.00722 1.57573 A20 1.57567 0.00219 0.00000 0.01736 0.01734 1.59302 A21 1.93730 -0.00238 0.00000 -0.02281 -0.02312 1.91418 A22 2.01238 0.00011 0.00000 0.00003 -0.00009 2.01230 A23 2.08420 0.00003 0.00000 0.00872 0.00871 2.09291 A24 2.10243 -0.00083 0.00000 -0.00871 -0.00854 2.09389 A25 1.89211 0.00327 0.00000 0.02366 0.02353 1.91564 A26 1.61932 -0.00292 0.00000 -0.04006 -0.04009 1.57923 A27 1.61679 -0.00156 0.00000 -0.02318 -0.02311 1.59367 A28 2.07281 0.00121 0.00000 0.01855 0.01868 2.09150 A29 2.08897 -0.00026 0.00000 0.00540 0.00542 2.09439 A30 2.01868 -0.00053 0.00000 -0.00706 -0.00799 2.01069 D1 -1.05806 0.00048 0.00000 -0.00001 -0.00019 -1.05825 D2 -2.97502 0.00015 0.00000 0.01147 0.01123 -2.96379 D3 0.61709 0.00094 0.00000 -0.02507 -0.02542 0.59167 D4 1.84082 0.00155 0.00000 0.06000 0.06055 1.90137 D5 -0.07615 0.00122 0.00000 0.07149 0.07198 -0.00417 D6 -2.76722 0.00201 0.00000 0.03495 0.03533 -2.73190 D7 -0.00124 0.00034 0.00000 -0.00063 -0.00073 -0.00197 D8 2.90140 0.00140 0.00000 0.05868 0.05808 2.95947 D9 -2.89965 -0.00100 0.00000 -0.06765 -0.06673 -2.96638 D10 0.00299 0.00006 0.00000 -0.00835 -0.00792 -0.00494 D11 3.03468 -0.00026 0.00000 0.02507 0.02513 3.05981 D12 -1.23612 -0.00014 0.00000 0.02513 0.02529 -1.21083 D13 0.91093 -0.00065 0.00000 0.01772 0.01783 0.92876 D14 -1.10938 0.00048 0.00000 0.03741 0.03736 -1.07202 D15 0.90300 0.00060 0.00000 0.03747 0.03752 0.94052 D16 3.05005 0.00009 0.00000 0.03006 0.03006 3.08011 D17 0.91027 0.00018 0.00000 0.02323 0.02323 0.93350 D18 2.92265 0.00030 0.00000 0.02329 0.02339 2.94604 D19 -1.21348 -0.00021 0.00000 0.01588 0.01593 -1.19755 D20 1.05665 -0.00088 0.00000 -0.00159 -0.00139 1.05526 D21 -1.84487 -0.00184 0.00000 -0.05786 -0.05796 -1.90283 D22 2.97836 -0.00125 0.00000 -0.01435 -0.01428 2.96408 D23 0.07684 -0.00220 0.00000 -0.07062 -0.07086 0.00598 D24 -0.64748 0.00149 0.00000 0.04954 0.04991 -0.59757 D25 2.73418 0.00053 0.00000 -0.00674 -0.00666 2.72752 D26 -0.93169 0.00075 0.00000 0.02454 0.02444 -0.90725 D27 -3.05392 -0.00019 0.00000 0.01505 0.01532 -3.03860 D28 1.20702 0.00068 0.00000 0.02690 0.02652 1.23354 D29 -3.07057 -0.00014 0.00000 0.01069 0.01094 -3.05963 D30 1.09039 -0.00108 0.00000 0.00120 0.00182 1.09220 D31 -0.93185 -0.00021 0.00000 0.01305 0.01301 -0.91884 D32 1.18849 0.00080 0.00000 0.02812 0.02793 1.21642 D33 -0.93374 -0.00015 0.00000 0.01863 0.01881 -0.91493 D34 -2.95599 0.00073 0.00000 0.03048 0.03001 -2.92598 D35 0.01066 0.00046 0.00000 -0.02285 -0.02283 -0.01218 D36 1.82487 -0.00045 0.00000 -0.04818 -0.04820 1.77667 D37 -1.80822 0.00034 0.00000 -0.01241 -0.01243 -1.82065 D38 -1.77542 -0.00053 0.00000 -0.02104 -0.02094 -1.79636 D39 0.03879 -0.00144 0.00000 -0.04637 -0.04631 -0.00752 D40 2.68889 -0.00065 0.00000 -0.01061 -0.01054 2.67836 D41 1.81539 0.00116 0.00000 -0.02121 -0.02116 1.79423 D42 -2.65359 0.00025 0.00000 -0.04654 -0.04653 -2.70012 D43 -0.00349 0.00104 0.00000 -0.01078 -0.01076 -0.01425 Item Value Threshold Converged? Maximum Force 0.010700 0.000450 NO RMS Force 0.001726 0.000300 NO Maximum Displacement 0.120128 0.001800 NO RMS Displacement 0.026696 0.001200 NO Predicted change in Energy=-7.794889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824957 -0.196528 0.217969 2 6 0 2.179164 -0.457012 0.293195 3 6 0 1.218344 2.188632 0.294951 4 6 0 0.347248 1.118548 0.217668 5 1 0 0.111289 -1.003519 -0.014011 6 1 0 -0.715827 1.287056 -0.018328 7 6 0 2.801026 0.527831 -1.476021 8 1 0 3.852811 0.317108 -1.230132 9 1 0 2.303839 -0.228496 -2.101052 10 6 0 2.338636 1.832901 -1.470171 11 1 0 3.022979 2.654846 -1.212620 12 1 0 1.483094 2.115929 -2.100431 13 1 0 0.848481 3.209944 0.126181 14 1 0 2.551563 -1.477485 0.124690 15 1 0 2.148453 2.129263 0.880857 16 1 0 2.858419 0.187674 0.871861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381082 0.000000 3 C 2.418608 2.814713 0.000000 4 C 1.399154 2.417439 1.381977 0.000000 5 H 1.101985 2.160822 3.392765 2.147678 0.000000 6 H 2.151946 3.394082 2.156850 1.101916 2.435339 7 C 2.701693 2.118196 2.898186 3.039500 3.423038 8 H 3.395397 2.391836 3.573360 3.876520 4.149939 9 H 2.750631 2.408357 3.572343 3.319524 3.124688 10 C 3.042962 2.894580 2.120673 2.706423 3.889313 11 H 3.874044 3.558533 2.397255 3.400804 4.826824 12 H 3.339997 3.582455 2.411065 2.767400 3.995742 13 H 3.407789 3.904508 1.099254 2.152566 4.279764 14 H 2.151912 1.099291 3.904725 3.406911 2.489743 15 H 2.756876 2.652378 1.100870 2.169263 3.842544 16 H 2.170290 1.100846 2.650756 2.756896 3.122568 6 7 8 9 10 6 H 0.000000 7 C 3.881952 0.000000 8 H 4.825114 1.100507 0.000000 9 H 3.969008 1.099949 1.858897 0.000000 10 C 3.425717 1.384574 2.155916 2.156056 0.000000 11 H 4.156423 2.154724 2.480715 3.101633 1.100114 12 H 3.139656 2.156128 3.099796 2.483938 1.099675 13 H 2.483031 3.684184 4.385668 4.347586 2.581695 14 H 4.282404 2.577945 2.597951 2.564229 3.680703 15 H 3.118004 2.923235 3.262670 3.804595 2.377252 16 H 3.843998 2.373089 2.328936 3.052698 2.908962 11 12 13 14 15 11 H 0.000000 12 H 1.857387 0.000000 13 H 2.613228 2.560743 0.000000 14 H 4.368843 4.359520 4.987232 0.000000 15 H 2.328878 3.054662 1.851307 3.707144 0.000000 16 H 3.234049 3.800554 3.705402 1.850724 2.067341 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 1.247923 0.704843 -0.291494 2 6 0 0.380274 1.406995 0.521868 3 6 0 0.391824 -1.407691 0.517183 4 6 0 1.252999 -0.694297 -0.294794 5 1 0 1.827967 1.223575 -1.071774 6 1 0 1.830799 -1.211755 -1.077483 7 6 0 -1.453509 0.688453 -0.257678 8 1 0 -2.005849 1.241849 0.516783 9 1 0 -1.294060 1.232250 -1.200413 10 6 0 -1.453040 -0.696095 -0.249211 11 1 0 -1.999395 -1.238779 0.536436 12 1 0 -1.306697 -1.251619 -1.186901 13 1 0 0.287631 -2.494025 0.385343 14 1 0 0.267658 2.493157 0.395338 15 1 0 0.105009 -1.037586 1.513513 16 1 0 0.088113 1.029686 1.513907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3805413 3.8603939 2.4666822 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 142.2475844572 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.000639 0.000747 0.018295 Ang= 2.10 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) = 0.111741157688 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 -0.001920964 0.002389354 0.000242274 2 6 0.000613016 -0.002167174 -0.000793968 3 6 -0.001073405 0.001039262 -0.000621760 4 6 0.000845555 -0.001193409 -0.000014978 5 1 0.001299707 -0.000724586 0.000310548 6 1 0.000352088 0.000578650 0.000376221 7 6 -0.000221149 0.001335604 0.000078266 8 1 -0.000317376 -0.000077220 0.000175923 9 1 0.000131304 0.000154437 0.000269438 10 6 0.000875017 -0.001244090 -0.000034659 11 1 -0.000143639 0.000108852 0.000283670 12 1 -0.000266787 -0.000125600 0.000588016 13 1 0.000210620 -0.000152155 -0.000362341 14 1 -0.000001245 0.000129045 -0.000227011 15 1 -0.000082264 -0.000010135 -0.000286989 16 1 -0.000300477 -0.000040835 0.000017351 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389354 RMS 0.000766878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661091 RMS 0.000381080 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09430 0.00048 0.00906 0.00950 0.01345 Eigenvalues --- 0.01505 0.01682 0.02473 0.02571 0.02876 Eigenvalues --- 0.03254 0.03355 0.03654 0.03759 0.04216 Eigenvalues --- 0.04497 0.04603 0.04977 0.05097 0.05678 Eigenvalues --- 0.06681 0.07224 0.07793 0.08005 0.08490 Eigenvalues --- 0.10161 0.15013 0.16330 0.31378 0.31794 Eigenvalues --- 0.32157 0.32318 0.34038 0.34477 0.36434 Eigenvalues --- 0.37898 0.38797 0.38847 0.43688 0.44125 Eigenvalues --- 0.60018 0.92887 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D42 D3 1 -0.61798 -0.59591 -0.16985 0.15416 0.15320 D40 D25 D6 R7 R1 1 -0.14210 -0.13836 0.12287 0.11274 0.10895 RFO step: Lambda0=2.531808232D-06 Lambda=-4.20370034D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05555391 RMS(Int)= 0.00155616 Iteration 2 RMS(Cart)= 0.00191618 RMS(Int)= 0.00055545 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00055545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60987 0.00055 0.00000 0.00743 0.00722 2.61709 R2 2.64402 -0.00014 0.00000 -0.01335 -0.01345 2.63057 R3 2.08245 -0.00038 0.00000 -0.00198 -0.00198 2.08047 R4 4.00281 -0.00020 0.00000 0.00536 0.00586 4.00867 R5 2.07736 -0.00009 0.00000 -0.00224 -0.00224 2.07511 R6 2.08030 -0.00020 0.00000 -0.00058 -0.00058 2.07972 R7 2.61156 -0.00009 0.00000 0.00535 0.00545 2.61701 R8 4.00749 -0.00064 0.00000 -0.01057 -0.01097 3.99652 R9 2.07729 -0.00016 0.00000 -0.00023 -0.00023 2.07706 R10 2.08034 -0.00022 0.00000 0.00068 0.00068 2.08103 R11 2.08232 -0.00033 0.00000 -0.00104 -0.00104 2.08128 R12 2.07966 -0.00025 0.00000 -0.00149 -0.00149 2.07817 R13 2.07860 -0.00032 0.00000 -0.00189 -0.00189 2.07671 R14 2.61647 -0.00105 0.00000 -0.00333 -0.00327 2.61320 R15 2.07891 0.00006 0.00000 0.00132 0.00132 2.08023 R16 2.07808 -0.00016 0.00000 0.00087 0.00087 2.07896 A1 2.10839 0.00038 0.00000 0.01328 0.01291 2.12130 A2 2.10408 -0.00166 0.00000 -0.04880 -0.04877 2.05531 A3 2.05685 0.00125 0.00000 0.03795 0.03811 2.09496 A4 1.72610 -0.00026 0.00000 -0.00501 -0.00578 1.72032 A5 2.09313 0.00035 0.00000 0.00550 0.00555 2.09869 A6 2.12140 -0.00038 0.00000 -0.01498 -0.01495 2.10645 A7 1.77636 0.00026 0.00000 -0.00288 -0.00232 1.77404 A8 1.55642 -0.00015 0.00000 -0.00323 -0.00330 1.55312 A9 1.99894 0.00008 0.00000 0.01360 0.01356 2.01251 A10 1.72799 -0.00012 0.00000 0.04290 0.04147 1.76947 A11 2.09294 0.00027 0.00000 -0.00358 -0.00376 2.08918 A12 2.11830 -0.00015 0.00000 -0.00048 0.00029 2.11859 A13 1.77808 0.00007 0.00000 -0.01410 -0.01279 1.76529 A14 1.55841 -0.00036 0.00000 -0.02880 -0.02910 1.52930 A15 1.99994 0.00002 0.00000 0.00289 0.00250 2.00244 A16 2.10896 0.00038 0.00000 0.01817 0.01808 2.12704 A17 2.06368 0.00042 0.00000 0.01117 0.01094 2.07463 A18 2.09633 -0.00083 0.00000 -0.02522 -0.02528 2.07105 A19 1.57573 -0.00026 0.00000 -0.03504 -0.03464 1.54109 A20 1.59302 -0.00017 0.00000 -0.02052 -0.01980 1.57322 A21 1.91418 0.00030 0.00000 0.02818 0.02661 1.94079 A22 2.01230 -0.00002 0.00000 -0.00867 -0.00936 2.00294 A23 2.09291 0.00028 0.00000 0.00947 0.00973 2.10264 A24 2.09389 -0.00021 0.00000 0.00905 0.00927 2.10316 A25 1.91564 0.00053 0.00000 -0.01079 -0.01305 1.90259 A26 1.57923 -0.00037 0.00000 0.00761 0.00880 1.58803 A27 1.59367 -0.00050 0.00000 -0.01391 -0.01328 1.58040 A28 2.09150 0.00027 0.00000 0.00418 0.00395 2.09544 A29 2.09439 -0.00016 0.00000 -0.00001 0.00036 2.09475 A30 2.01069 0.00002 0.00000 0.00371 0.00360 2.01429 D1 -1.05825 0.00061 0.00000 0.03538 0.03624 -1.02201 D2 -2.96379 0.00033 0.00000 0.04018 0.04088 -2.92291 D3 0.59167 0.00019 0.00000 0.02531 0.02580 0.61747 D4 1.90137 0.00052 0.00000 0.05508 0.05502 1.95639 D5 -0.00417 0.00025 0.00000 0.05988 0.05967 0.05549 D6 -2.73190 0.00011 0.00000 0.04501 0.04458 -2.68732 D7 -0.00197 0.00000 0.00000 -0.00800 -0.00831 -0.01028 D8 2.95947 -0.00024 0.00000 0.01523 0.01473 2.97420 D9 -2.96638 0.00037 0.00000 -0.01842 -0.01865 -2.98504 D10 -0.00494 0.00013 0.00000 0.00481 0.00438 -0.00055 D11 3.05981 -0.00033 0.00000 0.05277 0.05252 3.11232 D12 -1.21083 -0.00036 0.00000 0.04282 0.04304 -1.16780 D13 0.92876 -0.00059 0.00000 0.05089 0.05105 0.97981 D14 -1.07202 0.00003 0.00000 0.05597 0.05570 -1.01632 D15 0.94052 0.00000 0.00000 0.04602 0.04622 0.98674 D16 3.08011 -0.00023 0.00000 0.05409 0.05423 3.13435 D17 0.93350 0.00010 0.00000 0.06895 0.06867 1.00218 D18 2.94604 0.00007 0.00000 0.05900 0.05919 3.00524 D19 -1.19755 -0.00016 0.00000 0.06706 0.06721 -1.13034 D20 1.05526 -0.00055 0.00000 -0.03413 -0.03585 1.01941 D21 -1.90283 -0.00044 0.00000 -0.06162 -0.06255 -1.96538 D22 2.96408 -0.00044 0.00000 -0.02398 -0.02502 2.93905 D23 0.00598 -0.00033 0.00000 -0.05148 -0.05172 -0.04574 D24 -0.59757 -0.00002 0.00000 -0.02657 -0.02714 -0.62471 D25 2.72752 0.00009 0.00000 -0.05406 -0.05384 2.67368 D26 -0.90725 0.00047 0.00000 0.11786 0.11721 -0.79004 D27 -3.03860 0.00021 0.00000 0.11258 0.11229 -2.92631 D28 1.23354 0.00021 0.00000 0.10893 0.10877 1.34231 D29 -3.05963 0.00020 0.00000 0.11106 0.11068 -2.94895 D30 1.09220 -0.00007 0.00000 0.10578 0.10576 1.19796 D31 -0.91884 -0.00007 0.00000 0.10213 0.10224 -0.81660 D32 1.21642 0.00025 0.00000 0.11581 0.11512 1.33154 D33 -0.91493 -0.00002 0.00000 0.11053 0.11020 -0.80473 D34 -2.92598 -0.00002 0.00000 0.10688 0.10668 -2.81930 D35 -0.01218 -0.00005 0.00000 -0.10031 -0.10072 -0.11289 D36 1.77667 -0.00002 0.00000 -0.09588 -0.09649 1.68018 D37 -1.82065 0.00031 0.00000 -0.07539 -0.07544 -1.89609 D38 -1.79636 -0.00006 0.00000 -0.07980 -0.07977 -1.87612 D39 -0.00752 -0.00004 0.00000 -0.07538 -0.07554 -0.08305 D40 2.67836 0.00029 0.00000 -0.05489 -0.05449 2.62387 D41 1.79423 -0.00017 0.00000 -0.10246 -0.10271 1.69152 D42 -2.70012 -0.00014 0.00000 -0.09804 -0.09848 -2.79860 D43 -0.01425 0.00018 0.00000 -0.07755 -0.07743 -0.09168 Item Value Threshold Converged? Maximum Force 0.001661 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.177190 0.001800 NO RMS Displacement 0.055323 0.001200 NO Predicted change in Energy=-2.608568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830979 -0.206173 0.237895 2 6 0 2.189241 -0.471567 0.289407 3 6 0 1.188788 2.194450 0.256149 4 6 0 0.344110 1.097758 0.215803 5 1 0 0.149765 -1.051836 0.056607 6 1 0 -0.726123 1.262389 0.014539 7 6 0 2.775614 0.536450 -1.482586 8 1 0 3.815246 0.256322 -1.258814 9 1 0 2.221256 -0.195968 -2.085856 10 6 0 2.385442 1.862840 -1.455784 11 1 0 3.095325 2.640022 -1.133543 12 1 0 1.569120 2.209694 -2.106637 13 1 0 0.790165 3.196911 0.045758 14 1 0 2.561970 -1.487042 0.100428 15 1 0 2.116015 2.182673 0.850139 16 1 0 2.867564 0.179768 0.861100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384905 0.000000 3 C 2.427211 2.847746 0.000000 4 C 1.392037 2.423367 1.384862 0.000000 5 H 1.100938 2.133160 3.414347 2.164225 0.000000 6 H 2.152006 3.403161 2.143362 1.101367 2.474791 7 C 2.700583 2.121294 2.879267 3.018576 3.433199 8 H 3.370443 2.360234 3.598574 3.864104 4.108207 9 H 2.707913 2.391412 3.502153 3.239605 3.100603 10 C 3.092849 2.921239 2.114866 2.747106 3.972520 11 H 3.887021 3.539458 2.400971 3.430524 4.870585 12 H 3.446461 3.648936 2.393249 2.851452 4.163145 13 H 3.408748 3.933765 1.099133 2.152748 4.296753 14 H 2.157743 1.098103 3.932336 3.407846 2.451542 15 H 2.780782 2.713811 1.101232 2.172342 3.867542 16 H 2.164489 1.100542 2.691319 2.761691 3.090387 6 7 8 9 10 6 H 0.000000 7 C 3.876924 0.000000 8 H 4.822617 1.099718 0.000000 9 H 3.901988 1.098947 1.851855 0.000000 10 C 3.493456 1.382845 2.159638 2.159314 0.000000 11 H 4.221307 2.156168 2.493192 3.116686 1.100811 12 H 3.265719 2.155183 3.095084 2.492573 1.100136 13 H 2.458146 3.654572 4.415891 4.254813 2.565012 14 H 4.286993 2.578003 2.541173 2.561795 3.697927 15 H 3.102080 2.930311 3.323537 3.780089 2.343536 16 H 3.847509 2.372454 2.323359 3.040302 2.903984 11 12 13 14 15 11 H 0.000000 12 H 1.860482 0.000000 13 H 2.648517 2.492825 0.000000 14 H 4.340485 4.418455 5.008164 0.000000 15 H 2.259029 3.007050 1.852994 3.771969 0.000000 16 H 3.175426 3.822829 3.752802 1.857489 2.139293 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 1.372777 0.468499 -0.267059 2 6 0 0.628864 1.333551 0.517952 3 6 0 0.115352 -1.467298 0.483223 4 6 0 1.116405 -0.899579 -0.287121 5 1 0 2.071113 0.908969 -0.995329 6 1 0 1.622055 -1.524327 -1.040126 7 6 0 -1.288988 0.924119 -0.290810 8 1 0 -1.710860 1.633102 0.436339 9 1 0 -0.984363 1.372106 -1.246946 10 6 0 -1.588080 -0.423623 -0.210839 11 1 0 -2.188260 -0.806372 0.628846 12 1 0 -1.606255 -1.038454 -1.122953 13 1 0 -0.185789 -2.508943 0.303270 14 1 0 0.704832 2.418945 0.369700 15 1 0 -0.118794 -1.087387 1.489978 16 1 0 0.258335 1.018347 1.505143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786270 3.8476892 2.4351814 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 142.1125273064 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995765 0.001812 0.002725 0.091876 Ang= 10.55 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) = 0.112341412480 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.005006535 -0.005018960 0.000664813 2 6 -0.001315257 0.004980725 -0.000204065 3 6 0.001394467 -0.001643845 -0.000615409 4 6 -0.000868326 0.004707414 0.000915580 5 1 -0.003103750 0.001488138 -0.001033793 6 1 -0.000743586 -0.001100465 -0.000947555 7 6 0.001458746 -0.002546823 0.000732792 8 1 0.000924013 0.000975194 0.000009071 9 1 -0.000104835 0.000972120 -0.002249253 10 6 -0.002655730 -0.001214010 0.001863002 11 1 0.000248033 -0.000376321 -0.001465725 12 1 -0.000051606 -0.000137655 0.000607894 13 1 -0.000067049 -0.000005649 0.000497600 14 1 -0.000151910 -0.000190814 0.000700003 15 1 -0.000648294 -0.000612683 0.000602697 16 1 0.000678548 -0.000276365 -0.000077652 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018960 RMS 0.001801892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003493521 RMS 0.000909839 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09429 -0.00056 0.00964 0.00992 0.01220 Eigenvalues --- 0.01517 0.01717 0.02526 0.02586 0.02883 Eigenvalues --- 0.03252 0.03348 0.03725 0.03758 0.04254 Eigenvalues --- 0.04482 0.04606 0.05028 0.05228 0.05730 Eigenvalues --- 0.06726 0.07202 0.08004 0.08322 0.08514 Eigenvalues --- 0.10505 0.14971 0.16320 0.31378 0.31794 Eigenvalues --- 0.32168 0.32315 0.34041 0.34497 0.36455 Eigenvalues --- 0.37903 0.38797 0.38847 0.43698 0.44132 Eigenvalues --- 0.59952 0.92878 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D42 D3 1 -0.61869 -0.59289 -0.16954 0.15276 0.15261 D40 D25 D6 R7 R1 1 -0.14287 -0.13916 0.12497 0.11750 0.10603 RFO step: Lambda0=3.279414248D-07 Lambda=-1.25775331D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09076995 RMS(Int)= 0.00445711 Iteration 2 RMS(Cart)= 0.00540157 RMS(Int)= 0.00135449 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.00135444 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61709 -0.00082 0.00000 -0.00299 -0.00253 2.61456 R2 2.63057 0.00130 0.00000 0.01742 0.01901 2.64958 R3 2.08047 0.00095 0.00000 0.00110 0.00110 2.08157 R4 4.00867 -0.00010 0.00000 -0.10711 -0.10749 3.90117 R5 2.07511 0.00000 0.00000 0.00266 0.00266 2.07777 R6 2.07972 0.00021 0.00000 0.00230 0.00230 2.08202 R7 2.61701 -0.00221 0.00000 -0.01014 -0.00895 2.60806 R8 3.99652 -0.00048 0.00000 0.04040 0.03973 4.03625 R9 2.07706 -0.00008 0.00000 0.00148 0.00148 2.07854 R10 2.08103 -0.00021 0.00000 -0.00153 -0.00153 2.07949 R11 2.08128 0.00073 0.00000 0.00143 0.00143 2.08271 R12 2.07817 0.00063 0.00000 0.00531 0.00531 2.08348 R13 2.07671 0.00064 0.00000 0.00558 0.00558 2.08229 R14 2.61320 -0.00061 0.00000 -0.00233 -0.00400 2.60920 R15 2.08023 -0.00053 0.00000 0.00195 0.00195 2.08218 R16 2.07896 -0.00036 0.00000 -0.00378 -0.00378 2.07518 A1 2.12130 -0.00033 0.00000 -0.01131 -0.01335 2.10795 A2 2.05531 0.00349 0.00000 0.05986 0.05958 2.11489 A3 2.09496 -0.00317 0.00000 -0.05749 -0.05684 2.03812 A4 1.72032 0.00070 0.00000 0.01328 0.01138 1.73171 A5 2.09869 -0.00051 0.00000 -0.01158 -0.01058 2.08811 A6 2.10645 0.00057 0.00000 0.01075 0.00974 2.11619 A7 1.77404 -0.00055 0.00000 0.02053 0.02076 1.79480 A8 1.55312 0.00038 0.00000 -0.00453 -0.00337 1.54975 A9 2.01251 -0.00025 0.00000 -0.01018 -0.01039 2.00212 A10 1.76947 -0.00032 0.00000 -0.02026 -0.02099 1.74847 A11 2.08918 -0.00029 0.00000 -0.01357 -0.01289 2.07629 A12 2.11859 -0.00010 0.00000 -0.00360 -0.00418 2.11441 A13 1.76529 0.00026 0.00000 0.00787 0.00792 1.77322 A14 1.52930 0.00074 0.00000 0.04705 0.04724 1.57655 A15 2.00244 0.00015 0.00000 0.00483 0.00421 2.00665 A16 2.12704 -0.00096 0.00000 -0.00764 -0.00907 2.11797 A17 2.07463 -0.00081 0.00000 -0.02385 -0.02400 2.05063 A18 2.07105 0.00176 0.00000 0.02261 0.02236 2.09341 A19 1.54109 0.00159 0.00000 0.03574 0.03580 1.57690 A20 1.57322 0.00209 0.00000 0.10533 0.10658 1.67980 A21 1.94079 -0.00253 0.00000 -0.07781 -0.08249 1.85830 A22 2.00294 0.00068 0.00000 0.04066 0.03664 2.03958 A23 2.10264 -0.00045 0.00000 -0.02632 -0.02513 2.07751 A24 2.10316 -0.00055 0.00000 -0.03327 -0.03177 2.07139 A25 1.90259 0.00189 0.00000 0.06385 0.05831 1.96090 A26 1.58803 -0.00015 0.00000 -0.00544 -0.00368 1.58434 A27 1.58040 -0.00098 0.00000 -0.07843 -0.07649 1.50391 A28 2.09544 -0.00093 0.00000 -0.00536 -0.00470 2.09074 A29 2.09475 0.00051 0.00000 0.03691 0.03768 2.13243 A30 2.01429 0.00008 0.00000 -0.02731 -0.02838 1.98591 D1 -1.02201 -0.00107 0.00000 -0.05070 -0.05077 -1.07278 D2 -2.92291 -0.00069 0.00000 -0.08030 -0.07961 -3.00252 D3 0.61747 -0.00009 0.00000 -0.04594 -0.04583 0.57164 D4 1.95639 -0.00141 0.00000 -0.11824 -0.11974 1.83665 D5 0.05549 -0.00103 0.00000 -0.14784 -0.14859 -0.09309 D6 -2.68732 -0.00043 0.00000 -0.11348 -0.11481 -2.80212 D7 -0.01028 -0.00045 0.00000 -0.03801 -0.03790 -0.04818 D8 2.97420 -0.00040 0.00000 -0.10222 -0.10067 2.87354 D9 -2.98504 -0.00072 0.00000 0.02017 0.01760 -2.96744 D10 -0.00055 -0.00067 0.00000 -0.04404 -0.04517 -0.04572 D11 3.11232 0.00014 0.00000 0.11776 0.11545 -3.05541 D12 -1.16780 0.00074 0.00000 0.15471 0.15575 -1.01204 D13 0.97981 0.00046 0.00000 0.14707 0.14444 1.12425 D14 -1.01632 -0.00034 0.00000 0.11648 0.11508 -0.90124 D15 0.98674 0.00026 0.00000 0.15343 0.15538 1.14212 D16 3.13435 -0.00002 0.00000 0.14579 0.14407 -3.00477 D17 1.00218 -0.00055 0.00000 0.10668 0.10533 1.10751 D18 3.00524 0.00005 0.00000 0.14364 0.14563 -3.13232 D19 -1.13034 -0.00023 0.00000 0.13600 0.13432 -0.99602 D20 1.01941 0.00022 0.00000 -0.04108 -0.04149 0.97793 D21 -1.96538 0.00039 0.00000 0.02704 0.02690 -1.93848 D22 2.93905 0.00019 0.00000 -0.05093 -0.05102 2.88803 D23 -0.04574 0.00037 0.00000 0.01718 0.01737 -0.02838 D24 -0.62471 -0.00045 0.00000 -0.08383 -0.08377 -0.70848 D25 2.67368 -0.00027 0.00000 -0.01571 -0.01538 2.65830 D26 -0.79004 -0.00092 0.00000 0.12889 0.13085 -0.65919 D27 -2.92631 -0.00030 0.00000 0.12172 0.12254 -2.80377 D28 1.34231 -0.00035 0.00000 0.15100 0.15116 1.49347 D29 -2.94895 -0.00058 0.00000 0.14820 0.14961 -2.79934 D30 1.19796 0.00004 0.00000 0.14103 0.14130 1.33926 D31 -0.81660 -0.00001 0.00000 0.17031 0.16991 -0.64669 D32 1.33154 -0.00089 0.00000 0.13361 0.13460 1.46615 D33 -0.80473 -0.00027 0.00000 0.12644 0.12630 -0.67844 D34 -2.81930 -0.00032 0.00000 0.15571 0.15491 -2.66438 D35 -0.11289 0.00004 0.00000 -0.15725 -0.15658 -0.26948 D36 1.68018 0.00066 0.00000 -0.12380 -0.12383 1.55635 D37 -1.89609 -0.00023 0.00000 -0.11933 -0.11840 -2.01449 D38 -1.87612 -0.00004 0.00000 -0.13659 -0.13640 -2.01252 D39 -0.08305 0.00059 0.00000 -0.10315 -0.10364 -0.18670 D40 2.62387 -0.00030 0.00000 -0.09868 -0.09822 2.52565 D41 1.69152 0.00066 0.00000 -0.09470 -0.09485 1.59667 D42 -2.79860 0.00128 0.00000 -0.06125 -0.06209 -2.86069 D43 -0.09168 0.00039 0.00000 -0.05678 -0.05667 -0.14835 Item Value Threshold Converged? Maximum Force 0.003494 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.256813 0.001800 NO RMS Displacement 0.090864 0.001200 NO Predicted change in Energy=-8.547594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864906 -0.203679 0.254745 2 6 0 2.232929 -0.408936 0.280089 3 6 0 1.151835 2.204990 0.266647 4 6 0 0.334623 1.093805 0.219988 5 1 0 0.168104 -1.030351 0.043984 6 1 0 -0.726398 1.202521 -0.057659 7 6 0 2.732348 0.467778 -1.520951 8 1 0 3.779439 0.146468 -1.394714 9 1 0 2.088015 -0.169851 -2.147406 10 6 0 2.423921 1.808410 -1.402651 11 1 0 3.178106 2.511434 -1.014044 12 1 0 1.646915 2.285950 -2.014308 13 1 0 0.733076 3.185801 -0.002548 14 1 0 2.631915 -1.428054 0.174597 15 1 0 2.026789 2.240463 0.933071 16 1 0 2.907954 0.299941 0.785764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383568 0.000000 3 C 2.425729 2.828702 0.000000 4 C 1.402096 2.421860 1.380125 0.000000 5 H 1.101517 2.169195 3.388915 2.137930 0.000000 6 H 2.146449 3.386515 2.153573 1.102122 2.407527 7 C 2.662949 2.064411 2.951515 3.028509 3.356898 8 H 3.367168 2.346301 3.728530 3.920645 4.061588 9 H 2.695825 2.443541 3.513396 3.205583 3.037879 10 C 3.037432 2.790110 2.135892 2.740216 3.903848 11 H 3.785837 3.331171 2.416578 3.408504 4.766947 12 H 3.458091 3.587489 2.335468 2.852262 4.173883 13 H 3.401787 3.905327 1.099916 2.141200 4.254093 14 H 2.151241 1.099509 3.924044 3.411653 2.499118 15 H 2.789970 2.736457 1.100421 2.164888 3.865672 16 H 2.170175 1.101759 