Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5604. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymetho d_try3.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 -0.51956 0.64031 1.20057 H -1.03713 0.84057 0.28574 H -0.55504 1.34894 2.0015 C 0.18089 -0.51083 1.34485 H 0.69845 -0.71108 2.25968 C 0.23195 -1.53073 0.19211 H 0.78499 -2.43961 0.30602 C -0.42357 -1.27709 -0.96657 H -0.97661 -0.36821 -1.08048 H -0.38809 -1.98572 -1.7675 C 0.28337 1.67778 -0.29776 H 0.8715 1.53446 0.58455 H -0.31672 2.55731 -0.40369 C 0.29853 0.74536 -1.28108 H -0.28959 0.88868 -2.16339 H 0.89863 -0.13417 -1.17515 Add virtual bond connecting atoms C11 and H2 Dist= 3.15D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.33D+00. Add virtual bond connecting atoms C14 and H9 Dist= 3.22D+00. Add virtual bond connecting atoms H15 and H9 Dist= 3.39D+00. Add virtual bond connecting atoms H16 and C8 Dist= 3.33D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.7647 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.6689 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,16) 1.7601 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.7048 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.7957 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3552 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 89.3124 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 87.2414 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 93.4472 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 90.5782 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 120.0 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.0 calculate D2E/DX2 analytically ! ! A16 A(6,8,16) 81.9225 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 120.0 calculate D2E/DX2 analytically ! ! A18 A(9,8,16) 79.8677 calculate D2E/DX2 analytically ! ! A19 A(10,8,16) 108.4474 calculate D2E/DX2 analytically ! ! A20 A(8,9,14) 100.4147 calculate D2E/DX2 analytically ! ! A21 A(8,9,15) 117.4523 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 94.5545 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 90.1841 calculate D2E/DX2 analytically ! ! A24 A(2,11,14) 85.2608 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 120.0 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 120.0 calculate D2E/DX2 analytically ! ! A28 A(1,12,11) 85.552 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 110.8352 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 82.5837 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.0 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.0 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! A34 A(8,16,14) 97.1338 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 86.734 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -93.266 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 0.3176 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,5) 88.8026 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,6) -91.1974 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,11) -0.4969 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,11) -120.576 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,11) 119.5176 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -0.5255 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -120.6475 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) 119.2565 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -180.0 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,16) 73.315 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,16) -106.685 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,14) 74.3805 calculate D2E/DX2 analytically ! ! D27 D(6,8,9,15) 107.4959 calculate D2E/DX2 analytically ! ! D28 D(10,8,9,14) -105.6195 calculate D2E/DX2 analytically ! ! D29 D(10,8,9,15) -72.5041 calculate D2E/DX2 analytically ! ! D30 D(16,8,9,14) -0.0744 calculate D2E/DX2 analytically ! ! D31 D(16,8,9,15) 33.041 calculate D2E/DX2 analytically ! ! D32 D(6,8,16,14) -122.4555 calculate D2E/DX2 analytically ! ! D33 D(9,8,16,14) 0.1174 calculate D2E/DX2 analytically ! ! D34 D(10,8,16,14) 118.5303 calculate D2E/DX2 analytically ! ! D35 D(8,9,14,11) -119.2165 calculate D2E/DX2 analytically ! ! D36 D(8,9,14,16) 0.1214 calculate D2E/DX2 analytically ! ! D37 D(2,11,12,1) 0.3196 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) 93.1691 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,1) -86.8309 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,9) 0.924 calculate D2E/DX2 analytically ! ! D41 D(2,11,14,15) 87.4701 calculate D2E/DX2 analytically ! ! D42 D(2,11,14,16) -92.5299 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,9) 93.4539 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,9) -86.5461 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D49 D(9,14,16,8) -0.0732 calculate D2E/DX2 analytically ! ! D50 D(11,14,16,8) 109.7439 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,8) -70.2561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519562 0.640313 1.200574 2 1 0 -1.037126 0.840568 0.285738 3 1 0 -0.555039 1.348943 2.001502 4 6 0 0.180886 -0.510827 1.344845 5 1 0 0.698450 -0.711082 2.259682 6 6 0 0.231946 -1.530725 0.192108 7 1 0 0.784986 -2.439610 0.306018 8 6 0 -0.423570 -1.277094 -0.966571 9 1 0 -0.976611 -0.368210 -1.080480 10 1 0 -0.388094 -1.985725 -1.767498 11 6 0 0.283372 1.677784 -0.297760 12 1 0 0.871496 1.534457 0.584548 13 1 0 -0.316722 2.557310 -0.403687 14 6 0 0.298533 0.745356 -1.281078 15 1 0 -0.289591 0.888683 -2.163386 16 1 0 0.898627 -0.134170 -1.175151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 11 C 1.991495 1.668867 2.469346 2.738370 3.524127 12 H 1.764660 2.052708 2.019201 2.288707 2.806860 13 H 2.507922 1.985319 2.702199 3.566293 4.336645 14 C 2.615132 2.061059 3.445030 2.913299 3.849432 15 H 3.380948 2.561119 4.198642 3.806267 4.806142 16 H 2.873179 2.613704 3.795246 2.647150 3.488692 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 11 C 3.246097 4.191550 3.111009 2.527112 4.004034 12 H 3.155689 3.984755 3.462367 3.131766 4.417054 13 H 4.167498 5.165912 3.876972 3.074438 4.743863 14 C 2.712058 3.591590 2.170404 1.704775 2.857772 15 H 3.416708 4.281379 2.478086 1.795678 2.903213 16 H 2.065001 2.742595 1.760110 1.892155 2.331261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 1.355200 2.105120 2.105120 0.000000 15 H 2.105120 3.052261 2.425200 1.070000 0.000000 16 H 2.105120 2.425200 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640313 1.200574 0.519562 2 1 0 -0.840568 0.285738 1.037126 3 1 0 -1.348943 2.001502 0.555039 4 6 0 0.510827 1.344845 -0.180886 5 1 0 0.711082 2.259682 -0.698450 6 6 0 1.530725 0.192108 -0.231946 7 1 0 2.439610 0.306018 -0.784986 8 6 0 1.277094 -0.966571 0.423570 9 1 0 0.368210 -1.080480 0.976611 10 1 0 1.985725 -1.767498 0.388094 11 6 0 -1.677784 -0.297760 -0.283372 12 1 0 -1.534457 0.584548 -0.871496 13 1 0 -2.557310 -0.403687 0.316722 14 6 0 -0.745356 -1.281078 -0.298533 15 1 0 -0.888683 -2.163386 0.289591 16 1 0 0.134170 -1.175151 -0.898627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8027052 3.7961729 2.3958772 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5820422079 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) = 0.234267727563 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0109 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=1.55D-02 Max=8.69D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.41D-03 Max=2.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.62D-04 Max=5.09D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.03D-05 Max=8.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.38D-05 Max=8.68D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.78D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.50D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 35 RMS=3.72D-08 Max=2.60D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.45D-09 Max=4.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.42121 -1.18737 -1.14680 -0.86836 -0.83776 Alpha occ. eigenvalues -- -0.68632 -0.62716 -0.60863 -0.55719 -0.53107 Alpha occ. eigenvalues -- -0.50402 -0.46971 -0.45268 -0.44463 -0.41430 Alpha occ. eigenvalues -- -0.33437 -0.31625 Alpha virt. eigenvalues -- 0.02032 0.04083 0.09014 0.14246 0.15273 Alpha virt. eigenvalues -- 0.15688 0.16025 0.16703 0.16918 0.18276 Alpha virt. eigenvalues -- 0.18916 0.19424 0.20356 0.20387 0.20695 Alpha virt. eigenvalues -- 0.20951 0.21917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198545 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853202 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886312 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195584 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871832 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159489 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872534 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.214046 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862637 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.882655 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.229188 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860958 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890601 0.000000 0.000000 0.000000 14 C 0.000000 4.278629 0.000000 0.000000 15 H 0.000000 0.000000 0.890574 0.000000 16 H 0.000000 0.000000 0.000000 0.853213 Mulliken charges: 1 1 C -0.198545 2 H 0.146798 3 H 0.113688 4 C -0.195584 5 H 0.128168 6 C -0.159489 7 H 0.127466 8 C -0.214046 9 H 0.137363 10 H 0.117345 11 C -0.229188 12 H 0.139042 13 H 0.109399 14 C -0.278629 15 H 0.109426 16 H 0.146787 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061940 4 C -0.067416 6 C -0.032023 8 C 0.040662 11 C 0.019253 14 C -0.022417 APT charges: 1 1 C -0.198545 2 H 0.146798 3 H 0.113688 4 C -0.195584 5 H 0.128168 6 C -0.159489 7 H 0.127466 8 C -0.214046 9 H 0.137363 10 H 0.117345 11 C -0.229188 12 H 0.139042 13 H 0.109399 14 C -0.278629 15 H 0.109426 16 H 0.146787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061940 4 C -0.067416 6 C -0.032023 8 C 0.040662 11 C 0.019253 14 C -0.022417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3251 Y= -0.1272 Z= 0.2232 Tot= 0.4144 N-N= 1.445820422079D+02 E-N=-2.443697791061D+02 KE=-2.151008034233D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.962 -6.085 52.438 -9.840 -8.898 20.292 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 -0.010566519 -0.063280720 0.056023825 2 1 -0.060134488 -0.006381850 0.007751644 3 1 -0.007335613 0.014517027 0.018049813 4 6 -0.016924798 -0.048996581 -0.059526332 5 1 0.011418374 -0.010515954 0.011513204 6 6 -0.025990943 0.048516824 0.052675822 7 1 0.011522416 -0.012614006 0.009763622 8 6 -0.004488143 -0.060915292 0.046361219 9 1 -0.048450573 -0.005870518 -0.004049467 10 1 -0.001307526 -0.009769349 -0.018194209 11 6 0.034472741 0.015255274 -0.070951236 12 1 0.042576494 0.024138304 0.008524621 13 1 -0.007804786 0.023377475 -0.000198404 14 6 0.042066341 0.081085172 -0.014401857 15 1 -0.004329525 0.007205307 -0.025717343 16 1 0.045276547 0.004248886 -0.017624921 ------------------------------------------------------------------- Cartesian Forces: Max 0.081085172 RMS 0.033620852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064216916 RMS 0.017583273 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00510 0.00834 0.01145 0.01405 0.01556 Eigenvalues --- 0.01703 0.01797 0.01991 0.02020 0.02272 Eigenvalues --- 0.02599 0.02712 0.02879 0.03487 0.03807 Eigenvalues --- 0.04372 0.05455 0.05727 0.06645 0.07455 Eigenvalues --- 0.07824 0.08487 0.09517 0.09891 0.10363 Eigenvalues --- 0.11259 0.11896 0.15925 0.26725 0.30139 Eigenvalues --- 0.31573 0.33308 0.37617 0.38948 0.40722 Eigenvalues --- 0.41024 0.41382 0.41749 0.42240 0.66927 Eigenvalues --- 0.68038 0.77249 Eigenvectors required to have negative eigenvalues: D5 A22 A7 A28 D43 1 -0.25759 -0.25065 0.24363 0.23210 -0.23205 D39 A3 D42 D41 A19 1 0.22792 -0.22516 0.21474 0.19026 0.18961 RFO step: Lambda0=1.832090183D-02 Lambda=-1.12666914D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.03246570 RMS(Int)= 0.00139447 Iteration 2 RMS(Cart)= 0.00128775 RMS(Int)= 0.00070507 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00070507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.04056 0.00000 0.01511 0.01510 2.03711 R2 2.02201 0.02337 0.00000 0.01296 0.01296 2.03497 R3 2.56096 0.01042 0.00000 0.00831 0.00774 2.56870 R4 3.33472 0.06422 0.00000 0.10444 0.10386 3.43858 R5 3.15370 0.06228 0.00000 0.09919 0.09988 3.25359 R6 2.02201 0.01733 0.00000 0.01339 0.01339 2.03540 R7 2.91018 -0.06130 0.00000 -0.07544 -0.07612 2.83406 R8 2.02201 0.01771 0.00000 0.01414 0.01414 2.03615 R9 2.56096 0.01055 0.00000 0.00466 0.00454 2.56549 R10 2.02201 0.04450 0.00000 0.01896 0.01876 2.04077 R11 2.02201 0.02005 0.00000 0.01130 0.01130 2.03331 R12 3.32613 0.05700 0.00000 0.09883 0.09912 3.42525 R13 3.22156 0.03769 0.00000 0.06864 0.06853 3.29009 R14 3.39334 0.02502 0.00000 0.02742 0.02718 3.42052 R15 2.02201 0.04117 0.00000 0.00879 0.00896 2.03096 R16 2.02201 0.02361 