2.642470 2.751790 3.134756 6 7 8 9 10 6 H 0.000000 7 C 3.826748 0.000000 8 H 4.817211 1.102530 0.000000 9 H 3.764487 1.101899 1.878169 0.000000 10 C 3.478593 1.380731 2.144654 2.140329 0.000000 11 H 4.227655 2.152252 2.469732 3.108392 1.101841 12 H 3.261120 2.174239 3.083656 2.498648 1.098137 13 H 2.463027 3.700040 4.522831 4.206742 2.591612 14 H 4.272251 2.545417 2.501733 2.696405 3.606338 15 H 3.104659 3.108449 3.588200 3.911867 2.408316 16 H 3.838557 2.319470 2.353194 3.081637 2.701652 11 12 13 14 15 11 H 0.000000 12 H 1.842801 0.000000 13 H 2.730579 2.385794 0.000000 14 H 4.150995 4.422143 4.992457 0.000000 15 H 2.278204 2.972106 1.855462 3.794664 0.000000 16 H 2.864086 3.657164 3.698610 1.853561 2.136299 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 0.988409 1.044777 -0.232506 2 6 0 -0.085446 1.403214 0.562866 3 6 0 0.812314 -1.276795 0.448269 4 6 0 1.411915 -0.289733 -0.307331 5 1 0 1.397878 1.738225 -0.984041 6 1 0 2.086913 -0.563691 -1.134374 7 6 0 -1.561199 0.285245 -0.350419 8 1 0 -2.321162 0.738967 0.306974 9 1 0 -1.442759 0.726639 -1.353078 10 6 0 -1.219827 -1.039724 -0.165109 11 1 0 -1.568916 -1.574563 0.732743 12 1 0 -0.966585 -1.701282 -1.004225 13 1 0 0.998887 -2.330280 0.192978 14 1 0 -0.484964 2.426120 0.508372 15 1 0 0.524112 -1.096396 1.494845 16 1 0 -0.300401 0.874352 1.505189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4087918 3.8813449 2.4751256 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 142.4207676044 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972154 -0.008714 0.000626 -0.234181 Ang= -27.11 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) = 0.113787335290 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.007694691 0.009802470 -0.001672171 2 6 0.002524267 -0.001213522 -0.002604160 3 6 0.002283118 0.002369087 0.000353167 4 6 0.001741759 -0.011348536 -0.003598653 5 1 0.002228513 -0.002268741 0.002173869 6 1 -0.000412991 0.000930362 0.001282998 7 6 -0.001139886 -0.005053212 0.002585309 8 1 -0.001411641 -0.001747654 -0.000795462 9 1 0.003051912 -0.001083873 0.000212017 10 6 -0.003114628 0.014132097 0.004574523 11 1 0.001178690 -0.000890489 -0.001423420 12 1 -0.001026759 -0.002614461 -0.002569021 13 1 0.001175611 0.000648952 0.000736716 14 1 0.000188251 0.000107702 -0.000683187 15 1 0.001113491 -0.000535107 -0.001906617 16 1 -0.000685015 -0.001235076 0.003334093 ------------------------------------------------------------------- Cartesian Forces: Max 0.014132097 RMS 0.003724549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008136833 RMS 0.001731775 Search for a saddle point. Step number 11 out of a maximum of 99 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 --- -0.09405 -0.00098 0.00978 0.01005 0.01352 Eigenvalues --- 0.01562 0.01752 0.02539 0.02675 0.02904 Eigenvalues --- 0.03269 0.03355 0.03755 0.03943 0.04201 Eigenvalues --- 0.04496 0.04603 0.04925 0.05066 0.05708 Eigenvalues --- 0.06720 0.07255 0.07992 0.08292 0.08540 Eigenvalues --- 0.10513 0.14894 0.16329 0.31380 0.31794 Eigenvalues --- 0.32155 0.32317 0.34053 0.34505 0.36509 Eigenvalues --- 0.37896 0.38797 0.38847 0.43718 0.44126 Eigenvalues --- 0.59841 0.92871 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D40 D3 1 -0.61524 -0.59901 -0.17740 -0.15115 0.14828 D42 D25 R7 D6 R1 1 0.14498 -0.14101 0.12014 0.11339 0.10194 RFO step: Lambda0=2.602578456D-04 Lambda=-2.95704206D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08817921 RMS(Int)= 0.00411265 Iteration 2 RMS(Cart)= 0.00507713 RMS(Int)= 0.00124794 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00124793 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61456 0.00190 0.00000 -0.00166 -0.00097 2.61359 R2 2.64958 -0.00654 0.00000 -0.00971 -0.00843 2.64114 R3 2.08157 -0.00012 0.00000 0.00034 0.00034 2.08190 R4 3.90117 -0.00107 0.00000 0.07117 0.07088 3.97205 R5 2.07777 0.00003 0.00000 -0.00081 -0.00081 2.07696 R6 2.08202 0.00032 0.00000 -0.00134 -0.00134 2.08068 R7 2.60806 0.00545 0.00000 0.00089 0.00153 2.60959 R8 4.03625 -0.00267 0.00000 -0.00964 -0.01022 4.02603 R9 2.07854 -0.00005 0.00000 -0.00155 -0.00155 2.07698 R10 2.07949 -0.00029 0.00000 0.00021 0.00021 2.07971 R11 2.08271 0.00017 0.00000 -0.00017 -0.00017 2.08254 R12 2.08348 -0.00092 0.00000 -0.00337 -0.00337 2.08011 R13 2.08229 -0.00128 0.00000 -0.00318 -0.00318 2.07910 R14 2.60920 0.00814 0.00000 0.00550 0.00422 2.61342 R15 2.08218 -0.00026 0.00000 -0.00262 -0.00262 2.07956 R16 2.07518 0.00102 0.00000 0.00162 0.00162 2.07680 A1 2.10795 0.00020 0.00000 0.00841 0.00698 2.11493 A2 2.11489 -0.00287 0.00000 -0.02550 -0.02524 2.08965 A3 2.03812 0.00288 0.00000 0.02513 0.02552 2.06364 A4 1.73171 -0.00060 0.00000 0.00600 0.00391 1.73562 A5 2.08811 0.00039 0.00000 0.00342 0.00426 2.09237 A6 2.11619 -0.00077 0.00000 0.00174 0.00123 2.11742 A7 1.79480 0.00005 0.00000 -0.01770 -0.01666 1.77814 A8 1.54975 0.00201 0.00000 -0.00185 -0.00135 1.54840 A9 2.00212 -0.00022 0.00000 0.00016 -0.00004 2.00208 A10 1.74847 0.00090 0.00000 -0.00676 -0.00904 1.73943 A11 2.07629 0.00031 0.00000 0.01312 0.01383 2.09012 A12 2.11441 0.00044 0.00000 0.00336 0.00267 2.11708 A13 1.77322 -0.00068 0.00000 -0.00479 -0.00346 1.76976 A14 1.57655 -0.00138 0.00000 -0.02161 -0.02118 1.55537 A15 2.00665 -0.00029 0.00000 -0.00251 -0.00288 2.00377 A16 2.11797 0.00115 0.00000 0.00003 -0.00140 2.11657 A17 2.05063 0.00068 0.00000 0.01051 0.01082 2.06145 A18 2.09341 -0.00163 0.00000 -0.00296 -0.00257 2.09083 A19 1.57690 -0.00071 0.00000 -0.00760 -0.00584 1.57105 A20 1.67980 -0.00132 0.00000 -0.06629 -0.06405 1.61575 A21 1.85830 0.00191 0.00000 0.04900 0.04300 1.90130 A22 2.03958 -0.00159 0.00000 -0.01866 -0.01988 2.01970 A23 2.07751 0.00064 0.00000 0.01239 0.01297 2.09048 A24 2.07139 0.00085 0.00000 0.01544 0.01629 2.08768 A25 1.96090 -0.00352 0.00000 -0.01948 -0.02556 1.93534 A26 1.58434 0.00196 0.00000 -0.01336 -0.01106 1.57328 A27 1.50391 0.00318 0.00000 0.05143 0.05420 1.55811 A28 2.09074 -0.00018 0.00000 0.00207 0.00267 2.09341 A29 2.13243 -0.00166 0.00000 -0.02578 -0.02574 2.10669 A30 1.98591 0.00146 0.00000 0.01862 0.01843 2.00435 D1 -1.07278 -0.00025 0.00000 0.01978 0.02073 -1.05205 D2 -3.00252 -0.00005 0.00000 0.03593 0.03671 -2.96581 D3 0.57164 0.00160 0.00000 0.02167 0.02181 0.59345 D4 1.83665 0.00117 0.00000 0.06449 0.06460 1.90125 D5 -0.09309 0.00136 0.00000 0.08064 0.08058 -0.01251 D6 -2.80212 0.00301 0.00000 0.06638 0.06568 -2.73644 D7 -0.04818 0.00111 0.00000 0.02794 0.02809 -0.02009 D8 2.87354 0.00192 0.00000 0.06646 0.06645 2.93998 D9 -2.96744 0.00049 0.00000 -0.00846 -0.00868 -2.97611 D10 -0.04572 0.00129 0.00000 0.03006 0.02968 -0.01604 D11 -3.05541 0.00055 0.00000 -0.12491 -0.12564 3.10214 D12 -1.01204 -0.00121 0.00000 -0.14884 -0.14880 -1.16084 D13 1.12425 -0.00023 0.00000 -0.14428 -0.14575 0.97851 D14 -0.90124 0.00077 0.00000 -0.12504 -0.12528 -1.02652 D15 1.14212 -0.00100 0.00000 -0.14896 -0.14845 0.99368 D16 -3.00477 -0.00002 0.00000 -0.14441 -0.14539 3.13303 D17 1.10751 0.00103 0.00000 -0.12680 -0.12694 0.98056 D18 -3.13232 -0.00074 0.00000 -0.15072 -0.15011 3.00076 D19 -0.99602 0.00025 0.00000 -0.14617 -0.14705 -1.14307 D20 0.97793 0.00102 0.00000 0.04590 0.04488 1.02281 D21 -1.93848 -0.00010 0.00000 0.00478 0.00422 -1.93426 D22 2.88803 0.00091 0.00000 0.04079 0.04004 2.92807 D23 -0.02838 -0.00021 0.00000 -0.00033 -0.00062 -0.02899 D24 -0.70848 0.00199 0.00000 0.07514 0.07518 -0.63329 D25 2.65830 0.00087 0.00000 0.03402 0.03453 2.69283 D26 -0.65919 -0.00006 0.00000 -0.16364 -0.16260 -0.82178 D27 -2.80377 0.00016 0.00000 -0.15380 -0.15356 -2.95733 D28 1.49347 -0.00112 0.00000 -0.17260 -0.17196 1.32151 D29 -2.79934 -0.00048 0.00000 -0.17370 -0.17308 -2.97242 D30 1.33926 -0.00027 0.00000 -0.16386 -0.16404 1.17522 D31 -0.64669 -0.00155 0.00000 -0.18266 -0.18244 -0.82913 D32 1.46615 0.00020 0.00000 -0.16564 -0.16509 1.30106 D33 -0.67844 0.00042 0.00000 -0.15580 -0.15605 -0.83449 D34 -2.66438 -0.00086 0.00000 -0.17460 -0.17445 -2.83884 D35 -0.26948 0.00086 0.00000 0.17762 0.17783 -0.09164 D36 1.55635 0.00082 0.00000 0.14799 0.14758 1.70393 D37 -2.01449 0.00012 0.00000 0.13853 0.13963 -1.87486 D38 -2.01252 0.00028 0.00000 0.15178 0.15219 -1.86033 D39 -0.18670 0.00024 0.00000 0.12215 0.12193 -0.06476 D40 2.52565 -0.00045 0.00000 0.11269 0.11399 2.63963 D41 1.59667 0.00090 0.00000 0.13552 0.13482 1.73149 D42 -2.86069 0.00086 0.00000 0.10589 0.10457 -2.75612 D43 -0.14835 0.00017 0.00000 0.09643 0.09662 -0.05173 Item Value Threshold Converged? Maximum Force 0.008137 0.000450 NO RMS Force 0.001732 0.000300 NO Maximum Displacement 0.295615 0.001800 NO RMS Displacement 0.087873 0.001200 NO Predicted change in Energy=-2.094298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834303 -0.195771 0.233671 2 6 0 2.193266 -0.447915 0.283422 3 6 0 1.190364 2.198978 0.283094 4 6 0 0.341007 1.111859 0.221869 5 1 0 0.133188 -1.019280 0.023891 6 1 0 -0.725289 1.262516 -0.012194 7 6 0 2.786820 0.509215 -1.491307 8 1 0 3.836873 0.259719 -1.275006 9 1 0 2.244447 -0.212298 -2.120373 10 6 0 2.371778 1.827799 -1.450530 11 1 0 3.075557 2.615920 -1.143025 12 1 0 1.536831 2.172898 -2.076280 13 1 0 0.803854 3.205792 0.071099 14 1 0 2.566837 -1.469416 0.125430 15 1 0 2.106837 2.174930 0.891925 16 1 0 2.877803 0.211743 0.838918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383052 0.000000 3 C 2.421579 2.830522 0.000000 4 C 1.397633 2.422302 1.380936 0.000000 5 H 1.101697 2.153540 3.397351 2.150381 0.000000 6 H 2.149274 3.395722 2.152645 1.102030 2.438212 7 C 2.699051 2.101919 2.924461 3.046334 3.416706 8 H 3.391019 2.372950 3.632137 3.897160 4.127985 9 H 2.744140 2.415857 3.563986 3.295841 3.115526 10 C 3.048803 2.866589 2.130485 2.726447 3.910379 11 H 3.850210 3.492889 2.400335 3.406302 4.820156 12 H 3.382309 3.587167 2.384821 2.799516 4.070741 13 H 3.405582 3.914731 1.099093 2.149770 4.278230 14 H 2.153035 1.099082 3.921307 3.409780 2.477010 15 H 2.769994 2.693894 1.100534 2.167314 3.853797 16 H 2.169858 1.101051 2.665613 2.761574 3.116503 6 7 8 9 10 6 H 0.000000 7 C 3.884604 0.000000 8 H 4.838763 1.100748 0.000000 9 H 3.929228 1.100215 1.863670 0.000000 10 C 3.461239 1.382964 2.153181 2.151023 0.000000 11 H 4.190097 2.154733 2.479658 3.105603 1.100454 12 H 3.194751 2.161599 3.097175 2.488338 1.098997 13 H 2.474174 3.693886 4.437403 4.308270 2.583138 14 H 4.280244 2.564607 2.562054 2.593821 3.659689 15 H 3.109802 2.986098 3.369963 3.846002 2.382811 16 H 3.848478 2.350896 2.321808 3.055871 2.847678 11 12 13 14 15 11 H 0.000000 12 H 1.853352 0.000000 13 H 2.642476 2.493062 0.000000 14 H 4.307869 4.378914 4.996861 0.000000 15 H 2.296499 3.022442 1.853158 3.752383 0.000000 16 H 3.122062 3.760680 3.722249 1.852582 2.109811 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 1.168549 0.837212 -0.269017 2 6 0 0.207636 1.430990 0.529047 3 6 0 0.552234 -1.378206 0.490011 4 6 0 1.329799 -0.550825 -0.296002 5 1 0 1.698249 1.438300 -1.025223 6 1 0 1.968090 -0.984248 -1.082894 7 6 0 -1.514149 0.540948 -0.284185 8 1 0 -2.135753 1.064362 0.458306 9 1 0 -1.385740 1.056212 -1.247765 10 6 0 -1.380862 -0.834145 -0.221399 11 1 0 -1.845322 -1.393891 0.604409 12 1 0 -1.196137 -1.422157 -1.131296 13 1 0 0.553386 -2.462197 0.308442 14 1 0 -0.014934 2.501120 0.413872 15 1 0 0.244358 -1.080142 1.503691 16 1 0 -0.065437 1.006797 1.507722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3811678 3.8586622 2.4534130 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 142.2078449736 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995881 0.005120 -0.001634 0.090511 Ang= 10.40 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) = 0.111876934053 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.000197754 0.000845027 -0.000129751 2 6 -0.000067219 -0.000047169 -0.000378989 3 6 0.000592388 0.000752865 -0.000121396 4 6 -0.000014300 -0.002115213 -0.000715809 5 1 0.000170490 -0.000295941 0.000349155 6 1 0.000007823 0.000358520 0.000083416 7 6 -0.000890905 0.000181410 0.000539952 8 1 -0.000284842 -0.000447996 -0.000177650 9 1 0.000898599 -0.000194923 0.000056155 10 6 -0.000473432 0.002601030 0.001017582 11 1 0.000466943 -0.000230723 -0.000494748 12 1 -0.000431357 -0.000974999 -0.000462303 13 1 0.000266982 0.000175322 0.000330680 14 1 -0.000005630 0.000029467 -0.000150355 15 1 0.000344058 -0.000327092 -0.000705115 16 1 -0.000381844 -0.000309585 0.000959176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601030 RMS 0.000669334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234051 RMS 0.000376100 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09547 0.00162 0.00754 0.01006 0.01472 Eigenvalues --- 0.01573 0.01654 0.02572 0.02815 0.02960 Eigenvalues --- 0.03283 0.03354 0.03759 0.04227 0.04428 Eigenvalues --- 0.04518 0.04606 0.04961 0.05152 0.05692 Eigenvalues --- 0.06741 0.07258 0.08005 0.08557 0.08641 Eigenvalues --- 0.10643 0.14994 0.16355 0.31387 0.31795 Eigenvalues --- 0.32174 0.32336 0.34062 0.34519 0.36545 Eigenvalues --- 0.38004 0.38797 0.38851 0.43721 0.44167 Eigenvalues --- 0.60066 0.93047 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D42 D40 1 -0.61312 -0.59999 -0.17919 0.15218 -0.14855 D3 D25 R7 D6 R1 1 0.14502 -0.14185 0.11582 0.11034 0.10827 RFO step: Lambda0=6.310476606D-06 Lambda=-4.55378925D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03982379 RMS(Int)= 0.00082533 Iteration 2 RMS(Cart)= 0.00099943 RMS(Int)= 0.00022198 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00022198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61359 -0.00047 0.00000 -0.00551 -0.00532 2.60827 R2 2.64114 -0.00073 0.00000 0.00210 0.00232 2.64346 R3 2.08190 0.00005 0.00000 0.00034 0.00034 2.08225 R4 3.97205 0.00015 0.00000 0.03642 0.03635 4.00840 R5 2.07696 -0.00001 0.00000 -0.00045 -0.00045 2.07652 R6 2.08068 0.00006 0.00000 -0.00039 -0.00039 2.08030 R7 2.60959 0.00123 0.00000 0.00280 0.00283 2.61242 R8 4.02603 -0.00085 0.00000 -0.02936 -0.02944 3.99659 R9 2.07698 0.00000 0.00000 -0.00031 -0.00031 2.07667 R10 2.07971 -0.00010 0.00000 0.00030 0.00030 2.08001 R11 2.08254 0.00002 0.00000 -0.00061 -0.00061 2.08192 R12 2.08011 -0.00021 0.00000 -0.00081 -0.00081 2.07930 R13 2.07910 -0.00035 0.00000 -0.00143 -0.00143 2.07768 R14 2.61342 0.00071 0.00000 -0.00019 -0.00040 2.61302 R15 2.07956 0.00000 0.00000 -0.00050 -0.00050 2.07906 R16 2.07680 0.00028 0.00000 0.00157 0.00157 2.07838 A1 2.11493 -0.00016 0.00000 -0.00418 -0.00439 2.11054 A2 2.08965 -0.00015 0.00000 0.01182 0.01193 2.10158 A3 2.06364 0.00034 0.00000 -0.00675 -0.00667 2.05696 A4 1.73562 -0.00031 0.00000 -0.01216 -0.01241 1.72322 A5 2.09237 0.00005 0.00000 0.00515 0.00524 2.09761 A6 2.11742 -0.00023 0.00000 -0.00390 -0.00395 2.11347 A7 1.77814 0.00010 0.00000 -0.00191 -0.00173 1.77641 A8 1.54840 0.00066 0.00000 0.00998 0.00999 1.55838 A9 2.00208 0.00000 0.00000 0.00049 0.00047 2.00255 A10 1.73943 0.00009 0.00000 -0.00466 -0.00518 1.73425 A11 2.09012 0.00009 0.00000 0.00301 0.00323 2.09335 A12 2.11708 0.00009 0.00000 -0.00084 -0.00099 2.11609 A13 1.76976 -0.00007 0.00000 0.00569 0.00590 1.77566 A14 1.55537 -0.00038 0.00000 -0.00570 -0.00553 1.54984 A15 2.00377 -0.00003 0.00000 -0.00036 -0.00038 2.00338 A16 2.11657 0.00029 0.00000 0.00028 -0.00009 2.11648 A17 2.06145 0.00032 0.00000 0.00979 0.00997 2.07142 A18 2.09083 -0.00059 0.00000 -0.01051 -0.01034 2.08049 A19 1.57105 -0.00020 0.00000 -0.00369 -0.00337 1.56768 A20 1.61575 -0.00053 0.00000 -0.02761 -0.02725 1.58850 A21 1.90130 0.00075 0.00000 0.02107 0.02003 1.92133 A22 2.01970 -0.00041 0.00000 -0.01030 -0.01050 2.00920 A23 2.09048 0.00001 0.00000 0.00463 0.00472 2.09520 A24 2.08768 0.00033 0.00000 0.00864 0.00879 2.09647 A25 1.93534 -0.00086 0.00000 -0.01901 -0.02005 1.91529 A26 1.57328 0.00054 0.00000 0.01022 0.01058 1.58386 A27 1.55811 0.00077 0.00000 0.02344 0.02381 1.58193 A28 2.09341 -0.00011 0.00000 0.00016 0.00040 2.09381 A29 2.10669 -0.00046 0.00000 -0.01424 -0.01420 2.09249 A30 2.00435 0.00047 0.00000 0.00958 0.00932 2.01367 D1 -1.05205 -0.00001 0.00000 0.00060 0.00072 -1.05133 D2 -2.96581 0.00005 0.00000 0.00909 0.00917 -2.95664 D3 0.59345 0.00054 0.00000 0.00408 0.00408 0.59752 D4 1.90125 0.00023 0.00000 0.00544 0.00556 1.90680 D5 -0.01251 0.00029 0.00000 0.01394 0.01400 0.00149 D6 -2.73644 0.00077 0.00000 0.00892 0.00891 -2.72753 D7 -0.02009 0.00049 0.00000 0.02403 0.02411 0.00402 D8 2.93998 0.00055 0.00000 0.02017 0.02015 2.96014 D9 -2.97611 0.00030 0.00000 0.01731 0.01744 -2.95867 D10 -0.01604 0.00036 0.00000 0.01344 0.01349 -0.00255 D11 3.10214 0.00019 0.00000 -0.04141 -0.04155 3.06059 D12 -1.16084 -0.00025 0.00000 -0.05252 -0.05254 -1.21338 D13 0.97851 0.00009 0.00000 -0.04938 -0.04965 0.92886 D14 -1.02652 0.00016 0.00000 -0.04092 -0.04093 -1.06745 D15 0.99368 -0.00027 0.00000 -0.05202 -0.05191 0.94177 D16 3.13303 0.00007 0.00000 -0.04888 -0.04902 3.08400 D17 0.98056 0.00032 0.00000 -0.03834 -0.03835 0.94221 D18 3.00076 -0.00011 0.00000 -0.04944 -0.04933 2.95143 D19 -1.14307 0.00022 0.00000 -0.04631 -0.04645 -1.18952 D20 1.02281 0.00027 0.00000 0.02284 0.02277 1.04557 D21 -1.93426 0.00011 0.00000 0.02467 0.02465 -1.90961 D22 2.92807 0.00027 0.00000 0.02779 0.02769 2.95576 D23 -0.02899 0.00011 0.00000 0.02962 0.02958 0.00059 D24 -0.63329 0.00065 0.00000 0.03273 0.03279 -0.60050 D25 2.69283 0.00050 0.00000 0.03456 0.03468 2.72751 D26 -0.82178 -0.00002 0.00000 -0.06916 -0.06888 -0.89066 D27 -2.95733 0.00007 0.00000 -0.06931 -0.06911 -3.02644 D28 1.32151 -0.00038 0.00000 -0.07869 -0.07866 1.24285 D29 -2.97242 -0.00012 0.00000 -0.07266 -0.07248 -3.04491 D30 1.17522 -0.00003 0.00000 -0.07281 -0.07272 1.10250 D31 -0.82913 -0.00048 0.00000 -0.08219 -0.08227 -0.91140 D32 1.30106 0.00000 0.00000 -0.07150 -0.07133 1.22972 D33 -0.83449 0.00010 0.00000 -0.07165 -0.07157 -0.90606 D34 -2.83884 -0.00036 0.00000 -0.08103 -0.08112 -2.91995 D35 -0.09164 0.00032 0.00000 0.07140 0.07149 -0.02015 D36 1.70393 0.00036 0.00000 0.07154 0.07150 1.77543 D37 -1.87486 0.00018 0.00000 0.06206 0.06222 -1.81264 D38 -1.86033 0.00006 0.00000 0.06010 0.06020 -1.80013 D39 -0.06476 0.00010 0.00000 0.06023 0.06021 -0.00455 D40 2.63963 -0.00007 0.00000 0.05075 0.05094 2.69057 D41 1.73149 0.00033 0.00000 0.05532 0.05524 1.78673 D42 -2.75612 0.00037 0.00000 0.05545 0.05525 -2.70087 D43 -0.05173 0.00019 0.00000 0.04597 0.04597 -0.00576 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.127586 0.001800 NO RMS Displacement 0.039894 0.001200 NO Predicted change in Energy=-2.506329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827653 -0.200274 0.221245 2 6 0 2.180388 -0.464800 0.293236 3 6 0 1.216368 2.191346 0.287007 4 6 0 0.351376 1.115007 0.220578 5 1 0 0.113122 -1.006689 -0.009566 6 1 0 -0.710905 1.292616 -0.011302 7 6 0 2.797886 0.531429 -1.474680 8 1 0 3.847491 0.312994 -1.227050 9 1 0 2.298494 -0.224018 -2.098155 10 6 0 2.342186 1.836912 -1.467910 11 1 0 3.028640 2.657255 -1.210540 12 1 0 1.481932 2.120400 -2.091788 13 1 0 0.840582 3.208720 0.109872 14 1 0 2.554194 -1.483321 0.119038 15 1 0 2.149488 2.138820 0.868433 16 1 0 2.855581 0.180294 0.876188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380235 0.000000 3 C 2.423895 2.825683 0.000000 4 C 1.398859 2.417924 1.382436 0.000000 5 H 1.101878 2.158454 3.395958 2.147400 0.000000 6 H 2.156377 3.397180 2.147343 1.101705 2.442504 7 C 2.700624 2.121156 2.891378 3.033130 3.423497 8 H 3.388277 2.386517 3.569787 3.868032 4.143591 9 H 2.746553 2.406382 3.562861 3.310707 3.122600 10 C 3.049129 2.902705 2.114905 2.708406 3.896353 11 H 3.880699 3.567647 2.396675 3.405051 4.833950 12 H 3.341217 3.586006 2.394623 2.763332 3.998497 13 H 3.410838 3.914519 1.098928 2.152955 4.279386 14 H 2.153508 1.098845 3.914226 3.407936 2.490492 15 H 2.763596 2.666579 1.100695 2.168206 3.848623 16 H 2.164780 1.100847 2.660542 2.752192 3.116821 6 7 8 9 10 6 H 0.000000 7 C 3.877176 0.000000 8 H 4.818368 1.100320 0.000000 9 H 3.963788 1.099461 1.856501 0.000000 10 C 3.426271 1.382749 2.155524 2.155587 0.000000 11 H 4.157476 2.154566 2.483214 3.102049 1.100191 12 H 3.134036 2.153459 3.100057 2.482561 1.099830 13 H 2.468451 3.675559 4.383388 4.334119 2.574115 14 H 4.287620 2.580414 2.590621 2.562649 3.686095 15 H 3.109959 2.914500 3.256978 3.795505 2.363637 16 H 3.839886 2.377647 2.329186 3.052954 2.915948 11 12 13 14 15 11 H 0.000000 12 H 1.859332 0.000000 13 H 2.614421 2.538321 0.000000 14 H 4.374614 4.361685 4.995178 0.000000 15 H 2.315991 3.034614 1.852927 3.720925 0.000000 16 H 3.243412 3.802605 3.717369 1.852491 2.081935 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 1.285568 0.640305 -0.288731 2 6 0 0.456410 1.392355 0.518713 3 6 0 0.311357 -1.429595 0.512329 4 6 0 1.214504 -0.756748 -0.289375 5 1 0 1.894215 1.125213 -1.068825 6 1 0 1.763557 -1.313791 -1.065260 7 6 0 -1.412274 0.759520 -0.260289 8 1 0 -1.929703 1.349079 0.511327 9 1 0 -1.221071 1.290910 -1.203623 10 6 0 -1.490132 -0.620951 -0.245007 11 1 0 -2.066359 -1.130184 0.541799 12 1 0 -1.365839 -1.187310 -1.179574 13 1 0 0.149399 -2.507315 0.371141 14 1 0 0.396909 2.481701 0.387392 15 1 0 0.036988 -1.048254 1.507733 16 1 0 0.149302 1.030645 1.512048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742994 3.8685776 2.4620612 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 142.2551741489 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996779 0.003126 -0.000915 0.080132 Ang= 9.20 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) = 0.111709668623 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.002746468 0.002503026 -0.000100142 2 6 0.000814783 -0.000954694 0.000057011 3 6 -0.000124688 -0.000642880 0.000358498 4 6 0.000520418 0.000633649 -0.000335040 5 1 0.000936987 -0.000692359 0.000253688 6 1 -0.000279269 -0.000716670 0.000304907 7 6 0.001202490 -0.000348879 -0.000046497 8 1 0.000048275 0.000165605 0.000046156 9 1 -0.000228710 0.000046166 -0.000022665 10 6 -0.000364385 -0.000363094 -0.000359117 11 1 -0.000186078 0.000032650 0.000126872 12 1 0.000152541 0.000193611 -0.000106197 13 1 0.000104693 0.000003315 -0.000052019 14 1 -0.000080798 0.000034186 -0.000165600 15 1 -0.000065008 0.000211190 0.000288639 16 1 0.000295218 -0.000104823 -0.000248495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746468 RMS 0.000667082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378338 RMS 0.000331246 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09907 0.00000 0.00901 0.00960 0.01446 Eigenvalues --- 0.01604 0.01691 0.02623 0.02792 0.03011 Eigenvalues --- 0.03261 0.03352 0.03716 0.04293 0.04453 Eigenvalues --- 0.04571 0.04629 0.04777 0.05649 0.06190 Eigenvalues --- 0.06758 0.07365 0.08065 0.08471 0.08870 Eigenvalues --- 0.10644 0.15026 0.16363 0.31388 0.31794 Eigenvalues --- 0.32189 0.32353 0.34073 0.34525 0.36539 Eigenvalues --- 0.38031 0.38797 0.38852 0.43702 0.44179 Eigenvalues --- 0.60015 0.93054 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 0.60444 0.59705 0.17565 0.17498 0.14717 D42 D3 R7 D6 R1 1 -0.14385 -0.14381 -0.11501 -0.11296 -0.10854 RFO step: Lambda0=4.205142411D-08 Lambda=-5.08382988D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08639172 RMS(Int)= 0.00403410 Iteration 2 RMS(Cart)= 0.00507394 RMS(Int)= 0.00138309 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00138309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60827 0.00135 0.00000 0.01486 0.01511 2.62338 R2 2.64346 -0.00086 0.00000 -0.00837 -0.00800 2.63546 R3 2.08225 -0.00015 0.00000 0.00006 0.00006 2.08231 R4 4.00840 -0.00003 0.00000 -0.05303 -0.05337 3.95504 R5 2.07652 -0.00003 0.00000 -0.00052 -0.00052 2.07599 R6 2.08030 -0.00001 0.00000 -0.00036 -0.00036 2.07994 R7 2.61242 -0.00021 0.00000 -0.00731 -0.00718 2.60525 R8 3.99659 0.00061 0.00000 0.04370 0.04379 4.04039 R9 2.07667 -0.00002 0.00000 -0.00241 -0.00241 2.07426 R10 2.08001 0.00009 0.00000 0.00058 0.00058 2.08059 R11 2.08192 0.00009 0.00000 0.00166 0.00166 2.08358 R12 2.07930 0.00002 0.00000 -0.00026 -0.00026 2.07905 R13 2.07768 0.00009 0.00000 0.00140 0.00140 2.07908 R14 2.61302 0.00032 0.00000 0.00112 0.00073 2.61375 R15 2.07906 -0.00006 0.00000 -0.00349 -0.00349 2.07557 R16 2.07838 -0.00001 0.00000 -0.00237 -0.00237 2.07600 A1 2.11054 0.00034 0.00000 0.02035 0.02018 2.13072 A2 2.10158 -0.00138 0.00000 -0.06109 -0.06106 2.04053 A3 2.05696 0.00104 0.00000 0.04304 0.04291 2.09987 A4 1.72322 0.00029 0.00000 0.06016 0.05683 1.78004 A5 2.09761 0.00006 0.00000 -0.00297 -0.00296 2.09464 A6 2.11347 0.00002 0.00000 0.00549 0.00682 2.12029 A7 1.77641 -0.00012 0.00000 -0.01895 -0.01656 1.75986 A8 1.55838 -0.00034 0.00000 -0.04807 -0.04834 1.51004 A9 2.00255 -0.00003 0.00000 -0.00150 -0.00242 2.00013 A10 1.73425 0.00026 0.00000 -0.02790 -0.03022 1.70402 A11 2.09335 -0.00008 0.00000 0.02200 0.02167 2.11502 A12 2.11609 0.00008 0.00000 -0.00318 -0.00332 2.11277 A13 1.77566 -0.00006 0.00000 -0.01150 -0.00910 1.76656 A14 1.54984 -0.00003 0.00000 -0.00378 -0.00414 1.54570 A15 2.00338 -0.00007 0.00000 -0.00203 -0.00236 2.00102 A16 2.11648 -0.00031 0.00000 -0.01212 -0.01241 2.10407 A17 2.07142 -0.00065 0.00000 -0.02574 -0.02593 2.04549 A18 2.08049 0.00097 0.00000 0.04156 0.04164 2.12213 A19 1.56768 0.00009 0.00000 0.02241 0.02498 1.59266 A20 1.58850 0.00036 0.00000 -0.01558 -0.01315 1.57535 A21 1.92133 -0.00050 0.00000 -0.00856 -0.01469 1.90664 A22 2.00920 0.00011 0.00000 0.00153 0.00135 2.01055 A23 2.09520 0.00022 0.00000 -0.00050 -0.00048 2.09471 A24 2.09647 -0.00029 0.00000 0.00012 0.00087 2.09734 A25 1.91529 0.00031 0.00000 0.01547 0.00958 1.92487 A26 1.58386 -0.00015 0.00000 -0.05054 -0.04797 1.53590 A27 1.58193 -0.00016 0.00000 0.00583 0.00824 1.59017 A28 2.09381 -0.00002 0.00000 0.01566 0.01571 2.10952 A29 2.09249 0.00009 0.00000 -0.00122 -0.00072 2.09176 A30 2.01367 -0.00009 0.00000 -0.00300 -0.00344 2.01023 D1 -1.05133 0.00008 0.00000 0.03452 0.03756 -1.01377 D2 -2.95664 0.00000 0.00000 0.01834 0.02031 -2.93633 D3 0.59752 -0.00013 0.00000 0.01578 0.01680 0.61432 D4 1.90680 0.00019 0.00000 0.05374 0.05507 1.96187 D5 0.00149 0.00012 0.00000 0.03755 0.03782 0.03931 D6 -2.72753 -0.00002 0.00000 0.03499 0.03431 -2.69322 D7 0.00402 -0.00030 0.00000 -0.01381 -0.01320 -0.00918 D8 2.96014 -0.00007 0.00000 0.01357 0.01246 2.97259 D9 -2.95867 -0.00016 0.00000 -0.02194 -0.02064 -2.97931 D10 -0.00255 0.00007 0.00000 0.00544 0.00501 0.00246 D11 3.06059 -0.00021 0.00000 -0.17296 -0.17272 2.88786 D12 -1.21338 -0.00010 0.00000 -0.17110 -0.17116 -1.38454 D13 0.92886 -0.00038 0.00000 -0.18011 -0.17942 0.74943 D14 -1.06745 -0.00008 0.00000 -0.16109 -0.16114 -1.22859 D15 0.94177 0.00003 0.00000 -0.15923 -0.15958 0.78218 D16 3.08400 -0.00026 0.00000 -0.16824 -0.16784 2.91616 D17 0.94221 -0.00020 0.00000 -0.17501 -0.17430 0.76791 D18 2.95143 -0.00008 0.00000 -0.17315 -0.17274 2.77868 D19 -1.18952 -0.00037 0.00000 -0.18216 -0.18100 -1.37052 D20 1.04557 -0.00012 0.00000 0.00153 -0.00073 1.04484 D21 -1.90961 -0.00018 0.00000 -0.01895 -0.02020 -1.92981 D22 2.95576 -0.00005 0.00000 -0.02278 -0.02440 2.93136 D23 0.00059 -0.00011 0.00000 -0.04326 -0.04388 -0.04329 D24 -0.60050 -0.00026 0.00000 0.02401 0.02339 -0.57712 D25 2.72751 -0.00032 0.00000 0.00353 0.00391 2.73142 D26 -0.89066 -0.00011 0.00000 -0.14986 -0.15018 -1.04084 D27 -3.02644 -0.00010 0.00000 -0.14880 -0.14899 3.10775 D28 1.24285 0.00000 0.00000 -0.14498 -0.14495 1.09790 D29 -3.04491 -0.00010 0.00000 -0.15968 -0.16007 3.07821 D30 1.10250 -0.00009 0.00000 -0.15861 -0.15888 0.94362 D31 -0.91140 0.00001 0.00000 -0.15479 -0.15484 -1.06624 D32 1.22972 -0.00002 0.00000 -0.15591 -0.15614 1.07358 D33 -0.90606 0.00000 0.00000 -0.15485 -0.15495 -1.06101 D34 -2.91995 0.00009 0.00000 -0.15103 -0.15091 -3.07087 D35 -0.02015 -0.00012 0.00000 0.18255 0.18254 0.16238 D36 1.77543 -0.00012 0.00000 0.13722 0.13630 1.91173 D37 -1.81264 -0.00018 0.00000 0.16548 0.16605 -1.64659 D38 -1.80013 -0.00002 0.00000 0.16035 0.16126 -1.63887 D39 -0.00455 -0.00001 0.00000 0.11502 0.11502 0.11048 D40 2.69057 -0.00007 0.00000 0.14327 0.14477 2.83534 D41 1.78673 -0.00015 0.00000 0.15704 0.15647 1.94320 D42 -2.70087 -0.00015 0.00000 0.11170 0.11024 -2.59064 D43 -0.00576 -0.00021 0.00000 0.13996 0.13998 0.13422 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.366260 0.001800 NO RMS Displacement 0.085953 0.001200 NO Predicted change in Energy=-4.344467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792918 -0.158015 0.209257 2 6 0 2.144112 -0.474911 0.241506 3 6 0 1.235051 2.207073 0.315599 4 6 0 0.340460 1.160815 0.240152 5 1 0 0.092434 -0.981476 -0.003907 6 1 0 -0.731669 1.330441 0.046620 7 6 0 2.868616 0.538612 -1.440207 8 1 0 3.906677 0.415323 -1.097231 9 1 0 2.492311 -0.263778 -2.092132 10 6 0 2.302034 1.799322 -1.491795 11 1 0 2.904124 2.696245 -1.293368 12 1 0 1.395969 1.967532 -2.089806 13 1 0 0.913982 3.242759 0.144983 14 1 0 2.473546 -1.499823 0.022687 15 1 0 2.183280 2.104980 0.865729 16 1 0 2.860629 0.121591 0.826517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388232 0.000000 3 C 2.408408 2.832828 0.000000 4 C 1.394627 2.434905 1.378637 0.000000 5 H 1.101910 2.127492 3.402132 2.170367 0.000000 6 H 2.136894 3.401087 2.169982 1.102582 2.454925 7 C 2.741266 2.092915 2.921498 3.098760 3.475746 8 H 3.425073 2.385659 3.513409 3.881012 4.206526 9 H 2.862780 2.368900 3.671917 3.478430 3.261163 10 C 3.000362 2.863810 2.138080 2.693529 3.850842 11 H 3.855110 3.604121 2.369360 3.358809 4.805616 12 H 3.188621 3.458361 2.422653 2.682087 3.840159 13 H 3.403535 3.917092 1.097653 2.161591 4.305958 14 H 2.158649 1.098569 3.919278 3.417066 2.437024 15 H 2.735911 2.654623 1.101002 2.163049 3.828069 16 H 2.175918 1.100658 2.693098 2.788380 3.093424 6 7 8 9 10 6 H 0.000000 7 C 3.974883 0.000000 8 H 4.864164 1.100184 0.000000 9 H 4.184476 1.100201 1.857805 0.000000 10 C 3.433646 1.383136 2.155461 2.157080 0.000000 11 H 4.108525 2.162916 2.499238 3.093437 1.098343 12 H 3.081727 2.152319 3.114195 2.486104 1.098574 13 H 2.524837 3.694027 4.300432 4.448777 2.586357 14 H 4.276022 2.539952 2.641187 2.449617 3.634203 15 H 3.125344 2.870633 3.110989 3.802033 2.380220 16 H 3.869646 2.304780 2.209367 2.966932 2.915713 11 12 13 14 15 11 H 0.000000 12 H 1.854688 0.000000 13 H 2.515590 2.617785 0.000000 14 H 4.418641 4.200756 4.993924 0.000000 15 H 2.351789 3.061688 1.850712 3.713432 0.000000 16 H 3.335363 3.749356 3.741071 1.850664 2.096228 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 1.044805 0.968773 -0.288123 2 6 0 -0.002375 1.461587 0.478517 3 6 0 0.733749 -1.273357 0.534391 4 6 0 1.407713 -0.377662 -0.268195 5 1 0 1.478545 1.650671 -1.037182 6 1 0 2.137017 -0.714257 -1.023515 7 6 0 -1.613591 0.306687 -0.192663 8 1 0 -2.225212 0.616294 0.667841 9 1 0 -1.704631 0.943382 -1.085285 10 6 0 -1.209988 -1.010437 -0.316577 11 1 0 -1.575579 -1.779469 0.377174 12 1 0 -0.859051 -1.385735 -1.287587 13 1 0 0.872686 -2.356047 0.418982 14 1 0 -0.385714 2.475222 0.298386 15 1 0 0.319475 -0.964607 1.506633 16 1 0 -0.219419 1.060999 1.480450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4036726 3.8482982 2.4514329 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 142.2595807214 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988205 -0.003742 0.002945 -0.153061 Ang= -17.62 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) = 0.112913153361 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.008586097 -0.009208960 0.000272323 2 6 -0.002912974 0.004410518 0.000401784 3 6 0.002443388 0.001899365 -0.002322900 4 6 -0.002261142 -0.004284138 0.000873618 5 1 -0.003382826 0.002594377 -0.000475326 6 1 0.001177511 0.002867005 -0.000179459 7 6 -0.002349430 0.000629282 -0.000213556 8 1 0.001133281 0.000751333 -0.002043304 9 1 -0.000484369 0.000256315 0.000075940 10 6 -0.000117868 0.000684128 0.000063725 11 1 0.001241485 0.000133623 0.000601931 12 1 0.000256504 0.000268093 -0.001766324 13 1 -0.001507130 -0.000088466 0.000597763 14 1 -0.000676072 -0.000710079 0.000928970 15 1 -0.000168430 0.000260642 0.000268963 16 1 -0.000978025 -0.000463037 0.002915851 ------------------------------------------------------------------- Cartesian Forces: Max 0.009208960 RMS 0.002441827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005375526 RMS 0.001351166 Search for a saddle point. Step number 14 out of a maximum of 99 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 --- -0.09888 -0.00053 0.00901 0.00961 0.01502 Eigenvalues --- 0.01632 0.01752 0.02653 0.02788 0.03012 Eigenvalues --- 0.03254 0.03344 0.03711 0.04274 0.04497 Eigenvalues --- 0.04567 0.04700 0.04843 0.05639 0.06586 Eigenvalues --- 0.06797 0.07360 0.08047 0.08447 0.08936 Eigenvalues --- 0.10583 0.14913 0.16360 0.31389 0.31794 Eigenvalues --- 0.32186 0.32362 0.34077 0.34525 0.36556 Eigenvalues --- 0.38052 0.38797 0.38855 0.43702 0.44182 Eigenvalues --- 0.59934 0.92990 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 0.60335 0.59747 0.17727 0.17507 0.14601 D3 D42 D6 R1 R7 1 -0.14399 -0.14359 -0.11486 -0.11338 -0.10963 RFO step: Lambda0=9.070610516D-06 Lambda=-2.56611790D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.885 Iteration 1 RMS(Cart)= 0.09289103 RMS(Int)= 0.00456814 Iteration 2 RMS(Cart)= 0.00544662 RMS(Int)= 0.00133067 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00133064 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62338 -0.00473 0.00000 -0.02676 -0.02618 2.59720 R2 2.63546 0.00181 0.00000 0.00734 0.00852 2.64398 R3 2.08231 0.00030 0.00000 0.00070 0.00070 2.08301 R4 3.95504 0.00377 0.00000 0.13559 0.13527 4.09030 R5 2.07599 0.00027 0.00000 0.00364 0.00364 2.07963 R6 2.07994 0.00066 0.00000 -0.00070 -0.00070 2.07925 R7 2.60525 0.00176 0.00000 0.01575 0.01637 2.62162 R8 4.04039 -0.00061 0.00000 -0.07730 -0.07781 3.96258 R9 2.07426 0.00026 0.00000 0.00364 0.00364 2.07791 R10 2.08059 -0.00003 0.00000 0.00151 0.00151 2.08210 R11 2.08358 -0.00067 0.00000 -0.00471 -0.00471 2.07887 R12 2.07905 0.00035 0.00000 0.00030 0.00030 2.07935 R13 2.07908 -0.00007 0.00000 -0.00230 -0.00230 2.07678 R14 2.61375 -0.00073 0.00000 -0.00194 -0.00306 2.61069 R15 2.07557 0.00090 0.00000 0.00673 0.00673 2.08229 R16 2.07600 0.00079 0.00000 0.00341 0.00341 2.07942 A1 2.13072 -0.00172 0.00000 -0.02495 -0.02594 2.10479 A2 2.04053 0.00538 0.00000 0.11311 0.11366 2.15418 A3 2.09987 -0.00364 0.00000 -0.08553 -0.08528 2.01459 A4 1.78004 -0.00063 0.00000 -0.02563 -0.02763 1.75241 A5 2.09464 -0.00090 0.00000 -0.01947 -0.01890 2.07574 A6 2.12029 -0.00019 0.00000 0.01568 0.01562 2.13591 A7 1.75986 0.00083 0.00000 0.00731 0.00821 1.76807 A8 1.51004 0.00223 0.00000 0.04078 0.04087 1.55091 A9 2.00013 0.00023 0.00000 -0.00273 -0.00318 1.99695 A10 1.70402 -0.00028 0.00000 -0.00306 -0.00600 1.69802 A11 2.11502 -0.00034 0.00000 -0.02299 -0.02252 2.09250 A12 2.11277 -0.00019 0.00000 0.00007 -0.00061 2.11216 A13 1.76656 0.00036 0.00000 0.02906 0.03079 1.79735 A14 1.54570 0.00083 0.00000 0.03633 0.03682 1.58252 A15 2.00102 0.00024 0.00000 0.00234 0.00090 2.00192 A16 2.10407 0.00142 0.00000 0.01321 0.01210 2.11617 A17 2.04549 0.00254 0.00000 0.07284 0.07313 2.11862 A18 2.12213 -0.00399 0.00000 -0.08880 -0.08825 2.03388 A19 1.59266 0.00090 0.00000 0.03065 0.03254 1.62519 A20 1.57535 -0.00109 0.00000 -0.06382 -0.06064 1.51470 A21 1.90664 0.00156 0.00000 0.02906 0.02311 1.92975 A22 2.01055 0.00029 0.00000 0.00382 0.00403 2.01458 A23 2.09471 -0.00117 0.00000 -0.01148 -0.01128 2.08343 A24 2.09734 0.00030 0.00000 0.00878 0.00895 2.10629 A25 1.92487 -0.00185 0.00000 -0.05889 -0.06484 1.86003 A26 1.53590 0.00070 0.00000 -0.00126 0.00046 1.53636 A27 1.59017 0.00168 0.00000 0.10452 0.10670 1.69687 A28 2.10952 -0.00002 0.00000 -0.01377 -0.01420 2.09532 A29 2.09176 -0.00039 0.00000 -0.00284 -0.00113 2.09063 A30 2.01023 0.00028 0.00000 0.00110 -0.00055 2.00968 D1 -1.01377 -0.00043 0.00000 0.00439 0.00565 -1.00812 D2 -2.93633 -0.00062 0.00000 0.02166 0.02197 -2.91436 D3 0.61432 0.00180 0.00000 0.04112 0.04100 0.65532 D4 1.96187 -0.00062 0.00000 0.01473 0.01606 1.97793 D5 0.03931 -0.00082 0.00000 0.03200 0.03238 0.07170 D6 -2.69322 0.00161 0.00000 0.05146 0.05141 -2.64181 D7 -0.00918 0.00141 0.00000 0.07615 0.07640 0.06722 D8 2.97259 0.00086 0.00000 0.04902 0.04766 3.02025 D9 -2.97931 0.00077 0.00000 0.04686 0.04859 -2.93072 D10 0.00246 0.00022 0.00000 0.01973 0.01985 0.02231 D11 2.88786 0.00062 0.00000 -0.11238 -0.11250 2.77537 D12 -1.38454 0.00089 0.00000 -0.10977 -0.11063 -1.49517 D13 0.74943 0.00112 0.00000 -0.12023 -0.12134 0.62810 D14 -1.22859 -0.00028 0.00000 -0.14037 -0.14003 -1.36863 D15 0.78218 -0.00001 0.00000 -0.13776 -0.13816 0.64402 D16 2.91616 0.00022 0.00000 -0.14822 -0.14887 2.76729 D17 0.76791 0.00038 0.00000 -0.13556 -0.13487 0.63303 D18 2.77868 0.00065 0.00000 -0.13295 -0.13300 2.64568 D19 -1.37052 0.00088 0.00000 -0.14342 -0.14371 -1.51423 D20 1.04484 0.00082 0.00000 0.03547 0.03457 1.07941 D21 -1.92981 0.00077 0.00000 0.04832 0.04744 -1.88236 D22 2.93136 0.00095 0.00000 0.06097 0.06015 2.99152 D23 -0.04329 0.00090 0.00000 0.07382 0.07303 0.02974 D24 -0.57712 0.00005 0.00000 -0.00551 -0.00510 -0.58222 D25 2.73142 0.00000 0.00000 0.00734 0.00778 2.73919 D26 -1.04084 0.00039 0.00000 -0.14466 -0.14315 -1.18399 D27 3.10775 0.00048 0.00000 -0.11789 -0.11751 2.99024 D28 1.09790 0.00024 0.00000 -0.11590 -0.11655 0.98135 D29 3.07821 0.00074 0.00000 -0.12784 -0.12629 2.95192 D30 0.94362 0.00083 0.00000 -0.10106 -0.10066 0.84296 D31 -1.06624 0.00059 0.00000 -0.09908 -0.09969 -1.16593 D32 1.07358 0.00030 0.00000 -0.13961 -0.13870 0.93488 D33 -1.06101 0.00039 0.00000 -0.11284 -0.11307 -1.17408 D34 -3.07087 0.00015 0.00000 -0.11085 -0.11210 3.10021 D35 0.16238 0.00083 0.00000 0.16983 0.16836 0.33074 D36 1.91173 0.00045 0.00000 0.12189 0.12085 2.03258 D37 -1.64659 0.00016 0.00000 0.07919 0.07926 -1.56734 D38 -1.63887 -0.00078 0.00000 0.11737 0.11730 -1.52157 D39 0.11048 -0.00116 0.00000 0.06943 0.06979 0.18027 D40 2.83534 -0.00145 0.00000 0.02673 0.02820 2.86353 D41 1.94320 0.00066 0.00000 0.11355 0.11193 2.05513 D42 -2.59064 0.00028 0.00000 0.06561 0.06442 -2.52621 D43 0.13422 -0.00001 0.00000 0.02291 0.02283 0.15705 Item Value Threshold Converged? Maximum Force 0.005376 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.340526 0.001800 NO RMS Displacement 0.093516 0.001200 NO Predicted change in Energy=-1.604943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788088 -0.194263 0.191461 2 6 0 2.120657 -0.521863 0.267984 3 6 0 1.302733 2.176088 0.303361 4 6 0 0.378987 1.142514 0.248372 5 1 0 -0.002551 -0.921004 -0.057050 6 1 0 -0.669091 1.428799 0.075833 7 6 0 2.896584 0.601994 -1.411279 8 1 0 3.924190 0.595522 -1.017905 9 1 0 2.624674 -0.260984 -2.035055 10 6 0 2.228285 1.804122 -1.541094 11 1 0 2.772351 2.754210 -1.416546 12 1 0 1.323171 1.861821 -2.164213 13 1 0 0.965678 3.218093 0.204879 14 1 0 2.433466 -1.544034 0.006440 15 1 0 2.264562 2.050729 0.825980 16 1 0 2.822694 0.014946 0.923437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374380 0.000000 3 C 2.428157 2.819431 0.000000 4 C 1.399134 2.409139 1.387301 0.000000 5 H 1.102279 2.184714 3.380184 2.120604 0.000000 6 H 2.184278 3.409501 2.120920 1.100090 2.446121 7 C 2.765602 2.164495 2.821014 3.063478 3.543789 8 H 3.452747 2.480884 3.334062 3.804092 4.317683 9 H 2.887019 2.371936 3.626988 3.496707 3.354168 10 C 3.011554 2.948652 2.096907 2.657032 3.821692 11 H 3.900831 3.740989 2.334969 3.331322 4.801615 12 H 3.172223 3.497645 2.487590 2.688765 3.733871 13 H 3.417001 3.914745 1.099581 2.157342 4.258896 14 H 2.136208 1.100495 3.899491 3.390716 2.515229 15 H 2.760902 2.636342 1.101798 2.171146 3.840669 16 H 2.172367 1.100289 2.713910 2.774675 3.133587 6 7 8 9 10 6 H 0.000000 7 C 3.950841 0.000000 8 H 4.794668 1.100345 0.000000 9 H 4.261468 1.098983 1.859284 0.000000 10 C 3.339178 1.381517 2.147216 2.160043 0.000000 11 H 3.978371 2.155806 2.479029 3.081520 1.101902 12 H 3.028931 2.151675 3.111726 2.493371 1.100381 13 H 2.427076 3.631024 4.138342 4.457976 2.577191 14 H 4.297489 2.613396 2.801649 2.418776 3.694199 15 H 3.091252 2.739272 2.876092 3.695839 2.380162 16 H 3.861344 2.408523 2.306333 2.977923 3.102964 11 12 13 14 15 11 H 0.000000 12 H 1.858894 0.000000 13 H 2.471492 2.753157 0.000000 14 H 4.540334 4.188597 4.987147 0.000000 15 H 2.404508 3.140567 1.853538 3.690867 0.000000 16 H 3.603002 3.897833 3.771602 1.850081 2.113155 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 1.355967 0.469333 -0.333831 2 6 0 0.659506 1.358741 0.448994 3 6 0 0.108609 -1.403285 0.579047 4 6 0 1.110263 -0.904945 -0.241289 5 1 0 2.021691 0.776731 -1.156837 6 1 0 1.575699 -1.618360 -0.937426 7 6 0 -1.370475 0.889511 -0.137556 8 1 0 -1.799205 1.323728 0.778089 9 1 0 -1.226535 1.592016 -0.970342 10 6 0 -1.506745 -0.464895 -0.373359 11 1 0 -2.179660 -1.069586 0.255704 12 1 0 -1.324227 -0.865203 -1.381961 13 1 0 -0.160592 -2.468280 0.530098 14 1 0 0.710527 2.431751 0.209961 15 1 0 -0.146522 -0.907077 1.529124 16 1 0 0.386078 1.137513 1.491554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3933330 3.8363679 2.4686332 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 142.2034007343 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977777 0.009255 -0.002342 0.209428 Ang= 24.20 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) = 0.114404528534 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.010465848 0.009782355 0.001782598 2 6 0.004129566 -0.008175755 -0.001121287 3 6 -0.002712387 -0.004361687 0.001501006 4 6 0.004740893 0.010936525 0.001213726 5 1 0.004842694 -0.004158032 -0.001198189 6 1 -0.002484993 -0.005401309 -0.000504067 7 6 0.000288034 -0.000857892 -0.001445927 8 1 -0.000717433 -0.001059212 0.000111427 9 1 -0.001030478 -0.000210095 0.000852251 10 6 0.003243902 0.000779181 0.000549702 11 1 -0.000471658 -0.000246513 0.000559852 12 1 0.000012613 0.000480092 0.001287942 13 1 0.000240132 -0.000573898 -0.000834668 14 1 0.001179633 0.000316671 0.000517284 15 1 -0.000168268 0.000646807 -0.000765108 16 1 -0.000626403 0.002102762 -0.002506540 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936525 RMS 0.003472547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008017273 RMS 0.001738124 Search for a saddle point. Step number 15 out of a maximum of 99 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 --- -0.09882 -0.00279 0.00925 0.00960 0.01508 Eigenvalues --- 0.01659 0.01839 0.02628 0.02834 0.03024 Eigenvalues --- 0.03261 0.03352 0.03718 0.04321 0.04497 Eigenvalues --- 0.04573 0.04713 0.05084 0.05657 0.06734 Eigenvalues --- 0.07292 0.07887 0.08311 0.08531 0.09022 Eigenvalues --- 0.10563 0.14834 0.16372 0.31394 0.31794 Eigenvalues --- 0.32176 0.32405 0.34082 0.34525 0.36563 Eigenvalues --- 0.38114 0.38798 0.38863 0.43703 0.44215 Eigenvalues --- 0.59720 0.92825 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D3 1 -0.60284 -0.59737 -0.17591 -0.17253 0.14697 D25 D42 R1 D6 R7 1 -0.14621 0.14338 0.11842 0.11324 0.10511 RFO step: Lambda0=1.406583031D-06 Lambda=-3.49260690D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09109071 RMS(Int)= 0.00433414 Iteration 2 RMS(Cart)= 0.00543510 RMS(Int)= 0.00147955 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00147954 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59720 0.00482 0.00000 0.00960 0.00976 2.60696 R2 2.64398 0.00054 0.00000 -0.00412 -0.00298 2.64100 R3 2.08301 -0.00046 0.00000 -0.00059 -0.00059 2.08241 R4 4.09030 -0.00213 0.00000 -0.05998 -0.06029 4.03001 R5 2.07963 -0.00008 0.00000 -0.00171 -0.00171 2.07792 R6 2.07925 -0.00087 0.00000 0.00097 0.00097 2.08021 R7 2.62162 -0.00323 0.00000 -0.00796 -0.00695 2.61467 R8 3.96258 0.00073 0.00000 0.03312 0.03261 3.99519 R9 2.07791 -0.00054 0.00000 -0.00106 -0.00106 2.07684 R10 2.08210 -0.00058 0.00000 -0.00131 -0.00131 2.08079 R11 2.07887 0.00104 0.00000 0.00212 0.00212 2.08099 R12 2.07935 -0.00062 0.00000 0.00029 0.00029 2.07964 R13 2.07678 -0.00006 0.00000 0.00104 0.00104 2.07781 R14 2.61069 0.00066 0.00000 0.00330 0.00223 2.61291 R15 2.08229 -0.00038 0.00000 -0.00237 -0.00237 2.07992 R16 2.07942 -0.00071 0.00000 -0.00080 -0.00080 2.07862 A1 2.10479 0.00257 0.00000 0.00943 0.00803 2.11282 A2 2.15418 -0.00802 0.00000 -0.04430 -0.04362 2.11057 A3 2.01459 0.00534 0.00000 0.03250 0.03295 2.04754 A4 1.75241 -0.00056 0.00000 -0.00162 -0.00415 1.74826 A5 2.07574 0.00118 0.00000 0.00949 0.01036 2.08611 A6 2.13591 -0.00066 0.00000 -0.01253 -0.01298 2.12293 A7 1.76807 0.00035 0.00000 0.00063 0.00230 1.77037 A8 1.55091 -0.00166 0.00000 -0.00092 -0.00078 1.55014 A9 1.99695 0.00019 0.00000 0.00334 0.00322 2.00017 A10 1.69802 0.00063 0.00000 0.02453 0.02126 1.71927 A11 2.09250 0.00009 0.00000 0.00193 0.00250 2.09500 A12 2.11216 0.00019 0.00000 0.00240 0.00265 2.11480 A13 1.79735 -0.00040 0.00000 -0.01972 -0.01767 1.77968 A14 1.58252 -0.00087 0.00000 -0.02100 -0.02070 1.56182 A15 2.00192 -0.00003 0.00000 0.00160 0.00106 2.00298 A16 2.11617 -0.00144 0.00000 -0.00011 -0.00068 2.11549 A17 2.11862 -0.00545 0.00000 -0.03449 -0.03438 2.08424 A18 2.03388 0.00686 0.00000 0.03553 0.03583 2.06971 A19 1.62519 -0.00099 0.00000 -0.03252 -0.03039 1.59481 A20 1.51470 0.00056 0.00000 0.03900 0.04249 1.55719 A21 1.92975 -0.00065 0.00000 0.00436 -0.00245 1.92730 A22 2.01458 -0.00021 0.00000 -0.00248 -0.00242 2.01216 A23 2.08343 0.00075 0.00000 0.00424 0.00517 2.08860 A24 2.10629 -0.00011 0.00000 -0.00641 -0.00681 2.09948 A25 1.86003 0.00217 0.00000 0.04776 0.04077 1.90080 A26 1.53636 -0.00020 0.00000 0.01620 0.01921 1.55556 A27 1.69687 -0.00242 0.00000 -0.07458 -0.07219 1.62467 A28 2.09532 0.00030 0.00000 0.00211 0.00155 2.09687 A29 2.09063 -0.00006 0.00000 -0.00113 0.00038 2.09102 A30 2.00968 -0.00009 0.00000 0.00300 0.00265 2.01233 D1 -1.00812 0.00083 0.00000 -0.02104 -0.01943 -1.02755 D2 -2.91436 0.00031 0.00000 -0.02442 -0.02353 -2.93788 D3 0.65532 -0.00170 0.00000 -0.02626 -0.02613 0.62919 D4 1.97793 0.00050 0.00000 -0.03713 -0.03601 1.94193 D5 0.07170 -0.00002 0.00000 -0.04051 -0.04010 0.03159 D6 -2.64181 -0.00203 0.00000 -0.04235 -0.04270 -2.68452 D7 0.06722 -0.00146 0.00000 -0.04339 -0.04338 0.02384 D8 3.02025 -0.00086 0.00000 -0.03368 -0.03473 2.98553 D9 -2.93072 -0.00003 0.00000 -0.02209 -0.02092 -2.95163 D10 0.02231 0.00058 0.00000 -0.01238 -0.01226 0.01005 D11 2.77537 -0.00047 0.00000 0.14828 0.14786 2.92323 D12 -1.49517 -0.00063 0.00000 0.14828 0.14719 -1.34798 D13 0.62810 -0.00063 0.00000 0.15792 0.15712 0.78522 D14 -1.36863 0.00072 0.00000 0.15814 0.15834 -1.21028 D15 0.64402 0.00057 0.00000 0.15815 0.15767 0.80170 D16 2.76729 0.00057 0.00000 0.16779 0.16760 2.93489 D17 0.63303 0.00059 0.00000 0.16141 0.16164 0.79467 D18 2.64568 0.00044 0.00000 0.16142 0.16097 2.80665 D19 -1.51423 0.00044 0.00000 0.17106 0.17090 -1.34334 D20 1.07941 -0.00089 0.00000 -0.01981 -0.02166 1.05775 D21 -1.88236 -0.00024 0.00000 -0.02200 -0.02303 -1.90539 D22 2.99152 -0.00093 0.00000 -0.02679 -0.02807 2.96345 D23 0.02974 -0.00028 0.00000 -0.02898 -0.02944 0.00030 D24 -0.58222 -0.00028 0.00000 -0.01054 -0.01079 -0.59300 D25 2.73919 0.00037 0.00000 -0.01273 -0.01215 2.72704 D26 -1.18399 0.00061 0.00000 0.15958 0.16035 -1.02364 D27 2.99024 0.00006 0.00000 0.14551 0.14506 3.13530 D28 0.98135 0.00023 0.00000 0.14207 0.14178 1.12313 D29 2.95192 0.00041 0.00000 0.15469 0.15561 3.10753 D30 0.84296 -0.00014 0.00000 0.14062 0.14032 0.98328 D31 -1.16593 0.00003 0.00000 0.13718 0.13705 -1.02888 D32 0.93488 0.00072 0.00000 0.16096 0.16148 1.09636 D33 -1.17408 0.00017 0.00000 0.14689 0.14619 -1.02789 D34 3.10021 0.00034 0.00000 0.14345 0.14292 -3.04005 D35 0.33074 -0.00207 0.00000 -0.18750 -0.18888 0.14186 D36 2.03258 -0.00084 0.00000 -0.13728 -0.13866 1.89392 D37 -1.56734 -0.00052 0.00000 -0.12668 -0.12650 -1.69384 D38 -1.52157 -0.00077 0.00000 -0.15144 -0.15141 -1.67298 D39 0.18027 0.00045 0.00000 -0.10123 -0.10119 0.07908 D40 2.86353 0.00078 0.00000 -0.09063 -0.08903 2.77450 D41 2.05513 -0.00185 0.00000 -0.13870 -0.14037 1.91476 D42 -2.52621 -0.00062 0.00000 -0.08849 -0.09015 -2.61636 D43 0.15705 -0.00030 0.00000 -0.07789 -0.07799 0.07906 Item Value Threshold Converged? Maximum Force 0.008017 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.323102 0.001800 NO RMS Displacement 0.090733 0.001200 NO Predicted change in Energy=-2.795608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806157 -0.191494 0.211089 2 6 0 2.151708 -0.489177 0.274504 3 6 0 1.249428 2.189122 0.298804 4 6 0 0.358617 1.132216 0.236985 5 1 0 0.063883 -0.971775 -0.022398 6 1 0 -0.702441 1.348460 0.036833 7 6 