0.00000 0.01568 0.01568 2.03768 R17 2.56096 0.00506 0.00000 0.00512 0.00579 2.56675 R18 2.02201 0.01279 0.00000 0.01115 0.01137 2.03338 R19 2.02201 0.03362 0.00000 0.01234 0.01311 2.03512 A1 2.09440 -0.00415 0.00000 -0.00252 -0.00457 2.08982 A2 2.09440 -0.00057 0.00000 0.00196 0.00112 2.09551 A3 1.55880 -0.01471 0.00000 0.06794 0.06783 1.62662 A4 2.09440 0.00471 0.00000 0.00057 -0.00040 2.09400 A5 1.52265 0.00548 0.00000 0.01262 0.01284 1.53549 A6 1.63096 0.01452 0.00000 0.00132 0.00074 1.63171 A7 1.58089 0.01575 0.00000 -0.07395 -0.07372 1.50717 A8 2.09440 0.00207 0.00000 -0.00387 -0.00359 2.09081 A9 2.09440 0.01312 0.00000 0.01141 0.01035 2.10474 A10 2.09440 -0.01519 0.00000 -0.00754 -0.00723 2.08717 A11 2.09440 -0.01693 0.00000 -0.00807 -0.00800 2.08639 A12 2.09440 0.01652 0.00000 0.01535 0.01482 2.10921 A13 2.09440 0.00041 0.00000 -0.00728 -0.00718 2.08721 A14 2.09440 0.00459 0.00000 0.00044 -0.00048 2.09391 A15 2.09440 0.00180 0.00000 0.00430 0.00461 2.09900 A16 1.42982 0.01736 0.00000 0.04787 0.04896 1.47878 A17 2.09440 -0.00640 0.00000 -0.00474 -0.00414 2.09026 A18 1.39395 -0.00964 0.00000 0.03748 0.03697 1.43092 A19 1.89276 -0.00345 0.00000 -0.08499 -0.08490 1.80786 A20 1.75257 0.00726 0.00000 -0.03979 -0.04016 1.71241 A21 2.04993 0.00810 0.00000 -0.01521 -0.01607 2.03386 A22 1.65029 -0.01670 0.00000 0.07630 0.07585 1.72614 A23 1.57401 0.00397 0.00000 -0.03458 -0.03433 1.53968 A24 1.48808 0.01127 0.00000 0.04382 0.04326 1.53134 A25 2.09440 -0.00159 0.00000 -0.00771 -0.00810 2.08629 A26 2.09440 -0.01080 0.00000 0.01489 0.01219 2.10658 A27 2.09440 0.01239 0.00000 -0.00718 -0.00831 2.08609 A28 1.49316 0.01558 0.00000 -0.07037 -0.07010 1.42306 A29 1.93444 -0.00616 0.00000 -0.04423 -0.04417 1.89027 A30 1.44136 0.00060 0.00000 0.05356 0.05332 1.49467 A31 2.09440 0.01503 0.00000 -0.00331 -0.00443 2.08997 A32 2.09440 -0.01086 0.00000 0.00512 0.00685 2.10125 A33 2.09440 -0.00418 0.00000 -0.00181 -0.00243 2.09196 A34 1.69530 0.00177 0.00000 -0.05139 -0.05195 1.64336 D1 1.51379 0.00201 0.00000 0.05884 0.05883 1.57262 D2 -1.62780 -0.00428 0.00000 -0.03605 -0.03535 -1.66315 D3 0.00554 0.00399 0.00000 0.00478 0.00508 0.01062 D4 -3.14159 0.00334 0.00000 0.07587 0.07535 -3.06624 D5 0.00000 0.00539 0.00000 0.10857 0.10843 0.10843 D6 0.00000 -0.00294 0.00000 -0.01902 -0.01906 -0.01906 D7 3.14159 -0.00089 0.00000 0.01369 0.01402 -3.12757 D8 1.54990 0.01199 0.00000 -0.00364 -0.00381 1.54609 D9 -1.59169 0.01404 0.00000 0.02906 0.02927 -1.56243 D10 -0.00867 -0.00622 0.00000 -0.00776 -0.00849 -0.01717 D11 -2.10445 -0.00276 0.00000 -0.00045 -0.00152 -2.10597 D12 2.08598 -0.00741 0.00000 -0.00152 -0.00170 2.08428 D13 -0.00917 -0.00658 0.00000 -0.00821 -0.00900 -0.01817 D14 -2.10570 -0.00452 0.00000 -0.00103 -0.00035 -2.10604 D15 2.08142 -0.01609 0.00000 0.00488 0.00751 2.08893 D16 3.14159 0.00288 0.00000 -0.04452 -0.04519 3.09640 D17 0.00000 0.00613 0.00000 -0.01526 -0.01592 -0.01592 D18 0.00000 0.00492 0.00000 -0.01182 -0.01218 -0.01218 D19 3.14159 0.00817 0.00000 0.01745 0.01709 -3.12450 D20 0.00000 -0.00126 0.00000 -0.04129 -0.04134 -0.04134 D21 -3.14159 0.00269 0.00000 -0.03686 -0.03685 3.10474 D22 1.27959 -0.00309 0.00000 0.03438 0.03334 1.31293 D23 3.14159 0.00199 0.00000 -0.01202 -0.01205 3.12954 D24 0.00000 0.00594 0.00000 -0.00759 -0.00757 -0.00757 D25 -1.86201 0.00016 0.00000 0.06365 0.06263 -1.79938 D26 1.29818 0.00823 0.00000 0.04942 0.04962 1.34781 D27 1.87616 0.00732 0.00000 0.02404 0.02401 1.90017 D28 -1.84341 0.00428 0.00000 0.04499 0.04516 -1.79825 D29 -1.26544 0.00337 0.00000 0.01961 0.01955 -1.24588 D30 -0.00130 -0.00484 0.00000 -0.03245 -0.03224 -0.03354 D31 0.57667 -0.00576 0.00000 -0.05783 -0.05785 0.51882 D32 -2.13725 0.00532 0.00000 0.07590 0.07386 -2.06339 D33 0.00205 0.00763 0.00000 0.05128 0.05179 0.05384 D34 2.06874 -0.00176 0.00000 0.05881 0.05851 2.12725 D35 -2.08072 0.01972 0.00000 0.03095 0.03175 -2.04897 D36 0.00212 0.00790 0.00000 0.05305 0.05396 0.05608 D37 0.00558 0.00400 0.00000 0.00490 0.00528 0.01086 D38 1.62611 -0.00129 0.00000 0.00837 0.00811 1.63422 D39 -1.51548 0.00111 0.00000 -0.09031 -0.09101 -1.60650 D40 0.01613 0.00683 0.00000 -0.02879 -0.02919 -0.01306 D41 1.52664 0.00182 0.00000 -0.07561 -0.07559 1.45105 D42 -1.61495 0.01432 0.00000 -0.07006 -0.07024 -1.68519 D43 1.63108 -0.00538 0.00000 0.08373 0.08394 1.71502 D44 3.14159 -0.01039 0.00000 0.03691 0.03754 -3.10405 D45 0.00000 0.00211 0.00000 0.04246 0.04289 0.04289 D46 -1.51051 -0.00298 0.00000 -0.01495 -0.01518 -1.52569 D47 0.00000 -0.00799 0.00000 -0.06177 -0.06158 -0.06158 D48 3.14159 0.00451 0.00000 -0.05622 -0.05623 3.08536 D49 -0.00128 -0.00477 0.00000 -0.03194 -0.03188 -0.03316 D50 1.91539 -0.01231 0.00000 -0.05239 -0.05157 1.86382 D51 -1.22620 0.00019 0.00000 -0.04684 -0.04622 -1.27242 Item Value Threshold Converged? Maximum Force 0.064217 0.000450 NO RMS Force 0.017583 0.000300 NO Maximum Displacement 0.155110 0.001800 NO RMS Displacement 0.032656 0.001200 NO Predicted change in Energy=-2.692141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519535 0.646824 1.201726 2 1 0 -1.100451 0.829952 0.312306 3 1 0 -0.544670 1.356121 2.011598 4 6 0 0.153952 -0.525063 1.345897 5 1 0 0.675797 -0.732876 2.264922 6 6 0 0.212997 -1.514869 0.220751 7 1 0 0.786389 -2.419482 0.338522 8 6 0 -0.418697 -1.269997 -0.955718 9 1 0 -1.004216 -0.370679 -1.076723 10 1 0 -0.342120 -1.970903 -1.768491 11 6 0 0.287819 1.648768 -0.293150 12 1 0 0.934181 1.531492 0.557455 13 1 0 -0.316830 2.537069 -0.382842 14 6 0 0.309207 0.748186 -1.309701 15 1 0 -0.319349 0.899048 -2.169916 16 1 0 0.947505 -0.117622 -1.257232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077992 0.000000 3 H 1.076860 1.863690 0.000000 4 C 1.359296 2.116105 2.114257 0.000000 5 H 2.112528 3.067604 2.432616 1.077086 0.000000 6 C 2.484317 2.689184 3.467532 1.499719 2.237037 7 H 3.442788 3.757615 4.338903 2.236874 2.562789 8 C 2.887721 2.546067 3.964509 2.486018 3.443681 9 H 2.541959 1.838525 3.568017 2.689661 3.757688 10 H 3.963099 3.570653 5.039760 3.469287 4.340194 11 C 1.972401 1.721723 2.467902 2.725791 3.516602 12 H 1.819619 2.166099 2.081414 2.336625 2.847731 13 H 2.474868 2.002883 2.679532 3.547791 4.323020 14 C 2.646574 2.150518 3.482775 2.949148 3.886627 15 H 3.386984 2.603137 4.212451 3.822702 4.829211 16 H 2.963621 2.748720 3.883780 2.751729 3.585796 6 7 8 9 10 6 C 0.000000 7 H 1.077485 0.000000 8 C 1.357600 2.109172 0.000000 9 H 2.115234 3.067047 1.079930 0.000000 10 H 2.114995 2.431925 1.075980 1.864841 0.000000 11 C 3.205978 4.147077 3.075281 2.522203 3.959226 12 H 3.148618 3.959795 3.459526 3.169571 4.393830 13 H 4.130767 5.128826 3.851274 3.067404 4.716192 14 C 2.733671 3.602564 2.174446 1.741040 2.833400 15 H 3.438848 4.304366 2.487751 1.810061 2.897978 16 H 2.162460 2.805522 1.812564 1.976319 2.314987 11 12 13 14 15 11 C 0.000000 12 H 1.074740 0.000000 13 H 1.078296 1.860207 0.000000 14 C 1.358265 2.119065 2.109761 0.000000 15 H 2.110210 3.067553 2.424201 1.076017 0.000000 16 H 2.117728 2.452110 3.067650 1.076940 1.863204 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 -0.590431 1.234283 0.504372 2 1 0 -0.811707 0.361177 1.096646 3 1 0 -1.261862 2.076003 0.522129 4 6 0 0.584128 1.316629 -0.174832 5 1 0 0.831652 2.218884 -0.708482 6 6 0 1.521227 0.146748 -0.223639 7 1 0 2.427986 0.216148 -0.801518 8 6 0 1.225353 -1.009654 0.423099 9 1 0 0.323784 -1.082382 1.013125 10 1 0 1.888064 -1.854503 0.353968 11 6 0 -1.662867 -0.222721 -0.281367 12 1 0 -1.509409 0.613846 -0.938386 13 1 0 -2.551923 -0.264446 0.327370 14 6 0 -0.809785 -1.279596 -0.293530 15 1 0 -0.997304 -2.124438 0.345916 16 1 0 0.054967 -1.274425 -0.935385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7601501 3.8368489 2.4035490 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3894225592 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.004018 0.000191 0.021663 Ang= 2.53 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) = 0.207246107363 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0096 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 -0.014233260 -0.053472810 0.047339599 2 1 -0.050078342 -0.005402616 0.010297605 3 1 -0.005420641 0.011364889 0.012976377 4 6 -0.012738314 -0.035380199 -0.044541597 5 1 0.008983803 -0.008007431 0.008858072 6 6 -0.020968124 0.035312531 0.037580167 7 1 0.008787558 -0.009774781 0.007884794 8 6 -0.005793160 -0.049176433 0.040866590 9 1 -0.040732220 -0.010751427 -0.002949998 10 1 -0.001158819 -0.006776356 -0.014080479 11 6 0.032677757 0.014791723 -0.062335876 12 1 0.036467607 0.020722703 0.004662471 13 1 -0.005744334 0.017361384 0.001172231 14 6 0.035708963 0.066814460 -0.009365565 15 1 -0.002425870 0.006404465 -0.021221446 16 1 0.036667395 0.005969900 -0.017142944 ------------------------------------------------------------------- Cartesian Forces: Max 0.066814460 RMS 0.027638474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055633644 RMS 0.014237802 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- 0.00238 0.00843 0.01144 0.01412 0.01557 Eigenvalues --- 0.01703 0.01798 0.01991 0.02017 0.02272 Eigenvalues --- 0.02601 0.02710 0.02876 0.03479 0.03766 Eigenvalues --- 0.04372 0.05439 0.05725 0.06639 0.07427 Eigenvalues --- 0.07811 0.08479 0.09488 0.09833 0.10374 Eigenvalues --- 0.11249 0.11904 0.15912 0.26844 0.30084 Eigenvalues --- 0.31518 0.33290 0.37599 0.38923 0.40714 Eigenvalues --- 0.41021 0.41380 0.41749 0.42231 0.66908 Eigenvalues --- 0.68011 0.77173 Eigenvectors required to have negative eigenvalues: A22 A7 D5 D43 A28 1 -0.26706 0.26411 -0.25838 -0.25792 0.24865 A3 D39 D42 D4 D41 1 -0.24577 0.23584 0.21294 -0.18410 0.17797 RFO step: Lambda0=1.708630591D-02 Lambda=-8.77214978D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.02946126 RMS(Int)= 0.00115176 Iteration 2 RMS(Cart)= 0.00107064 RMS(Int)= 0.00058860 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00058860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03711 0.03018 0.00000 0.00958 0.00962 2.04673 R2 2.03497 0.01737 0.00000 0.01060 0.01060 2.04557 R3 2.56870 0.00766 0.00000 0.00700 0.00666 2.57536 R4 3.43858 0.05563 0.00000 0.11602 0.11553 3.55411 R5 3.25359 0.05372 0.00000 0.11538 0.11598 3.36957 R6 2.03540 0.01346 0.00000 0.01098 0.01098 2.04638 R7 2.83406 -0.04448 0.00000 -0.05366 -0.05420 2.77986 R8 2.03615 0.01374 0.00000 0.01172 0.01172 2.04787 R9 2.56549 0.00771 0.00000 0.00282 0.00261 2.56810 R10 2.04077 0.03303 0.00000 0.01324 0.01313 2.05390 R11 2.03331 0.01497 0.00000 0.00921 0.00921 2.04252 R12 3.42525 0.04880 0.00000 0.10506 0.10518 3.53043 R13 3.29009 0.03298 0.00000 0.07600 0.07593 3.36602 R14 3.42052 0.02202 0.00000 0.03197 0.03188 3.45240 R15 2.03096 0.03074 0.00000 0.00453 0.00471 2.03568 R16 2.03768 0.01743 0.00000 0.01282 0.01282 2.05050 R17 2.56675 0.00335 0.00000 0.00495 0.00549 2.57223 R18 2.03338 0.00986 0.00000 0.00986 0.00989 2.04327 R19 2.03512 0.02526 0.00000 0.00896 0.00947 2.04459 A1 2.08982 -0.00379 0.00000 -0.00685 -0.00867 2.08116 A2 2.09551 -0.00078 0.00000 0.00055 -0.00007 2.09544 A3 1.62662 -0.01292 0.00000 0.07088 0.07075 1.69737 A4 2.09400 0.00428 0.00000 -0.00093 -0.00184 2.09216 A5 1.53549 0.00460 0.00000 0.00737 0.00758 1.54306 A6 1.63171 0.01139 0.00000 -0.00169 -0.00206 1.62965 A7 1.50717 0.01387 0.00000 -0.07642 -0.07610 1.43107 A8 2.09081 0.00177 0.00000 -0.00113 -0.00098 2.08983 A9 2.10474 0.00997 0.00000 0.00657 0.00578 2.11052 A10 2.08717 -0.01179 0.00000 -0.00634 -0.00614 2.08103 A11 2.08639 -0.01335 0.00000 -0.00699 -0.00684 2.07955 A12 2.10921 0.01304 0.00000 0.01009 0.00951 2.11872 A13 2.08721 0.00025 0.00000 -0.00370 -0.00352 2.08369 A14 2.09391 0.00407 0.00000 0.00147 0.00078 2.09469 A15 2.09900 0.00177 0.00000 0.00458 0.00484 2.10384 A16 1.47878 0.01392 0.00000 0.04111 0.04160 1.52038 A17 2.09026 -0.00585 0.00000 -0.00609 -0.00569 2.08457 A18 1.43092 -0.00862 0.00000 0.03363 0.03318 1.46410 A19 1.80786 -0.00230 0.00000 -0.06837 -0.06817 1.73969 A20 1.71241 0.00674 0.00000 -0.03730 -0.03763 1.67478 A21 2.03386 0.00652 0.00000 -0.01831 -0.01906 2.01480 A22 1.72614 -0.01456 0.00000 0.07752 0.07705 1.80319 A23 1.53968 0.00313 0.00000 -0.03287 -0.03250 1.50718 A24 1.53134 0.00976 0.00000 0.03585 0.03527 1.56661 A25 2.08629 -0.00194 0.00000 -0.01039 -0.01072 2.07557 A26 2.10658 -0.00813 0.00000 0.01039 0.00781 2.11439 A27 2.08609 0.01035 0.00000 -0.00809 -0.00911 2.07698 A28 1.42306 0.01350 0.00000 -0.07219 -0.07198 1.35109 A29 1.89027 -0.00402 0.00000 -0.03582 -0.03569 1.85458 A30 1.49467 -0.00049 0.00000 0.04930 0.04907 1.54374 A31 2.08997 0.01229 0.00000 -0.00236 -0.00323 2.08674 A32 2.10125 -0.00788 0.00000 0.00653 0.00775 2.10899 A33 2.09196 -0.00445 0.00000 -0.00417 -0.00452 2.08744 A34 1.64336 0.00194 0.00000 -0.04871 -0.04904 1.59432 D1 1.57262 0.00112 0.00000 0.05424 0.05387 1.62649 D2 -1.66315 -0.00216 0.00000 -0.03413 -0.03381 -1.69696 D3 0.01062 0.00338 0.00000 0.00563 0.00586 0.01648 D4 -3.06624 0.00173 0.00000 0.06791 0.06754 -2.99871 D5 0.10843 0.00371 0.00000 0.09976 0.09959 0.20802 D6 -0.01906 -0.00200 0.00000 -0.02099 -0.02107 -0.04012 D7 -3.12757 -0.00001 0.00000 0.01086 0.01099 -3.11658 D8 1.54609 0.01014 0.00000 -0.01349 -0.01360 1.53248 D9 -1.56243 0.01212 0.00000 0.01835 0.01845 -1.54397 D10 -0.01717 -0.00548 0.00000 -0.00978 -0.01051 -0.02767 D11 -2.10597 -0.00200 0.00000 -0.00261 -0.00355 -2.10952 D12 2.08428 -0.00645 0.00000 -0.00206 -0.00210 2.08217 D13 -0.01817 -0.00578 0.00000 -0.01036 -0.01116 -0.02933 D14 -2.10604 -0.00355 0.00000 0.00138 0.00195 -2.10409 D15 2.08893 -0.01316 0.00000 0.00951 0.01176 2.10068 D16 3.09640 0.00234 0.00000 -0.03193 -0.03231 3.06409 D17 -0.01592 0.00498 0.00000 -0.00773 -0.00815 -0.02408 D18 -0.01218 0.00407 0.00000 -0.00025 -0.00050 -0.01269 D19 -3.12450 0.00670 0.00000 0.02395 0.02365 -3.10086 D20 -0.04134 -0.00105 0.00000 -0.04161 -0.04160 -0.08294 D21 3.10474 0.00187 0.00000 -0.03260 -0.03256 3.07218 D22 1.31293 -0.00357 0.00000 0.02270 0.02204 1.33497 D23 3.12954 0.00181 0.00000 -0.01734 -0.01734 3.11220 D24 -0.00757 0.00473 0.00000 -0.00833 -0.00830 -0.01587 D25 -1.79938 -0.00071 0.00000 0.04697 0.04630 -1.75308 D26 1.34781 0.00624 0.00000 0.04099 0.04114 1.38895 D27 1.90017 0.00521 0.00000 0.01614 0.01620 1.91637 D28 -1.79825 0.00336 0.00000 0.03205 0.03222 -1.76602 D29 -1.24588 0.00233 0.00000 0.00720 0.00729 -1.23859 D30 -0.03354 -0.00389 0.00000 -0.02788 -0.02761 -0.06115 D31 0.51882 -0.00492 0.00000 -0.05274 -0.05254 0.46628 D32 -2.06339 0.00330 0.00000 0.05997 0.05864 -2.00475 D33 0.05384 0.00607 0.00000 0.04589 0.04642 0.10026 D34 2.12725 -0.00159 0.00000 0.04819 0.04805 2.17530 D35 -2.04897 0.01548 0.00000 0.02838 0.02914 -2.01983 D36 0.05608 0.00654 0.00000 0.04819 0.04907 0.10515 D37 0.01086 0.00343 0.00000 0.00594 0.00627 0.01713 D38 1.63422 -0.00167 0.00000 0.01034 0.00987 1.64409 D39 -1.60650 0.00220 0.00000 -0.08483 -0.08560 -1.69210 D40 -0.01306 0.00614 0.00000 -0.02518 -0.02543 -0.03850 D41 1.45105 0.00202 0.00000 -0.06615 -0.06606 1.38500 D42 -1.68519 0.01233 0.00000 -0.06575 -0.06587 -1.75106 D43 1.71502 -0.00545 0.00000 0.08696 0.08711 1.80213 D44 -3.10405 -0.00957 0.00000 0.04599 0.04649 -3.05757 D45 0.04289 0.00074 0.00000 0.04639 0.04668 0.08956 D46 -1.52569 -0.00227 0.00000 -0.00833 -0.00853 -1.53422 D47 -0.06158 -0.00639 0.00000 -0.04930 -0.04915 -0.11073 D48 3.08536 0.00392 0.00000 -0.04890 -0.04896 3.03640 D49 -0.03316 -0.00390 0.00000 -0.02772 -0.02763 -0.06079 D50 1.86382 -0.00980 0.00000 -0.03945 -0.03856 1.82526 D51 -1.27242 0.00047 0.00000 -0.03905 -0.03837 -1.31079 Item Value Threshold Converged? Maximum Force 0.055634 0.000450 NO RMS Force 0.014238 0.000300 NO Maximum Displacement 0.135454 0.001800 NO RMS Displacement 0.029605 0.001200 NO Predicted change in Energy=-2.034398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524007 0.651875 1.198908 2 1 0 -1.165360 0.814408 0.341402 3 1 0 -0.541248 1.363350 2.014537 4 6 0 0.131111 -0.534023 1.346376 5 1 0 0.663092 -0.743073 2.266139 6 6 0 0.195817 -1.504279 0.242578 7 1 0 0.784798 -2.405546 0.365863 8 6 0 -0.415915 -1.264956 -0.947099 9 1 0 -1.031436 -0.378098 -1.073290 10 1 0 -0.306526 -1.957138 -1.769999 11 6 0 0.295930 1.621816 -0.284828 12 1 0 0.995560 1.535229 0.529698 13 1 0 -0.314307 2.515913 -0.359626 14 6 0 0.321857 0.751090 -1.330745 15 1 0 -0.339651 0.907527 -2.171600 16 1 0 0.992265 -0.098124 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083083 0.000000 3 H 1.082471 1.868217 0.000000 4 C 1.362821 2.123459 2.120974 0.000000 5 H 2.119922 3.077922 2.439418 1.082899 0.000000 6 C 2.466113 2.690517 3.450565 1.471038 2.211917 7 H 3.428521 3.764548 4.322164 2.211631 2.527781 8 C 2.879457 2.558449 3.961690 2.468507 3.429506 9 H 2.545823 1.855091 3.578771 2.688980 3.762502 10 H 3.958366 3.588465 5.040184 3.453778 4.324873 11 C 1.953089 1.783099 2.460641 2.708438 3.497848 12 H 1.880756 2.285742 2.143845 2.386638 2.883821 13 H 2.438779 2.027523 2.648878 3.522918 4.297783 14 C 2.669171 2.238727 3.508665 2.975715 3.909800 15 H 3.385213 2.646818 4.215704 3.830906 4.839783 16 H 3.041620 2.877153 3.958057 2.844074 3.667247 6 7 8 9 10 6 C 0.000000 7 H 1.083688 0.000000 8 C 1.358979 2.113415 0.000000 9 H 2.122720 3.079027 1.086879 0.000000 10 H 2.123181 2.440075 1.080855 1.871968 0.000000 11 C 3.171853 4.108775 3.046109 2.526506 3.921429 12 H 3.156047 3.949806 3.466155 3.215448 4.379574 13 H 4.096928 5.094617 3.827587 3.065761 4.690139 14 C 2.752802 3.613467 2.180811 1.781222 2.814660 15 H 3.454242 4.321985 2.494975 1.826932 2.892868 16 H 2.254147 2.870452 1.868221 2.058906 2.310271 11 12 13 14 15 11 C 0.000000 12 H 1.077233 0.000000 13 H 1.085078 1.862361 0.000000 14 C 1.361168 2.128379 2.112434 0.000000 15 H 2.115202 3.077955 2.422973 1.081251 0.000000 16 H 2.129128 2.474324 3.078934 1.081950 1.869615 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 -0.547545 1.257352 0.495538 2 1 0 -0.774263 0.431428 1.158499 3 1 0 -1.188583 2.129592 0.499095 4 6 0 0.639814 1.290331 -0.172572 5 1 0 0.919165 2.176932 -0.728063 6 6 0 1.514301 0.108346 -0.218806 7 1 0 2.416688 0.142472 -0.817900 8 6 0 1.183165 -1.042793 0.423105 9 1 0 0.295164 -1.080401 1.048682 10 1 0 1.803441 -1.922801 0.327762 11 6 0 -1.645657 -0.158996 -0.280776 12 1 0 -1.498780 0.629086 -1.000349 13 1 0 -2.536656 -0.144922 0.338350 14 6 0 -0.865149 -1.274129 -0.288814 15 1 0 -1.084204 -2.083505 0.393849 16 1 0 -0.025547 -1.358547 -0.965982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7288424 3.8638596 2.4123291 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2111449685 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.003623 -0.000595 0.017897 Ang= 2.09 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) = 0.186580281883 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0087 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 -0.016588634 -0.043003574 0.038709813 2 1 -0.042060326 -0.004788059 0.010615992 3 1 -0.003917217 0.008959437 0.009185249 4 6 -0.008617187 -0.025653283 -0.031822371 5 1 0.006935296 -0.005941022 0.006724181 6 6 -0.015663324 0.024272097 0.026123882 7 1 0.006511501 -0.007491831 0.006284303 8 6 -0.006853082 -0.038772760 0.034004951 9 1 -0.034594042 -0.013531558 -0.002198318 10 1 -0.001188413 -0.004594797 -0.010707635 11 6 0.029715171 0.014430769 -0.052400187 12 1 0.031937141 0.017693382 0.002682510 13 1 -0.004142745 0.012837974 0.001925031 14 6 0.029396671 0.052859786 -0.005967258 15 1 -0.000757464 0.005662817 -0.017407824 16 1 0.029886655 0.007060624 -0.015752319 ------------------------------------------------------------------- Cartesian Forces: Max 0.052859786 RMS 0.022383223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047464768 RMS 0.011417271 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.00345 0.00850 0.01142 0.01421 0.01558 Eigenvalues --- 0.01702 0.01799 0.01989 0.02012 0.02271 Eigenvalues --- 0.02608 0.02703 0.02867 0.03452 0.03686 Eigenvalues --- 0.04366 0.05392 0.05716 0.06626 0.07355 Eigenvalues --- 0.07801 0.08456 0.09427 0.09768 0.10372 Eigenvalues --- 0.11223 0.11892 0.15877 0.26890 0.29938 Eigenvalues --- 0.31346 0.33241 0.37553 0.38873 0.40708 Eigenvalues --- 0.41013 0.41374 0.41740 0.42207 0.66859 Eigenvalues --- 0.67939 0.76895 Eigenvectors required to have negative eigenvalues: A7 A22 D43 A3 A28 1 -0.28400 0.27964 0.27646 0.26759 -0.26324 D5 D39 D42 D44 D4 1 0.25746 -0.23455 -0.20991 0.19918 0.18996 RFO step: Lambda0=1.080707227D-02 Lambda=-6.74056452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.02582107 RMS(Int)= 0.00081525 Iteration 2 RMS(Cart)= 0.00074579 RMS(Int)= 0.00040010 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00040010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04673 0.02219 0.00000 0.00634 0.00643 2.05316 R2 2.04557 0.01287 0.00000 0.00921 0.00921 2.05478 R3 2.57536 0.00704 0.00000 0.00734 0.00722 2.58257 R4 3.55411 0.04746 0.00000 0.13052 0.13027 3.68438 R5 3.36957 0.04564 0.00000 0.13575 0.13609 3.50566 R6 2.04638 0.01027 0.00000 0.00920 0.00920 2.05559 R7 2.77986 -0.03050 0.00000 -0.03351 -0.03384 2.74602 R8 2.04787 0.01048 0.00000 0.00980 0.00980 2.05767 R9 2.56810 0.00659 0.00000 0.00180 0.00159 2.56969 R10 2.05390 0.02420 0.00000 0.00936 0.00933 2.06324 R11 2.04252 0.01097 0.00000 0.00772 0.00772 2.05024 R12 3.53043 0.04102 0.00000 0.11327 0.11322 3.64364 R13 3.36602 0.02855 0.00000 0.08901 0.08897 3.45500 R14 3.45240 0.01910 0.00000 0.04251 0.04262 3.49503 R15 2.03568 0.02300 0.00000 0.00398 0.00409 2.03976 R16 2.05050 0.01278 0.00000 0.01044 0.01044 2.06094 R17 2.57223 0.00324 0.00000 0.00439 0.00473 2.57696 R18 2.04327 0.00751 0.00000 0.00831 0.00814 2.05141 R19 2.04459 0.01858 0.00000 0.00622 0.00647 2.05106 A1 2.08116 -0.00331 0.00000 -0.01052 -0.01174 2.06941 A2 2.09544 -0.00075 0.00000 0.00020 -0.00026 2.09519 A3 1.69737 -0.01064 0.00000 0.06693 0.06684 1.76421 A4 2.09216 0.00379 0.00000 -0.00153 -0.00223 2.08993 A5 1.54306 0.00363 0.00000 0.00107 0.00128 1.54434 A6 1.62965 0.00867 0.00000 -0.00322 -0.00347 1.62618 A7 1.43107 0.01151 0.00000 -0.07083 -0.07056 1.36051 A8 2.08983 0.00144 0.00000 0.00047 0.00054 2.09038 A9 2.11052 0.00745 0.00000 0.00395 0.00352 2.11404 A10 2.08103 -0.00896 0.00000 -0.00579 -0.00568 2.07534 A11 2.07955 -0.01028 0.00000 -0.00636 -0.00620 2.07335 A12 2.11872 0.00992 0.00000 0.00486 0.00438 2.12310 A13 2.08369 0.00026 0.00000 0.00066 0.00083 2.08452 A14 2.09469 0.00368 0.00000 0.00380 0.00341 2.09811 A15 2.10384 0.00154 0.00000 0.00487 0.00503 2.10887 A16 1.52038 0.01072 0.00000 0.02863 0.02858 1.54896 A17 2.08457 -0.00525 0.00000 -0.00882 -0.00867 2.07590 A18 1.46410 -0.00726 0.00000 0.02763 0.02736 1.49146 A19 1.73969 -0.00143 0.00000 -0.04509 -0.04483 1.69486 A20 1.67478 0.00574 0.00000 -0.03195 -0.03216 1.64262 A21 2.01480 0.00488 0.00000 -0.02166 -0.02215 1.99265 A22 1.80319 -0.01204 0.00000 0.06953 0.06919 1.87238 A23 1.50718 0.00240 0.00000 -0.02634 -0.02597 1.48122 A24 1.56661 0.00802 0.00000 0.02352 0.02310 1.58971 A25 2.07557 -0.00209 0.00000 -0.01303 -0.01324 2.06233 A26 2.11439 -0.00585 0.00000 0.00464 0.00280 2.11720 A27 2.07698 0.00853 0.00000 -0.00497 -0.00571 2.07127 A28 1.35109 0.01101 0.00000 -0.06600 -0.06593 1.28516 A29 1.85458 -0.00227 0.00000 -0.02227 -0.02208 1.83250 A30 1.54374 -0.00097 0.00000 0.04116 0.04100 1.58474 A31 2.08674 0.01001 0.00000 0.00344 0.00291 2.08964 A32 2.10899 -0.00561 0.00000 0.00333 0.00390 2.11289 A33 2.08744 -0.00444 0.00000 -0.00675 -0.00680 2.08065 A34 1.59432 0.00187 0.00000 -0.04118 -0.04132 1.55300 D1 1.62649 0.00045 0.00000 0.04364 0.04305 1.66953 D2 -1.69696 -0.00084 0.00000 -0.03048 -0.03055 -1.72751 D3 0.01648 0.00276 0.00000 0.00614 0.00623 0.02271 D4 -2.99871 0.00078 0.00000 0.05797 0.05780 -2.94091 D5 0.20802 0.00250 0.00000 0.08263 0.08252 0.29054 D6 -0.04012 -0.00126 0.00000 -0.01755 -0.01765 -0.05777 D7 -3.11658 0.00046 0.00000 0.00711 0.00707 -3.10951 D8 1.53248 0.00814 0.00000 -0.01825 -0.01829 1.51419 D9 -1.54397 0.00986 0.00000 0.00641 0.00643 -1.53754 D10 -0.02767 -0.00468 0.00000 -0.01150 -0.01211 -0.03978 D11 -2.10952 -0.00140 0.00000 -0.00368 -0.00432 -2.11384 D12 2.08217 -0.00539 0.00000 -0.00220 -0.00215 2.08002 D13 -0.02933 -0.00494 0.00000 -0.01218 -0.01283 -0.04216 D14 -2.10409 -0.00266 0.00000 0.00341 0.00373 -2.10036 D15 2.10068 -0.01051 0.00000 0.00910 0.01051 2.11119 D16 3.06409 0.00187 0.00000 -0.01808 -0.01817 3.04592 D17 -0.02408 0.00394 0.00000 0.00032 0.00015 -0.02393 D18 -0.01269 0.00321 0.00000 0.00623 0.00611 -0.00657 D19 -3.10086 0.00528 0.00000 0.02463 0.02444 -3.07642 D20 -0.08294 -0.00091 0.00000 -0.03844 -0.03841 -0.12135 D21 3.07218 0.00121 0.00000 -0.02514 -0.02508 3.04710 D22 1.33497 -0.00352 0.00000 0.01013 0.00984 1.34481 D23 3.11220 0.00147 0.00000 -0.01979 -0.01976 3.09244 D24 -0.01587 0.00360 0.00000 -0.00650 -0.00644 -0.02230 D25 -1.75308 -0.00114 0.00000 0.02878 0.02849 -1.72459 D26 1.38895 0.00454 0.00000 0.02909 0.02913 1.41808 D27 1.91637 0.00348 0.00000 0.00644 0.00661 1.92298 D28 -1.76602 0.00249 0.00000 0.01605 0.01616 -1.74986 D29 -1.23859 0.00143 0.00000 -0.00660 -0.00636 -1.24496 D30 -0.06115 -0.00302 0.00000 -0.02013 -0.01987 -0.08102 D31 0.46628 -0.00407 0.00000 -0.04278 -0.04239 0.42389 D32 -2.00475 0.00188 0.00000 0.03960 0.03907 -1.96568 D33 0.10026 0.00484 0.00000 0.03566 0.03616 0.13641 D34 2.17530 -0.00143 0.00000 0.03173 0.03173 2.20704 D35 -2.01983 0.01194 0.00000 0.02433 0.02490 -1.99493 D36 0.10515 0.00539 0.00000 0.03795 0.03867 0.14382 D37 0.01713 0.00283 0.00000 0.00662 0.00681 0.02394 D38 1.64409 -0.00174 0.00000 0.01162 0.01095 1.65504 D39 -1.69210 0.00274 0.00000 -0.06811 -0.06875 -1.76085 D40 -0.03850 0.00514 0.00000 -0.01858 -0.01858 -0.05707 D41 1.38500 0.00188 0.00000 -0.04993 -0.04979 1.33520 D42 -1.75106 0.00993 0.00000 -0.05592 -0.05594 -1.80700 D43 1.80213 -0.00499 0.00000 0.07892 0.07902 1.88115 D44 -3.05757 -0.00825 0.00000 0.04757 0.04780 -3.00976 D45 0.08956 -0.00021 0.00000 0.04158 0.04166 0.13122 D46 -1.53422 -0.00167 0.00000 -0.00176 -0.00189 -1.53610 D47 -0.11073 -0.00493 0.00000 -0.03310 -0.03310 -0.14383 D48 3.03640 0.00312 0.00000 -0.03909 -0.03925 2.99715 D49 -0.06079 -0.00308 0.00000 -0.02035 -0.02027 -0.08105 D50 1.82526 -0.00728 