0 2.850312 0.557051 -1.447500 8 1 0 3.896899 0.434397 -1.130150 9 1 0 2.453696 -0.250004 -2.080213 10 6 0 2.295328 1.822324 -1.501540 11 1 0 2.917509 2.707771 -1.300799 12 1 0 1.406842 2.003514 -2.124174 13 1 0 0.893306 3.218124 0.149892 14 1 0 2.490896 -1.512930 0.060087 15 1 0 2.196276 2.104641 0.854480 16 1 0 2.846060 0.104451 0.888705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379545 0.000000 3 C 2.423121 2.826303 0.000000 4 C 1.397559 2.417747 1.383625 0.000000 5 H 1.101965 2.163346 3.391159 2.140310 0.000000 6 H 2.162797 3.402875 2.141292 1.101211 2.444229 7 C 2.736751 2.132589 2.876815 3.062164 3.483161 8 H 3.426857 2.423166 3.482826 3.856871 4.230420 9 H 2.822742 2.386020 3.613768 3.416035 3.235237 10 C 3.034171 2.918561 2.114163 2.692502 3.869651 11 H 3.892217 3.645341 2.368591 3.375661 4.828722 12 H 3.260726 3.538642 2.435170 2.726354 3.882441 13 H 3.411280 3.917037 1.099018 2.155107 4.274679 14 H 2.146472 1.099588 3.911959 3.402162 2.487980 15 H 2.760185 2.658243 1.101106 2.168848 3.844523 16 H 2.169781 1.100801 2.691295 2.769190 3.119116 6 7 8 9 10 6 H 0.000000 7 C 3.930855 0.000000 8 H 4.832317 1.100500 0.000000 9 H 4.122883 1.099531 1.858457 0.000000 10 C 3.402610 1.382695 2.151582 2.157426 0.000000 11 H 4.091580 2.156765 2.481241 3.093710 1.100646 12 H 3.090003 2.152615 3.106541 2.485192 1.099959 13 H 2.460657 3.669174 4.290596 4.408638 2.577042 14 H 4.287831 2.585888 2.680595 2.485407 3.687933 15 H 3.105304 2.849897 3.101708 3.771345 2.374941 16 H 3.855528 2.379646 2.299761 3.015636 2.994605 11 12 13 14 15 11 H 0.000000 12 H 1.859042 0.000000 13 H 2.542118 2.628758 0.000000 14 H 4.455147 4.279199 4.994320 0.000000 15 H 2.351420 3.083150 1.853111 3.715466 0.000000 16 H 3.402397 3.841253 3.748873 1.851667 2.103366 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 1.283647 0.643420 -0.305582 2 6 0 0.453604 1.411587 0.484414 3 6 0 0.315569 -1.410802 0.539706 4 6 0 1.225391 -0.752431 -0.268496 5 1 0 1.896278 1.103099 -1.097861 6 1 0 1.790033 -1.337285 -1.011321 7 6 0 -1.449533 0.736573 -0.201415 8 1 0 -1.957226 1.226192 0.643346 9 1 0 -1.328935 1.357564 -1.100744 10 6 0 -1.464639 -0.642310 -0.302889 11 1 0 -2.043771 -1.242994 0.414892 12 1 0 -1.281000 -1.120973 -1.276064 13 1 0 0.168729 -2.494742 0.433151 14 1 0 0.380087 2.493368 0.301554 15 1 0 0.019035 -0.999076 1.516939 16 1 0 0.172539 1.098626 1.501675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796958 3.8469212 2.4534768 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 142.1608560385 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997981 -0.004207 0.000039 -0.063381 Ang= -7.28 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) = 0.112083693139 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.003394451 0.002905572 0.000256096 2 6 0.001414849 -0.002886724 0.000062635 3 6 -0.000649773 -0.001545912 0.000149248 4 6 0.001553775 0.004259832 0.000452044 5 1 0.001770726 -0.001430622 -0.000387224 6 1 -0.000748134 -0.001867118 -0.000185476 7 6 0.000127640 0.000086635 -0.000475388 8 1 -0.000370903 -0.000384032 -0.000073554 9 1 -0.000513609 0.000034491 0.000442935 10 6 0.000744295 -0.000237432 0.000445292 11 1 -0.000147645 -0.000175727 0.000325591 12 1 0.000176995 0.000325800 0.000350637 13 1 0.000018311 -0.000223506 -0.000214741 14 1 0.000497006 0.000208549 0.000133335 15 1 -0.000077408 0.000205274 -0.000293042 16 1 -0.000401672 0.000724920 -0.000988388 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259832 RMS 0.001188593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780751 RMS 0.000597765 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09903 0.00169 0.00897 0.00963 0.01382 Eigenvalues --- 0.01571 0.01772 0.02652 0.02809 0.03030 Eigenvalues --- 0.03263 0.03353 0.03719 0.04324 0.04483 Eigenvalues --- 0.04571 0.04708 0.05118 0.05653 0.06748 Eigenvalues --- 0.07314 0.08014 0.08451 0.08806 0.09851 Eigenvalues --- 0.10823 0.15008 0.16408 0.31403 0.31794 Eigenvalues --- 0.32191 0.32464 0.34092 0.34528 0.36573 Eigenvalues --- 0.38230 0.38801 0.38876 0.43709 0.44275 Eigenvalues --- 0.60007 0.93023 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 -0.60495 -0.59669 -0.17695 -0.17440 -0.14617 D3 D42 R1 D6 R7 1 0.14406 0.14245 0.11389 0.11203 0.10983 RFO step: Lambda0=1.904945278D-09 Lambda=-6.83406270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04642167 RMS(Int)= 0.00114501 Iteration 2 RMS(Cart)= 0.00142760 RMS(Int)= 0.00035923 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00035923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60696 0.00138 0.00000 0.00300 0.00304 2.61000 R2 2.64100 0.00054 0.00000 0.00119 0.00147 2.64247 R3 2.08241 -0.00010 0.00000 -0.00002 -0.00002 2.08239 R4 4.03001 -0.00079 0.00000 -0.01599 -0.01612 4.01389 R5 2.07792 -0.00007 0.00000 -0.00154 -0.00154 2.07638 R6 2.08021 -0.00041 0.00000 -0.00042 -0.00042 2.07979 R7 2.61467 -0.00128 0.00000 -0.00351 -0.00326 2.61141 R8 3.99519 -0.00010 0.00000 -0.00049 -0.00055 3.99464 R9 2.07684 -0.00019 0.00000 -0.00021 -0.00021 2.07663 R10 2.08079 -0.00023 0.00000 -0.00043 -0.00043 2.08036 R11 2.08099 0.00039 0.00000 0.00112 0.00112 2.08211 R12 2.07964 -0.00033 0.00000 -0.00120 -0.00120 2.07844 R13 2.07781 -0.00009 0.00000 -0.00004 -0.00004 2.07778 R14 2.61291 -0.00015 0.00000 0.00019 -0.00008 2.61284 R15 2.07992 -0.00017 0.00000 -0.00046 -0.00046 2.07946 R16 2.07862 -0.00029 0.00000 -0.00057 -0.00057 2.07805 A1 2.11282 0.00079 0.00000 0.00245 0.00207 2.11488 A2 2.11057 -0.00278 0.00000 -0.02445 -0.02425 2.08632 A3 2.04754 0.00196 0.00000 0.02066 0.02078 2.06832 A4 1.74826 -0.00039 0.00000 -0.01368 -0.01438 1.73388 A5 2.08611 0.00047 0.00000 0.00922 0.00943 2.09554 A6 2.12293 -0.00024 0.00000 -0.00757 -0.00774 2.11519 A7 1.77037 0.00014 0.00000 0.00184 0.00235 1.77272 A8 1.55014 -0.00053 0.00000 -0.00056 -0.00059 1.54955 A9 2.00017 0.00007 0.00000 0.00328 0.00323 2.00341 A10 1.71927 0.00008 0.00000 0.00807 0.00735 1.72662 A11 2.09500 0.00002 0.00000 0.00057 0.00069 2.09569 A12 2.11480 0.00007 0.00000 0.00023 0.00026 2.11506 A13 1.77968 -0.00008 0.00000 -0.00506 -0.00462 1.77506 A14 1.56182 -0.00021 0.00000 -0.00547 -0.00539 1.55644 A15 2.00298 -0.00001 0.00000 -0.00008 -0.00014 2.00284 A16 2.11549 -0.00049 0.00000 -0.00172 -0.00188 2.11362 A17 2.08424 -0.00182 0.00000 -0.01931 -0.01925 2.06498 A18 2.06971 0.00231 0.00000 0.02118 0.02125 2.09096 A19 1.59481 -0.00037 0.00000 -0.01637 -0.01576 1.57905 A20 1.55719 0.00014 0.00000 0.01735 0.01820 1.57538 A21 1.92730 -0.00015 0.00000 -0.00348 -0.00520 1.92211 A22 2.01216 -0.00004 0.00000 -0.00075 -0.00074 2.01142 A23 2.08860 0.00025 0.00000 0.00588 0.00605 2.09465 A24 2.09948 -0.00005 0.00000 -0.00409 -0.00410 2.09537 A25 1.90080 0.00067 0.00000 0.01520 0.01355 1.91435 A26 1.55556 -0.00007 0.00000 0.01202 0.01277 1.56834 A27 1.62467 -0.00076 0.00000 -0.02847 -0.02787 1.59680 A28 2.09687 -0.00002 0.00000 -0.00255 -0.00261 2.09426 A29 2.09102 0.00013 0.00000 0.00283 0.00305 2.09407 A30 2.01233 -0.00007 0.00000 -0.00015 -0.00015 2.01218 D1 -1.02755 0.00024 0.00000 -0.01324 -0.01287 -1.04043 D2 -2.93788 0.00015 0.00000 -0.01000 -0.00975 -2.94763 D3 0.62919 -0.00070 0.00000 -0.02435 -0.02430 0.60489 D4 1.94193 0.00020 0.00000 -0.02053 -0.02026 1.92166 D5 0.03159 0.00012 0.00000 -0.01729 -0.01714 0.01446 D6 -2.68452 -0.00073 0.00000 -0.03164 -0.03169 -2.71621 D7 0.02384 -0.00041 0.00000 -0.01616 -0.01616 0.00768 D8 2.98553 -0.00023 0.00000 -0.01302 -0.01324 2.97228 D9 -2.95163 0.00007 0.00000 -0.00489 -0.00457 -2.95621 D10 0.01005 0.00026 0.00000 -0.00175 -0.00166 0.00839 D11 2.92323 -0.00010 0.00000 0.08154 0.08147 3.00470 D12 -1.34798 -0.00014 0.00000 0.08120 0.08097 -1.26700 D13 0.78522 -0.00016 0.00000 0.08347 0.08322 0.86844 D14 -1.21028 0.00030 0.00000 0.08720 0.08729 -1.12300 D15 0.80170 0.00027 0.00000 0.08687 0.08679 0.88849 D16 2.93489 0.00024 0.00000 0.08914 0.08903 3.02393 D17 0.79467 0.00028 0.00000 0.09056 0.09064 0.88531 D18 2.80665 0.00024 0.00000 0.09023 0.09014 2.89679 D19 -1.34334 0.00022 0.00000 0.09250 0.09238 -1.25095 D20 1.05775 -0.00023 0.00000 -0.00501 -0.00542 1.05233 D21 -1.90539 0.00000 0.00000 -0.00408 -0.00428 -1.90967 D22 2.96345 -0.00026 0.00000 -0.00558 -0.00587 2.95757 D23 0.00030 -0.00004 0.00000 -0.00465 -0.00473 -0.00442 D24 -0.59300 -0.00005 0.00000 -0.00357 -0.00363 -0.59664 D25 2.72704 0.00018 0.00000 -0.00264 -0.00249 2.72455 D26 -1.02364 0.00013 0.00000 0.07651 0.07665 -0.94699 D27 3.13530 0.00005 0.00000 0.07158 0.07147 -3.07641 D28 1.12313 0.00012 0.00000 0.07134 0.07137 1.19450 D29 3.10753 0.00011 0.00000 0.07467 0.07482 -3.10084 D30 0.98328 0.00002 0.00000 0.06975 0.06963 1.05292 D31 -1.02888 0.00010 0.00000 0.06951 0.06953 -0.95936 D32 1.09636 0.00017 0.00000 0.07647 0.07657 1.17293 D33 -1.02789 0.00009 0.00000 0.07154 0.07139 -0.95650 D34 -3.04005 0.00016 0.00000 0.07131 0.07128 -2.96877 D35 0.14186 -0.00070 0.00000 -0.09564 -0.09587 0.04599 D36 1.89392 -0.00035 0.00000 -0.07194 -0.07225 1.82167 D37 -1.69384 -0.00026 0.00000 -0.07164 -0.07155 -1.76538 D38 -1.67298 -0.00025 0.00000 -0.07566 -0.07557 -1.74855 D39 0.07908 0.00009 0.00000 -0.05196 -0.05195 0.02713 D40 2.77450 0.00019 0.00000 -0.05166 -0.05124 2.72326 D41 1.91476 -0.00064 0.00000 -0.07814 -0.07849 1.83627 D42 -2.61636 -0.00030 0.00000 -0.05444 -0.05487 -2.67123 D43 0.07906 -0.00021 0.00000 -0.05414 -0.05416 0.02490 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.181636 0.001800 NO RMS Displacement 0.046415 0.001200 NO Predicted change in Energy=-3.991121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817169 -0.191367 0.217267 2 6 0 2.167414 -0.473984 0.284688 3 6 0 1.229658 2.193055 0.292765 4 6 0 0.352386 1.127437 0.225705 5 1 0 0.104054 -0.998829 -0.014621 6 1 0 -0.712488 1.307661 0.007680 7 6 0 2.819660 0.539606 -1.464264 8 1 0 3.868959 0.357168 -1.189698 9 1 0 2.357578 -0.235790 -2.092092 10 6 0 2.323034 1.829900 -1.479553 11 1 0 2.984344 2.676695 -1.241860 12 1 0 1.450583 2.075572 -2.102225 13 1 0 0.866641 3.216604 0.124946 14 1 0 2.526300 -1.494927 0.094473 15 1 0 2.166921 2.124574 0.866158 16 1 0 2.852262 0.153315 0.875237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381152 0.000000 3 C 2.421015 2.827109 0.000000 4 C 1.398334 2.421230 1.381899 0.000000 5 H 1.101952 2.150001 3.398469 2.154166 0.000000 6 H 2.151943 3.397768 2.153399 1.101804 2.446862 7 C 2.715113 2.124058 2.889490 3.047783 3.441332 8 H 3.404976 2.399975 3.540351 3.868199 4.170616 9 H 2.776324 2.396243 3.585949 3.354306 3.158557 10 C 3.038478 2.905967 2.113873 2.699039 3.882216 11 H 3.879624 3.595066 2.380735 3.388384 4.828215 12 H 3.304584 3.565311 2.408025 2.743038 3.952616 13 H 3.409581 3.916372 1.098908 2.153887 4.286128 14 H 2.153015 1.098774 3.914308 3.408800 2.474932 15 H 2.757984 2.662820 1.100878 2.167256 3.845366 16 H 2.166411 1.100576 2.670704 2.760469 3.109972 6 7 8 9 10 6 H 0.000000 7 C 3.902896 0.000000 8 H 4.829783 1.099863 0.000000 9 H 4.026982 1.099512 1.857467 0.000000 10 C 3.420378 1.382654 2.154726 2.154872 0.000000 11 H 4.135477 2.154933 2.483038 3.098112 1.100405 12 H 3.117733 2.154196 3.103895 2.482970 1.099658 13 H 2.480215 3.675077 4.349549 4.365453 2.572634 14 H 4.283897 2.579738 2.623373 2.528826 3.684203 15 H 3.113732 2.892933 3.201125 3.789315 2.369295 16 H 3.846116 2.371402 2.310667 3.033340 2.938717 11 12 13 14 15 11 H 0.000000 12 H 1.858494 0.000000 13 H 2.577658 2.569676 0.000000 14 H 4.404319 4.327946 4.995390 0.000000 15 H 2.327392 3.053987 1.852742 3.718257 0.000000 16 H 3.296512 3.811176 3.726845 1.852712 2.087017 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 1.269305 0.667421 -0.294146 2 6 0 0.422452 1.409934 0.505287 3 6 0 0.346050 -1.416087 0.523112 4 6 0 1.235125 -0.730448 -0.282548 5 1 0 1.862628 1.172533 -1.073331 6 1 0 1.810282 -1.273652 -1.049421 7 6 0 -1.444676 0.720597 -0.236516 8 1 0 -1.972078 1.259484 0.564200 9 1 0 -1.292405 1.290866 -1.164165 10 6 0 -1.462997 -0.661568 -0.268411 11 1 0 -2.026560 -1.221926 0.492698 12 1 0 -1.301785 -1.191495 -1.218377 13 1 0 0.210326 -2.499167 0.396165 14 1 0 0.332813 2.494543 0.353988 15 1 0 0.056804 -1.028030 1.511889 16 1 0 0.128423 1.057749 1.505678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746031 3.8647420 2.4589773 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 142.2333669653 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001363 0.000039 -0.007649 Ang= -0.89 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) = 0.111693313581 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000463792 0.000384719 -0.000112033 2 6 0.000425633 0.000081293 0.000055050 3 6 -0.000442199 -0.000069120 0.000052644 4 6 -0.000089292 -0.000937234 0.000233634 5 1 -0.000185989 0.000251978 0.000078556 6 1 0.000101410 0.000195853 0.000023359 7 6 -0.000100341 -0.000256837 -0.000395914 8 1 0.000150851 0.000013165 0.000011232 9 1 -0.000168733 -0.000067993 0.000037621 10 6 0.000561431 0.000233831 0.000068624 11 1 -0.000017022 0.000004566 0.000032333 12 1 0.000097147 0.000075877 -0.000102010 13 1 -0.000073931 -0.000066975 -0.000028625 14 1 0.000012566 -0.000031850 0.000062252 15 1 -0.000032124 0.000186245 0.000048659 16 1 0.000224384 0.000002481 -0.000065383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937234 RMS 0.000235602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650502 RMS 0.000149660 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10015 0.00113 0.00944 0.00973 0.01383 Eigenvalues --- 0.01555 0.01760 0.02658 0.02800 0.03029 Eigenvalues --- 0.03268 0.03352 0.03720 0.04329 0.04506 Eigenvalues --- 0.04576 0.04725 0.05115 0.05659 0.06753 Eigenvalues --- 0.07351 0.08020 0.08444 0.08787 0.09914 Eigenvalues --- 0.10839 0.15023 0.16411 0.31403 0.31795 Eigenvalues --- 0.32203 0.32468 0.34092 0.34530 0.36572 Eigenvalues --- 0.38245 0.38800 0.38878 0.43703 0.44280 Eigenvalues --- 0.60035 0.93068 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 0.60821 0.59181 0.17626 0.17485 0.14961 D3 D42 D6 R7 R1 1 -0.14397 -0.14376 -0.11690 -0.11312 -0.11022 RFO step: Lambda0=2.063506766D-07 Lambda=-1.45614802D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03487108 RMS(Int)= 0.00062042 Iteration 2 RMS(Cart)= 0.00077531 RMS(Int)= 0.00021201 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00021201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61000 0.00065 0.00000 0.00324 0.00337 2.61337 R2 2.64247 -0.00062 0.00000 -0.00396 -0.00381 2.63866 R3 2.08239 -0.00008 0.00000 -0.00027 -0.00027 2.08212 R4 4.01389 0.00010 0.00000 -0.02494 -0.02495 3.98893 R5 2.07638 0.00002 0.00000 0.00038 0.00038 2.07676 R6 2.07979 0.00011 0.00000 0.00062 0.00062 2.08041 R7 2.61141 0.00002 0.00000 0.00012 0.00014 2.61155 R8 3.99464 0.00045 0.00000 0.02649 0.02641 4.02105 R9 2.07663 -0.00003 0.00000 -0.00027 -0.00027 2.07636 R10 2.08036 -0.00001 0.00000 -0.00053 -0.00053 2.07982 R11 2.08211 -0.00007 0.00000 -0.00012 -0.00012 2.08198 R12 2.07844 0.00014 0.00000 0.00124 0.00124 2.07968 R13 2.07778 0.00010 0.00000 0.00078 0.00078 2.07855 R14 2.61284 0.00022 0.00000 -0.00001 -0.00016 2.61268 R15 2.07946 0.00000 0.00000 -0.00061 -0.00061 2.07886 R16 2.07805 0.00000 0.00000 -0.00038 -0.00038 2.07767 A1 2.11488 0.00005 0.00000 -0.00056 -0.00065 2.11423 A2 2.08632 0.00028 0.00000 0.00849 0.00853 2.09485 A3 2.06832 -0.00032 0.00000 -0.00722 -0.00720 2.06112 A4 1.73388 0.00019 0.00000 0.00744 0.00713 1.74101 A5 2.09554 -0.00005 0.00000 -0.00232 -0.00226 2.09328 A6 2.11519 0.00009 0.00000 0.00438 0.00437 2.11956 A7 1.77272 -0.00002 0.00000 -0.00314 -0.00289 1.76982 A8 1.54955 -0.00016 0.00000 -0.00153 -0.00156 1.54798 A9 2.00341 -0.00005 0.00000 -0.00321 -0.00323 2.00018 A10 1.72662 0.00026 0.00000 0.01247 0.01193 1.73855 A11 2.09569 -0.00004 0.00000 -0.00142 -0.00130 2.09439 A12 2.11506 0.00000 0.00000 0.00212 0.00212 2.11718 A13 1.77506 -0.00002 0.00000 -0.00314 -0.00282 1.77224 A14 1.55644 -0.00012 0.00000 -0.01213 -0.01205 1.54438 A15 2.00284 -0.00001 0.00000 0.00009 0.00003 2.00287 A16 2.11362 -0.00003 0.00000 0.00395 0.00375 2.11736 A17 2.06498 0.00021 0.00000 0.01070 0.01078 2.07577 A18 2.09096 -0.00019 0.00000 -0.01455 -0.01445 2.07651 A19 1.57905 -0.00003 0.00000 -0.00885 -0.00846 1.57059 A20 1.57538 0.00011 0.00000 0.02081 0.02120 1.59659 A21 1.92211 -0.00012 0.00000 -0.00504 -0.00603 1.91608 A22 2.01142 0.00003 0.00000 0.00350 0.00349 2.01492 A23 2.09465 0.00004 0.00000 -0.00155 -0.00153 2.09313 A24 2.09537 -0.00004 0.00000 -0.00435 -0.00429 2.09108 A25 1.91435 -0.00004 0.00000 0.00875 0.00771 1.92206 A26 1.56834 0.00009 0.00000 0.00364 0.00402 1.57235 A27 1.59680 -0.00003 0.00000 -0.02000 -0.01954 1.57726 A28 2.09426 0.00011 0.00000 0.00039 0.00047 2.09472 A29 2.09407 -0.00009 0.00000 0.00473 0.00479 2.09886 A30 2.01218 -0.00003 0.00000 -0.00241 -0.00247 2.00971 D1 -1.04043 0.00003 0.00000 -0.00162 -0.00136 -1.04178 D2 -2.94763 -0.00005 0.00000 -0.00192 -0.00176 -2.94939 D3 0.60489 -0.00003 0.00000 0.00210 0.00216 0.60705 D4 1.92166 0.00001 0.00000 0.00229 0.00244 1.92411 D5 0.01446 -0.00007 0.00000 0.00199 0.00204 0.01650 D6 -2.71621 -0.00005 0.00000 0.00600 0.00596 -2.71025 D7 0.00768 -0.00005 0.00000 -0.01594 -0.01592 -0.00824 D8 2.97228 -0.00009 0.00000 -0.01678 -0.01690 2.95538 D9 -2.95621 -0.00010 0.00000 -0.02137 -0.02122 -2.97743 D10 0.00839 -0.00014 0.00000 -0.02222 -0.02219 -0.01380 D11 3.00470 -0.00001 0.00000 0.04884 0.04887 3.05356 D12 -1.26700 0.00002 0.00000 0.05250 0.05245 -1.21455 D13 0.86844 -0.00001 0.00000 0.05564 0.05559 0.92403 D14 -1.12300 0.00000 0.00000 0.04794 0.04799 -1.07501 D15 0.88849 0.00003 0.00000 0.05160 0.05158 0.94006 D16 3.02393 0.00000 0.00000 0.05474 0.05472 3.07865 D17 0.88531 -0.00009 0.00000 0.04410 0.04415 0.92946 D18 2.89679 -0.00006 0.00000 0.04776 0.04774 2.94453 D19 -1.25095 -0.00009 0.00000 0.05090 0.05088 -1.20007 D20 1.05233 -0.00012 0.00000 -0.01918 -0.01945 1.03288 D21 -1.90967 -0.00012 0.00000 -0.02088 -0.02101 -1.93067 D22 2.95757 0.00001 0.00000 -0.01518 -0.01538 2.94220 D23 -0.00442 0.00001 0.00000 -0.01688 -0.01693 -0.02136 D24 -0.59664 -0.00013 0.00000 -0.01294 -0.01298 -0.60962 D25 2.72455 -0.00013 0.00000 -0.01464 -0.01453 2.71002 D26 -0.94699 0.00019 0.00000 0.07072 0.07085 -0.87614 D27 -3.07641 0.00004 0.00000 0.06684 0.06688 -3.00954 D28 1.19450 0.00007 0.00000 0.06934 0.06941 1.26391 D29 -3.10084 0.00015 0.00000 0.06888 0.06895 -3.03189 D30 1.05292 0.00000 0.00000 0.06499 0.06498 1.11790 D31 -0.95936 0.00003 0.00000 0.06749 0.06752 -0.89184 D32 1.17293 0.00019 0.00000 0.07173 0.07176 1.24469 D33 -0.95650 0.00004 0.00000 0.06785 0.06779 -0.88871 D34 -2.96877 0.00007 0.00000 0.07035 0.07032 -2.89844 D35 0.04599 -0.00023 0.00000 -0.07344 -0.07339 -0.02740 D36 1.82167 -0.00008 0.00000 -0.06288 -0.06296 1.75871 D37 -1.76538 -0.00012 0.00000 -0.05657 -0.05640 -1.82179 D38 -1.74855 -0.00012 0.00000 -0.05807 -0.05795 -1.80650 D39 0.02713 0.00002 0.00000 -0.04752 -0.04753 -0.02040 D40 2.72326 -0.00002 0.00000 -0.04121 -0.04096 2.68230 D41 1.83627 -0.00020 0.00000 -0.05280 -0.05291 1.78336 D42 -2.67123 -0.00005 0.00000 -0.04225 -0.04249 -2.71372 D43 0.02490 -0.00009 0.00000 -0.03593 -0.03593 -0.01103 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.100974 0.001800 NO RMS Displacement 0.034850 0.001200 NO Predicted change in Energy=-7.971120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824007 -0.196818 0.228049 2 6 0 2.180374 -0.461401 0.280775 3 6 0 1.203636 2.194395 0.286814 4 6 0 0.343673 1.114280 0.226300 5 1 0 0.111158 -1.010833 0.020180 6 1 0 -0.721123 1.291532 0.005802 7 6 0 2.805804 0.525546 -1.477199 8 1 0 3.854761 0.305828 -1.227090 9 1 0 2.304145 -0.221843 -2.109321 10 6 0 2.353260 1.831913 -1.466670 11 1 0 3.036188 2.648716 -1.189855 12 1 0 1.501166 2.128085 -2.095176 13 1 0 0.826109 3.208548 0.096427 14 1 0 2.547639 -1.481253 0.099779 15 1 0 2.135286 2.151590 0.871199 16 1 0 2.868393 0.178406 0.854591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382937 0.000000 3 C 2.421873 2.829718 0.000000 4 C 1.396317 2.420580 1.381972 0.000000 5 H 1.101809 2.156719 3.396776 2.147710 0.000000 6 H 2.156851 3.401039 2.144487 1.101738 2.448221 7 C 2.712416 2.110853 2.909251 3.051329 3.444375 8 H 3.399346 2.380309 3.589854 3.885059 4.159789 9 H 2.766719 2.405258 3.576421 3.329235 3.156972 10 C 3.053921 2.888380 2.127848 2.723892 3.913943 11 H 3.873146 3.545137 2.396916 3.407291 4.838624 12 H 3.355755 3.579372 2.401416 2.785111 4.032327 13 H 3.407909 3.916189 1.098763 2.153037 4.280204 14 H 2.153400 1.098973 3.918126 3.407384 2.482754 15 H 2.765522 2.679245 1.100595 2.168360 3.849967 16 H 2.170913 1.100903 2.675444 2.764928 3.116549 6 7 8 9 10 6 H 0.000000 7 C 3.901953 0.000000 8 H 4.840490 1.100518 0.000000 9 H 3.989523 1.099923 1.860424 0.000000 10 C 3.451379 1.382570 2.154260 2.152515 0.000000 11 H 4.170004 2.154876 2.482049 3.101840 1.100084 12 H 3.170567 2.156874 3.100581 2.483371 1.099455 13 H 2.465175 3.687002 4.398887 4.337913 2.582748 14 H 4.287420 2.565297 2.581242 2.554511 3.669961 15 H 3.106072 2.934039 3.281196 3.813816 2.369671 16 H 3.852807 2.358319 2.307066 3.043575 2.896153 11 12 13 14 15 11 H 0.000000 12 H 1.856598 0.000000 13 H 2.617706 2.535000 0.000000 14 H 4.354133 4.352040 4.995789 0.000000 15 H 2.303628 3.033487 1.852397 3.736666 0.000000 16 H 3.210973 3.791001 3.731956 1.851241 2.105037 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 1.225513 0.756023 -0.279573 2 6 0 0.311725 1.424633 0.514446 3 6 0 0.452811 -1.401544 0.503566 4 6 0 1.290791 -0.638745 -0.287493 5 1 0 1.802246 1.306763 -1.039868 6 1 0 1.901400 -1.139397 -1.055824 7 6 0 -1.483927 0.630436 -0.260529 8 1 0 -2.054647 1.167431 0.512165 9 1 0 -1.347301 1.171213 -1.208540 10 6 0 -1.430429 -0.750992 -0.243377 11 1 0 -1.941912 -1.311721 0.552962 12 1 0 -1.262313 -1.310475 -1.174783 13 1 0 0.387972 -2.487261 0.347702 14 1 0 0.150132 2.502783 0.375802 15 1 0 0.141760 -1.059961 1.502504 16 1 0 0.023757 1.041763 1.505644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3825161 3.8485567 2.4476597 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 142.1640007162 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999433 -0.001447 0.000825 -0.033621 Ang= -3.86 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) = 0.111710014978 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 0.000291561 -0.000148866 0.000281200 2 6 -0.000626652 -0.000441398 -0.000283672 3 6 0.000893011 -0.000313438 -0.000174170 4 6 0.000348769 0.002387036 -0.000224142 5 1 0.000661719 -0.000465386 -0.000242141 6 1 -0.000405038 -0.001134322 -0.000037833 7 6 -0.000307518 -0.000029237 -0.000152196 8 1 -0.000051431 -0.000088699 -0.000253735 9 1 0.000317231 -0.000125837 0.000093748 10 6 -0.000516833 0.000855674 0.000420405 11 1 0.000155554 -0.000001702 -0.000082866 12 1 -0.000124985 -0.000331424 0.000001667 13 1 -0.000014278 0.000040816 0.000099585 14 1 -0.000159866 -0.000189886 0.000173323 15 1 0.000041498 -0.000132417 -0.000019926 16 1 -0.000502743 0.000119088 0.000400754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002387036 RMS 0.000500360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203207 RMS 0.000313345 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10232 0.00162 0.00872 0.01033 0.01463 Eigenvalues --- 0.01552 0.01779 0.02680 0.02801 0.03032 Eigenvalues --- 0.03288 0.03381 0.03723 0.04401 0.04580 Eigenvalues --- 0.04618 0.04930 0.05239 0.05668 0.06795 Eigenvalues --- 0.07450 0.08098 0.08469 0.08937 0.10117 Eigenvalues --- 0.10846 0.15008 0.16409 0.31404 0.31795 Eigenvalues --- 0.32209 0.32474 0.34093 0.34533 0.36635 Eigenvalues --- 0.38338 0.38801 0.38882 0.43711 0.44312 Eigenvalues --- 0.60104 0.93187 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 0.61290 0.58284 0.17871 0.17574 0.15333 D42 D3 R7 D6 R1 1 -0.14336 -0.14012 -0.11651 -0.11435 -0.11009 RFO step: Lambda0=7.285423931D-10 Lambda=-1.11313752D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01251161 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00009380 RMS(Int)= 0.00002410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61337 -0.00120 0.00000 -0.00230 -0.00227 2.61110 R2 2.63866 0.00077 0.00000 0.00210 0.00212 2.64078 R3 2.08212 -0.00004 0.00000 0.00006 0.00006 2.08218 R4 3.98893 0.00030 0.00000 0.01535 0.01535 4.00428 R5 2.07676 0.00009 0.00000 -0.00003 -0.00003 2.07673 R6 2.08041 -0.00004 0.00000 -0.00015 -0.00015 2.08025 R7 2.61155 0.00001 0.00000 -0.00025 -0.00026 2.61129 R8 4.02105 -0.00053 0.00000 -0.01533 -0.01533 4.00572 R9 2.07636 0.00003 0.00000 0.00033 0.00033 2.07670 R10 2.07982 0.00003 0.00000 0.00029 0.00029 2.08012 R11 2.08198 0.00022 0.00000 0.00028 0.00028 2.08227 R12 2.07968 -0.00009 0.00000 -0.00037 -0.00037 2.07931 R13 2.07855 -0.00011 0.00000 -0.00059 -0.00059 2.07796 R14 2.61268 0.00039 0.00000 0.00070 0.00068 2.61336 R15 2.07886 0.00007 0.00000 0.00029 0.00029 2.07915 R16 2.07767 0.00001 0.00000 0.00034 0.00034 2.07801 A1 2.11423 0.00024 0.00000 0.00095 0.00095 2.11519 A2 2.09485 -0.00092 0.00000 -0.00720 -0.00720 2.08765 A3 2.06112 0.00069 0.00000 0.00574 0.00573 2.06685 A4 1.74101 -0.00040 0.00000 -0.00723 -0.00725 1.73376 A5 2.09328 0.00001 0.00000 0.00062 0.00063 2.09391 A6 2.11956 -0.00029 0.00000 -0.00346 -0.00345 2.11612 A7 1.76982 0.00027 0.00000 0.00421 0.00423 1.77406 A8 1.54798 0.00047 0.00000 0.00436 0.00433 1.55231 A9 2.00018 0.00016 0.00000 0.00248 0.00246 2.00264 A10 1.73855 -0.00035 0.00000 -0.00367 -0.00374 1.73481 A11 2.09439 0.00002 0.00000 -0.00079 -0.00077 2.09362 A12 2.11718 0.00002 0.00000 -0.00009 -0.00009 2.11709 A13 1.77224 0.00003 0.00000 0.00080 0.00083 1.77307 A14 1.54438 0.00027 0.00000 0.00614 0.00616 1.55054 A15 2.00287 0.00000 0.00000 -0.00023 -0.00024 2.00263 A16 2.11736 -0.00002 0.00000 -0.00215 -0.00218 2.11518 A17 2.07577 -0.00116 0.00000 -0.01119 -0.01117 2.06460 A18 2.07651 0.00119 0.00000 0.01343 0.01345 2.08995 A19 1.57059 0.00014 0.00000 0.00225 0.00229 1.57288 A20 1.59659 -0.00019 0.00000 -0.00892 -0.00888 1.58771 A21 1.91608 0.00007 0.00000 0.00290 0.00280 1.91888 A22 2.01492 -0.00017 0.00000 -0.00338 -0.00338 2.01154 A23 2.09313 -0.00009 0.00000 0.00066 0.00066 2.09378 A24 2.09108 0.00024 0.00000 0.00392 0.00394 2.09502 A25 1.92206 0.00002 0.00000 -0.00310 -0.00321 1.91885 A26 1.57235 0.00004 0.00000 0.00211 0.00214 1.57450 A27 1.57726 0.00004 0.00000 0.00732 0.00737 1.58464 A28 2.09472 -0.00006 0.00000 -0.00108 -0.00106 2.09366 A29 2.09886 -0.00012 0.00000 -0.00403 -0.00403 2.09483 A30 2.00971 0.00015 0.00000 0.00286 0.00284 2.01255 D1 -1.04178 -0.00011 0.00000 -0.00121 -0.00119 -1.04297 D2 -2.94939 -0.00017 0.00000 -0.00173 -0.00172 -2.95111 D3 0.60705 0.00013 0.00000 -0.00131 -0.00130 0.60575 D4 1.92411 -0.00004 0.00000 -0.00404 -0.00401 1.92009 D5 0.01650 -0.00010 0.00000 -0.00456 -0.00455 0.01195 D6 -2.71025 0.00021 0.00000 -0.00413 -0.00412 -2.71437 D7 -0.00824 0.00009 0.00000 0.00747 0.00748 -0.00076 D8 2.95538 0.00028 0.00000 0.00943 0.00942 2.96481 D9 -2.97743 0.00018 0.00000 0.01150 0.01153 -2.96590 D10 -0.01380 0.00037 0.00000 0.01346 0.01347 -0.00033 D11 3.05356 0.00003 0.00000 -0.01349 -0.01349 3.04008 D12 -1.21455 -0.00014 0.00000 -0.01691 -0.01691 -1.23147 D13 0.92403 0.00006 0.00000 -0.01582 -0.01582 0.90821 D14 -1.07501 -0.00001 0.00000 -0.01396 -0.01396 -1.08897 D15 0.94006 -0.00018 0.00000 -0.01738 -0.01739 0.92268 D16 3.07865 0.00002 0.00000 -0.01629 -0.01629 3.06235 D17 0.92946 0.00027 0.00000 -0.01022 -0.01021 0.91926 D18 2.94453 0.00010 0.00000 -0.01364 -0.01363 2.93090 D19 -1.20007 0.00029 0.00000 -0.01254 -0.01254 -1.21261 D20 1.03288 0.00025 0.00000 0.00936 0.00934 1.04222 D21 -1.93067 0.00029 0.00000 0.00985 0.00984 -1.92083 D22 2.94220 0.00006 0.00000 0.00757 0.00755 2.94975 D23 -0.02136 0.00010 0.00000 0.00806 0.00805 -0.01330 D24 -0.60962 0.00015 0.00000 0.00436 0.00436 -0.60525 D25 2.71002 0.00019 0.00000 0.00485 0.00487 2.71488 D26 -0.87614 -0.00009 0.00000 -0.02428 -0.02426 -0.90040 D27 -3.00954 -0.00004 0.00000 -0.02330 -0.02328 -3.03282 D28 1.26391 -0.00019 0.00000 -0.02621 -0.02620 1.23771 D29 -3.03189 0.00001 0.00000 -0.02239 -0.02238 -3.05427 D30 1.11790 0.00005 0.00000 -0.02141 -0.02140 1.09650 D31 -0.89184 -0.00009 0.00000 -0.02433 -0.02433 -0.91616 D32 1.24469 -0.00005 0.00000 -0.02352 -0.02351 1.22117 D33 -0.88871 0.00000 0.00000 -0.02254 -0.02254 -0.91125 D34 -2.89844 -0.00015 0.00000 -0.02545 -0.02546 -2.92391 D35 -0.02740 0.00013 0.00000 0.02279 0.02280 -0.00459 D36 1.75871 0.00017 0.00000 0.02282 0.02282 1.78153 D37 -1.82179 0.00012 0.00000 0.01770 0.01772 -1.80407 D38 -1.80650 -0.00005 0.00000 0.01772 0.01774 -1.78876 D39 -0.02040 -0.00002 0.00000 0.01775 0.01775 -0.00264 D40 2.68230 -0.00006 0.00000 0.01263 0.01265 2.69495 D41 1.78336 0.00006 0.00000 0.01552 0.01551 1.79887 D42 -2.71372 0.00009 0.00000 0.01555 0.01552 -2.69820 D43 -0.01103 0.00005 0.00000 0.01042 0.01042 -0.00060 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.037689 0.001800 NO RMS Displacement 0.012517 0.001200 NO Predicted change in Energy=-5.631647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822531 -0.194165 0.223464 2 6 0 2.175780 -0.466370 0.285186 3 6 0 1.215090 2.194171 0.288182 4 6 0 0.347904 1.120204 0.224497 5 1 0 0.112993 -1.007790 0.002962 6 1 0 -0.718190 1.290680 0.004182 7 6 0 2.807816 0.531735 -1.473896 8 1 0 3.857402 0.322874 -1.218053 9 1 0 2.318357 -0.226349 -2.102291 10 6 0 2.342014 1.833854 -1.470648 11 1 0 3.020788 2.659536 -1.209799 12 1 0 1.482103 2.112184 -2.096974 13 1 0 0.842329 3.211944 0.106917 14 1 0 2.539243 -1.487469 0.103632 15 1 0 2.148163 2.142060 0.869826 16 1 0 2.860154 0.169592 0.867420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381734 0.000000 3 C 2.421247 2.828677 0.000000 4 C 1.397440 2.421164 1.381836 0.000000 5 H 1.101840 2.151251 3.398312 2.152353 0.000000 6 H 2.150970 3.397242 2.152794 1.101888 2.444142 7 C 2.710963 2.118974 2.899205 3.046638 3.437051 8 H 3.399374 2.389662 3.571038 3.877275 4.157180 9 H 2.765443 2.403744 3.576378 3.333143 3.147440 10 C 3.048230 2.898554 2.119734 2.712801 3.900642 11 H 3.876879 3.566554 2.391874 3.401626 4.834806 12 H 3.337472 3.578382 2.401456 2.767609 4.002304 13 H 3.408160 3.916614 1.098940 2.152593 4.283561 14 H 2.152695 1.098959 3.916876 3.408305 2.475262 15 H 2.762794 2.673289 1.100750 2.168310 3.849016 16 H 2.167696 1.100823 2.672204 2.761959 3.111336 6 7 8 9 10 6 H 0.000000 7 C 3.897875 0.000000 8 H 4.833896 1.100322 0.000000 9 H 3.994900 1.099610 1.858005 0.000000 10 C 3.440205 1.382930 2.154824 2.154987 0.000000 11 H 4.162629 2.154679 2.481931 3.101336 1.100240 12 H 3.151352 2.154892 3.100996 2.483563 1.099636 13 H 2.477303 3.680439 4.380974 4.345241 2.576218 14 H 4.282391 2.576414 2.600334 2.550551 3.680822 15 H 3.112903 2.919130 3.254254 3.804183 2.368626 16 H 3.847930 2.369735 2.316720 3.044585 2.916299 11 12 13 14 15 11 H 0.000000 12 H 1.858555 0.000000 13 H 2.604723 2.544783 0.000000 14 H 4.376602 4.349450 4.996400 0.000000 15 H 2.313892 3.040794 1.852534 3.730078 0.000000 16 H 3.246608 3.802673 3.729060 1.852622 2.097038 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 1.256257 0.697305 -0.285801 2 6 0 0.385191 1.413346 0.512773 3 6 0 0.382131 -1.415329 0.511143 4 6 0 1.254478 -0.700133 -0.286965 5 1 0 1.845851 1.221631 -1.054899 6 1 0 1.843232 -1.222508 -1.058101 7 6 0 -1.454513 0.693518 -0.253641 8 1 0 -1.998583 1.246299 0.526827 9 1 0 -1.298442 1.241348 -1.194207 10 6 0 -1.458056 -0.689404 -0.250444 11 1 0 -2.002873 -1.235618 0.534000 12 1 0 -1.305351 -1.242199 -1.188686 13 1 0 0.268884 -2.498808 0.366511 14 1 0 0.275557 2.497586 0.370946 15 1 0 0.088236 -1.050292 1.507147 16 1 0 0.090565 1.046745 1.508067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767541 3.8572505 2.4534295 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 142.1933560164 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.000676 -0.000571 0.023047 Ang= 2.64 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) = 0.111655973631 A.U. after 12 cycles NFock= 11 Conv=0.45D-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 -0.000064682 -0.000013353 0.000032488 2 6 0.000205630 -0.000081946 0.000025554 3 6 -0.000117866 0.000112696 -0.000118614 4 6 -0.000024331 -0.000191295 0.000055109 5 1 -0.000049665 0.000037896 -0.000044977 6 1 0.000067382 0.000202137 -0.000024916 7 6 0.000156728 -0.000006892 0.000050311 8 1 -0.000029199 0.000000504 -0.000004006 9 1 -0.000060840 0.000006057 0.000041967 10 6 -0.000074676 -0.000075095 0.000062812 11 1 -0.000051244 0.000020297 -0.000030275 12 1 0.000029195 0.000001334 -0.000000844 13 1 0.000026166 0.000014417 0.000052663 14 1 0.000028422 0.000038702 -0.000002478 15 1 -0.000035728 -0.000085395 -0.000004783 16 1 -0.000005291 0.000019934 -0.000090010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205630 RMS 0.000074229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234836 RMS 0.000048574 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10260 0.00014 0.00977 0.01091 0.01337 Eigenvalues --- 0.01635 0.01794 0.02678 0.02785 0.03031 Eigenvalues --- 0.03290 0.03375 0.03706 0.04408 0.04593 Eigenvalues --- 0.04608 0.05014 0.05199 0.05660 0.06807 Eigenvalues --- 0.07447 0.08052 0.08454 0.09034 0.10394 Eigenvalues --- 0.10829 0.15026 0.16412 0.31404 0.31795 Eigenvalues --- 0.32210 0.32476 0.34096 0.34532 0.36636 Eigenvalues --- 0.38358 0.38802 0.38883 0.43714 0.44314 Eigenvalues --- 0.60103 0.93170 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 -0.61244 -0.58298 -0.18014 -0.17386 -0.15181 D42 D3 R7 D6 R1 1 0.14500 0.14032 0.11618 0.11539 0.10727 RFO step: Lambda0=4.738128408D-08 Lambda=-2.71552185D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04183445 RMS(Int)= 0.00093562 Iteration 2 RMS(Cart)= 0.00117606 RMS(Int)= 0.00031006 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61110 0.00021 0.00000 0.00369 0.00381 2.61491 R2 2.64078 0.00006 0.00000 -0.00055 -0.00036 2.64042 R3 2.08218 0.00001 0.00000 0.00014 0.00014 2.08232 R4 4.00428 -0.00009 0.00000 0.01321 0.01316 4.01744 R5 2.07673 -0.00003 0.00000 -0.00114 -0.00114 2.07559 R6 2.08025 -0.00004 0.00000 -0.00122 -0.00122 2.07903 R7 2.61129 -0.00007 0.00000 0.00044 0.00052 2.61181 R8 4.00572 -0.00003 0.00000 -0.01296 -0.01304 3.99268 R9 2.07670 0.00000 0.00000 -0.00072 -0.00072 2.07597 R10 2.08012 -0.00003 0.00000 0.00049 0.00049 2.08060 R11 2.08227 -0.00003 0.00000 -0.00076 -0.00076 2.08151 R12 2.07931 -0.00003 0.00000 -0.00182 -0.00182 2.07748 R13 2.07796 0.00000 0.00000 0.00016 0.00016 2.07812 R14 2.61336 0.00000 0.00000 -0.00083 -0.00102 2.61234 R15 2.07915 -0.00002 0.00000 0.00008 0.00008 2.07923 R16 2.07801 -0.00002 0.00000 0.00043 0.00043 2.07844 A1 2.11519 -0.00002 0.00000 0.00107 0.00092 2.11611 A2 2.08765 0.00007 0.00000 0.00324 0.00331 2.09096 A3 2.06685 -0.00005 0.00000 -0.00365 -0.00361 2.06324 A4 1.73376 -0.00004 0.00000 0.00772 0.00710 1.74086 A5 2.09391 0.00004 0.00000 0.00133 0.00141 2.09532 A6 2.11612 0.00000 0.00000 0.00108 0.00111 2.11722 A7 1.77406 -0.00001 0.00000 -0.00289 -0.00247 1.77159 A8 1.55231 -0.00003 0.00000 -0.01596 -0.01594 1.53638 A9 2.00264 -0.00001 0.00000 0.00165 0.00156 2.00420 A10 1.73481 -0.00002 0.00000 -0.01051 -0.01114 1.72368 A11 2.09362 0.00001 0.00000 0.00736 0.00750 2.10112 A12 2.11709 -0.00003 0.00000 -0.00889 -0.00889 2.10820 A13 1.77307 0.00004 0.00000 0.00668 0.00715 1.78022 A14 1.55054 0.00000 0.00000 0.00604 0.00600 1.55654 A15 2.00263 0.00001 0.00000 0.00054 0.00048 2.00310 A16 2.11518 0.00004 0.00000 -0.00063 -0.00081 2.11437 A17 2.06460 0.00020 0.00000 0.01603 0.01609 2.08068 A18 2.08995 -0.00023 0.00000 -0.01502 -0.01493 2.07502 A19 1.57288 -0.00001 0.00000 0.01709 0.01765 1.59053 A20 1.58771 -0.00002 0.00000 -0.02850 -0.02794 1.55977 A21 1.91888 0.00001 0.00000 0.00480 0.00329 1.92217 A22 2.01154 0.00001 0.00000 0.00490 0.00498 2.01651 A23 2.09378 0.00002 0.00000 0.00115 0.00116 2.09494 A24 2.09502 -0.00002 0.00000 -0.00300 -0.00298 2.09205 A25 1.91885 0.00004 0.00000 -0.00362 -0.00508 1.91376 A26 1.57450 -0.00001 0.00000 -0.01389 -0.01325 1.56124 A27 1.58464 -0.00002 0.00000 0.01993 0.02055 1.60518 A28 2.09366 -0.00001 0.00000 0.00706 0.00712 2.10078 A29 2.09483 0.00002 0.00000 -0.00253 -0.00245 2.09238 A30 2.01255 -0.00002 0.00000 -0.00592 -0.00591 2.00664 D1 -1.04297 0.00001 0.00000 0.00852 0.00896 -1.03401 D2 -2.95111 0.00003 0.00000 0.00636 0.00666 -2.94446 D3 0.60575 -0.00005 0.00000 -0.00543 -0.00534 0.60041 D4 1.92009 -0.00002 0.00000 0.01249 0.01272 1.93281 D5 0.01195 0.00000 0.00000 0.01033 0.01041 0.02236 D6 -2.71437 -0.00008 0.00000 -0.00146 -0.00159 -2.71596 D7 -0.00076 0.00000 0.00000 0.01498 0.01494 0.01418 D8 2.96481 -0.00004 0.00000 0.01597 0.01575 2.98056 D9 -2.96590 0.00001 0.00000 0.01038 0.01056 -2.95534 D10 -0.00033 -0.00003 0.00000 0.01137 0.01138 0.01105 D11 3.04008 -0.00001 0.00000 -0.06788 -0.06780 2.97227 D12 -1.23147 0.00000 0.00000 -0.06293 -0.06305 -1.29452 D13 0.90821 -0.00003 0.00000 -0.07759 -0.07762 0.83059 D14 -1.08897 0.00001 0.00000 -0.06467 -0.06458 -1.15355 D15 0.92268 0.00003 0.00000 -0.05973 -0.05983 0.86285 D16 3.06235 0.00000 0.00000 -0.07438 -0.07440 2.98795 D17 0.91926 0.00000 0.00000 -0.06670 -0.06656 0.85270 D18 2.93090 0.00001 0.00000 -0.06175 -0.06181 2.86909 D19 -1.21261 -0.00002 0.00000 -0.07640 -0.07637 -1.28898 D20 1.04222 -0.00002 0.00000 0.00958 0.00913 1.05134 D21 -1.92083 -0.00002 0.00000 0.00546 0.00523 -1.91560 D22 2.94975 0.00002 0.00000 0.01344 0.01313 2.96288 D23 -0.01330 0.00002 0.00000 0.00932 0.00924 -0.00406 D24 -0.60525 0.00000 0.00000 0.01083 0.01070 -0.59455 D25 2.71488 0.00000 0.00000 0.00671 0.00681 2.72170 D26 -0.90040 -0.00002 0.00000 -0.07839 -0.07830 -0.97869 D27 -3.03282 -0.00002 0.00000 -0.07924 -0.07928 -3.11209 D28 1.23771 0.00000 0.00000 -0.07330 -0.07320 1.16451 D29 -3.05427 -0.00004 0.00000 -0.08479 -0.08474 -3.13901 D30 1.09650 -0.00004 0.00000 -0.08565 -0.08572 1.01078 D31 -0.91616 -0.00002 0.00000 -0.07970 -0.07964 -0.99580 D32 1.22117 -0.00005 0.00000 -0.08714 -0.08712 1.13405 D33 -0.91125 -0.00005 0.00000 -0.08800 -0.08810 -0.99935 D34 -2.92391 -0.00003 0.00000 -0.08205 -0.08203 -3.00593 D35 -0.00459 0.00000 0.00000 0.09102 0.09101 0.08641 D36 1.78153 0.00001 0.00000 0.07464 0.07444 1.85597 D37 -1.80407 -0.00001 0.00000 0.06961 0.06979 -1.73428 D38 -1.78876 0.00000 0.00000 0.06577 0.06594 -1.72282 D39 -0.00264 0.00001 0.00000 0.04939 0.04938 0.04673 D40 2.69495 -0.00001 0.00000 0.04436 0.04472 2.73967 D41 1.79887 -0.00003 0.00000 0.05676 0.05659 1.85546 D42 -2.69820 -0.00002 0.00000 0.04039 0.04002 -2.65817 D43 -0.00060 -0.00004 0.00000 0.03536 0.03537 0.03477 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.140432 0.001800 NO RMS Displacement 0.041840 0.001200 NO Predicted change in Energy=-1.571055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810780 -0.190054 0.213053 2 6 0 2.161840 -0.481624 0.279322 3 6 0 1.234569 2.191964 0.293790 4 6 0 0.352597 1.129846 0.228468 5 1 0 0.088684 -0.989507 -0.018611 6 1 0 -0.710034 1.332509 0.021062 7 6 0 2.837047 0.545210 -1.455415 8 1 0 3.886123 0.386774 -1.167448 9 1 0 2.392671 -0.243164 -2.080172 10 6 0 2.313389 1.824231 -1.485249 11 1 0 2.952545 2.692225 -1.264597 12 1 0 1.433720 2.041835 -2.108572 13 1 0 0.879344 3.219641 0.137190 14 1 0 2.514602 -1.502655 0.080721 15 1 0 2.174177 2.110206 0.861830 16 1 0 2.852423 0.139253 0.869233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383751 0.000000 3 C 2.420769 2.829861 0.000000 4 C 1.397250 2.423382 1.382113 0.000000 5 H 1.101915 2.155153 3.395939 2.149966 0.000000 6 H 2.160540 3.406675 2.143484 1.101487 2.455867 7 C 2.725831 2.125936 2.887812 3.057737 3.460240 8 H 3.419977 2.412552 3.524864 3.871246 4.199347 9 H 2.786409 2.382720 3.592596 3.372963 3.180474 10 C 3.033053 2.907515 2.112833 2.695126 3.875237 11 H 3.883058 3.616934 2.372820 3.380828 4.827973 12 H 3.280140 3.549653 2.415273 2.731722 3.919960 13 H 3.411228 3.919740 1.098557 2.157090 4.285597 14 H 2.154865 1.098357 3.915877 3.409716 2.481586 15 H 2.751537 2.656511 1.101007 2.163425 3.838317 16 H 2.169636 1.100176 2.676231 2.764233 3.114581 6 7 8 9 10 6 H 0.000000 7 C 3.921940 0.000000 8 H 4.840623 1.099357 0.000000 9 H 4.065059 1.099693 1.860184 0.000000 10 C 3.413481 1.382390 2.154245 2.152752 0.000000 11 H 4.112935 2.158571 2.489198 3.097601 1.100283 12 H 3.103895 2.153097 3.104709 2.478228 1.099864 13 H 2.469995 3.677170 4.332197 4.381537 2.576036 14 H 4.294181 2.580200 2.647439 2.504124 3.682515 15 H 3.103284 2.873715 3.165272 3.773787 2.368532 16 H 3.851539 2.359879 2.297362 3.009419 2.945046 11 12 13 14 15 11 H 0.000000 12 H 1.855298 0.000000 13 H 2.557603 2.595767 0.000000 14 H 4.427041 4.304034 4.997733 0.000000 15 H 2.338011 3.062064 1.852712 3.711979 0.000000 16 H 3.328802 3.807868 3.730646 1.852494 2.084402 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 1.255857 0.692783 -0.297828 2 6 0 0.390838 1.424474 0.496612 3 6 0 0.375172 -1.405162 0.528699 4 6 0 1.253664 -0.704292 -0.275832 5 1 0 1.843806 1.200585 -1.079282 6 1 0 1.842566 -1.254714 -1.026501 7 6 0 -1.468912 0.686550 -0.222001 8 1 0 -2.008459 1.190780 0.592387 9 1 0 -1.335159 1.277875 -1.139480 10 6 0 -1.441435 -0.694228 -0.282827 11 1 0 -1.993935 -1.294601 0.455357 12 1 0 -1.253239 -1.196840 -1.242860 13 1 0 0.265489 -2.492439 0.416325 14 1 0 0.275426 2.504610 0.334214 15 1 0 0.072757 -1.010096 1.510883 16 1 0 0.099640 1.074092 1.498023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753989 3.8609987 2.4554507 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 142.2169782784 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001374 0.000482 -0.000977 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) = 0.111818646491 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 0.001625520 -0.000503578 0.000207604 2 6 -0.002474924 0.001144349 -0.000552088 3 6 0.001080628 -0.000801787 0.000684437 4 6 -0.000034297 0.001507701 0.000191714 5 1 0.000388579 -0.000180761 0.000010922 6 1 -0.000476070 -0.001550782 -0.000239100 7 6 -0.001229940 -0.000332724 -0.000605919 8 1 0.000193906 -0.000233565 0.000023099 9 1 0.000342289 -0.000115501 -0.000239716 10 6 0.000271591 0.001166361 -0.000174446 11 1 0.000494817 -0.000283871 0.000218793 12 1 -0.000032819 -0.000028884 -0.000037331 13 1 -0.000299644 -0.000185963 -0.000287312 14 1 -0.000073517 -0.000246501 0.000189344 15 1 0.000267508 0.000679675 0.000033795 16 1 -0.000043627 -0.000034169 0.000576205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002474924 RMS 0.000698695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617400 RMS 0.000435180 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 13 14 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 --- -0.10252 0.00144 0.01010 0.01125 0.01380 Eigenvalues --- 0.01644 0.01858 0.02685 0.02789 0.03039 Eigenvalues --- 0.03293 0.03379 0.03692 0.04413 0.04585 Eigenvalues --- 0.04599 0.05005 0.05285 0.05653 0.06803 Eigenvalues --- 0.07450 0.08072 0.08511 0.09131 0.10514 Eigenvalues --- 0.11029 0.15013 0.16421 0.31405 0.31796 Eigenvalues --- 0.32207 0.32480 0.34101 0.34532 0.36664 Eigenvalues --- 0.38502 0.38804 0.38898 0.43724 0.44366 Eigenvalues --- 0.60105 0.93210 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 0.61054 0.58601 0.17781 0.17334 0.15231 D42 D3 D6 R7 R1 1 -0.14653 -0.14222 -0.11696 -0.11283 -0.11120 RFO step: Lambda0=2.107393994D-06 Lambda=-2.98851359D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03370105 RMS(Int)= 0.00060617 Iteration 2 RMS(Cart)= 0.00076302 RMS(Int)= 0.00020101 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 -0.00262 0.00000 -0.00396 -0.00390 2.61101 R2 2.64042 -0.00026 0.00000 0.00033 0.00046 2.64088 R3 2.08232 -0.00013 0.00000 -0.00009 -0.00009 2.08223 R4 4.01744 0.00037 0.00000 -0.01090 -0.01093 4.00650 R5 2.07559 0.00017 0.00000 0.00105 0.00105 2.07664 R6 2.07903 0.00026 0.00000 0.00108 0.00108 2.08011 R7 2.61181 0.00059 0.00000 -0.00042 -0.00035 2.61146 R8 3.99268 0.00023 0.00000 0.01028 0.01023 4.00290 R9 2.07597 -0.00004 0.00000 0.00060 0.00060 2.07658 R10 2.08060 0.00020 0.00000 -0.00041 -0.00041 2.08020 R11 2.08151 0.00022 0.00000 0.00063 0.00063 2.08214 R12 2.07748 0.00022 0.00000 0.00161 0.00161 2.07909 R13 2.07812 0.00008 0.00000 -0.00013 -0.00013 2.07799 R14 2.61234 0.00026 0.00000 0.00109 0.00097 2.61331 R15 2.07923 0.00011 0.00000 -0.00009 -0.00009 2.07914 R16 2.07844 0.00004 0.00000 -0.00039 -0.00039 2.07805 A1 2.11611 0.00027 0.00000 -0.00055 -0.00066 2.11545 A2 2.09096 -0.00055 0.00000 -0.00294 -0.00289 2.08807 A3 2.06324 0.00029 0.00000 0.00282 0.00285 2.06608 A4 1.74086 0.00036 0.00000 -0.00509 -0.00549 1.73538 A5 2.09532 -0.00029 0.00000 -0.00142 -0.00137 2.09395 A6 2.11722 0.00005 0.00000 -0.00053 -0.00053 2.11670 A7 1.77159 -0.00004 0.00000 0.00182 0.00209 1.77368 A8 1.53638 0.00023 0.00000 0.01336 0.01337 1.54975 A9 2.00420 0.00004 0.00000 -0.00165 -0.00171 2.00249 A10 1.72368 0.00007 0.00000 0.00954 0.00913 1.73280 A11 2.10112 -0.00007 0.00000 -0.00654 -0.00646 2.09466 A12 2.10820 0.00019 0.00000 0.00772 0.00773 2.11593 A13 1.78022 -0.00028 0.00000 -0.00635 -0.00604 1.77417 A14 1.55654 0.00015 0.00000 -0.00448 -0.00451 1.55202 A15 2.00310 -0.00010 0.00000 -0.00054 -0.00058 2.00252 A16 2.11437 -0.00038 0.00000 0.00037 0.00027 2.11464 A17 2.08068 -0.00146 0.00000 -0.01458 -0.01455 2.06613 A18 2.07502 0.00184 0.00000 0.01373 0.01378 2.08880 A19 1.59053 0.00004 0.00000 -0.01534 -0.01498 1.57555 A20 1.55977 0.00015 0.00000 0.02282 0.02317 1.58294 A21 1.92217 -0.00018 0.00000 -0.00141 -0.00238 1.91979 A22 2.01651 -0.00018 0.00000 -0.00445 -0.00439 2.01213 A23 2.09494 -0.00009 0.00000 -0.00126 -0.00124 2.09370 A24 2.09205 0.00026 0.00000 0.00300 0.00299 2.09504 A25 1.91376 -0.00036 0.00000 0.00501 0.00406 1.91782 A26 1.56124 0.00016 0.00000 0.01066 0.01107 1.57232 A27 1.60518 0.00025 0.00000 -0.01676 -0.01636 1.58882 A28 2.10078 0.00001 0.00000 -0.00617 -0.00614 2.09463 A29 2.09238 -0.00021 0.00000 0.00157 0.00164 2.09402 A30 2.00664 0.00020 0.00000 0.00532 0.00532 2.01197 D1 -1.03401 -0.00018 0.00000 -0.00750 -0.00721 -1.04122 D2 -2.94446 -0.00026 0.00000 -0.00573 -0.00555 -2.95000 D3 0.60041 0.00033 0.00000 0.00511 0.00517 0.60558 D4 1.93281 -0.00011 0.00000 -0.01177 -0.01162 1.92119 D5 0.02236 -0.00020 0.00000 -0.01000 -0.00995 0.01241 D6 -2.71596 0.00040 0.00000 0.00084 0.00076 -2.71519 D7 0.01418 -0.00005 0.00000 -0.01229 -0.01231 0.00186 D8 2.98056 0.00014 0.00000 -0.01408 -0.01421 2.96635 D9 -2.95534 -0.00003 0.00000 -0.00753 -0.00741 -2.96275 D10 0.01105 0.00015 0.00000 -0.00932 -0.00931 0.00174 D11 2.97227 0.00024 0.00000 0.05406 0.05411 3.02638 D12 -1.29452 0.00007 0.00000 0.05004 0.04994 -1.24457 D13 0.83059 0.00037 0.00000 0.06268 0.06266 0.89325 D14 -1.15355 0.00004 0.00000 0.05132 0.05139 -1.10216 D15 0.86285 -0.00013 0.00000 0.04730 0.04722 0.91007 D16 2.98795 0.00017 0.00000 0.05994 0.05993 3.04788 D17 0.85270 0.00013 0.00000 0.05252 0.05261 0.90531 D18 2.86909 -0.00005 0.00000 0.04850 0.04845 2.91754 D19 -1.28898 0.00025 0.00000 0.06114 0.06116 -1.22782 D20 1.05134 0.00025 0.00000 -0.00658 -0.00688 1.04446 D21 -1.91560 0.00039 0.00000 -0.00202 -0.00216 -1.91776 D22 2.96288 -0.00007 0.00000 -0.01029 -0.01050 2.95238 D23 -0.00406 0.00007 0.00000 -0.00573 -0.00578 -0.00984 D24 -0.59455 -0.00002 0.00000 -0.00864 -0.00873 -0.60328 D25 2.72170 0.00012 0.00000 -0.00408 -0.00401 2.71769 D26 -0.97869 0.00024 0.00000 0.06274 0.06278 -0.91591 D27 -3.11209 0.00024 0.00000 0.06391 0.06388 -3.04822 D28 1.16451 0.00003 0.00000 0.05833 0.05838 1.22289 D29 -3.13901 0.00038 0.00000 0.06842 0.06845 -3.07055 D30 1.01078 0.00038 0.00000 0.06960 0.06955 1.08032 D31 -0.99580 0.00017 0.00000 0.06401 0.06405 -0.93175 D32 1.13405 0.00047 0.00000 0.07053 0.07054 1.20459 D33 -0.99935 0.00047 0.00000 0.07171 0.07164 -0.92772 D34 -3.00593 0.00026 0.00000 0.06612 0.06614 -2.93979 D35 0.08641 -0.00005 0.00000 -0.07324 -0.07324 0.01317 D36 1.85597 -0.00007 0.00000 -0.05948 -0.05962 1.79635 D37 -1.73428 -0.00001 0.00000 -0.05631 -0.05619 -1.79047 D38 -1.72282 0.00007 0.00000 -0.05221 -0.05209 -1.77492 D39 0.04673 0.00004 0.00000 -0.03845 -0.03847 0.00826 D40 2.73967 0.00011 0.00000 -0.03528 -0.03505 2.70462 D41 1.85546 0.00014 0.00000 -0.04411 -0.04422 1.81124 D42 -2.65817 0.00012 0.00000 -0.03036 -0.03059 -2.68876 D43 0.03477 0.00018 0.00000 -0.02718 -0.02717 