0.00000 -0.02051 -0.01984 1.80542 D51 -1.31079 0.00072 0.00000 -0.02654 -0.02599 -1.33678 Item Value Threshold Converged? Maximum Force 0.047465 0.000450 NO RMS Force 0.011417 0.000300 NO Maximum Displacement 0.120216 0.001800 NO RMS Displacement 0.025887 0.001200 NO Predicted change in Energy=-1.748114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533488 0.653624 1.194642 2 1 0 -1.228976 0.795076 0.371998 3 1 0 -0.544595 1.368662 2.013735 4 6 0 0.113946 -0.540411 1.345683 5 1 0 0.659788 -0.746478 2.263743 6 6 0 0.181446 -1.501178 0.257587 7 1 0 0.782282 -2.399866 0.387959 8 6 0 -0.416952 -1.265386 -0.940510 9 1 0 -1.059398 -0.392347 -1.071394 10 1 0 -0.285932 -1.950158 -1.771782 11 6 0 0.308486 1.605238 -0.277075 12 1 0 1.053402 1.550000 0.502119 13 1 0 -0.307767 2.503024 -0.337343 14 6 0 0.335666 0.757338 -1.344745 15 1 0 -0.348852 0.912432 -2.172885 16 1 0 1.032924 -0.073600 -1.382328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086488 0.000000 3 H 1.087343 1.868871 0.000000 4 C 1.366639 2.129560 2.127094 0.000000 5 H 2.127715 3.085858 2.446806 1.087769 0.000000 6 C 2.456089 2.697251 3.441972 1.453129 2.196144 7 H 3.421372 3.775323 4.313415 2.195787 2.503450 8 C 2.873161 2.574405 3.960058 2.456445 3.419923 9 H 2.550599 1.876728 3.589456 2.690896 3.768839 10 H 3.954824 3.608522 5.040993 3.444688 4.316097 11 C 1.944336 1.855114 2.455916 2.697221 3.479905 12 H 1.949692 2.407508 2.207138 2.442130 2.920969 13 H 2.412097 2.066126 2.621151 3.503272 4.273298 14 C 2.686014 2.323087 3.525331 2.995282 3.922716 15 H 3.382501 2.695333 4.215951 3.834743 4.842830 16 H 3.102140 2.991395 4.012720 2.916244 3.726369 6 7 8 9 10 6 C 0.000000 7 H 1.088871 0.000000 8 C 1.359821 2.118971 0.000000 9 H 2.129645 3.090571 1.091817 0.000000 10 H 2.130343 2.451082 1.084939 1.874985 0.000000 11 C 3.154651 4.087495 3.034286 2.548018 3.902348 12 H 3.182733 3.960805 3.488484 3.273008 4.383554 13 H 4.077610 5.074701 3.817937 3.080089 4.678559 14 C 2.773472 3.629004 2.195735 1.828305 2.810566 15 H 3.466111 4.336901 2.503253 1.849488 2.891239 16 H 2.335019 2.933982 1.928133 2.139180 2.326484 11 12 13 14 15 11 C 0.000000 12 H 1.079396 0.000000 13 H 1.090605 1.861648 0.000000 14 C 1.363668 2.134096 2.115722 0.000000 15 H 2.122774 3.086820 2.429173 1.085558 0.000000 16 H 2.136560 2.487496 3.086816 1.085375 1.872577 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 -0.510010 1.273095 0.494696 2 1 0 -0.729638 0.494978 1.220474 3 1 0 -1.128437 2.167420 0.487963 4 6 0 0.681042 1.267294 -0.175426 5 1 0 0.978371 2.137822 -0.755960 6 6 0 1.512408 0.076293 -0.219352 7 1 0 2.408585 0.084762 -0.837765 8 6 0 1.155159 -1.067258 0.423904 9 1 0 0.285189 -1.077753 1.083530 10 1 0 1.739896 -1.974221 0.311689 11 6 0 -1.636190 -0.109029 -0.281121 12 1 0 -1.508015 0.634019 -1.053485 13 1 0 -2.523326 -0.047472 0.350241 14 6 0 -0.913914 -1.265706 -0.283776 15 1 0 -1.147917 -2.048107 0.431435 16 1 0 -0.105678 -1.419579 -0.991673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7024293 3.8578618 2.4136874 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9337243842 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.003150 -0.001872 0.014205 Ang= 1.68 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) = 0.168800549545 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0079 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 -0.016600538 -0.034565696 0.031082047 2 1 -0.034870695 -0.004232550 0.009670705 3 1 -0.002680950 0.006849478 0.006183853 4 6 -0.005746407 -0.018567525 -0.022986563 5 1 0.005155291 -0.004244348 0.004783133 6 6 -0.011279433 0.017108184 0.018623200 7 1 0.004543808 -0.005427611 0.004855509 8 6 -0.007243135 -0.029825440 0.027190703 9 1 -0.029064187 -0.014712670 -0.001520045 10 1 -0.001160196 -0.002954806 -0.007843016 11 6 0.025689149 0.013711160 -0.042884137 12 1 0.027557864 0.014703867 0.001702670 13 1 -0.002908474 0.009153845 0.002234699 14 6 0.023672987 0.040626730 -0.003280734 15 1 0.000489905 0.005011678 -0.013871842 16 1 0.024445010 0.007365706 -0.013940181 ------------------------------------------------------------------- Cartesian Forces: Max 0.042884137 RMS 0.017990210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039501128 RMS 0.009044375 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.00519 0.00850 0.01141 0.01419 0.01556 Eigenvalues --- 0.01698 0.01797 0.01982 0.02003 0.02267 Eigenvalues --- 0.02611 0.02688 0.02855 0.03411 0.03632 Eigenvalues --- 0.04353 0.05325 0.05695 0.06607 0.07256 Eigenvalues --- 0.07768 0.08408 0.09308 0.09665 0.10312 Eigenvalues --- 0.11195 0.11839 0.15831 0.26832 0.29746 Eigenvalues --- 0.31091 0.33172 0.37464 0.38783 0.40708 Eigenvalues --- 0.41005 0.41366 0.41717 0.42147 0.66812 Eigenvalues --- 0.67855 0.76611 Eigenvectors required to have negative eigenvalues: A7 D43 A22 A3 A28 1 -0.28648 0.27876 0.27606 0.27317 -0.26285 D5 D39 D42 D44 D4 1 0.25719 -0.23413 -0.20905 0.20572 0.19461 RFO step: Lambda0=5.453564031D-03 Lambda=-5.16411120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02420986 RMS(Int)= 0.00060678 Iteration 2 RMS(Cart)= 0.00055232 RMS(Int)= 0.00028737 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00028737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05316 0.01612 0.00000 0.00511 0.00522 2.05838 R2 2.05478 0.00919 0.00000 0.00757 0.00757 2.06235 R3 2.58257 0.00548 0.00000 0.00642 0.00635 2.58892 R4 3.68438 0.03950 0.00000 0.13753 0.13742 3.82181 R5 3.50566 0.03790 0.00000 0.14587 0.14603 3.65169 R6 2.05559 0.00743 0.00000 0.00763 0.00763 2.06321 R7 2.74602 -0.02150 0.00000 -0.02549 -0.02571 2.72031 R8 2.05767 0.00757 0.00000 0.00800 0.00800 2.06567 R9 2.56969 0.00540 0.00000 0.00146 0.00130 2.57099 R10 2.06324 0.01711 0.00000 0.00576 0.00577 2.06901 R11 2.05024 0.00773 0.00000 0.00614 0.00614 2.05637 R12 3.64364 0.03370 0.00000 0.11906 0.11896 3.76260 R13 3.45500 0.02417 0.00000 0.09927 0.09924 3.55424 R14 3.49503 0.01620 0.00000 0.05133 0.05154 3.54656 R15 2.03976 0.01716 0.00000 0.00500 0.00504 2.04480 R16 2.06094 0.00906 0.00000 0.00812 0.00812 2.06906 R17 2.57696 0.00278 0.00000 0.00358 0.00380 2.58076 R18 2.05141 0.00556 0.00000 0.00688 0.00662 2.05803 R19 2.05106 0.01337 0.00000 0.00449 0.00465 2.05572 A1 2.06941 -0.00273 0.00000 -0.01227 -0.01302 2.05640 A2 2.09519 -0.00059 0.00000 0.00011 -0.00019 2.09499 A3 1.76421 -0.00839 0.00000 0.05855 0.05852 1.82273 A4 2.08993 0.00320 0.00000 -0.00120 -0.00168 2.08826 A5 1.54434 0.00267 0.00000 -0.00190 -0.00170 1.54264 A6 1.62618 0.00645 0.00000 -0.00472 -0.00495 1.62123 A7 1.36051 0.00915 0.00000 -0.06073 -0.06057 1.29994 A8 2.09038 0.00105 0.00000 0.00035 0.00039 2.09077 A9 2.11404 0.00559 0.00000 0.00307 0.00282 2.11686 A10 2.07534 -0.00672 0.00000 -0.00483 -0.00477 2.07058 A11 2.07335 -0.00779 0.00000 -0.00533 -0.00521 2.06814 A12 2.12310 0.00752 0.00000 0.00274 0.00240 2.12551 A13 2.08452 0.00017 0.00000 0.00167 0.00180 2.08632 A14 2.09811 0.00310 0.00000 0.00456 0.00435 2.10246 A15 2.10887 0.00132 0.00000 0.00494 0.00503 2.11390 A16 1.54896 0.00795 0.00000 0.02098 0.02077 1.56973 A17 2.07590 -0.00445 0.00000 -0.00983 -0.00979 2.06611 A18 1.49146 -0.00564 0.00000 0.02527 0.02509 1.51655 A19 1.69486 -0.00100 0.00000 -0.03403 -0.03375 1.66111 A20 1.64262 0.00452 0.00000 -0.02951 -0.02967 1.61295 A21 1.99265 0.00347 0.00000 -0.02453 -0.02488 1.96777 A22 1.87238 -0.00958 0.00000 0.05779 0.05758 1.92996 A23 1.48122 0.00175 0.00000 -0.02190 -0.02159 1.45963 A24 1.58971 0.00625 0.00000 0.01584 0.01557 1.60528 A25 2.06233 -0.00193 0.00000 -0.01372 -0.01377 2.04856 A26 2.11720 -0.00418 0.00000 0.00045 -0.00073 2.11646 A27 2.07127 0.00694 0.00000 -0.00147 -0.00195 2.06932 A28 1.28516 0.00864 0.00000 -0.05611 -0.05610 1.22906 A29 1.83250 -0.00121 0.00000 -0.01416 -0.01402 1.81848 A30 1.58474 -0.00097 0.00000 0.03651 0.03639 1.62113 A31 2.08964 0.00791 0.00000 0.00574 0.00532 2.09497 A32 2.11289 -0.00393 0.00000 0.00274 0.00304 2.11593 A33 2.08065 -0.00398 0.00000 -0.00848 -0.00841 2.07224 A34 1.55300 0.00143 0.00000 -0.03710 -0.03718 1.51582 D1 1.66953 -0.00009 0.00000 0.03350 0.03293 1.70246 D2 -1.72751 -0.00014 0.00000 -0.02511 -0.02529 -1.75279 D3 0.02271 0.00216 0.00000 0.00578 0.00580 0.02850 D4 -2.94091 0.00024 0.00000 0.04863 0.04855 -2.89236 D5 0.29054 0.00157 0.00000 0.06733 0.06726 0.35780 D6 -0.05777 -0.00069 0.00000 -0.01229 -0.01238 -0.07015 D7 -3.10951 0.00064 0.00000 0.00642 0.00633 -3.10318 D8 1.51419 0.00626 0.00000 -0.01724 -0.01725 1.49694 D9 -1.53754 0.00759 0.00000 0.00146 0.00147 -1.53608 D10 -0.03978 -0.00385 0.00000 -0.01183 -0.01229 -0.05207 D11 -2.11384 -0.00097 0.00000 -0.00345 -0.00387 -2.11772 D12 2.08002 -0.00431 0.00000 -0.00214 -0.00212 2.07790 D13 -0.04216 -0.00405 0.00000 -0.01249 -0.01297 -0.05513 D14 -2.10036 -0.00195 0.00000 0.00493 0.00513 -2.09523 D15 2.11119 -0.00830 0.00000 0.00725 0.00812 2.11931 D16 3.04592 0.00157 0.00000 -0.01132 -0.01133 3.03459 D17 -0.02393 0.00310 0.00000 0.00358 0.00351 -0.02042 D18 -0.00657 0.00250 0.00000 0.00697 0.00692 0.00035 D19 -3.07642 0.00403 0.00000 0.02187 0.02175 -3.05467 D20 -0.12135 -0.00078 0.00000 -0.03502 -0.03497 -0.15632 D21 3.04710 0.00077 0.00000 -0.02057 -0.02049 3.02660 D22 1.34481 -0.00290 0.00000 0.00625 0.00610 1.35091 D23 3.09244 0.00108 0.00000 -0.01975 -0.01971 3.07273 D24 -0.02230 0.00263 0.00000 -0.00530 -0.00523 -0.02753 D25 -1.72459 -0.00105 0.00000 0.02152 0.02136 -1.70323 D26 1.41808 0.00325 0.00000 0.02303 0.02302 1.44109 D27 1.92298 0.00216 0.00000 0.00159 0.00182 1.92481 D28 -1.74986 0.00182 0.00000 0.00907 0.00915 -1.74071 D29 -1.24496 0.00073 0.00000 -0.01236 -0.01204 -1.25700 D30 -0.08102 -0.00230 0.00000 -0.01573 -0.01551 -0.09653 D31 0.42389 -0.00339 0.00000 -0.03716 -0.03670 0.38719 D32 -1.96568 0.00121 0.00000 0.03005 0.02980 -1.93588 D33 0.13641 0.00390 0.00000 0.03061 0.03110 0.16752 D34 2.20704 -0.00112 0.00000 0.02396 0.02401 2.23105 D35 -1.99493 0.00910 0.00000 0.02068 0.02113 -1.97380 D36 0.14382 0.00442 0.00000 0.03283 0.03347 0.17729 D37 0.02394 0.00221 0.00000 0.00634 0.00641 0.03035 D38 1.65504 -0.00169 0.00000 0.00774 0.00710 1.66214 D39 -1.76085 0.00286 0.00000 -0.05360 -0.05407 -1.81492 D40 -0.05707 0.00413 0.00000 -0.01335 -0.01325 -0.07033 D41 1.33520 0.00154 0.00000 -0.03950 -0.03935 1.29585 D42 -1.80700 0.00761 0.00000 -0.04988 -0.04984 -1.85684 D43 1.88115 -0.00428 0.00000 0.06642 0.06647 1.94761 D44 -3.00976 -0.00687 0.00000 0.04027 0.04037 -2.96939 D45 0.13122 -0.00080 0.00000 0.02989 0.02988 0.16110 D46 -1.53610 -0.00108 0.00000 0.00290 0.00280 -1.53331 D47 -0.14383 -0.00367 0.00000 -0.02325 -0.02330 -0.16713 D48 2.99715 0.00241 0.00000 -0.03362 -0.03379 2.96336 D49 -0.08105 -0.00237 0.00000 -0.01621 -0.01614 -0.09719 D50 1.80542 -0.00526 0.00000 -0.00913 -0.00858 1.79684 D51 -1.33678 0.00079 0.00000 -0.01945 -0.01894 -1.35572 Item Value Threshold Converged? Maximum Force 0.039501 0.000450 NO RMS Force 0.009044 0.000300 NO Maximum Displacement 0.112445 0.001800 NO RMS Displacement 0.024256 0.001200 NO Predicted change in Energy=-1.518132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546839 0.652045 1.191586 2 1 0 -1.288479 0.774601 0.403287 3 1 0 -0.552339 1.371243 2.012417 4 6 0 0.099502 -0.546159 1.344710 5 1 0 0.659663 -0.747269 2.260033 6 6 0 0.168988 -1.500845 0.269547 7 1 0 0.780789 -2.396365 0.406015 8 6 0 -0.420938 -1.268605 -0.934212 9 1 0 -1.088473 -0.411301 -1.069020 10 1 0 -0.273779 -1.946421 -1.772697 11 6 0 0.324789 1.596192 -0.272349 12 1 0 1.107028 1.569158 0.474801 13 1 0 -0.297657 2.495835 -0.317210 14 6 0 0.350559 0.765300 -1.355880 15 1 0 -0.352248 0.914833 -2.174267 16 1 0 1.071417 -0.046271 -1.427357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089250 0.000000 3 H 1.091348 1.867401 0.000000 4 C 1.369998 2.134755 2.132407 0.000000 5 H 2.134315 3.091739 2.453233 1.091806 0.000000 6 C 2.448979 2.705503 3.436102 1.439524 2.184187 7 H 3.416507 3.786410 4.307276 2.183704 2.484265 8 C 2.867710 2.591567 3.958369 2.446686 3.412138 9 H 2.556249 1.901066 3.600022 2.693616 3.775108 10 H 3.951399 3.628840 5.040989 3.437775 4.309546 11 C 1.947884 1.932389 2.457664 2.693567 3.466541 12 H 2.022413 2.524854 2.270888 2.499283 2.958550 13 H 2.395437 2.112698 2.599372 3.489046 4.251631 14 C 2.703282 2.404413 3.539466 3.012664 3.931696 15 H 3.381699 2.745902 4.216239 3.836897 4.842474 16 H 3.156779 3.097449 4.059307 2.979742 3.775947 6 7 8 9 10 6 C 0.000000 7 H 1.093106 0.000000 8 C 1.360508 2.124193 0.000000 9 H 2.135433 3.100055 1.094872 0.000000 10 H 2.136666 2.461980 1.088185 1.874961 0.000000 11 C 3.147946 4.075368 3.033354 2.581089 3.893512 12 H 3.216670 3.979514 3.517513 3.335540 4.395130 13 H 4.066386 5.061593 3.816661 3.105165 4.674682 14 C 2.794709 3.644928 2.215803 1.880822 2.813710 15 H 3.475545 4.348063 2.511943 1.876760 2.890361 16 H 2.410321 2.994771 1.991084 2.219634 2.353589 11 12 13 14 15 11 C 0.000000 12 H 1.082064 0.000000 13 H 1.094902 1.859880 0.000000 14 C 1.365681 2.137715 2.119852 0.000000 15 H 2.130710 3.094381 2.439511 1.089062 0.000000 16 H 2.142238 2.495813 3.093395 1.087839 1.873077 