0.00760 Item Value Threshold Converged? Maximum Force 0.002617 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.112482 0.001800 NO RMS Displacement 0.033680 0.001200 NO Predicted change in Energy=-1.619427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820377 -0.193164 0.221913 2 6 0 2.172810 -0.469064 0.284108 3 6 0 1.219284 2.193789 0.289617 4 6 0 0.348835 1.122365 0.225700 5 1 0 0.108577 -1.003991 -0.001731 6 1 0 -0.716688 1.297423 0.006553 7 6 0 2.813058 0.534266 -1.470442 8 1 0 3.862691 0.335212 -1.207566 9 1 0 2.333148 -0.230000 -2.098736 10 6 0 2.336123 1.832319 -1.473612 11 1 0 3.008023 2.666127 -1.220971 12 1 0 1.471990 2.098671 -2.099373 13 1 0 0.849762 3.213515 0.113148 14 1 0 2.533864 -1.490397 0.099381 15 1 0 2.153796 2.136248 0.868514 16 1 0 2.858829 0.163371 0.868105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381689 0.000000 3 C 2.421002 2.828431 0.000000 4 C 1.397492 2.421351 1.381925 0.000000 5 H 1.101869 2.151489 3.397697 2.151938 0.000000 6 H 2.151929 3.398045 2.152112 1.101821 2.444921 7 C 2.713669 2.120150 2.896884 3.048796 3.440576 8 H 3.402685 2.393251 3.561385 3.875699 4.164237 9 H 2.770424 2.400168 3.580458 3.342064 3.153602 10 C 3.045467 2.900451 2.118246 2.709430 3.895259 11 H 3.878563 3.576627 2.388424 3.398138 4.833538 12 H 3.326480 3.572869 2.404200 2.760546 3.985662 13 H 3.408541 3.916768 1.098877 2.153254 4.283679 14 H 2.152642 1.098912 3.916317 3.408348 2.475647 15 H 2.760844 2.670120 1.100793 2.167730 3.847252 16 H 2.167941 1.100749 2.673079 2.762685 3.111790 6 7 8 9 10 6 H 0.000000 7 C 3.901671 0.000000 8 H 4.834320 1.100207 0.000000 9 H 4.008337 1.099623 1.858265 0.000000 10 C 3.434626 1.382902 2.154650 2.154982 0.000000 11 H 4.153750 2.155244 2.482700 3.100561 1.100233 12 H 3.141215 2.154386 3.101702 2.482801 1.099657 13 H 2.477203 3.679764 4.371116 4.353236 2.575807 14 H 4.283299 2.577122 2.608973 2.541772 3.681556 15 H 3.112280 2.910616 3.236380 3.799457 2.368791 16 H 3.848724 2.368219 2.312072 3.038623 2.922712 11 12 13 14 15 11 H 0.000000 12 H 1.858223 0.000000 13 H 2.595689 2.554466 0.000000 14 H 4.386895 4.340911 4.996317 0.000000 15 H 2.318711 3.045426 1.852454 3.726738 0.000000 16 H 3.263477 3.804554 3.729570 1.852428 2.095069 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 1.257150 0.694662 -0.288003 2 6 0 0.388520 1.414672 0.509575 3 6 0 0.378761 -1.413738 0.514702 4 6 0 1.253348 -0.702821 -0.284930 5 1 0 1.846171 1.215066 -1.060239 6 1 0 1.840821 -1.229840 -1.053784 7 6 0 -1.456216 0.694323 -0.247449 8 1 0 -1.998028 1.238369 0.540529 9 1 0 -1.304814 1.251069 -1.183548 10 6 0 -1.455897 -0.688547 -0.256720 11 1 0 -2.003636 -1.244231 0.518980 12 1 0 -1.297008 -1.231668 -1.199599 13 1 0 0.264755 -2.497865 0.376135 14 1 0 0.279644 2.498414 0.363783 15 1 0 0.083754 -1.042827 1.508252 16 1 0 0.094350 1.052215 1.506439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768615 3.8580250 2.4539852 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 142.1993517372 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001139 -0.000458 0.001503 Ang= -0.22 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) = 0.111657470322 A.U. after 14 cycles NFock= 13 Conv=0.16D-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 -0.000140234 0.000025133 -0.000045318 2 6 0.000192980 -0.000049106 0.000017530 3 6 -0.000065632 -0.000003859 -0.000002718 4 6 0.000052477 -0.000031838 0.000015396 5 1 -0.000002442 -0.000004894 0.000006199 6 1 0.000012005 0.000049606 0.000002570 7 6 -0.000012117 -0.000037948 -0.000022579 8 1 0.000003225 -0.000032671 -0.000038985 9 1 -0.000037217 0.000011375 0.000023006 10 6 0.000002257 0.000012040 0.000015055 11 1 0.000009061 -0.000015423 0.000034933 12 1 0.000021457 0.000040621 -0.000013237 13 1 -0.000024726 -0.000007643 -0.000019130 14 1 0.000028258 0.000003939 0.000013028 15 1 -0.000004504 0.000011028 0.000006470 16 1 -0.000034847 0.000029638 0.000007779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192980 RMS 0.000042969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151915 RMS 0.000023237 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 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 --- -0.10273 0.00135 0.01001 0.01119 0.01355 Eigenvalues --- 0.01655 0.01871 0.02684 0.02781 0.03040 Eigenvalues --- 0.03295 0.03376 0.03692 0.04418 0.04590 Eigenvalues --- 0.04602 0.05025 0.05243 0.05654 0.06816 Eigenvalues --- 0.07460 0.08078 0.08504 0.09164 0.10528 Eigenvalues --- 0.11038 0.15035 0.16424 0.31405 0.31796 Eigenvalues --- 0.32212 0.32483 0.34101 0.34532 0.36665 Eigenvalues --- 0.38515 0.38804 0.38899 0.43725 0.44371 Eigenvalues --- 0.60143 0.93264 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 0.61133 0.58473 0.17835 0.17311 0.15150 D42 D3 D6 R7 R1 1 -0.14791 -0.14234 -0.11774 -0.11544 -0.10592 RFO step: Lambda0=2.085406701D-09 Lambda=-7.92531138D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00812687 RMS(Int)= 0.00003549 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00001132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61101 0.00015 0.00000 0.00117 0.00117 2.61219 R2 2.64088 0.00001 0.00000 -0.00017 -0.00016 2.64072 R3 2.08223 0.00000 0.00000 -0.00011 -0.00011 2.08212 R4 4.00650 -0.00001 0.00000 -0.00362 -0.00363 4.00288 R5 2.07664 0.00000 0.00000 -0.00010 -0.00010 2.07654 R6 2.08011 0.00000 0.00000 0.00004 0.00004 2.08016 R7 2.61146 -0.00005 0.00000 -0.00020 -0.00020 2.61126 R8 4.00290 0.00000 0.00000 0.00386 0.00386 4.00677 R9 2.07658 0.00000 0.00000 -0.00004 -0.00004 2.07654 R10 2.08020 0.00000 0.00000 -0.00008 -0.00008 2.08012 R11 2.08214 0.00000 0.00000 0.00005 0.00005 2.08219 R12 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07908 R13 2.07799 0.00000 0.00000 0.00007 0.00007 2.07805 R14 2.61331 0.00004 0.00000 0.00009 0.00008 2.61339 R15 2.07914 0.00000 0.00000 -0.00009 -0.00009 2.07905 R16 2.07805 0.00000 0.00000 -0.00011 -0.00011 2.07794 A1 2.11545 -0.00001 0.00000 -0.00059 -0.00059 2.11486 A2 2.08807 0.00000 0.00000 -0.00002 -0.00002 2.08805 A3 2.06608 0.00001 0.00000 0.00071 0.00072 2.06680 A4 1.73538 -0.00004 0.00000 -0.00249 -0.00251 1.73287 A5 2.09395 0.00001 0.00000 0.00072 0.00072 2.09468 A6 2.11670 -0.00001 0.00000 -0.00127 -0.00127 2.11543 A7 1.77368 0.00001 0.00000 0.00038 0.00040 1.77408 A8 1.54975 0.00002 0.00000 0.00238 0.00238 1.55213 A9 2.00249 0.00000 0.00000 0.00048 0.00048 2.00296 A10 1.73280 -0.00001 0.00000 0.00010 0.00008 1.73288 A11 2.09466 0.00000 0.00000 0.00016 0.00017 2.09483 A12 2.11593 0.00000 0.00000 -0.00023 -0.00024 2.11569 A13 1.77417 0.00000 0.00000 -0.00009 -0.00007 1.77410 A14 1.55202 0.00001 0.00000 -0.00116 -0.00116 1.55087 A15 2.00252 0.00001 0.00000 0.00051 0.00051 2.00303 A16 2.11464 0.00003 0.00000 0.00072 0.00072 2.11536 A17 2.06613 0.00004 0.00000 0.00139 0.00139 2.06752 A18 2.08880 -0.00006 0.00000 -0.00202 -0.00202 2.08678 A19 1.57555 -0.00001 0.00000 -0.00145 -0.00143 1.57412 A20 1.58294 0.00001 0.00000 0.00372 0.00375 1.58669 A21 1.91979 0.00000 0.00000 -0.00135 -0.00140 1.91838 A22 2.01213 0.00000 0.00000 -0.00026 -0.00026 2.01187 A23 2.09370 0.00001 0.00000 0.00090 0.00090 2.09460 A24 2.09504 0.00000 0.00000 -0.00101 -0.00100 2.09403 A25 1.91782 0.00002 0.00000 0.00163 0.00158 1.91940 A26 1.57232 0.00000 0.00000 0.00145 0.00147 1.57379 A27 1.58882 -0.00002 0.00000 -0.00450 -0.00448 1.58434 A28 2.09463 -0.00001 0.00000 -0.00031 -0.00031 2.09432 A29 2.09402 0.00001 0.00000 0.00104 0.00104 2.09506 A30 2.01197 0.00000 0.00000 -0.00020 -0.00020 2.01177 D1 -1.04122 -0.00001 0.00000 -0.00326 -0.00325 -1.04447 D2 -2.95000 0.00000 0.00000 -0.00233 -0.00232 -2.95233 D3 0.60558 -0.00001 0.00000 -0.00225 -0.00225 0.60333 D4 1.92119 -0.00001 0.00000 -0.00248 -0.00248 1.91872 D5 0.01241 0.00000 0.00000 -0.00156 -0.00155 0.01086 D6 -2.71519 -0.00001 0.00000 -0.00147 -0.00147 -2.71667 D7 0.00186 0.00000 0.00000 -0.00278 -0.00278 -0.00092 D8 2.96635 -0.00001 0.00000 -0.00240 -0.00241 2.96394 D9 -2.96275 -0.00001 0.00000 -0.00348 -0.00347 -2.96622 D10 0.00174 -0.00001 0.00000 -0.00310 -0.00310 -0.00136 D11 3.02638 0.00002 0.00000 0.01550 0.01550 3.04188 D12 -1.24457 0.00001 0.00000 0.01526 0.01526 -1.22931 D13 0.89325 0.00001 0.00000 0.01547 0.01546 0.90871 D14 -1.10216 0.00002 0.00000 0.01551 0.01552 -1.08665 D15 0.91007 0.00002 0.00000 0.01528 0.01528 0.92534 D16 3.04788 0.00002 0.00000 0.01548 0.01548 3.06336 D17 0.90531 0.00003 0.00000 0.01655 0.01655 0.92187 D18 2.91754 0.00002 0.00000 0.01631 0.01631 2.93386 D19 -1.22782 0.00002 0.00000 0.01652 0.01652 -1.21131 D20 1.04446 0.00000 0.00000 -0.00147 -0.00149 1.04297 D21 -1.91776 -0.00001 0.00000 -0.00220 -0.00220 -1.91996 D22 2.95238 0.00000 0.00000 -0.00146 -0.00146 2.95092 D23 -0.00984 -0.00001 0.00000 -0.00218 -0.00218 -0.01202 D24 -0.60328 0.00000 0.00000 -0.00011 -0.00011 -0.60339 D25 2.71769 -0.00001 0.00000 -0.00083 -0.00083 2.71686 D26 -0.91591 0.00001 0.00000 0.01419 0.01420 -0.90171 D27 -3.04822 0.00001 0.00000 0.01354 0.01354 -3.03468 D28 1.22289 0.00002 0.00000 0.01375 0.01376 1.23665 D29 -3.07055 0.00001 0.00000 0.01401 0.01401 -3.05654 D30 1.08032 0.00002 0.00000 0.01336 0.01336 1.09368 D31 -0.93175 0.00002 0.00000 0.01357 0.01357 -0.91818 D32 1.20459 0.00000 0.00000 0.01375 0.01375 1.21835 D33 -0.92772 0.00001 0.00000 0.01310 0.01310 -0.91462 D34 -2.93979 0.00001 0.00000 0.01331 0.01331 -2.92648 D35 0.01317 -0.00003 0.00000 -0.01726 -0.01726 -0.00409 D36 1.79635 -0.00002 0.00000 -0.01450 -0.01451 1.78185 D37 -1.79047 -0.00003 0.00000 -0.01321 -0.01320 -1.80368 D38 -1.77492 -0.00002 0.00000 -0.01497 -0.01497 -1.78988 D39 0.00826 -0.00001 0.00000 -0.01222 -0.01221 -0.00395 D40 2.70462 -0.00001 0.00000 -0.01093 -0.01091 2.69371 D41 1.81124 -0.00003 0.00000 -0.01398 -0.01399 1.79725 D42 -2.68876 -0.00001 0.00000 -0.01122 -0.01124 -2.70000 D43 0.00760 -0.00002 0.00000 -0.00994 -0.00994 -0.00234 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.030942 0.001800 NO RMS Displacement 0.008128 0.001200 NO Predicted change in Energy=-3.985527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822784 -0.194185 0.222288 2 6 0 2.176632 -0.466000 0.285475 3 6 0 1.214892 2.194246 0.289176 4 6 0 0.348070 1.120117 0.223603 5 1 0 0.113510 -1.007672 0.000582 6 1 0 -0.717115 1.293891 0.001679 7 6 0 2.807888 0.531010 -1.473614 8 1 0 3.857797 0.322130 -1.219637 9 1 0 2.316774 -0.227214 -2.100634 10 6 0 2.341270 1.832853 -1.470454 11 1 0 3.019094 2.659462 -1.210299 12 1 0 1.480852 2.110690 -2.096233 13 1 0 0.843143 3.212565 0.109409 14 1 0 2.541379 -1.486722 0.104984 15 1 0 2.147715 2.139930 0.871021 16 1 0 2.859791 0.171588 0.867261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382310 0.000000 3 C 2.421327 2.828757 0.000000 4 C 1.397407 2.421411 1.381822 0.000000 5 H 1.101810 2.151987 3.398324 2.152265 0.000000 6 H 2.152749 3.398754 2.150800 1.101847 2.446862 7 C 2.709728 2.118232 2.900245 3.046029 3.435181 8 H 3.399563 2.390151 3.572993 3.877873 4.156560 9 H 2.762076 2.402119 3.576143 3.330641 3.143024 10 C 3.046318 2.897432 2.120290 2.711211 3.898133 11 H 3.875485 3.565893 2.391652 3.400004 4.832859 12 H 3.334823 3.577146 2.401643 2.765152 3.998805 13 H 3.408680 3.916763 1.098857 2.153247 4.284228 14 H 2.153597 1.098859 3.917017 3.408854 2.476881 15 H 2.761229 2.671061 1.100751 2.167461 3.847474 16 H 2.167758 1.100771 2.670397 2.760931 3.111888 6 7 8 9 10 6 H 0.000000 7 C 3.896681 0.000000 8 H 4.833813 1.100202 0.000000 9 H 3.992238 1.099659 1.858140 0.000000 10 C 3.436768 1.382945 2.155236 2.154437 0.000000 11 H 4.158477 2.155053 2.483270 3.101426 1.100186 12 H 3.146340 2.155010 3.101166 2.482857 1.099596 13 H 2.475342 3.681972 4.382820 4.346027 2.577588 14 H 4.284888 2.575702 2.599908 2.549816 3.679894 15 H 3.111074 2.919206 3.255706 3.802983 2.369444 16 H 3.847473 2.368876 2.318150 3.043404 2.914373 11 12 13 14 15 11 H 0.000000 12 H 1.858014 0.000000 13 H 2.604288 2.546695 0.000000 14 H 4.375960 4.348729 4.996731 0.000000 15 H 2.315407 3.041407 1.852703 3.727518 0.000000 16 H 3.245174 3.800511 3.726761 1.852685 2.093188 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 1.249840 0.707033 -0.286632 2 6 0 0.373660 1.416101 0.513563 3 6 0 0.393981 -1.412582 0.511840 4 6 0 1.259235 -0.690341 -0.287619 5 1 0 1.834274 1.235888 -1.056525 6 1 0 1.849466 -1.210926 -1.058777 7 6 0 -1.459575 0.682683 -0.253413 8 1 0 -2.009307 1.231334 0.525832 9 1 0 -1.305740 1.231279 -1.193958 10 6 0 -1.451708 -0.700237 -0.250804 11 1 0 -1.992173 -1.251868 0.532784 12 1 0 -1.293914 -1.251545 -1.189033 13 1 0 0.289264 -2.497087 0.369116 14 1 0 0.255195 2.499526 0.373393 15 1 0 0.098190 -1.047837 1.507392 16 1 0 0.082160 1.045290 1.508161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752007 3.8596400 2.4547889 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 142.2023937099 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000259 -0.000085 -0.004444 Ang= -0.51 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) = 0.111655707073 A.U. after 12 cycles NFock= 11 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 0.000333216 -0.000118059 0.000091225 2 6 -0.000430717 0.000180336 -0.000059969 3 6 0.000180827 -0.000092201 -0.000051765 4 6 -0.000073655 0.000097951 0.000004695 5 1 -0.000004553 0.000021061 -0.000021232 6 1 -0.000037309 -0.000151223 -0.000001162 7 6 -0.000057460 0.000000782 -0.000002788 8 1 0.000003751 0.000022505 0.000039255 9 1 0.000029930 -0.000011723 -0.000035535 10 6 0.000018535 0.000077399 0.000072327 11 1 0.000031477 0.000000817 -0.000021654 12 1 -0.000016091 -0.000039613 -0.000015526 13 1 -0.000002051 -0.000014494 0.000009401 14 1 -0.000030011 0.000004898 -0.000001580 15 1 0.000016224 0.000061242 -0.000006325 16 1 0.000037887 -0.000039678 0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430717 RMS 0.000098961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391031 RMS 0.000056005 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 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 --- -0.10271 0.00170 0.00862 0.01028 0.01359 Eigenvalues --- 0.01695 0.01920 0.02708 0.02775 0.03040 Eigenvalues --- 0.03313 0.03382 0.03761 0.04430 0.04595 Eigenvalues --- 0.04635 0.05083 0.05231 0.05671 0.06856 Eigenvalues --- 0.07498 0.08098 0.08546 0.09633 0.10627 Eigenvalues --- 0.11242 0.15094 0.16429 0.31406 0.31797 Eigenvalues --- 0.32218 0.32514 0.34114 0.34532 0.36702 Eigenvalues --- 0.38765 0.38809 0.39080 0.43739 0.44586 Eigenvalues --- 0.60225 0.93358 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 -0.61000 -0.58508 -0.18069 -0.17114 -0.15070 D42 D3 D6 R7 R1 1 0.14704 0.14058 0.11791 0.11582 0.10722 RFO step: Lambda0=1.109405671D-09 Lambda=-2.15356843D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207265 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61219 -0.00039 0.00000 -0.00097 -0.00097 2.61122 R2 2.64072 -0.00006 0.00000 0.00013 0.00013 2.64085 R3 2.08212 -0.00001 0.00000 0.00005 0.00005 2.08217 R4 4.00288 0.00001 0.00000 0.00188 0.00188 4.00476 R5 2.07654 -0.00001 0.00000 0.00005 0.00005 2.07659 R6 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08014 R7 2.61126 0.00009 0.00000 0.00008 0.00008 2.61134 R8 4.00677 -0.00005 0.00000 -0.00180 -0.00180 4.00497 R9 2.07654 -0.00001 0.00000 0.00005 0.00005 2.07659 R10 2.08012 0.00001 0.00000 0.00003 0.00003 2.08015 R11 2.08219 0.00001 0.00000 -0.00001 -0.00001 2.08218 R12 2.07908 0.00001 0.00000 0.00001 0.00001 2.07909 R13 2.07805 0.00001 0.00000 -0.00003 -0.00003 2.07802 R14 2.61339 -0.00003 0.00000 -0.00001 -0.00001 2.61337 R15 2.07905 0.00001 0.00000 0.00005 0.00005 2.07910 R16 2.07794 0.00001 0.00000 0.00009 0.00009 2.07803 A1 2.11486 0.00001 0.00000 0.00012 0.00012 2.11498 A2 2.08805 0.00002 0.00000 0.00023 0.00024 2.08829 A3 2.06680 -0.00003 0.00000 -0.00046 -0.00046 2.06634 A4 1.73287 0.00011 0.00000 0.00097 0.00097 1.73383 A5 2.09468 -0.00005 0.00000 -0.00020 -0.00020 2.09448 A6 2.11543 0.00003 0.00000 0.00079 0.00079 2.11622 A7 1.77408 -0.00003 0.00000 -0.00026 -0.00026 1.77382 A8 1.55213 -0.00004 0.00000 -0.00116 -0.00116 1.55097 A9 2.00296 0.00000 0.00000 -0.00043 -0.00043 2.00253 A10 1.73288 0.00006 0.00000 0.00093 0.00093 1.73381 A11 2.09483 -0.00001 0.00000 -0.00037 -0.00037 2.09446 A12 2.11569 0.00002 0.00000 0.00050 0.00050 2.11620 A13 1.77410 -0.00003 0.00000 -0.00014 -0.00014 1.77396 A14 1.55087 -0.00002 0.00000 -0.00003 -0.00003 1.55084 A15 2.00303 -0.00002 0.00000 -0.00044 -0.00044 2.00258 A16 2.11536 -0.00006 0.00000 -0.00032 -0.00032 2.11504 A17 2.06752 -0.00013 0.00000 -0.00118 -0.00118 2.06634 A18 2.08678 0.00019 0.00000 0.00146 0.00146 2.08824 A19 1.57412 0.00001 0.00000 -0.00011 -0.00011 1.57400 A20 1.58669 0.00000 0.00000 -0.00089 -0.00089 1.58580 A21 1.91838 -0.00001 0.00000 0.00046 0.00046 1.91884 A22 2.01187 0.00000 0.00000 0.00010 0.00010 2.01197 A23 2.09460 -0.00002 0.00000 -0.00030 -0.00030 2.09430 A24 2.09403 0.00001 0.00000 0.00042 0.00042 2.09445 A25 1.91940 -0.00007 0.00000 -0.00066 -0.00067 1.91874 A26 1.57379 0.00002 0.00000 0.00006 0.00006 1.57385 A27 1.58434 0.00006 0.00000 0.00143 0.00143 1.58577 A28 2.09432 0.00002 0.00000 0.00001 0.00001 2.09433 A29 2.09506 -0.00004 0.00000 -0.00055 -0.00055 2.09450 A30 2.01177 0.00002 0.00000 0.00024 0.00024 2.01201 D1 -1.04447 0.00002 0.00000 0.00129 0.00130 -1.04318 D2 -2.95233 -0.00001 0.00000 0.00104 0.00104 -2.95129 D3 0.60333 0.00004 0.00000 0.00069 0.00069 0.60402 D4 1.91872 0.00000 0.00000 0.00058 0.00058 1.91930 D5 0.01086 -0.00002 0.00000 0.00032 0.00032 0.01118 D6 -2.71667 0.00002 0.00000 -0.00003 -0.00003 -2.71670 D7 -0.00092 0.00001 0.00000 0.00090 0.00090 -0.00002 D8 2.96394 0.00002 0.00000 0.00075 0.00075 2.96469 D9 -2.96622 0.00002 0.00000 0.00154 0.00154 -2.96468 D10 -0.00136 0.00003 0.00000 0.00139 0.00139 0.00003 D11 3.04188 0.00001 0.00000 -0.00406 -0.00406 3.03782 D12 -1.22931 0.00001 0.00000 -0.00397 -0.00397 -1.23329 D13 0.90871 0.00002 0.00000 -0.00379 -0.00379 0.90491 D14 -1.08665 -0.00001 0.00000 -0.00402 -0.00402 -1.09067 D15 0.92534 -0.00001 0.00000 -0.00393 -0.00393 0.92141 D16 3.06336 0.00000 0.00000 -0.00375 -0.00375 3.05961 D17 0.92187 -0.00003 0.00000 -0.00473 -0.00473 0.91713 D18 2.93386 -0.00002 0.00000 -0.00465 -0.00465 2.92921 D19 -1.21131 -0.00001 0.00000 -0.00447 -0.00447 -1.21578 D20 1.04297 0.00001 0.00000 0.00017 0.00017 1.04315 D21 -1.91996 0.00002 0.00000 0.00059 0.00059 -1.91937 D22 2.95092 0.00001 0.00000 0.00048 0.00048 2.95140 D23 -0.01202 0.00003 0.00000 0.00090 0.00090 -0.01112 D24 -0.60339 -0.00001 0.00000 -0.00048 -0.00048 -0.60387 D25 2.71686 0.00000 0.00000 -0.00006 -0.00006 2.71680 D26 -0.90171 0.00003 0.00000 -0.00302 -0.00302 -0.90473 D27 -3.03468 0.00001 0.00000 -0.00290 -0.00290 -3.03758 D28 1.23665 -0.00001 0.00000 -0.00316 -0.00316 1.23349 D29 -3.05654 0.00003 0.00000 -0.00291 -0.00291 -3.05945 D30 1.09368 0.00001 0.00000 -0.00279 -0.00279 1.09089 D31 -0.91818 -0.00001 0.00000 -0.00305 -0.00305 -0.92122 D32 1.21835 0.00005 0.00000 -0.00244 -0.00244 1.21591 D33 -0.91462 0.00003 0.00000 -0.00232 -0.00232 -0.91694 D34 -2.92648 0.00001 0.00000 -0.00258 -0.00258 -2.92906 D35 -0.00409 0.00003 0.00000 0.00402 0.00401 -0.00007 D36 1.78185 0.00002 0.00000 0.00365 0.00365 1.78550 D37 -1.80368 0.00002 0.00000 0.00294 0.00294 -1.80074 D38 -1.78988 0.00003 0.00000 0.00400 0.00400 -1.78589 D39 -0.00395 0.00002 0.00000 0.00363 0.00363 -0.00032 D40 2.69371 0.00002 0.00000 0.00292 0.00292 2.69663 D41 1.79725 0.00003 0.00000 0.00342 0.00342 1.80067 D42 -2.70000 0.00002 0.00000 0.00306 0.00306 -2.69694 D43 -0.00234 0.00002 0.00000 0.00234 0.00234 0.00000 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007881 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-1.076241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822077 -0.194124 0.222719 2 6 0 2.175242 -0.466865 0.285290 3 6 0 1.216117 2.193885 0.288821 4 6 0 0.348168 1.120543 0.224455 5 1 0 0.111945 -1.006760 0.000491 6 1 0 -0.717329 1.293687 0.003553 7 6 0 2.809167 0.532160 -1.472897 8 1 0 3.858834 0.325472 -1.216130 9 1 0 2.320944 -0.227471 -2.100445 10 6 0 2.340293 1.833186 -1.471215 11 1 0 3.016910 2.661369 -1.212819 12 1 0 1.479210 2.108219 -2.097403 13 1 0 0.844642 3.212463 0.109788 14 1 0 2.539038 -1.487717 0.103467 15 1 0 2.149536 2.139421 0.869730 16 1 0 2.859682 0.169222 0.867200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.421203 2.828343 0.000000 4 C 1.397477 2.421108 1.381863 0.000000 5 H 1.101839 2.151696 3.398008 2.152063 0.000000 6 H 2.152065 3.397924 2.151732 1.101844 2.445354 7 C 2.711297 2.119229 2.898757 3.046919 3.437172 8 H 3.400318 2.390929 3.569286 3.877138 4.158628 9 H 2.764925 2.402139 3.576619 3.333789 3.146570 10 C 3.047028 2.898756 2.119340 2.711405 3.898300 11 H 3.877100 3.569116 2.390883 3.400308 4.833851 12 H 3.334003 3.576695 2.402212 2.765101 3.996707 13 H 3.408533 3.916472 1.098884 2.153083 4.283764 14 H 2.153035 1.098884 3.916461 3.408455 2.476430 15 H 2.761558 2.671135 1.100768 2.167815 3.847832 16 H 2.167766 1.100765 2.671159 2.761492 3.111941 6 7 8 9 10 6 H 0.000000 7 C 3.898204 0.000000 8 H 4.833874 1.100205 0.000000 9 H 3.996477 1.099643 1.858189 0.000000 10 C 3.437303 1.382937 2.155050 2.154671 0.000000 11 H 4.158685 2.155071 2.482995 3.101233 1.100213 12 H 3.146786 2.154706 3.101200 2.482735 1.099645 13 H 2.476437 3.680799 4.379285 4.347154 2.576616 14 H 4.283703 2.576392 2.602086 2.548139 3.680695 15 H 3.111984 2.916557 3.250065 3.801776 2.368584 16 H 3.847767 2.368614 2.315811 3.042125 2.916629 11 12 13 14 15 11 H 0.000000 12 H 1.858221 0.000000 13 H 2.602258 2.548279 0.000000 14 H 4.379028 4.347162 4.996269 0.000000 15 H 2.315551 3.042070 1.852479 3.727600 0.000000 16 H 3.249923 3.801879 3.727650 1.852443 2.094278 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 1.255151 0.698672 -0.286648 2 6 0 0.383859 1.414102 0.512333 3 6 0 0.383643 -1.414241 0.512288 4 6 0 1.255045 -0.698805 -0.286683 5 1 0 1.843166 1.222586 -1.057234 6 1 0 1.843004 -1.222769 -1.057283 7 6 0 -1.455916 0.691594 -0.252089 8 1 0 -2.000783 1.241698 0.529549 9 1 0 -1.300477 1.241437 -1.191624 10 6 0 -1.456129 -0.691343 -0.252080 11 1 0 -2.000913 -1.241297 0.529732 12 1 0 -1.300860 -1.241298 -1.191579 13 1 0 0.272092 -2.498200 0.370389 14 1 0 0.272337 2.498069 0.370472 15 1 0 0.089132 -1.047189 1.507390 16 1 0 0.089386 1.047088 1.507456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766300 3.8582175 2.4541788 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 142.2001463641 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000092 0.000058 0.003276 Ang= 0.38 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) = 0.111654662960 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000045043 0.000001239 -0.000004342 2 6 0.000074286 -0.000033814 0.000006131 3 6 -0.000012562 -0.000003226 0.000002833 4 6 -0.000003353 0.000042872 0.000003320 5 1 0.000001137 -0.000003454 0.000001082 6 1 0.000002756 0.000003767 0.000001855 7 6 -0.000016146 0.000047394 -0.000035477 8 1 0.000002220 0.000001426 0.000011850 9 1 0.000002435 -0.000002204 0.000002901 10 6 0.000008281 -0.000041403 -0.000008896 11 1 0.000002619 -0.000004195 -0.000001792 12 1 0.000004107 0.000001489 0.000006714 13 1 -0.000005615 -0.000003886 -0.000003696 14 1 -0.000006582 -0.000008124 0.000000026 15 1 -0.000007037 -0.000000411 0.000009237 16 1 -0.000001504 0.000002532 0.000008252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074286 RMS 0.000018870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060838 RMS 0.000010097 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 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 --- -0.10290 0.00116 0.01018 0.01141 0.01275 Eigenvalues --- 0.01709 0.01910 0.02703 0.02768 0.03039 Eigenvalues --- 0.03316 0.03384 0.03729 0.04431 0.04596 Eigenvalues --- 0.04649 0.05054 0.05242 0.05683 0.06862 Eigenvalues --- 0.07522 0.08089 0.08568 0.09776 0.10635 Eigenvalues --- 0.11301 0.15121 0.16430 0.31406 0.31797 Eigenvalues --- 0.32222 0.32524 0.34119 0.34533 0.36708 Eigenvalues --- 0.38782 0.38813 0.39168 0.43742 0.44660 Eigenvalues --- 0.60271 0.93405 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D24 D25 1 -0.60986 -0.58391 -0.18193 -0.17136 -0.15274 D42 D3 D6 R7 R1 1 0.14606 0.14129 0.12084 0.11582 0.10707 RFO step: Lambda0=3.128804889D-09 Lambda=-6.34788676D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037577 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 0.00006 0.00000 0.00025 0.00025 2.61147 R2 2.64085 0.00003 0.00000 0.00002 0.00002 2.64087 R3 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R4 4.00476 0.00002 0.00000 0.00005 0.00005 4.00482 R5 2.07659 0.00001 0.00000 0.00001 0.00001 2.07660 R6 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.61134 -0.00002 0.00000 -0.00004 -0.00004 2.61130 R8 4.00497 0.00002 0.00000 -0.00010 -0.00010 4.00487 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07909 0.00000 0.00000 0.00003 0.00003 2.07912 R13 2.07802 0.00000 0.00000 -0.00003 -0.00003 2.07800 R14 2.61337 -0.00003 0.00000 -0.00005 -0.00005 2.61332 R15 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R16 2.07803 -0.00001 0.00000 -0.00003 -0.00003 2.07800 A1 2.11498 0.00000 0.00000 0.00012 0.00012 2.11510 A2 2.08829 -0.00001 0.00000 -0.00007 -0.00007 2.08822 A3 2.06634 0.00000 0.00000 -0.00004 -0.00004 2.06631 A4 1.73383 -0.00002 0.00000 -0.00005 -0.00005 1.73379 A5 2.09448 0.00000 0.00000 -0.00018 -0.00018 2.09430 A6 2.11622 -0.00001 0.00000 -0.00013 -0.00013 2.11609 A7 1.77382 0.00001 0.00000 0.00016 0.00016 1.77398 A8 1.55097 0.00001 0.00000 0.00022 0.00022 1.55119 A9 2.00253 0.00000 0.00000 0.00020 0.00020 2.00273 A10 1.73381 -0.00001 0.00000 -0.00015 -0.00015 1.73366 A11 2.09446 0.00000 0.00000 -0.00010 -0.00010 2.09436 A12 2.11620 0.00000 0.00000 -0.00004 -0.00004 2.11615 A13 1.77396 0.00001 0.00000 -0.00002 -0.00002 1.77394 A14 1.55084 0.00001 0.00000 0.00035 0.00035 1.55119 A15 2.00258 0.00000 0.00000 0.00008 0.00008 2.00266 A16 2.11504 0.00000 0.00000 0.00004 0.00004 2.11508 A17 2.06634 0.00000 0.00000 -0.00001 -0.00001 2.06633 A18 2.08824 0.00000 0.00000 -0.00004 -0.00004 2.08821 A19 1.57400 -0.00001 0.00000 -0.00015 -0.00015 1.57386 A20 1.58580 0.00000 0.00000 -0.00008 -0.00008 1.58572 A21 1.91884 0.00001 0.00000 0.00009 0.00009 1.91894 A22 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A23 2.09430 0.00000 0.00000 -0.00014 -0.00014 2.09416 A24 2.09445 0.00000 0.00000 0.00017 0.00017 2.09462 A25 1.91874 0.00002 0.00000 0.00005 0.00005 1.91879 A26 1.57385 0.00000 0.00000 -0.00008 -0.00008 1.57377 A27 1.58577 -0.00001 0.00000 0.00009 0.00009 1.58587 A28 2.09433 -0.00001 0.00000 -0.00009 -0.00009 2.09423 A29 2.09450 0.00000 0.00000 0.00009 0.00009 2.09459 A30 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 -1.04318 0.00000 0.00000 0.00013 0.00013 -1.04304 D2 -2.95129 0.00000 0.00000 0.00004 0.00004 -2.95125 D3 0.60402 0.00000 0.00000 0.00033 0.00033 0.60435 D4 1.91930 0.00000 0.00000 0.00016 0.00016 1.91946 D5 0.01118 0.00000 0.00000 0.00007 0.00007 0.01126 D6 -2.71670 0.00000 0.00000 0.00036 0.00036 -2.71633 D7 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00009 D8 2.96469 -0.00001 0.00000 0.00005 0.00005 2.96474 D9 -2.96468 0.00000 0.00000 0.00007 0.00007 -2.96461 D10 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D11 3.03782 -0.00001 0.00000 -0.00090 -0.00090 3.03692 D12 -1.23329 -0.00001 0.00000 -0.00088 -0.00088 -1.23417 D13 0.90491 0.00000 0.00000 -0.00070 -0.00070 0.90421 D14 -1.09067 -0.00001 0.00000 -0.00106 -0.00106 -1.09172 D15 0.92141 -0.00001 0.00000 -0.00104 -0.00104 0.92037 D16 3.05961 0.00000 0.00000 -0.00086 -0.00086 3.05875 D17 0.91713 0.00000 0.00000 -0.00080 -0.00080 0.91633 D18 2.92921 0.00000 0.00000 -0.00078 -0.00078 2.92843 D19 -1.21578 0.00000 0.00000 -0.00060 -0.00060 -1.21638 D20 1.04315 0.00000 0.00000 0.00001 0.00001 1.04316 D21 -1.91937 0.00000 0.00000 0.00006 0.00006 -1.91931 D22 2.95140 0.00000 0.00000 -0.00015 -0.00015 2.95125 D23 -0.01112 0.00000 0.00000 -0.00010 -0.00010 -0.01121 D24 -0.60387 -0.00001 0.00000 -0.00030 -0.00030 -0.60417 D25 2.71680 -0.00001 0.00000 -0.00025 -0.00025 2.71654 D26 -0.90473 0.00000 0.00000 -0.00056 -0.00056 -0.90529 D27 -3.03758 0.00000 0.00000 -0.00043 -0.00043 -3.03801 D28 1.23349 0.00000 0.00000 -0.00041 -0.00041 1.23308 D29 -3.05945 0.00000 0.00000 -0.00040 -0.00040 -3.05984 D30 1.09089 0.00000 0.00000 -0.00027 -0.00027 1.09062 D31 -0.92122 0.00000 0.00000 -0.00025 -0.00025 -0.92147 D32 1.21591 0.00000 0.00000 -0.00055 -0.00055 1.21535 D33 -0.91694 0.00000 0.00000 -0.00043 -0.00043 -0.91737 D34 -2.92906 0.00000 0.00000 -0.00041 -0.00041 -2.92946 D35 -0.00007 -0.00001 0.00000 0.00068 0.00068 0.00061 D36 1.78550 0.00000 0.00000 0.00056 0.00056 1.78606 D37 -1.80074 -0.00001 0.00000 0.00048 0.00048 -1.80026 D38 -1.78589 0.00000 0.00000 0.00087 0.00087 -1.78502 D39 -0.00032 0.00001 0.00000 0.00076 0.00076 0.00044 D40 2.69663 0.00000 0.00000 0.00067 0.00067 2.69730 D41 1.80067 -0.00001 0.00000 0.00073 0.00073 1.80140 D42 -2.69694 0.00000 0.00000 0.00061 0.00061 -2.69633 D43 0.00000 0.00000 0.00000 0.00053 0.00053 0.00053 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001460 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-3.017470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6501 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3928 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3414 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0048 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2506 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6324 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8641 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7366 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3398 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0036 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2492 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6404 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8566 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7396 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1826 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3926 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6476 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1838 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8596 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9416 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2773 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9947 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0031 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9356 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1751 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8581 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9962 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0062 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2798 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7695 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.0964 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6077 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9676 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6407 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6552 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8642 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8635 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0543 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6622 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8477 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4905 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.793 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.3029 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5478 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8313 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6588 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7678 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.972 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.1029 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.637 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.5992 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.661 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8373 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.0404 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6738 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2933 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5036 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7822 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6663 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5368 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8226 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0041 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3015 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1747 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3238 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) -0.0183 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5055 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1709 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5235 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822077 -0.194124 0.222719 2 6 0 2.175242 -0.466865 0.285290 3 6 0 1.216117 2.193885 0.288821 4 6 0 0.348168 1.120543 0.224455 5 1 0 0.111945 -1.006760 0.000491 6 1 0 -0.717329 1.293687 0.003553 7 6 0 2.809167 0.532160 -1.472897 8 1 0 3.858834 0.325472 -1.216130 9 1 0 2.320944 -0.227471 -2.100445 10 6 0 2.340293 1.833186 -1.471215 11 1 0 3.016910 2.661369 -1.212819 12 1 0 1.479210 2.108219 -2.097403 13 1 0 0.844642 3.212463 0.109788 14 1 0 2.539038 -1.487717 0.103467 15 1 0 2.149536 2.139421 0.869730 16 1 0 2.859682 0.169222 0.867200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.421203 2.828343 0.000000 4 C 1.397477 2.421108 1.381863 0.000000 5 H 1.101839 2.151696 3.398008 2.152063 0.000000 6 H 2.152065 3.397924 2.151732 1.101844 2.445354 7 C 2.711297 2.119229 2.898757 3.046919 3.437172 8 H 3.400318 2.390929 3.569286 3.877138 4.158628 9 H 2.764925 2.402139 3.576619 3.333789 3.146570 10 C 3.047028 2.898756 2.119340 2.711405 3.898300 11 H 3.877100 3.569116 2.390883 3.400308 4.833851 12 H 3.334003 3.576695 2.402212 2.765101 3.996707 13 H 3.408533 3.916472 1.098884 2.153083 4.283764 14 H 2.153035 1.098884 3.916461 3.408455 2.476430 15 H 2.761558 2.671135 1.100768 2.167815 3.847832 16 H 2.167766 1.100765 2.671159 2.761492 3.111941 6 7 8 9 10 6 H 0.000000 7 C 3.898204 0.000000 8 H 4.833874 1.100205 0.000000 9 H 3.996477 1.099643 1.858189 0.000000 10 C 3.437303 1.382937 2.155050 2.154671 0.000000 11 H 4.158685 2.155071 2.482995 3.101233 1.100213 12 H 3.146786 2.154706 3.101200 2.482735 1.099645 13 H 2.476437 3.680799 4.379285 4.347154 2.576616 14 H 4.283703 2.576392 2.602086 2.548139 3.680695 15 H 3.111984 2.916557 3.250065 3.801776 2.368584 16 H 3.847767 2.368614 2.315811 3.042125 2.916629 11 12 13 14 15 11 H 0.000000 12 H 1.858221 0.000000 13 H 2.602258 2.548279 0.000000 14 H 4.379028 4.347162 4.996269 0.000000 15 H 2.315551 3.042070 1.852479 3.727600 0.000000 16 H 3.249923 3.801879 3.727650 1.852443 2.094278 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 1.255151 0.698672 -0.286648 2 6 0 0.383859 1.414102 0.512333 3 6 0 0.383643 -1.414241 0.512288 4 6 0 1.255045 -0.698805 -0.286683 5 1 0 1.843166 1.222586 -1.057234 6 1 0 1.843004 -1.222769 -1.057283 7 6 0 -1.455916 0.691594 -0.252089 8 1 0 -2.000783 1.241698 0.529549 9 1 0 -1.300477 1.241437 -1.191624 10 6 0 -1.456129 -0.691343 -0.252080 11 1 0 -2.000913 -1.241297 0.529732 12 1 0 -1.300860 -1.241298 -1.191579 13 1 0 0.272092 -2.498200 0.370389 14 1 0 0.272337 2.498069 0.370472 15 1 0 0.089132 -1.047189 1.507390 16 1 0 0.089386 1.047088 1.507456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766300 3.8582175 2.4541788 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17080 -1.10552 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165111 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878531 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892005 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212149 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897611 0.000000 0.000000 0.000000 14 H 0.000000 0.897620 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165116 2 C -0.169128 3 C -0.169161 4 C -0.165111 5 H 0.121469 6 H 0.121464 7 C -0.212151 8 H 0.104629 9 H 0.107995 10 C -0.212149 11 H 0.104628 12 H 0.108007 13 H 0.102389 14 H 0.102380 15 H 0.109929 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043648 2 C 0.043179 3 C 0.043156 4 C -0.043647 7 C 0.000473 10 C 0.000486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5606 N-N= 1.422001463641D+02 E-N=-2.403678646211D+02 KE=-2.140090192710D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RAM1|ZDO|C6H10|XO213|26-Nov-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.8220767175,-0.1941238892,0.22271 9242|C,2.1752423711,-0.4668649408,0.2852898726|C,1.2161172775,2.193885 4511,0.2888212082|C,0.348167694,1.1205425335,0.2244548298|H,0.11194476 14,-1.0067598829,0.000491298|H,-0.7173287466,1.2936866689,0.0035525885 |C,2.8091668392,0.5321596215,-1.4728970992|H,3.858834485,0.3254717932, -1.2161296207|H,2.3209444033,-0.2274705498,-2.1004451724|C,2.340292908 2,1.8331857489,-1.4712151026|H,3.0169104098,2.6613693953,-1.212819046| H,1.4792100776,2.1082191134,-2.0974030874|H,0.8446418071,3.2124629348, 0.1097884429|H,2.5390382695,-1.4877166061,0.1034669995|H,2.1495356993, 2.1394214429,0.8697298278|H,2.859682106,0.1692220853,0.867200069||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=4.167e-009|RMSF=1.887 e-005|Dipole=0.1858105,0.0671069,-0.0980572|PG=C01 [X(C6H10)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 14:50:29 2015. 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=2,75=-5,116=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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8220767175,-0.1941238892,0.222719242 C,0,2.1752423711,-0.4668649408,0.2852898726 C,0,1.2161172775,2.1938854511,0.2888212082 C,0,0.348167694,1.1205425335,0.2244548298 H,0,0.1119447614,-1.0067598829,0.000491298 H,0,-0.7173287466,1.2936866689,0.0035525885 C,0,2.8091668392,0.5321596215,-1.4728970992 H,0,3.858834485,0.3254717932,-1.2161296207 H,0,2.3209444033,-0.2274705498,-2.1004451724 C,0,2.3402929082,1.8331857489,-1.4712151026 H,0,3.0169104098,2.6613693953,-1.212819046 H,0,1.4792100776,2.1082191134,-2.0974030874 H,0,0.8446418071,3.2124629348,0.1097884429 H,0,2.5390382695,-1.4877166061,0.1034669995 H,0,2.1495356993,2.1394214429,0.8697298278 H,0,2.859682106,0.1692220853,0.867200069 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(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1795 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6501 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3928 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.3414 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0048 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2506 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6324 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.8641 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7366 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.3398 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0036 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2492 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6404 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8566 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7396 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1826 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3926 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6476 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1838 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8596 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9416 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2773 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9947 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0031 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9356 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1751 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8581 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9962 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0062 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2798 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7695 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.0964 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.6077 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.9676 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6407 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.6552 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.8642 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8635 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0015 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.0543 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.6622 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8477 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4905 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.793 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.3029 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5478 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8313 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6588 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.7678 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.972 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.1029 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.637 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.5992 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.661 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.8373 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -174.0404 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.6738 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2933 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.5036 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7822 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.6663 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.5368 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.8226 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) -0.0041 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.3015 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.1747 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3238 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) -0.0183 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5055 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.1709 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5235 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822077 -0.194124 0.222719 2 6 0 2.175242 -0.466865 0.285290 3 6 0 1.216117 2.193885 0.288821 4 6 0 0.348168 1.120543 0.224455 5 1 0 0.111945 -1.006760 0.000491 6 1 0 -0.717329 1.293687 0.003553 7 6 0 2.809167 0.532160 -1.472897 8 1 0 3.858834 0.325472 -1.216130 9 1 0 2.320944 -0.227471 -2.100445 10 6 0 2.340293 1.833186 -1.471215 11 1 0 3.016910 2.661369 -1.212819 12 1 0 1.479210 2.108219 -2.097403 13 1 0 0.844642 3.212463 0.109788 14 1 0 2.539038 -1.487717 0.103467 15 1 0 2.149536 2.139421 0.869730 16 1 0 2.859682 0.169222 0.867200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.421203 2.828343 0.000000 4 C 1.397477 2.421108 1.381863 0.000000 5 H 1.101839 2.151696 3.398008 2.152063 0.000000 6 H 2.152065 3.397924 2.151732 1.101844 2.445354 7 C 2.711297 2.119229 2.898757 3.046919 3.437172 8 H 3.400318 2.390929 3.569286 3.877138 4.158628 9 H 2.764925 2.402139 3.576619 3.333789 3.146570 10 C 3.047028 2.898756 2.119340 2.711405 3.898300 11 H 3.877100 3.569116 2.390883 3.400308 4.833851 12 H 3.334003 3.576695 2.402212 2.765101 3.996707 13 H 3.408533 3.916472 1.098884 2.153083 4.283764 14 H 2.153035 1.098884 3.916461 3.408455 2.476430 15 H 2.761558 2.671135 1.100768 2.167815 3.847832 16 H 2.167766 1.100765 2.671159 2.761492 3.111941 6 7 8 9 10 6 H 0.000000 7 C 3.898204 0.000000 8 H 4.833874 1.100205 0.000000 9 H 3.996477 1.099643 1.858189 0.000000 10 C 3.437303 1.382937 2.155050 2.154671 0.000000 11 H 4.158685 2.155071 2.482995 3.101233 1.100213 12 H 3.146786 2.154706 3.101200 2.482735 1.099645 13 H 2.476437 3.680799 4.379285 4.347154 2.576616 14 H 4.283703 2.576392 2.602086 2.548139 3.680695 15 H 3.111984 2.916557 3.250065 3.801776 2.368584 16 H 3.847767 2.368614 2.315811 3.042125 2.916629 11 12 13 14 15 11 H 0.000000 12 H 1.858221 0.000000 13 H 2.602258 2.548279 0.000000 14 H 4.379028 4.347162 4.996269 0.000000 15 H 2.315551 3.042070 1.852479 3.727600 0.000000 16 H 3.249923 3.801879 3.727650 1.852443 2.094278 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 1.255151 0.698672 -0.286648 2 6 0 0.383859 1.414102 0.512333 3 6 0 0.383643 -1.414241 0.512288 4 6 0 1.255045 -0.698805 -0.286683 5 1 0 1.843166 1.222586 -1.057234 6 1 0 1.843004 -1.222769 -1.057283 7 6 0 -1.455916 0.691594 -0.252089 8 1 0 -2.000783 1.241698 0.529549 9 1 0 -1.300477 1.241437 -1.191624 10 6 0 -1.456129 -0.691343 -0.252080 11 1 0 -2.000913 -1.241297 0.529732 12 1 0 -1.300860 -1.241298 -1.191579 13 1 0 0.272092 -2.498200 0.370389 14 1 0 0.272337 2.498069 0.370472 15 1 0 0.089132 -1.047189 1.507390 16 1 0 0.089386 1.047088 1.507456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766300 3.8582175 2.4541788 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 142.2001463641 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: "\\icnas4.cc.ic.ac.uk\xo213\Desktop\cis Butene\direct_ts_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = 0.111654662960 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. 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=7.60D-04 Max=8.27D-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=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.65D-09 Max=2.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36477 -1.17080 -1.10552 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165116 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169161 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165111 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878531 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892005 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212149 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897611 0.000000 0.000000 0.000000 14 H 0.000000 0.897620 0.000000 0.000000 15 H 0.000000 0.000000 0.890071 0.000000 16 H 0.000000 0.000000 0.000000 0.890073 Mulliken charges: 1 1 C -0.165116 2 C -0.169128 3 C -0.169161 4 C -0.165111 5 H 0.121469 6 H 0.121464 7 C -0.212151 8 H 0.104629 9 H 0.107995 10 C -0.212149 11 H 0.104628 12 H 0.108007 13 H 0.102389 14 H 0.102380 15 H 0.109929 16 H 0.109927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043648 2 C 0.043179 3 C 0.043156 4 C -0.043647 7 C 0.000473 10 C 0.000486 APT charges: 1 1 C -0.168964 2 C -0.032828 3 C -0.032878 4 C -0.168917 5 H 0.101544 6 H 0.101532 7 C -0.129090 8 H 0.064641 9 H 0.052417 10 C -0.129065 11 H 0.064638 12 H 0.052436 13 H 0.067346 14 H 0.067340 15 H 0.044905 16 H 0.044904 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067420 2 C 0.079416 3 C 0.079373 4 C -0.067385 7 C -0.012032 10 C -0.011991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5606 N-N= 1.422001463641D+02 E-N=-2.403678646234D+02 KE=-2.140090192661D+01 Exact polarizability: 66.761 0.001 74.358 -8.396 0.000 41.026 Approx polarizability: 55.346 0.002 63.267 -7.305 0.000 28.363 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 --- -956.0842 -3.8894 -1.7042 -0.3003 -0.0032 0.0280 Low frequencies --- 0.3738 147.3190 246.6350 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3291829 1.4049755 1.2375635 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 -- -956.0842 147.3189 246.6350 Red. masses -- 6.2265 1.9527 4.8555 Frc consts -- 3.3534 0.0250 0.1740 IR Inten -- 5.6212 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 5 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 6 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 8 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 9 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.20 -0.27 -0.02 10 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 11 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 12 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.19 -0.27 0.02 13 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 14 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 15 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 16 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.3766 389.7366 422.0704 Red. masses -- 2.8231 2.8258 2.0645 Frc consts -- 0.1234 0.2529 0.2167 IR Inten -- 0.4652 0.0432 2.4963 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 7 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 8 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 9 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 10 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 11 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 12 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 13 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 14 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 506.0384 629.6375 685.4269 Red. masses -- 3.5556 2.0822 1.0989 Frc consts -- 0.5365 0.4864 0.3042 IR Inten -- 0.8486 0.5522 1.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 2 6 -0.13 0.00 -0.08 -0.01 0.07 0.07 0.00 0.00 0.01 3 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 0.01 4 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 5 1 0.25 0.06 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 7 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 8 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 9 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 10 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 11 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 12 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 13 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 14 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 15 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 16 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.4693 816.7446 876.3031 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2771 0.3668 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 0.02 0.02 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 0.02 -0.04 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 5 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 6 1 -0.31 0.03 -0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 7 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 8 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 9 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 10 6 -0.02 0.00 -0.02 0.04 0.01 0.02 0.01 0.00 -0.02 11 1 0.00 -0.02 -0.02 0.04 0.03 0.04 -0.23 0.42 0.13 12 1 0.01 0.01 -0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 13 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 14 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 15 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.2406 923.2437 938.4619 Red. masses -- 1.2147 1.1525 1.0717 Frc consts -- 0.6008 0.5788 0.5561 IR Inten -- 2.1851 29.3100 0.9495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 4 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 5 1 -0.07 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 6 1 -0.07 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 7 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 8 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 9 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 10 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 11 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 12 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 13 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 14 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.03 16 17 18 A A A Frequencies -- 984.3637 992.5128 1046.3908 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6388 2.4748 1.3711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 3 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 4 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 8 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 9 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 10 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 11 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 12 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 14 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 15 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.4983 1100.6279 1101.1134 Red. masses -- 1.5753 1.2070 1.3598 Frc consts -- 1.0997 0.8615 0.9714 IR Inten -- 0.1023 35.2598 0.0628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 2 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 3 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 4 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 5 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 6 1 0.01 -0.21 0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 7 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 8 1 0.12 0.04 0.06 -0.30 -0.09 -0.15 -0.28 -0.10 -0.14 9 1 0.20 0.01 0.04 -0.34 -0.11 -0.11 -0.31 -0.04 -0.08 10 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 11 1 -0.12 0.04 -0.06 -0.32 0.09 -0.16 0.27 -0.10 0.13 12 1 -0.20 0.01 -0.04 -0.36 0.11 -0.11 0.30 -0.04 0.07 13 1 0.21 0.11 -0.36 -0.27 0.04 -0.12 0.38 0.00 -0.02 14 1 -0.21 0.11 0.36 -0.26 -0.04 -0.12 -0.39 0.00 0.01 15 1 -0.37 -0.22 0.02 -0.34 0.05 -0.11 0.23 -0.18 0.14 16 1 0.37 -0.22 -0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.6350 1208.3322 1268.0132 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1934 1.0293 1.1077 IR Inten -- 0.0803 0.2405 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 9 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 10 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 12 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 14 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 15 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7110 1370.9183 1393.0921 Red. masses -- 1.1959 1.2497 1.1026 Frc consts -- 1.2912 1.3839 1.2608 IR Inten -- 0.0215 0.4086 0.7330 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 3 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 4 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 5 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 6 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 7 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 8 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 9 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.10 10 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 11 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 12 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.10 13 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 14 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6087 1484.1648 1540.5760 Red. masses -- 1.1157 1.8384 3.7956 Frc consts -- 1.2803 2.3859 5.3076 IR Inten -- 0.2921 0.9728 3.6773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 2 6 -0.01 0.01 0.01 -0.08 0.08 0.11 0.06 0.04 0.01 3 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 4 6 0.01 0.01 -0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 5 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 6 1 -0.02 -0.06 0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 7 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 8 1 0.03 0.36 -0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 9 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 10 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 11 1 -0.03 0.36 0.27 0.05 0.04 0.10 0.08 0.11 0.33 12 1 0.16 0.37 -0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 13 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 14 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 15 1 -0.08 -0.18 0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 16 1 0.08 -0.18 -0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.8165 1720.4480 3144.6664 Red. masses -- 6.6530 8.8675 1.0978 Frc consts -- 11.1930 15.4645 6.3964 IR Inten -- 3.8886 0.0619 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.20 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 3 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 -0.01 0.01 -0.05 -0.04 0.06 6 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 7 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 8 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.24 0.26 0.34 9 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 10 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 11 1 0.05 -0.03 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 12 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 13 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 14 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 15 1 -0.06 0.21 0.09 0.12 -0.17 0.01 -0.05 0.06 0.17 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1774 3150.6515 3174.2184 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3911 6.3834 6.5817 IR Inten -- 3.0247 0.7750 7.6202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 6 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 8 1 -0.02 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 9 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 11 1 -0.02 -0.03 0.03 -0.08 -0.09 0.11 0.28 0.30 -0.40 12 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 13 1 -0.04 -0.31 -0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 14 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 15 1 0.16 -0.18 -0.53 -0.14 0.15 0.45 0.00 0.00 -0.01 16 1 0.16 0.18 -0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5998 3183.4698 3187.2042 Red. masses -- 1.0850 1.0858 1.0506 Frc consts -- 6.4428 6.4835 6.2879 IR Inten -- 12.3788 42.2544 18.2708 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 6 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.06 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 8 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 9 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 11 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 12 1 0.00 -0.01 -0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 13 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 14 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 15 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9133 3197.8912 3198.5656 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3563 6.3322 IR Inten -- 2.0365 4.4351 40.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 6 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 7 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 8 1 0.14 -0.14 -0.22 0.04 -0.03 -0.05 -0.18 0.18 0.27 9 1 -0.05 -0.17 0.29 -0.01 -0.02 0.04 0.06 0.19 -0.34 10 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 11 1 -0.14 -0.14 0.21 0.05 0.04 -0.07 0.18 0.18 -0.27 12 1 0.05 -0.17 -0.29 -0.01 0.03 0.06 -0.06 0.19 0.34 13 1 0.05 0.46 0.07 0.07 0.61 0.09 0.04 0.36 0.05 14 1 -0.05 0.45 -0.07 0.06 -0.60 0.09 -0.04 0.38 -0.06 15 1 0.07 -0.11 -0.25 0.08 -0.13 -0.29 0.06 -0.09 -0.21 16 1 -0.07 -0.10 0.25 0.08 0.12 -0.29 -0.06 -0.09 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 -- 412.35864 467.76554 735.37478 X 0.99964 0.00002 -0.02693 Y -0.00002 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37663 3.85822 2.45418 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.6 (Joules/Mol) 88.86916 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.96 354.85 391.89 560.74 607.26 (Kelvin) 728.08 905.91 986.18 1049.54 1175.11 1260.80 1318.26 1328.34 1350.24 1416.28 1428.00 1505.52 1566.10 1583.56 1584.25 1684.28 1738.52 1824.39 1947.69 1972.44 2004.35 2007.97 2135.38 2216.54 2431.27 2475.34 4524.47 4530.96 4533.08 4566.99 4567.54 4580.30 4585.67 4598.20 4601.05 4602.02 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 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 10.987 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 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 0.207525D-51 -51.682929 -119.004343 Total V=0 0.287436D+14 13.458541 30.989436 Vib (Bot) 0.526649D-64 -64.278479 -148.006668 Vib (Bot) 1 0.137745D+01 0.139076 0.320234 Vib (Bot) 2 0.792593D+00 -0.100950 -0.232445 Vib (Bot) 3 0.708675D+00 -0.149553 -0.344358 Vib (Bot) 4 0.460734D+00 -0.336550 -0.774934 Vib (Bot) 5 0.415360D+00 -0.381575 -0.878609 Vib (Bot) 6 0.323039D+00 -0.490745 -1.129982 Vib (V=0) 0.729443D+01 0.862991 1.987111 Vib (V=0) 1 0.196539D+01 0.293449 0.675691 Vib (V=0) 2 0.143713D+01 0.157495 0.362645 Vib (V=0) 3 0.136731D+01 0.135866 0.312843 Vib (V=0) 4 0.117991D+01 0.071848 0.165437 Vib (V=0) 5 0.115002D+01 0.060705 0.139778 Vib (V=0) 6 0.109528D+01 0.039524 0.091007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134819D+06 5.129752 11.811692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045042 0.000001239 -0.000004342 2 6 0.000074286 -0.000033815 0.000006131 3 6 -0.000012562 -0.000003226 0.000002833 4 6 -0.000003353 0.000042871 0.000003321 5 1 0.000001137 -0.000003454 0.000001082 6 1 0.000002757 0.000003767 0.000001855 7 6 -0.000016146 0.000047395 -0.000035478 8 1 0.000002220 0.000001426 0.000011850 9 1 0.000002435 -0.000002204 0.000002901 10 6 0.000008281 -0.000041404 -0.000008896 11 1 0.000002619 -0.000004195 -0.000001792 12 1 0.000004107 0.000001489 0.000006715 13 1 -0.000005614 -0.000003886 -0.000003697 14 1 -0.000006582 -0.000008124 0.000000026 15 1 -0.000007037 -0.000000411 0.000009237 16 1 -0.000001504 0.000002532 0.000008252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074286 RMS 0.000018870 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060838 RMS 0.000010097 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 --- -0.09591 0.00173 0.01117 0.01186 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02948 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08098 0.10013 0.11567 Eigenvalues --- 0.11660 0.13409 0.15903 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36920 0.37148 0.37438 0.46858 0.60909 Eigenvalues --- 0.61222 0.72716 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D42 R14 1 -0.57802 -0.57795 -0.17506 0.17504 0.15641 D3 D24 D6 D25 R2 1 0.15252 -0.15251 0.14059 -0.14058 -0.13470 Angle between quadratic step and forces= 72.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011691 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 0.00006 0.00000 0.00012 0.00012 2.61134 R2 2.64085 0.00003 0.00000 0.00000 0.00000 2.64085 R3 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R4 4.00476 0.00002 0.00000 0.00007 0.00007 4.00483 R5 2.07659 0.00001 0.00000 0.00000 0.00000 2.07659 R6 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R7 2.61134 -0.00002 0.00000 0.00000 0.00000 2.61134 R8 4.00497 0.00002 0.00000 -0.00014 -0.00014 4.00483 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R13 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61337 -0.00003 0.00000 -0.00004 -0.00004 2.61333 R15 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R16 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 A1 2.11498 0.00000 0.00000 0.00009 0.00009 2.11507 A2 2.08829 -0.00001 0.00000 -0.00009 -0.00009 2.08820 A3 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 A4 1.73383 -0.00002 0.00000 -0.00004 -0.00004 1.73379 A5 2.09448 0.00000 0.00000 -0.00010 -0.00010 2.09438 A6 2.11622 -0.00001 0.00000 -0.00007 -0.00007 2.11615 A7 1.77382 0.00001 0.00000 0.00010 0.00010 1.77392 A8 1.55097 0.00001 0.00000 0.00010 0.00010 1.55107 A9 2.00253 0.00000 0.00000 0.00011 0.00011 2.00265 A10 1.73381 -0.00001 0.00000 -0.00001 -0.00001 1.73379 A11 2.09446 0.00000 0.00000 -0.00008 -0.00008 2.09438 A12 2.11620 0.00000 0.00000 -0.00005 -0.00005 2.11615 A13 1.77396 0.00001 0.00000 -0.00004 -0.00004 1.77392 A14 1.55084 0.00001 0.00000 0.00023 0.00023 1.55107 A15 2.00258 0.00000 0.00000 0.00006 0.00006 2.00265 A16 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A17 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A18 2.08824 0.00000 0.00000 -0.00004 -0.00004 2.08820 A19 1.57400 -0.00001 0.00000 -0.00013 -0.00013 1.57387 A20 1.58580 0.00000 0.00000 -0.00002 -0.00002 1.58578 A21 1.91884 0.00001 0.00000 0.00000 0.00000 1.91884 A22 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A23 2.09430 0.00000 0.00000 -0.00006 -0.00006 2.09424 A24 2.09445 0.00000 0.00000 0.00010 0.00010 2.09455 A25 1.91874 0.00002 0.00000 0.00010 0.00010 1.91884 A26 1.57385 0.00000 0.00000 0.00002 0.00002 1.57387 A27 1.58577 -0.00001 0.00000 0.00001 0.00001 1.58578 A28 2.09433 -0.00001 0.00000 -0.00009 -0.00009 2.09424 A29 2.09450 0.00000 0.00000 0.00005 0.00005 2.09455 A30 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 -1.04318 0.00000 0.00000 0.00009 0.00009 -1.04308 D2 -2.95129 0.00000 0.00000 0.00003 0.00003 -2.95126 D3 0.60402 0.00000 0.00000 0.00017 0.00017 0.60419 D4 1.91930 0.00000 0.00000 0.00010 0.00010 1.91940 D5 0.01118 0.00000 0.00000 0.00005 0.00005 0.01123 D6 -2.71670 0.00000 0.00000 0.00018 0.00018 -2.71651 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.96469 -0.00001 0.00000 -0.00002 -0.00002 2.96467 D9 -2.96468 0.00000 0.00000 0.00001 0.00001 -2.96467 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 3.03782 -0.00001 0.00000 -0.00029 -0.00029 3.03753 D12 -1.23329 -0.00001 0.00000 -0.00027 -0.00027 -1.23356 D13 0.90491 0.00000 0.00000 -0.00017 -0.00017 0.90475 D14 -1.09067 -0.00001 0.00000 -0.00038 -0.00038 -1.09105 D15 0.92141 -0.00001 0.00000 -0.00036 -0.00036 0.92105 D16 3.05961 0.00000 0.00000 -0.00026 -0.00026 3.05936 D17 0.91713 0.00000 0.00000 -0.00023 -0.00023 0.91690 D18 2.92921 0.00000 0.00000 -0.00021 -0.00021 2.92900 D19 -1.21578 0.00000 0.00000 -0.00011 -0.00011 -1.21588 D20 1.04315 0.00000 0.00000 -0.00006 -0.00006 1.04308 D21 -1.91937 0.00000 0.00000 -0.00003 -0.00003 -1.91940 D22 2.95140 0.00000 0.00000 -0.00015 -0.00015 2.95126 D23 -0.01112 0.00000 0.00000 -0.00011 -0.00011 -0.01123 D24 -0.60387 -0.00001 0.00000 -0.00032 -0.00032 -0.60419 D25 2.71680 -0.00001 0.00000 -0.00028 -0.00028 2.71651 D26 -0.90473 0.00000 0.00000 -0.00001 -0.00001 -0.90475 D27 -3.03758 0.00000 0.00000 0.00005 0.00005 -3.03753 D28 1.23349 0.00000 0.00000 0.00007 0.00007 1.23356 D29 -3.05945 0.00000 0.00000 0.00009 0.00009 -3.05936 D30 1.09089 0.00000 0.00000 0.00015 0.00015 1.09105 D31 -0.92122 0.00000 0.00000 0.00017 0.00017 -0.92105 D32 1.21591 0.00000 0.00000 -0.00002 -0.00002 1.21588 D33 -0.91694 0.00000 0.00000 0.00004 0.00004 -0.91690 D34 -2.92906 0.00000 0.00000 0.00006 0.00006 -2.92900 D35 -0.00007 -0.00001 0.00000 0.00007 0.00007 0.00000 D36 1.78550 0.00000 0.00000 0.00012 0.00012 1.78562 D37 -1.80074 -0.00001 0.00000 -0.00003 -0.00003 -1.80077 D38 -1.78589 0.00000 0.00000 0.00027 0.00027 -1.78562 D39 -0.00032 0.00001 0.00000 0.00032 0.00032 0.00000 D40 2.69663 0.00000 0.00000 0.00016 0.00016 2.69679 D41 1.80067 -0.00001 0.00000 0.00010 0.00010 1.80077 D42 -2.69694 0.00000 0.00000 0.00015 0.00015 -2.69679 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.806870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1193 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6501 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3928 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3414 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0048 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2506 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6324 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8641 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7366 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3398 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0036 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2492 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6404 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8566 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7396 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1826 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3926 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6476 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1838 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8596 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9416 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2773 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9947 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0031 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9356 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1751 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8581 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9962 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0062 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2798 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7695 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.0964 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6077 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9676 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6407 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6552 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8642 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8635 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0543 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6622 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8477 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4905 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.793 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.3029 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5478 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8313 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6588 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7678 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.972 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.1029 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.637 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.5992 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.661 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8373 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.0404 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6738 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2933 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5036 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7822 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6663 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5368 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8226 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0041 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3015 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1747 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3238 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) -0.0183 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5055 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1709 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5235 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RAM1|ZDO|C6H10|XO213|26-Nov-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,0.8220767175,-0.1941238892,0.222719242|C,2.17524 23711,-0.4668649408,0.2852898726|C,1.2161172775,2.1938854511,0.2888212 082|C,0.348167694,1.1205425335,0.2244548298|H,0.1119447614,-1.00675988 29,0.000491298|H,-0.7173287466,1.2936866689,0.0035525885|C,2.809166839 2,0.5321596215,-1.4728970992|H,3.858834485,0.3254717932,-1.2161296207| H,2.3209444033,-0.2274705498,-2.1004451724|C,2.3402929082,1.8331857489 ,-1.4712151026|H,3.0169104098,2.6613693953,-1.212819046|H,1.4792100776 ,2.1082191134,-2.0974030874|H,0.8446418071,3.2124629348,0.1097884429|H ,2.5390382695,-1.4877166061,0.1034669995|H,2.1495356993,2.1394214429,0 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