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 -0.467641 1.288930 0.498545 2 1 0 -0.677681 0.558114 1.278454 3 1 0 -1.063857 2.202891 0.482990 4 6 0 0.720455 1.243155 -0.182064 5 1 0 1.031478 2.096157 -0.788440 6 6 0 1.512072 0.041574 -0.224183 7 1 0 2.399308 0.023686 -0.862439 8 6 0 1.130589 -1.091018 0.425963 9 1 0 0.283062 -1.074544 1.118907 10 1 0 1.679162 -2.022579 0.301834 11 6 0 -1.633633 -0.062043 -0.282216 12 1 0 -1.525113 0.639893 -1.098532 13 1 0 -2.511759 0.047479 0.362539 14 6 0 -0.964404 -1.252503 -0.277393 15 1 0 -1.206523 -2.010898 0.465756 16 1 0 -0.192710 -1.468772 -1.012993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6749318 3.8320038 2.4095282 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5963759257 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.003223 -0.002862 0.014284 Ang= 1.71 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) = 0.153396257782 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0071 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 -0.015584207 -0.028159739 0.025380974 2 1 -0.028084948 -0.003476569 0.008155537 3 1 -0.001645038 0.005104957 0.003830623 4 6 -0.003876753 -0.011897951 -0.015504016 5 1 0.003699773 -0.002891640 0.003211272 6 6 -0.007805775 0.011161598 0.012016384 7 1 0.002964911 -0.003772436 0.003611598 8 6 -0.006897099 -0.022472377 0.021247103 9 1 -0.024287979 -0.014663448 -0.000965358 10 1 -0.001076837 -0.001838903 -0.005489532 11 6 0.021897874 0.012729134 -0.035372532 12 1 0.022886130 0.011711447 0.001205949 13 1 -0.002049291 0.006136380 0.002294659 14 6 0.018675924 0.030748469 -0.000917465 15 1 0.001353293 0.004426432 -0.010742408 16 1 0.019830023 0.007154645 -0.011962789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035372532 RMS 0.014326843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032167811 RMS 0.007054480 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.00276 0.00850 0.01140 0.01417 0.01550 Eigenvalues --- 0.01694 0.01794 0.01961 0.01992 0.02261 Eigenvalues --- 0.02595 0.02671 0.02840 0.03351 0.03582 Eigenvalues --- 0.04338 0.05251 0.05662 0.06578 0.07143 Eigenvalues --- 0.07654 0.08329 0.09015 0.09462 0.10261 Eigenvalues --- 0.11168 0.11762 0.15778 0.26811 0.29517 Eigenvalues --- 0.30803 0.33090 0.37347 0.38653 0.40707 Eigenvalues --- 0.40996 0.41357 0.41691 0.42090 0.66763 Eigenvalues --- 0.67773 0.76502 Eigenvectors required to have negative eigenvalues: A7 D43 A3 A22 D5 1 -0.27884 0.27585 0.26808 0.26594 0.26192 A28 D39 D42 D44 D4 1 -0.25537 -0.23881 -0.20863 0.20159 0.19802 RFO step: Lambda0=3.400982315D-03 Lambda=-3.99793282D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.02405588 RMS(Int)= 0.00058291 Iteration 2 RMS(Cart)= 0.00053940 RMS(Int)= 0.00028084 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00028084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05838 0.01166 0.00000 0.00432 0.00442 2.06280 R2 2.06235 0.00625 0.00000 0.00577 0.00577 2.06812 R3 2.58892 0.00345 0.00000 0.00536 0.00527 2.59420 R4 3.82181 0.03217 0.00000 0.13515 0.13508 3.95688 R5 3.65169 0.03089 0.00000 0.14467 0.14477 3.79646 R6 2.06321 0.00512 0.00000 0.00538 0.00538 2.06859 R7 2.72031 -0.01378 0.00000 -0.01435 -0.01456 2.70575 R8 2.06567 0.00520 0.00000 0.00562 0.00562 2.07130 R9 2.57099 0.00405 0.00000 0.00153 0.00140 2.57239 R10 2.06901 0.01181 0.00000 0.00259 0.00264 2.07165 R11 2.05637 0.00523 0.00000 0.00442 0.00442 2.06079 R12 3.76260 0.02715 0.00000 0.11848 0.11836 3.88096 R13 3.55424 0.02018 0.00000 0.10393 0.10394 3.65818 R14 3.54656 0.01349 0.00000 0.05430 0.05454 3.60110 R15 2.04480 0.01273 0.00000 0.00500 0.00503 2.04984 R16 2.06906 0.00611 0.00000 0.00608 0.00608 2.07515 R17 2.58076 0.00176 0.00000 0.00376 0.00397 2.58473 R18 2.05803 0.00395 0.00000 0.00501 0.00469 2.06272 R19 2.05572 0.00946 0.00000 0.00272 0.00289 2.05860 A1 2.05640 -0.00216 0.00000 -0.01287 -0.01350 2.04289 A2 2.09499 -0.00035 0.00000 0.00006 -0.00019 2.09480 A3 1.82273 -0.00665 0.00000 0.05776 0.05774 1.88047 A4 2.08826 0.00262 0.00000 -0.00233 -0.00273 2.08552 A5 1.54264 0.00193 0.00000 -0.00224 -0.00207 1.54057 A6 1.62123 0.00464 0.00000 -0.00776 -0.00798 1.61325 A7 1.29994 0.00727 0.00000 -0.05927 -0.05913 1.24080 A8 2.09077 0.00074 0.00000 0.00084 0.00090 2.09166 A9 2.11686 0.00405 0.00000 0.00063 0.00038 2.11724 A10 2.07058 -0.00485 0.00000 -0.00312 -0.00305 2.06753 A11 2.06814 -0.00573 0.00000 -0.00356 -0.00346 2.06468 A12 2.12551 0.00560 0.00000 0.00042 0.00013 2.12563 A13 2.08632 0.00005 0.00000 0.00206 0.00216 2.08848 A14 2.10246 0.00256 0.00000 0.00460 0.00441 2.10687 A15 2.11390 0.00103 0.00000 0.00341 0.00344 2.11734 A16 1.56973 0.00571 0.00000 0.01778 0.01753 1.58726 A17 2.06611 -0.00362 0.00000 -0.00860 -0.00856 2.05755 A18 1.51655 -0.00416 0.00000 0.03036 0.03019 1.54674 A19 1.66111 -0.00071 0.00000 -0.03366 -0.03336 1.62775 A20 1.61295 0.00336 0.00000 -0.03505 -0.03517 1.57777 A21 1.96777 0.00230 0.00000 -0.03146 -0.03179 1.93598 A22 1.92996 -0.00764 0.00000 0.05578 0.05561 1.98557 A23 1.45963 0.00120 0.00000 -0.02235 -0.02206 1.43757 A24 1.60528 0.00482 0.00000 0.01351 0.01329 1.61857 A25 2.04856 -0.00165 0.00000 -0.01277 -0.01271 2.03585 A26 2.11646 -0.00286 0.00000 -0.00194 -0.00308 2.11339 A27 2.06932 0.00550 0.00000 -0.00194 -0.00236 2.06696 A28 1.22906 0.00684 0.00000 -0.05483 -0.05483 1.17423 A29 1.81848 -0.00044 0.00000 -0.01237 -0.01224 1.80624 A30 1.62113 -0.00084 0.00000 0.03935 0.03919 1.66033 A31 2.09497 0.00603 0.00000 0.00384 0.00338 2.09835 A32 2.11593 -0.00263 0.00000 0.00396 0.00418 2.12011 A33 2.07224 -0.00336 0.00000 -0.00795 -0.00781 2.06443 A34 1.51582 0.00100 0.00000 -0.04024 -0.04029 1.47553 D1 1.70246 -0.00047 0.00000 0.03038 0.02984 1.73230 D2 -1.75279 0.00042 0.00000 -0.02304 -0.02324 -1.77604 D3 0.02850 0.00164 0.00000 0.00486 0.00489 0.03339 D4 -2.89236 -0.00023 0.00000 0.04656 0.04650 -2.84586 D5 0.35780 0.00079 0.00000 0.06462 0.06454 0.42234 D6 -0.07015 -0.00019 0.00000 -0.00971 -0.00978 -0.07993 D7 -3.10318 0.00082 0.00000 0.00835 0.00826 -3.09492 D8 1.49694 0.00480 0.00000 -0.01681 -0.01680 1.48014 D9 -1.53608 0.00582 0.00000 0.00124 0.00124 -1.53484 D10 -0.05207 -0.00309 0.00000 -0.01098 -0.01139 -0.06346 D11 -2.11772 -0.00068 0.00000 -0.00318 -0.00358 -2.12130 D12 2.07790 -0.00337 0.00000 -0.00077 -0.00083 2.07707 D13 -0.05513 -0.00323 0.00000 -0.01156 -0.01199 -0.06712 D14 -2.09523 -0.00140 0.00000 0.00661 0.00684 -2.08839 D15 2.11931 -0.00639 0.00000 0.00955 0.01035 2.12966 D16 3.03459 0.00129 0.00000 -0.01210 -0.01207 3.02252 D17 -0.02042 0.00240 0.00000 0.00238 0.00234 -0.01808 D18 0.00035 0.00197 0.00000 0.00551 0.00549 0.00584 D19 -3.05467 0.00308 0.00000 0.01999 0.01990 -3.03476 D20 -0.15632 -0.00068 0.00000 -0.03751 -0.03744 -0.19376 D21 3.02660 0.00046 0.00000 -0.02034 -0.02024 3.00637 D22 1.35091 -0.00224 0.00000 0.00804 0.00793 1.35884 D23 3.07273 0.00072 0.00000 -0.02261 -0.02256 3.05017 D24 -0.02753 0.00185 0.00000 -0.00544 -0.00536 -0.03289 D25 -1.70323 -0.00084 0.00000 0.02293 0.02281 -1.68042 D26 1.44109 0.00228 0.00000 0.02401 0.02397 1.46507 D27 1.92481 0.00118 0.00000 0.00185 0.00219 1.92700 D28 -1.74071 0.00128 0.00000 0.00757 0.00761 -1.73310 D29 -1.25700 0.00018 0.00000 -0.01459 -0.01417 -1.27117 D30 -0.09653 -0.00171 0.00000 -0.01424 -0.01407 -0.11059 D31 0.38719 -0.00281 0.00000 -0.03640 -0.03584 0.35134 D32 -1.93588 0.00080 0.00000 0.02775 0.02752 -1.90836 D33 0.16752 0.00314 0.00000 0.03022 0.03079 0.19831 D34 2.23105 -0.00079 0.00000 0.02426 0.02427 2.25532 D35 -1.97380 0.00675 0.00000 0.01782 0.01828 -1.95552 D36 0.17729 0.00359 0.00000 0.03241 0.03310 0.21039 D37 0.03035 0.00168 0.00000 0.00544 0.00552 0.03587 D38 1.66214 -0.00169 0.00000 0.00368 0.00310 1.66524 D39 -1.81492 0.00266 0.00000 -0.05208 -0.05253 -1.86745 D40 -0.07033 0.00330 0.00000 -0.01204 -0.01194 -0.08227 D41 1.29585 0.00128 0.00000 -0.03799 -0.03782 1.25804 D42 -1.85684 0.00566 0.00000 -0.05376 -0.05372 -1.91056 D43 1.94761 -0.00361 0.00000 0.06444 0.06443 2.01205 D44 -2.96939 -0.00563 0.00000 0.03849 0.03855 -2.93083 D45 0.16110 -0.00125 0.00000 0.02271 0.02265 0.18375 D46 -1.53331 -0.00056 0.00000 0.00602 0.00592 -1.52739 D47 -0.16713 -0.00258 0.00000 -0.01993 -0.01996 -0.18709 D48 2.96336 0.00180 0.00000 -0.03570 -0.03586 2.92750 D49 -0.09719 -0.00179 0.00000 -0.01505 -0.01503 -0.11222 D50 1.79684 -0.00354 0.00000 -0.00301 -0.00241 1.79442 D51 -1.35572 0.00084 0.00000 -0.01851 -0.01795 -1.37367 Item Value Threshold Converged? Maximum Force 0.032168 0.000450 NO RMS Force 0.007054 0.000300 NO Maximum Displacement 0.108990 0.001800 NO RMS Displacement 0.024128 0.001200 NO Predicted change in Energy=-1.173929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562364 0.651306 1.187832 2 1 0 -1.346154 0.754169 0.435067 3 1 0 -0.562318 1.375418 2.008426 4 6 0 0.085417 -0.548734 1.345417 5 1 0 0.658807 -0.742597 2.257506 6 6 0 0.158289 -1.500672 0.278357 7 1 0 0.781976 -2.391110 0.418108 8 6 0 -0.426150 -1.270350 -0.929278 9 1 0 -1.120880 -0.433176 -1.064560 10 1 0 -0.262782 -1.939383 -1.774825 11 6 0 0.343169 1.584994 -0.266355 12 1 0 1.159479 1.585256 0.447979 13 1 0 -0.285345 2.484964 -0.296281 14 6 0 0.365838 0.769806 -1.364433 15 1 0 -0.354345 0.915184 -2.171692 16 1 0 1.109341 -0.019105 -1.471863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091588 0.000000 3 H 1.094401 1.864352 0.000000 4 C 1.372789 2.139086 2.135767 0.000000 5 H 2.139726 3.095394 2.457473 1.094653 0.000000 6 C 2.444892 2.715182 3.432828 1.431822 2.177665 7 H 3.414092 3.797632 4.303833 2.177027 2.473086 8 C 2.862424 2.608931 3.955848 2.440629 3.407528 9 H 2.561506 1.925985 3.609189 2.697498 3.781421 10 H 3.946993 3.648635 5.038910 3.433811 4.305963 11 C 1.951005 2.008999 2.457328 2.686455 3.447779 12 H 2.093893 2.639900 2.333155 2.552042 2.990645 13 H 2.375212 2.157739 2.572836 3.469288 4.222606 14 C 2.718392 2.483819 3.550270 3.026627 3.935941 15 H 3.376285 2.793707 4.210517 3.834905 4.836580 16 H 3.212168 3.203715 4.105064 3.044010 3.825522 6 7 8 9 10 6 C 0.000000 7 H 1.096082 0.000000 8 C 1.361250 2.128643 0.000000 9 H 2.139917 3.106874 1.096271 0.000000 10 H 2.141338 2.470735 1.090525 1.873357 0.000000 11 C 3.138826 4.058380 3.030563 2.617935 3.881223 12 H 3.248708 3.994358 3.544791 3.400277 4.403041 13 H 4.051211 5.042383 3.810892 3.131120 4.664917 14 C 2.810143 3.652672 2.231332 1.935825 2.811278 15 H 3.478777 4.350847 2.515016 1.905621 2.883477 16 H 2.482501 3.050503 2.053716 2.304612 2.379490 11 12 13 14 15 11 C 0.000000 12 H 1.084728 0.000000 13 H 1.098121 1.857663 0.000000 14 C 1.367780 2.140015 2.122912 0.000000 15 H 2.136698 3.098924 2.446658 1.091542 0.000000 16 H 2.147883 2.502455 3.097983 1.089366 1.872173 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 -0.436295 1.299713 0.504192 2 1 0 -0.626268 0.615544 1.333280 3 1 0 -1.018751 2.225921 0.479786 4 6 0 0.745806 1.226254 -0.189919 5 1 0 1.059740 2.063589 -0.821250 6 6 0 1.510400 0.016378 -0.231285 7 1 0 2.385305 -0.023096 -0.890359 8 6 0 1.113548 -1.105670 0.429409 9 1 0 0.294811 -1.066744 1.157396 10 1 0 1.630960 -2.056032 0.293983 11 6 0 -1.627646 -0.028637 -0.284851 12 1 0 -1.546877 0.632724 -1.140837 13 1 0 -2.494132 0.120850 0.372967 14 6 0 -1.000825 -1.244242 -0.269924 15 1 0 -1.244086 -1.978512 0.500228 16 1 0 -0.270631 -1.517020 -1.030928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6431887 3.8133085 2.4086209 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2995033395 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.003343 -0.003040 0.010055 Ang= 1.26 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) = 0.141538296634 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0066 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 -0.014040382 -0.022298192 0.020470526 2 1 -0.022163614 -0.002677315 0.006393988 3 1 -0.000873309 0.003878398 0.002232328 4 6 -0.002132517 -0.009065666 -0.011954987 5 1 0.002598334 -0.001993112 0.002047595 6 6 -0.005189772 0.008466515 0.009251135 7 1 0.001811967 -0.002552734 0.002725698 8 6 -0.006034914 -0.016253470 0.016240891 9 1 -0.020575856 -0.013842452 -0.000561511 10 1 -0.001034287 -0.001199478 -0.003777421 11 6 0.018149525 0.011704712 -0.028509935 12 1 0.018576248 0.008934222 0.001088351 13 1 -0.001426252 0.004097940 0.002147840 14 6 0.014373112 0.022175097 0.000730175 15 1 0.001828301 0.003936656 -0.008426212 16 1 0.016133418 0.006688880 -0.010098459 ------------------------------------------------------------------- Cartesian Forces: Max 0.028509935 RMS 0.011402056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025544461 RMS 0.005494865 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.00207 0.00849 0.01140 0.01414 0.01542 Eigenvalues --- 0.01689 0.01787 0.01935 0.01989 0.02255 Eigenvalues --- 0.02589 0.02657 0.02821 0.03308 0.03587 Eigenvalues --- 0.04318 0.05168 0.05641 0.06552 0.07029 Eigenvalues --- 0.07611 0.08264 0.08836 0.09359 0.10217 Eigenvalues --- 0.11137 0.11674 0.15718 0.26628 0.29218 Eigenvalues --- 0.30468 0.32980 0.37261 0.38569 0.40707 Eigenvalues --- 0.40987 0.41348 0.41664 0.42047 0.66706 Eigenvalues --- 0.67688 0.76449 Eigenvectors required to have negative eigenvalues: D43 A7 D5 A3 A22 1 0.27150 -0.27123 0.26445 0.26327 0.25281 A28 D39 D42 D4 D44 1 -0.24543 -0.23940 -0.20808 0.20139 0.19987 RFO step: Lambda0=1.880005781D-03 Lambda=-2.96668446D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.02366261 RMS(Int)= 0.00055080 Iteration 2 RMS(Cart)= 0.00050335 RMS(Int)= 0.00027902 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00027902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00843 0.00000 0.00450 0.00460 2.06740 R2 2.06812 0.00424 0.00000 0.00456 0.00456 2.07267 R3 2.59420 0.00250 0.00000 0.00572 0.00559 2.59979 R4 3.95688 0.02554 0.00000 0.12862 0.12856 4.08545 R5 3.79646 0.02455 0.00000 0.14117 0.14121 3.93767 R6 2.06859 0.00342 0.00000 0.00423 0.00423 2.07282 R7 2.70575 -0.01067 0.00000 -0.01843 -0.01863 2.68712 R8 2.07130 0.00345 0.00000 0.00434 0.00434 2.07564 R9 2.57239 0.00325 0.00000 0.00274 0.00266 2.57505 R10 2.07165 0.00806 0.00000 0.00046 0.00058 2.07223 R11 2.06079 0.00351 0.00000 0.00335 0.00335 2.06414 R12 3.88096 0.02149 0.00000 0.11922 0.11908 4.00004 R13 3.65818 0.01660 0.00000 0.11184 0.11189 3.77007 R14 3.60110 0.01115 0.00000 0.06273 0.06305 3.66415 R15 2.04984 0.00938 0.00000 0.00575 0.00575 2.05559 R16 2.07515 0.00412 0.00000 0.00467 0.00467 2.07982 R17 2.58473 0.00123 0.00000 0.00453 0.00473 2.58945 R18 2.06272 0.00293 0.00000 0.00336 0.00293 2.06564 R19 2.05860 0.00657 0.00000 0.00147 0.00164 2.06025 A1 2.04289 -0.00161 0.00000 -0.01244 -0.01292 2.02998 A2 2.09480 -0.00022 0.00000 -0.00050 -0.00070 2.09410 A3 1.88047 -0.00515 0.00000 0.05453 0.05457 1.93504 A4 2.08552 0.00217 0.00000 -0.00254 -0.00284 2.08269 A5 1.54057 0.00127 0.00000 -0.00364 -0.00350 1.53708 A6 1.61325 0.00329 0.00000 -0.00927 -0.00952 1.60373 A7 1.24080 0.00563 0.00000 -0.05518 -0.05510 1.18570 A8 2.09166 0.00049 0.00000 -0.00082 -0.00075 2.09091 A9 2.11724 0.00309 0.00000 0.00046 0.00019 2.11743 A10 2.06753 -0.00363 0.00000 -0.00134 -0.00126 2.06627 A11 2.06468 -0.00434 0.00000 -0.00200 -0.00193 2.06275 A12 2.12563 0.00431 0.00000 0.00043 0.00022 2.12585 A13 2.08848 -0.00003 0.00000 0.00039 0.00046 2.08894 A14 2.10687 0.00214 0.00000 0.00565 0.00552 2.11240 A15 2.11734 0.00075 0.00000 0.00180 0.00174 2.11908 A16 1.58726 0.00394 0.00000 0.01376 0.01342 1.60068 A17 2.05755 -0.00293 0.00000 -0.00851 -0.00852 2.04903 A18 1.54674 -0.00282 0.00000 0.03695 0.03677 1.58351 A19 1.62775 -0.00051 0.00000 -0.03212 -0.03175 1.59600 A20 1.57777 0.00221 0.00000 -0.04217 -0.04222 1.53555 A21 1.93598 0.00130 0.00000 -0.04018 -0.04042 1.89556 A22 1.98557 -0.00595 0.00000 0.04988 0.04974 2.03531 A23 1.43757 0.00087 0.00000 -0.01977 -0.01951 1.41806 A24 1.61857 0.00349 0.00000 0.01138 0.01124 1.62981 A25 2.03585 -0.00134 0.00000 -0.01250 -0.01239 2.02346 A26 2.11339 -0.00200 0.00000 -0.00363 -0.00460 2.10879 A27 2.06696 0.00443 0.00000 -0.00123 -0.00158 2.06538 A28 1.17423 0.00531 0.00000 -0.04993 -0.04996 1.12427 A29 1.80624 -0.00001 0.00000 -0.01022 -0.01007 1.79617 A30 1.66033 -0.00051 0.00000 0.04285 0.04263 1.70296 A31 2.09835 0.00464 0.00000 0.00282 0.00227 2.10061 A32 2.12011 -0.00188 0.00000 0.00413 0.00425 2.12436 A33 2.06443 -0.00269 0.00000 -0.00749 -0.00730 2.05713 A34 1.47553 0.00054 0.00000 -0.04396 -0.04400 1.43153 D1 1.73230 -0.00076 0.00000 0.02633 0.02587 1.75816 D2 -1.77604 0.00069 0.00000 -0.01972 -0.01989 -1.79593 D3 0.03339 0.00122 0.00000 0.00517 0.00517 0.03856 D4 -2.84586 -0.00053 0.00000 0.04294 0.04289 -2.80297 D5 0.42234 0.00016 0.00000 0.05893 0.05885 0.48119 D6 -0.07993 0.00014 0.00000 -0.00628 -0.00633 -0.08626 D7 -3.09492 0.00084 0.00000 0.00971 0.00963 -3.08528 D8 1.48014 0.00355 0.00000 -0.01580 -0.01579 1.46435 D9 -1.53484 0.00424 0.00000 0.00019 0.00017 -1.53467 D10 -0.06346 -0.00242 0.00000 -0.01214 -0.01250 -0.07596 D11 -2.12130 -0.00046 0.00000 -0.00508 -0.00542 -2.12672 D12 2.07707 -0.00264 0.00000 -0.00253 -0.00263 2.07443 D13 -0.06712 -0.00251 0.00000 -0.01270 -0.01305 -0.08017 D14 -2.08839 -0.00103 0.00000 0.00618 0.00637 -2.08202 D15 2.12966 -0.00505 0.00000 0.00851 0.00916 2.13882 D16 3.02252 0.00110 0.00000 -0.01146 -0.01144 3.01108 D17 -0.01808 0.00180 0.00000 0.00201 0.00197 -0.01611 D18 0.00584 0.00150 0.00000 0.00428 0.00427 0.01011 D19 -3.03476 0.00220 0.00000 0.01775 0.01768 -3.01709 D20 -0.19376 -0.00062 0.00000 -0.04143 -0.04135 -0.23511 D21 3.00637 0.00031 0.00000 -0.01938 -0.01923 2.98713 D22 1.35884 -0.00155 0.00000 0.00975 0.00968 1.36852 D23 3.05017 0.00033 0.00000 -0.02765 -0.02761 3.02256 D24 -0.03289 0.00126 0.00000 -0.00559 -0.00549 -0.03838 D25 -1.68042 -0.00060 0.00000 0.02354 0.02342 -1.65700 D26 1.46507 0.00159 0.00000 0.02473 0.02469 1.48976 D27 1.92700 0.00057 0.00000 0.00153 0.00205 1.92905 D28 -1.73310 0.00081 0.00000 0.00373 0.00375 -1.72936 D29 -1.27117 -0.00022 0.00000 -0.01947 -0.01890 -1.29006 D30 -0.11059 -0.00127 0.00000 -0.01311 -0.01298 -0.12357 D31 0.35134 -0.00230 0.00000 -0.03631 -0.03562 0.31572 D32 -1.90836 0.00050 0.00000 0.02504 0.02482 -1.88354 D33 0.19831 0.00255 0.00000 0.03063 0.03131 0.22962 D34 2.25532 -0.00053 0.00000 0.02392 0.02390 2.27922 D35 -1.95552 0.00510 0.00000 0.01598 0.01643 -1.93909 D36 0.21039 0.00291 0.00000 0.03263 0.03340 0.24380 D37 0.03587 0.00124 0.00000 0.00576 0.00579 0.04165 D38 1.66524 -0.00148 0.00000 0.00225 0.00170 1.66694 D39 -1.86745 0.00258 0.00000 -0.04654 -0.04697 -1.91442 D40 -0.08227 0.00263 0.00000 -0.00872 -0.00861 -0.09088 D41 1.25804 0.00107 0.00000 -0.03258 -0.03239 1.22564 D42 -1.91056 0.00405 0.00000 -0.05651 -0.05646 -1.96702 D43 2.01205 -0.00300 0.00000 0.05968 0.05966 2.07170 D44 -2.93083 -0.00456 0.00000 0.03582 0.03587 -2.89496 D45 0.18375 -0.00158 0.00000 0.01189 0.01180 0.19556 D46 -1.52739 -0.00015 0.00000 0.00760 0.00749 -1.51990 D47 -0.18709 -0.00171 0.00000 -0.01627 -0.01629 -0.20338 D48 2.92750 0.00127 0.00000 -0.04020 -0.04036 2.88714 D49 -0.11222 -0.00134 0.00000 -0.01429 -0.01431 -0.12653 D50 1.79442 -0.00229 0.00000 0.00372 0.00440 1.79882 D51 -1.37367 0.00074 0.00000 -0.01961 -0.01895 -1.39262 Item Value Threshold Converged? Maximum Force 0.025544 0.000450 NO RMS Force 0.005495 0.000300 NO Maximum Displacement 0.103570 0.001800 NO RMS Displacement 0.023739 0.001200 NO Predicted change in Energy=-9.264113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579181 0.649869 1.184142 2 1 0 -1.400961 0.734381 0.466914 3 1 0 -0.572566 1.378503 2.003925 4 6 0 0.072483 -0.551065 1.344691 5 1 0 0.658300 -0.736191 2.253379 6 6 0 0.148688 -1.497925 0.286567 7 1 0 0.784694 -2.382410 0.426637 8 6 0 -0.433003 -1.269891 -0.924412 9 1 0 -1.158302 -0.458588 -1.059340 10 1 0 -0.253274 -1.930239 -1.775735 11 6 0 0.362194 1.573529 -0.260421 12 1 0 1.207838 1.599391 0.423293 13 1 0 -0.270977 2.473595 -0.277162 14 6 0 0.381467 0.771101 -1.371009 15 1 0 -0.352965 0.913228 -2.168039 16 1 0 1.147548 0.008684 -1.514028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094020 0.000000 3 H 1.096812 1.861058 0.000000 4 C 1.375749 2.143339 2.138671 0.000000 5 H 2.143779 3.097514 2.459510 1.096889 0.000000 6 C 2.438945 2.723440 3.426859 1.421962 2.169859 7 H 3.410086 3.806980 4.298193 2.168846 2.462316 8 C 2.855319 2.624850 3.950776 2.433322 3.402077 9 H 2.568515 1.952308 3.619611 2.702360 3.788299 10 H 3.940057 3.666996 5.033444 3.427141 4.300055 11 C 1.956041 2.083723 2.457453 2.678473 3.426613 12 H 2.161926 2.748814 2.391031 2.600475 3.017640 13 H 2.357197 2.203492 2.548243 3.449194 4.191648 14 C 2.732460 2.560539 3.559396 3.036218 3.935066 15 H 3.370111 2.841348 4.203569 3.829417 4.826196 16 H 3.266931 3.308424 4.148638 3.105054 3.871377 6 7 8 9 10 6 C 0.000000 7 H 1.098380 0.000000 8 C 1.362657 2.132093 0.000000 9 H 2.144740 3.111986 1.096576 0.000000 10 H 2.145125 2.476344 1.092297 1.870309 0.000000 11 C 3.127077 4.037327 3.026262 2.660766 3.866700 12 H 3.276256 4.004223 3.569517 3.468731 4.407818 13 H 4.033221 5.019020 3.802482 3.161778 4.651858 14 C 2.819613 3.652226 2.242422 1.995034 2.804271 15 H 3.477125 4.346014 2.513766 1.938984 2.872132 16 H 2.551418 3.100834 2.116729 2.396253 2.406286 11 12 13 14 15 11 C 0.000000 12 H 1.087772 0.000000 13 H 1.100592 1.855199 0.000000 14 C 1.370280 2.142072 2.126186 0.000000 15 H 2.141601 3.101923 2.452933 1.093090 0.000000 16 H 2.153382 2.507429 3.101264 1.090236 1.870152 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 -0.403651 1.309976 0.511060 2 1 0 -0.571678 0.672317 1.384008 3 1 0 -0.972262 2.247270 0.477040 4 6 0 0.769956 1.207595 -0.199469 5 1 0 1.083869 2.029227 -0.854865 6 6 0 1.505619 -0.008592 -0.240284 7 1 0 2.365553 -0.072191 -0.920658 8 6 0 1.094973 -1.119229 0.434022 9 1 0 0.312625 -1.058479 1.199998 10 1 0 1.580867 -2.086448 0.287365 11 6 0 -1.621078 0.003665 -0.287388 12 1 0 -1.568769 0.627170 -1.177193 13 1 0 -2.474286 0.190948 0.382138 14 6 0 -1.033669 -1.234060 -0.261789 15 1 0 -1.277314 -1.944854 0.532097 16 1 0 -0.351509 -1.561091 -1.046852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6142172 3.8006038 2.4118649 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0587904037 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.003443 -0.003364 0.009941 Ang= 1.27 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) = 0.132192719822 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0062 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 -0.012078253 -0.016649508 0.016074538 2 1 -0.016714395 -0.001823994 0.004743987 3 1 -0.000315554 0.002909169 0.001094233 4 6 -0.000881930 -0.005290056 -0.007071020 5 1 0.001749171 -0.001320827 0.001328288 6 6 -0.002936939 0.004481348 0.005334409 7 1 0.001014848 -0.001783419 0.001951267 8 6 -0.004796683 -0.010720672 0.011440060 9 1 -0.017498590 -0.012460035 -0.000177744 10 1 -0.000954757 -0.000842099 -0.002492349 11 6 0.014368169 0.010457477 -0.022194757 12 1 0.014412210 0.006349993 0.001056910 13 1 -0.001008640 0.002580637 0.001860039 14 6 0.010602589 0.014639803 0.002080902 15 1 0.001927944 0.003500612 -0.006716592 16 1 0.013110810 0.005971570 -0.008312171 ------------------------------------------------------------------- Cartesian Forces: Max 0.022194757 RMS 0.008687379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019361010 RMS 0.004110198 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.00175 0.00848 0.01141 0.01412 0.01527 Eigenvalues --- 0.01683 0.01772 0.01901 0.01983 0.02246 Eigenvalues --- 0.02566 0.02636 0.02800 0.03256 0.03595 Eigenvalues --- 0.04300 0.05086 0.05616 0.06517 0.06913 Eigenvalues --- 0.07553 0.08191 0.08651 0.09256 0.10202 Eigenvalues --- 0.11105 0.11602 0.15651 0.26605 0.28851 Eigenvalues --- 0.30110 0.32848 0.37179 0.38472 0.40706 Eigenvalues --- 0.40977 0.41340 0.41645 0.42018 0.66644 Eigenvalues --- 0.67606 0.76357 Eigenvectors required to have negative eigenvalues: D5 D43 A7 A3 D39 1 0.26871 0.26432 -0.25839 0.25293 -0.23819 A22 A28 D42 D4 D44 1 0.23775 -0.23310 -0.21017 0.20442 0.19532 RFO step: Lambda0=6.050930705D-04 Lambda=-2.08055930D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.02260984 RMS(Int)= 0.00047484 Iteration 2 RMS(Cart)= 0.00040967 RMS(Int)= 0.00026175 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06740 0.00593 0.00000 0.00495 0.00499 2.07239 R2 2.07267 0.00275 0.00000 0.00334 0.00334 2.07602 R3 2.59979 0.00208 0.00000 0.00311 0.00295 2.60274 R4 4.08545 0.01936 0.00000 0.12758 0.12752 4.21296 R5 3.93767 0.01866 0.00000 0.13782 0.13781 4.07548 R6 2.07282 0.00226 0.00000 0.00318 0.00318 2.07600 R7 2.68712 -0.00549 0.00000 -0.00670 -0.00682 2.68030 R8 2.07564 0.00227 0.00000 0.00316 0.00316 2.07880 R9 2.57505 0.00287 0.00000 0.00258 0.00262 2.57767 R10 2.07223 0.00542 0.00000 -0.00062 -0.00041 2.07182 R11 2.06414 0.00229 0.00000 0.00294 0.00294 2.06708 R12 4.00004 0.01639 0.00000 0.12135 0.12122 4.12126 R13 3.77007 0.01335 0.00000 0.12721 0.12724 3.89731 R14 3.66415 0.00896 0.00000 0.07783 0.07825 3.74240 R15 2.05559 0.00683 0.00000 0.00712 0.00709 2.06268 R16 2.07982 0.00266 0.00000 0.00301 0.00301 2.08283 R17 2.58945 0.00122 0.00000 0.00213 0.00224 2.59170 R18 2.06564 0.00238 0.00000 0.00210 0.00152 2.06716 R19 2.06025 0.00460 0.00000 0.00079 0.00093 2.06117 A1 2.02998 -0.00117 0.00000 -0.01185 -0.01198 2.01800 A2 2.09410 -0.00004 0.00000 0.00142 0.00136 2.09546 A3 1.93504 -0.00389 0.00000 0.03774 0.03783 1.97288 A4 2.08269 0.00174 0.00000 0.00071 0.00063 2.08332 A5 1.53708 0.00085 0.00000 -0.00433 -0.00422 1.53286 A6 1.60373 0.00210 0.00000 -0.00997 -0.01020 1.59353 A7 1.18570 0.00428 0.00000 -0.03735 -0.03740 1.14830 A8 2.09091 0.00037 0.00000 0.00121 0.00127 2.09218 A9 2.11743 0.00209 0.00000 -0.00001 -0.00021 2.11722 A10 2.06627 -0.00250 0.00000 -0.00270 -0.00262 2.06365 A11 2.06275 -0.00305 0.00000 -0.00347 -0.00350 2.05925 A12 2.12585 0.00307 0.00000 0.00108 0.00111 2.12696 A13 2.08894 -0.00007 0.00000 0.00136 0.00133 2.09027 A14 2.11240 0.00183 0.00000 0.00833 0.00832 2.12071 A15 2.11908 0.00044 0.00000 -0.00025 -0.00042 2.11866 A16 1.60068 0.00246 0.00000 0.00746 0.00698 1.60766 A17 2.04903 -0.00232 0.00000 -0.00983 -0.00993 2.03909 A18 1.58351 -0.00162 0.00000 0.04315 0.04300 1.62651 A19 1.59600 -0.00031 0.00000 -0.02826 -0.02783 1.56817 A20 1.53555 0.00118 0.00000 -0.04816 -0.04810 1.48745 A21 1.89556 0.00046 0.00000 -0.05016 -0.05018 1.84537 A22 2.03531 -0.00460 0.00000 0.03230 0.03228 2.06759 A23 1.41806 0.00054 0.00000 -0.01629 -0.01618 1.40188 A24 1.62981 0.00261 0.00000 0.00875 0.00878 1.63859 A25 2.02346 -0.00099 0.00000 -0.00980 -0.00963 2.01383 A26 2.10879 -0.00131 0.00000 -0.00565 -0.00615 2.10264 A27 2.06538 0.00338 0.00000 0.00406 0.00395 2.06933 A28 1.12427 0.00407 0.00000 -0.03343 -0.03348 1.09079 A29 1.79617 0.00043 0.00000 -0.00355 -0.00344 1.79274 A30 1.70296 -0.00021 0.00000 0.04270 0.04243 1.74539 A31 2.10061 0.00340 0.00000 0.00330 0.00268 2.10329 A32 2.12436 -0.00122 0.00000 0.00423 0.00410 2.12846 A33 2.05713 -0.00211 0.00000 -0.00895 -0.00867 2.04847 A34 1.43153 0.00015 0.00000 -0.04397 -0.04401 1.38753 D1 1.75816 -0.00081 0.00000 0.01498 0.01469 1.77286 D2 -1.79593 0.00093 0.00000 -0.00985 -0.00995 -1.80588 D3 0.03856 0.00087 0.00000 0.00463 0.00459 0.04315 D4 -2.80297 -0.00068 0.00000 0.03046 0.03041 -2.77256 D5 0.48119 -0.00016 0.00000 0.04305 0.04298 0.52417 D6 -0.08626 0.00041 0.00000 0.00196 0.00192 -0.08434 D7 -3.08528 0.00094 0.00000 0.01455 0.01449 -3.07079 D8 1.46435 0.00260 0.00000 -0.00859 -0.00864 1.45571 D9 -1.53467 0.00313 0.00000 0.00400 0.00393 -1.53074 D10 -0.07596 -0.00181 0.00000 -0.01159 -0.01180 -0.08776 D11 -2.12672 -0.00027 0.00000 -0.00304 -0.00322 -2.12993 D12 2.07443 -0.00198 0.00000 -0.00387 -0.00406 2.07037 D13 -0.08017 -0.00186 0.00000 -0.01201 -0.01219 -0.09236 D14 -2.08202 -0.00073 0.00000 0.00483 0.00493 -2.07709 D15 2.13882 -0.00377 0.00000 0.00172 0.00200 2.14081 D16 3.01108 0.00081 0.00000 -0.01012 -0.01006 3.00102 D17 -0.01611 0.00128 0.00000 0.00012 0.00006 -0.01605 D18 0.01011 0.00110 0.00000 0.00200 0.00200 0.01211 D19 -3.01709 0.00157 0.00000 0.01224 0.01212 -3.00497 D20 -0.23511 -0.00073 0.00000 -0.04320 -0.04312 -0.27823 D21 2.98713 0.00013 0.00000 -0.01649 -0.01627 2.97087 D22 1.36852 -0.00105 0.00000 0.01211 0.01213 1.38064 D23 3.02256 -0.00007 0.00000 -0.03251 -0.03252 2.99004 D24 -0.03838 0.00079 0.00000 -0.00580 -0.00566 -0.04405 D25 -1.65700 -0.00038 0.00000 0.02280 0.02273 -1.63427 D26 1.48976 0.00106 0.00000 0.02446 0.02447 1.51423 D27 1.92905 0.00022 0.00000 0.00163 0.00242 1.93147 D28 -1.72936 0.00034 0.00000 -0.00083 -0.00084 -1.73019 D29 -1.29006 -0.00049 0.00000 -0.02366 -0.02289 -1.31295 D30 -0.12357 -0.00092 0.00000 -0.01058 -0.01056 -0.13413 D31 0.31572 -0.00175 0.00000 -0.03341 -0.03261 0.28312 D32 -1.88354 0.00019 0.00000 0.01833 0.01819 -1.86534 D33 0.22962 0.00203 0.00000 0.02875 0.02954 0.25916 D34 2.27922 -0.00035 0.00000 0.01965 0.01966 2.29888 D35 -1.93909 0.00355 0.00000 0.01056 0.01091 -1.92818 D36 0.24380 0.00230 0.00000 0.02991 0.03073 0.27453 D37 0.04165 0.00088 0.00000 0.00506 0.00502 0.04667 D38 1.66694 -0.00135 0.00000 -0.00356 -0.00389 1.66306 D39 -1.91442 0.00214 0.00000 -0.03015 -0.03041 -1.94483 D40 -0.09088 0.00211 0.00000 -0.00138 -0.00131 -0.09219 D41 1.22564 0.00097 0.00000 -0.02053 -0.02042 1.20522 D42 -1.96702 0.00259 0.00000 -0.05419 -0.05419 -2.02121 D43 2.07170 -0.00231 0.00000 0.04318 0.04319 2.11489 D44 -2.89496 -0.00345 0.00000 0.02403 0.02409 -2.87088 D45 0.19556 -0.00183 0.00000 -0.00963 -0.00968 0.18587 D46 -1.51990 0.00016 0.00000 0.01251 0.01243 -1.50747 D47 -0.20338 -0.00098 0.00000 -0.00664 -0.00667 -0.21006 D48 2.88714 0.00064 0.00000 -0.04030 -0.04044 2.84670 D49 -0.12653 -0.00099 0.00000 -0.01197 -0.01203 -0.13856 D50 1.79882 -0.00106 0.00000 0.01546 0.01613 1.81495 D51 -1.39262 0.00068 0.00000 -0.01706 -0.01632 -1.40894 Item Value Threshold Converged? Maximum Force 0.019361 0.000450 NO RMS Force 0.004110 0.000300 NO Maximum Displacement 0.089214 0.001800 NO RMS Displacement 0.022653 0.001200 NO Predicted change in Energy=-7.553827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597916 0.646244 1.188802 2 1 0 -1.448171 0.719099 0.500018 3 1 0 -0.583608 1.381132 2.005266 4 6 0 0.060180 -0.553144 1.348045 5 1 0 0.657734 -0.733598 2.252052 6 6 0 0.140558 -1.495717 0.291247 7 1 0 0.790160 -2.372586 0.429922 8 6 0 -0.442289 -1.269746 -0.921123 9 1 0 -1.201677 -0.490460 -1.055455 10 1 0 -0.246541 -1.921266 -1.777695 11 6 0 0.381970 1.568875 -0.261295 12 1 0 1.249392 1.613280 0.399790 13 1 0 -0.255536 2.467977 -0.265334 14 6 0 0.397784 0.771208 -1.376821 15 1 0 -0.345967 0.907172 -2.167361 16 1 0 1.185907 0.037500 -1.550656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096661 0.000000 3 H 1.098580 1.857829 0.000000 4 C 1.377309 2.147761 2.141921 0.000000 5 H 2.147352 3.100772 2.464531 1.098573 0.000000 6 C 2.436996 2.733690 3.426155 1.418354 2.166346 7 H 3.408224 3.817533 4.296434 2.164761 2.454379 8 C 2.854299 2.643283 3.951061 2.432101 3.400962 9 H 2.587144 1.985772 3.640451 2.715332 3.802122 10 H 3.938994 3.688281 5.032915 3.425796 4.297339 11 C 1.978435 2.156649 2.470807 2.682626 3.419698 12 H 2.229404 2.843669 2.447720 2.647037 3.047748 13 H 2.355939 2.250937 2.538601 3.439454 4.173893 14 C 2.754896 2.633019 3.574024 3.048405 3.937097 15 H 3.375706 2.892254 4.206177 3.828257 4.819828 16 H 3.325240 3.407082 4.192983 3.165215 3.915884 6 7 8 9 10 6 C 0.000000 7 H 1.100051 0.000000 8 C 1.364044 2.135535 0.000000 9 H 2.150754 3.117075 1.096358 0.000000 10 H 2.147430 2.480325 1.093851 1.865776 0.000000 11 C 3.123348 4.022377 3.028621 2.716521 3.856887 12 H 3.302599 4.012348 3.594223 3.542767 4.412740 13 H 4.022132 5.000792 3.799410 3.204969 4.642496 14 C 2.826228 3.647152 2.253636 2.062367 2.797368 15 H 3.472079 4.335144 2.510251 1.980391 2.856884 16 H 2.614596 3.144491 2.180878 2.494899 2.437256 11 12 13 14 15 11 C 0.000000 12 H 1.091525 0.000000 13 H 1.102187 1.854105 0.000000 14 C 1.371467 2.142585 2.131022 0.000000 15 H 2.144954 3.103872 2.462112 1.093894 0.000000 16 H 2.157284 2.508257 3.104356 1.090726 1.866357 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 -0.359002 1.329482 0.518457 2 1 0 -0.513258 0.732984 1.425684 3 1 0 -0.911151 2.278186 0.474074 4 6 0 0.800433 1.188031 -0.211394 5 1 0 1.120734 1.989900 -0.890568 6 6 0 1.500004 -0.045129 -0.251927 7 1 0 2.340831 -0.138758 -0.955032 8 6 0 1.071357 -1.139331 0.440605 9 1 0 0.334131 -1.054054 1.247591 10 1 0 1.519725 -2.124629 0.283561 11 6 0 -1.622018 0.038143 -0.288661 12 1 0 -1.589093 0.630870 -1.204640 13 1 0 -2.457913 0.266882 0.392349 14 6 0 -1.071591 -1.217504 -0.252604 15 1 0 -1.315427 -1.907629 0.560339 16 1 0 -0.443678 -1.595902 -1.060207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669647 3.7767423 2.4062046 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 142.7170174646 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.003895 -0.004004 0.012569 Ang= 1.58 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) = 0.124502498499 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010837558 -0.014880404 0.014900477 2 1 -0.011004919 -0.000811119 0.002974692 3 1 0.000255109 0.002043232 0.000139986 4 6 -0.000778086 -0.002151794 -0.005556689 5 1 0.001118748 -0.000762699 0.000649902 6 6 -0.002295472 0.003247855 0.002649094 7 1 0.000476300 -0.001064887 0.001276017 8 6 -0.003100067 -0.007684489 0.009302644 9 1 -0.014099682 -0.010271674 0.000286808 10 1 -0.000839015 -0.000654284 -0.001482586 11 6 0.012846244 0.009552885 -0.020206017 12 1 0.009697809 0.003871230 0.001212538 13 1 -0.000971525 0.000913689 0.001804823 14 6 0.007707203 0.011056591 0.003713677 15 1 0.001505295 0.002947487 -0.005354624 16 1 0.010319615 0.004648382 -0.006310743 ------------------------------------------------------------------- Cartesian Forces: Max 0.020206017 RMS 0.007079890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014743121 RMS 0.003130786 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- 0.00636 0.00836 0.01129 0.01371 0.01435 Eigenvalues --- 0.01655 0.01680 0.01838 0.01972 0.02244 Eigenvalues --- 0.02449 0.02623 0.02786 0.03181 0.03482 Eigenvalues --- 0.04275 0.05013 0.05554 0.06452 0.06810 Eigenvalues --- 0.07271 0.08075 0.08388 0.09151 0.10172 Eigenvalues --- 0.11076 0.11520 0.15582 0.26542 0.28472 Eigenvalues --- 0.29800 0.32695 0.37114 0.38351 0.40705 Eigenvalues --- 0.40967 0.41334 0.41615 0.41997 0.66585 Eigenvalues --- 0.67550 0.76339 Eigenvectors required to have negative eigenvalues: D5 D39 D43 A7 A3 1 0.28821 -0.25916 0.25030 -0.23565 0.22912 A22 A28 D4 D42 D44 1 0.22490 -0.21973 0.21795 -0.18683 0.16404 RFO step: Lambda0=8.784763753D-03 Lambda=-1.73153110D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.213 Iteration 1 RMS(Cart)= 0.03286770 RMS(Int)= 0.00126641 Iteration 2 RMS(Cart)= 0.00111958 RMS(Int)= 0.00070900 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00070900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07239 0.00381 0.00000 0.00293 0.00293 2.07532 R2 2.07602 0.00147 0.00000 0.00321 0.00321 2.07923 R3 2.60274 -0.00034 0.00000 0.01116 0.01083 2.61356 R4 4.21296 0.01474 0.00000 0.07024 0.07029 4.28325 R5 4.07548 0.01408 0.00000 0.08165 0.08161 4.15708 R6 2.07600 0.00127 0.00000 0.00088 0.00088 2.07688 R7 2.68030 -0.00384 0.00000 -0.01390 -0.01430 2.66600 R8 2.07880 0.00129 0.00000 0.00104 0.00104 2.07984 R9 2.57767 0.00078 0.00000 0.00757 0.00750 2.58517 R10 2.07182 0.00387 0.00000 0.00012 0.00029 2.07211 R11 2.06708 0.00140 0.00000 0.00088 0.00088 2.06796 R12 4.12126 0.01239 0.00000 0.08501 0.08464 4.20590 R13 3.89731 0.01051 0.00000 0.08210 0.08258 3.97989 R14 3.74240 0.00713 0.00000 0.04119 0.04132 3.78371 R15 2.06268 0.00441 0.00000 0.00282 0.00287 2.06555 R16 2.08283 0.00130 0.00000 0.00430 0.00430 2.08713 R17 2.59170 -0.00088 0.00000 0.01541 0.01578 2.60748 R18 2.06716 0.00207 0.00000 0.00191 0.00161 2.06877 R19 2.06117 0.00343 0.00000 0.00228 0.00253 2.06370 A1 2.01800 -0.00066 0.00000 -0.01535 -0.01733 2.00067 A2 2.09546 0.00013 0.00000 -0.00612 -0.00744 2.08802 A3 1.97288 -0.00370 0.00000 0.08204 0.08196 2.05483 A4 2.08332 0.00138 0.00000 -0.01562 -0.01639 2.06693 A5 1.53286 0.00059 0.00000 0.00944 0.00944 1.54230 A6 1.59353 0.00145 0.00000 -0.00943 -0.00942 1.58411 A7 1.14830 0.00395 0.00000 -0.08428 -0.08408 1.06421 A8 2.09218 0.00016 0.00000 -0.00307 -0.00265 2.08954 A9 2.11722 0.00155 0.00000 -0.00739 -0.00854 2.10869 A10 2.06365 -0.00173 0.00000 0.00656 0.00689 2.07054 A11 2.05925 -0.00214 0.00000 0.00731 0.00754 2.06679 A12 2.12696 0.00238 0.00000 -0.00878 -0.00967 2.11729 A13 2.09027 -0.00025 0.00000 -0.00195 -0.00176 2.08851 A14 2.12071 0.00140 0.00000 -0.00910 -0.01035 2.11037 A15 2.11866 0.00021 0.00000 0.00131 0.00125 2.11992 A16 1.60766 0.00164 0.00000 0.02579 0.02578 1.63344 A17 2.03909 -0.00166 0.00000 0.00506 0.00597 2.04507 A18 1.62651 -0.00098 0.00000 0.06587 0.06586 1.69237 A19 1.56817 -0.00019 0.00000 -0.06619 -0.06601 1.50216 A20 1.48745 0.00067 0.00000 -0.07184 -0.07190 1.41555 A21 1.84537 0.00020 0.00000 -0.06785 -0.06808 1.77730 A22 2.06759 -0.00410 0.00000 0.08100 0.08093 2.14851 A23 1.40188 0.00029 0.00000 -0.02742 -0.02667 1.37520 A24 1.63859 0.00182 0.00000 0.02961 0.02883 1.66742 A25 2.01383 -0.00069 0.00000 -0.00963 -0.01003 2.00380 A26 2.10264 -0.00056 0.00000 -0.01359 -0.01748 2.08516 A27 2.06933 0.00254 0.00000 -0.02071 -0.02188 2.04745 A28 1.09079 0.00374 0.00000 -0.07966 -0.07980 1.01099 A29 1.79274 0.00051 0.00000 -0.03980 -0.03948 1.75326 A30 1.74539 -0.00014 0.00000 0.07159 0.07131 1.81669 A31 2.10329 0.00248 0.00000 -0.00759 -0.00839 2.09491 A32 2.12846 -0.00098 0.00000 -0.00072 -0.00007 2.12838 A33 2.04847 -0.00142 0.00000 0.00678 0.00670 2.05517 A34 1.38753 0.00005 0.00000 -0.07105 -0.07094 1.31658 D1 1.77286 -0.00104 0.00000 0.05476 0.05409 1.82695 D2 -1.80588 0.00133 0.00000 -0.03771 -0.03780 -1.84368 D3 0.04315 0.00063 0.00000 0.00561 0.00589 0.04904 D4 -2.77256 -0.00127 0.00000 0.08014 0.08005 -2.69251 D5 0.52417 -0.00096 0.00000 0.10924 0.10908 0.63325 D6 -0.08434 0.00066 0.00000 -0.01559 -0.01539 -0.09973 D7 -3.07079 0.00097 0.00000 0.01352 0.01364 -3.05716 D8 1.45571 0.00216 0.00000 -0.01014 -0.00984 1.44586 D9 -1.53074 0.00247 0.00000 0.01897 0.01918 -1.51156 D10 -0.08776 -0.00138 0.00000 -0.01338 -0.01423 -0.10199 D11 -2.12993 -0.00027 0.00000 -0.01509 -0.01640 -2.14634 D12 2.07037 -0.00161 0.00000 0.00020 -0.00029 2.07008 D13 -0.09236 -0.00141 0.00000 -0.01428 -0.01525 -0.10762 D14 -2.07709 -0.00057 0.00000 0.00667 0.00729 -2.06980 D15 2.14081 -0.00285 0.00000 0.03194 0.03421 2.17503 D16 3.00102 0.00072 0.00000 -0.04783 -0.04777 2.95325 D17 -0.01605 0.00092 0.00000 -0.01615 -0.01587 -0.03193 D18 0.01211 0.00087 0.00000 -0.01838 -0.01825 -0.00614 D19 -3.00497 0.00107 0.00000 0.01331 0.01365 -2.99131 D20 -0.27823 -0.00048 0.00000 -0.06962 -0.06930 -0.34753 D21 2.97087 0.00029 0.00000 -0.03879 -0.03883 2.93204 D22 1.38064 -0.00050 0.00000 0.02300 0.02278 1.40343 D23 2.99004 -0.00015 0.00000 -0.03802 -0.03764 2.95239 D24 -0.04405 0.00062 0.00000 -0.00718 -0.00718 -0.05122 D25 -1.63427 -0.00016 0.00000 0.05461 0.05444 -1.57983 D26 1.51423 0.00084 0.00000 0.06218 0.06149 1.57572 D27 1.93147 0.00021 0.00000 0.04337 0.04363 1.97511 D28 -1.73019 0.00020 0.00000 0.03252 0.03206 -1.69813 D29 -1.31295 -0.00043 0.00000 0.01370 0.01420 -1.29874 D30 -0.13413 -0.00063 0.00000 -0.00803 -0.00815 -0.14228 D31 0.28312 -0.00126 0.00000 -0.02685 -0.02601 0.25711 D32 -1.86534 0.00004 0.00000 0.02471 0.02324 -1.84210 D33 0.25916 0.00152 0.00000 0.02297 0.02375 0.28291 D34 2.29888 -0.00019 0.00000 0.02565 0.02470 2.32357 D35 -1.92818 0.00262 0.00000 0.01157 0.01280 -1.91539 D36 0.27453 0.00169 0.00000 0.02478 0.02572 0.30025 D37 0.04667 0.00063 0.00000 0.00665 0.00706 0.05373 D38 1.66306 -0.00145 0.00000 0.00762 0.00726 1.67031 D39 -1.94483 0.00212 0.00000 -0.09627 -0.09662 -2.04145 D40 -0.09219 0.00178 0.00000 -0.02463 -0.02469 -0.11688 D41 1.20522 0.00094 0.00000 -0.06384 -0.06361 1.14162 D42 -2.02121 0.00204 0.00000 -0.08538 -0.08540 -2.10661 D43 2.11489 -0.00230 0.00000 0.09441 0.09361 2.20851 D44 -2.87088 -0.00315 0.00000 0.05521 0.05470 -2.81618 D45 0.18587 -0.00205 0.00000 0.03366 0.03291 0.21878 D46 -1.50747 0.00051 0.00000 -0.00975 -0.00968 -1.51715 D47 -0.21006 -0.00033 0.00000 -0.04896 -0.04860 -0.25865 D48 2.84670 0.00076 0.00000 -0.07050 -0.07039 2.77631 D49 -0.13856 -0.00069 0.00000 -0.01040 -0.01073 -0.14929 D50 1.81495 -0.00057 0.00000 -0.00759 -0.00691 1.80804 D51 -1.40894 0.00067 0.00000 -0.02914 -0.02892 -1.43786 Item Value Threshold Converged? Maximum Force 0.014743 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.105711 0.001800 NO RMS Displacement 0.033180 0.001200 NO Predicted change in Energy=-1.060600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606852 0.660176 1.167122 2 1 0 -1.502463 0.705579 0.533173 3 1 0 -0.587109 1.394588 1.986187 4 6 0 0.040683 -0.548077 1.350479 5 1 0 0.635703 -0.714982 2.259310 6 6 0 0.134338 -1.484695 0.299625 7 1 0 0.805745 -2.347661 0.425427 8 6 0 -0.441159 -1.246546 -0.918382 9 1 0 -1.243515 -0.507174 -1.027447 10 1 0 -0.213040 -1.868626 -1.789304 11 6 0 0.392294 1.515879 -0.236617 12 1 0 1.298106 1.594666 0.370045 13 1 0 -0.243930 2.418680 -0.238902 14 6 0 0.408282 0.749763 -1.384098 15 1 0 -0.359694 0.895098 -2.150619 16 1 0 1.224590 0.059302 -1.606596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098213 0.000000 3 H 1.100281 1.850366 0.000000 4 C 1.383039 2.149637 2.138270 0.000000 5 H 2.151250 3.093428 2.453600 1.099036 0.000000 6 C 2.429482 2.744260 3.413978 1.410786 2.164299 7 H 3.404794 3.829061 4.287242 2.163225 2.461236 8 C 2.830613 2.654085 3.928538 2.422346 3.397046 9 H 2.565965 1.993328 3.623473 2.702844 3.791756 10 H 3.910292 3.699060 5.004281 3.415620 4.294477 11 C 1.923800 2.199833 2.432037 2.627245 3.356433 12 H 2.266598 2.942833 2.491180 2.670901 3.056562 13 H 2.280560 2.261575 2.473370 3.377689 4.103006 14 C 2.747225 2.707180 3.572873 3.049168 3.933398 15 H 3.335218 2.923111 4.173053 3.807983 4.799025 16 H 3.377683 3.526060 4.239497 3.242658 3.986418 6 7 8 9 10 6 C 0.000000 7 H 1.100602 0.000000 8 C 1.368011 2.138469 0.000000 9 H 2.148289 3.114114 1.096514 0.000000 10 H 2.152138 2.484438 1.094316 1.869722 0.000000 11 C 3.059009 3.941596 2.964867 2.719196 3.772550 12 H 3.292686 3.973340 3.571775 3.581976 4.352096 13 H 3.958463 4.925561 3.732891 3.190861 4.559133 14 C 2.811186 3.609209 2.218939 2.106068 2.721432 15 H 3.451257 4.302295 2.472182 2.002254 2.791098 16 H 2.684447 3.177738 2.225668 2.597663 2.411860 11 12 13 14 15 11 C 0.000000 12 H 1.093042 0.000000 13 H 1.104462 1.851402 0.000000 14 C 1.379819 2.140716 2.126532 0.000000 15 H 2.148082 3.097005 2.447317 1.094744 0.000000 16 H 2.165912 2.503968 3.097386 1.092062 1.872023 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 -0.348376 1.325251 0.514712 2 1 0 -0.467518 0.793718 1.468310 3 1 0 -0.880142 2.286713 0.456102 4 6 0 0.818417 1.172854 -0.212038 5 1 0 1.139625 1.967532 -0.899927 6 6 0 1.486311 -0.069083 -0.254794 7 1 0 2.302904 -0.199930 -0.981003 8 6 0 1.025195 -1.148840 0.447309 9 1 0 0.342235 -1.019495 1.295352 10 1 0 1.417675 -2.154962 0.270656 11 6 0 -1.568818 0.079083 -0.296825 12 1 0 -1.577230 0.611848 -1.251200 13 1 0 -2.399096 0.336010 0.384691 14 6 0 -1.082440 -1.211084 -0.243843 15 1 0 -1.337906 -1.858623 0.601079 16 1 0 -0.522282 -1.651896 -1.071193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567539 3.8731170 2.4546527 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0370599785 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.003959 0.000097 0.009488 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) = 0.121892114338 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005194148 0.001792778 0.001096163 2 1 -0.009664851 -0.000940977 0.002031559 3 1 0.000149067 0.002154886 0.000476257 4 6 0.005446037 -0.015206999 -0.008117345 5 1 0.000370283 -0.001040888 0.000670628 6 6 0.002553312 0.005530154 0.013181958 7 1 -0.000507184 -0.001284933 0.001597485 8 6 -0.001621109 0.004577909 -0.001468041 9 1 -0.014321467 -0.010973084 -0.000146803 10 1 -0.001699864 -0.001148767 -0.000778694 11 6 0.001882913 0.009160404 -0.000309305 12 1 0.008724021 0.002917577 0.001524587 13 1 0.000589413 0.003004959 0.000163553 14 6 0.001538377 -0.008420723 0.001985172 15 1 0.002778477 0.003616347 -0.005669239 16 1 0.008976723 0.006261358 -0.006237934 ------------------------------------------------------------------- Cartesian Forces: Max 0.015206999 RMS 0.005603859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010552382 RMS 0.002641895 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04208 0.00882 0.01157 0.01422 0.01461 Eigenvalues --- 0.01669 0.01714 0.01842 0.01993 0.02252 Eigenvalues --- 0.02575 0.02634 0.02748 0.03177 0.03700 Eigenvalues --- 0.04266 0.04847 0.05570 0.06419 0.06611 Eigenvalues --- 0.07634 0.07987 0.08630 0.09035 0.10126 Eigenvalues --- 0.10979 0.11383 0.15439 0.26361 0.27781 Eigenvalues --- 0.29197 0.32523 0.36977 0.38253 0.40698 Eigenvalues --- 0.40948 0.41321 0.41586 0.41952 0.66415 Eigenvalues --- 0.67377 0.75951 Eigenvectors required to have negative eigenvalues: D5 A7 A3 D43 A22 1 0.26648 -0.26565 0.26457 0.24919 0.23426 A28 D4 D44 D39 D48 1 -0.23405 0.22427 0.21151 -0.20768 -0.20572 RFO step: Lambda0=4.394097781D-04 Lambda=-8.51524035D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.02752513 RMS(Int)= 0.00095430 Iteration 2 RMS(Cart)= 0.00071856 RMS(Int)= 0.00057926 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00057926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07532 0.00385 0.00000 0.00846 0.00818 2.08350 R2 2.07923 0.00180 0.00000 0.00104 0.00104 2.08027 R3 2.61356 0.01055 0.00000 0.00199 0.00146 2.61502 R4 4.28325 0.00620 0.00000 0.09035 0.08979 4.37304 R5 4.15708 0.00636 0.00000 0.11068 0.11066 4.26774 R6 2.07688 0.00091 0.00000 0.00342 0.00342 2.08030 R7 2.66600 -0.01007 0.00000 -0.02757 -0.02767 2.63833 R8 2.07984 0.00088 0.00000 0.00306 0.00306 2.08289 R9 2.58517 0.00828 0.00000 0.00593 0.00635 2.59151 R10 2.07211 0.00142 0.00000 -0.00111 -0.00076 2.07135 R11 2.06796 0.00092 0.00000 0.00279 0.00279 2.07075 R12 4.20590 0.00659 0.00000 0.10758 0.10749 4.31339 R13 3.97989 0.00662 0.00000 0.14048 0.14081 4.12070 R14 3.78371 0.00515 0.00000 0.12420 0.12491 3.90862 R15 2.06555 0.00469 0.00000 0.01139 0.01158 2.07713 R16 2.08713 0.00212 0.00000 -0.00101 -0.00101 2.08612 R17 2.60748 0.00888 0.00000 -0.00248 -0.00245 2.60503 R18 2.06877 0.00239 0.00000 -0.00446 -0.00540 2.06336 R19 2.06370 0.00149 0.00000 -0.00239 -0.00204 2.06166 A1 2.00067 -0.00055 0.00000 0.00633 0.00538 2.00605 A2 2.08802 -0.00074 0.00000 0.00561 0.00514 2.09316 A3 2.05483 0.00068 0.00000 -0.02133 -0.02114 2.03369 A4 2.06693 0.00125 0.00000 0.01832 0.01801 2.08494 A5 1.54230 -0.00069 0.00000 -0.02620 -0.02599 1.51631 A6 1.58411 0.00040 0.00000 -0.00664 -0.00696 1.57715 A7 1.06421 -0.00044 0.00000 0.02622 0.02582 1.09003 A8 2.08954 0.00019 0.00000 -0.00270 -0.00253 2.08700 A9 2.10869 0.00141 0.00000 0.00887 0.00842 2.11711 A10 2.07054 -0.00156 0.00000 -0.00331 -0.00318 2.06736 A11 2.06679 -0.00197 0.00000 -0.00784 -0.00815 2.05864 A12 2.11729 0.00169 0.00000 0.01323 0.01376 2.13105 A13 2.08851 0.00032 0.00000 -0.00271 -0.00308 2.08543 A14 2.11037 0.00200 0.00000 0.03069 0.03156 2.14193 A15 2.11992 -0.00020 0.00000 -0.01014 -0.01066 2.10926 A16 1.63344 -0.00039 0.00000 -0.02687 -0.02749 1.60594 A17 2.04507 -0.00201 0.00000 -0.02626 -0.02758 2.01749 A18 1.69237 0.00163 0.00000 0.04152 0.04137 1.73374 A19 1.50216 0.00018 0.00000 0.02659 0.02749 1.52965 A20 1.41555 -0.00190 0.00000 -0.04537 -0.04505 1.37050 A21 1.77730 -0.00209 0.00000 -0.05656 -0.05599 1.72131 A22 2.14851 -0.00006 0.00000 -0.04080 -0.04046 2.10805 A23 1.37520 0.00090 0.00000 0.01285 0.01317 1.38838 A24 1.66742 -0.00004 0.00000 -0.01936 -0.01977 1.64765 A25 2.00380 -0.00071 0.00000 -0.00621 -0.00666 1.99714 A26 2.08516 -0.00150 0.00000 0.00970 0.00812 2.09329 A27 2.04745 0.00239 0.00000 0.03068 0.03040 2.07785 A28 1.01099 -0.00025 0.00000 0.03488 0.03467 1.04566 A29 1.75326 0.00098 0.00000 0.04061 0.04058 1.79384 A30 1.81669 0.00163 0.00000 0.02679 0.02606 1.84275 A31 2.09491 0.00215 0.00000 0.00959 0.00802 2.10292 A32 2.12838 -0.00082 0.00000 0.00570 0.00396 2.13235 A33 2.05517 -0.00153 0.00000 -0.02339 -0.02350 2.03167 A34 1.31658 -0.00178 0.00000 -0.02993 -0.02968 1.28691 D1 1.82695 -0.00044 0.00000 -0.03647 -0.03623 1.79072 D2 -1.84368 -0.00013 0.00000 0.02658 0.02713 -1.81655 D3 0.04904 0.00039 0.00000 0.00513 0.00518 0.05423 D4 -2.69251 0.00067 0.00000 -0.02973 -0.02989 -2.72240 D5 0.63325 0.00055 0.00000 -0.04745 -0.04763 0.58562 D6 -0.09973 0.00042 0.00000 0.03194 0.03233 -0.06740 D7 -3.05716 0.00030 0.00000 0.01421 0.01459 -3.04257 D8 1.44586 -0.00014 0.00000 -0.00146 -0.00146 1.44440 D9 -1.51156 -0.00026 0.00000 -0.01918 -0.01921 -1.53077 D10 -0.10199 -0.00073 0.00000 -0.01210 -0.01238 -0.11436 D11 -2.14634 0.00014 0.00000 0.00074 0.00032 -2.14602 D12 2.07008 -0.00110 0.00000 -0.01776 -0.01830 2.05178 D13 -0.10762 -0.00073 0.00000 -0.01131 -0.01151 -0.11913 D14 -2.06980 -0.00044 0.00000 -0.00966 -0.00948 -2.07928 D15 2.17503 -0.00288 0.00000 -0.04440 -0.04378 2.13125 D16 2.95325 0.00049 0.00000 0.03540 0.03562 2.98887 D17 -0.03193 0.00011 0.00000 0.01609 0.01615 -0.01578 D18 -0.00614 0.00019 0.00000 0.01781 0.01802 0.01188 D19 -2.99131 -0.00019 0.00000 -0.00149 -0.00145 -2.99277 D20 -0.34753 -0.00195 0.00000 -0.03391 -0.03349 -0.38102 D21 2.93204 0.00004 0.00000 0.01808 0.01884 2.95087 D22 1.40343 0.00008 0.00000 0.00366 0.00359 1.40702 D23 2.95239 -0.00213 0.00000 -0.05302 -0.05284 2.89955 D24 -0.05122 -0.00014 0.00000 -0.00103 -0.00051 -0.05174 D25 -1.57983 -0.00011 0.00000 -0.01545 -0.01576 -1.59559 D26 1.57572 0.00035 0.00000 -0.00901 -0.00829 1.56743 D27 1.97511 0.00019 0.00000 -0.02714 -0.02561 1.94950 D28 -1.69813 -0.00144 0.00000 -0.05785 -0.05708 -1.75521 D29 -1.29874 -0.00160 0.00000 -0.07599 -0.07439 -1.37314 D30 -0.14228 -0.00063 0.00000 -0.00958 -0.00960 -0.15188 D31 0.25711 -0.00079 0.00000 -0.02771 -0.02692 0.23019 D32 -1.84210 -0.00061 0.00000 -0.00232 -0.00197 -1.84407 D33 0.28291 0.00160 0.00000 0.03023 0.03094 0.31385 D34 2.32357 -0.00043 0.00000 0.00587 0.00710 2.33067 D35 -1.91539 0.00148 0.00000 -0.00649 -0.00685 -1.92224 D36 0.30025 0.00169 0.00000 0.02949 0.03000 0.33024 D37 0.05373 0.00038 0.00000 0.00432 0.00433 0.05806 D38 1.67031 0.00103 0.00000 -0.00338 -0.00280 1.66752 D39 -2.04145 0.00212 0.00000 0.06639 0.06622 -1.97523 D40 -0.11688 0.00123 0.00000 0.03940 0.03929 -0.07759 D41 1.14162 0.00124 0.00000 0.06415 0.06411 1.20572 D42 -2.10661 -0.00119 0.00000 -0.02848 -0.02892 -2.13553 D43 2.20851 0.00012 0.00000 -0.02508 -0.02514 2.18337 D44 -2.81618 0.00013 0.00000 -0.00033 -0.00032 -2.81650 D45 0.21878 -0.00230 0.00000 -0.09296 -0.09334 0.12544 D46 -1.51715 0.00022 0.00000 0.03447 0.03488 -1.48227 D47 -0.25865 0.00023 0.00000 0.05922 0.05970 -0.19895 D48 2.77631 -0.00220 0.00000 -0.03341 -0.03333 2.74299 D49 -0.14929 -0.00071 0.00000 -0.01050 -0.01036 -0.15965 D50 1.80804 0.00137 0.00000 0.06566 0.06622 1.87426 D51 -1.43786 -0.00079 0.00000 -0.02307 -0.02147 -1.45933 Item Value Threshold Converged? Maximum Force 0.010552 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.098024 0.001800 NO RMS Displacement 0.027636 0.001200 NO Predicted change in Energy=-4.396497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623764 0.642138 1.195593 2 1 0 -1.517596 0.695753 0.552331 3 1 0 -0.590183 1.385891 2.006479 4 6 0 0.048496 -0.558167 1.344801 5 1 0 0.660745 -0.729988 2.243405 6 6 0 0.129974 -1.478854 0.298420 7 1 0 0.798130 -2.346367 0.424425 8 6 0 -0.462176 -1.253957 -0.917900 9 1 0 -1.295387 -0.554311 -1.050976 10 1 0 -0.241992 -1.896846 -1.777535 11 6 0 0.405787 1.558208 -0.258286 12 1 0 1.299695 1.634572 0.376752 13 1 0 -0.232875 2.458630 -0.257736 14 6 0 0.422062 0.749721 -1.374714 15 1 0 -0.316228 0.885248 -2.167664 16 1 0 1.257292 0.084300 -1.597990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102540 0.000000 3 H 1.100833 1.857668 0.000000 4 C 1.383809 2.157074 2.150602 0.000000 5 H 2.151884 3.104455 2.469393 1.100845 0.000000 6 C 2.423148 2.740050 3.412162 1.396143 2.150694 7 H 3.398182 3.825368 4.284864 2.146323 2.437261 8 C 2.843965 2.660237 3.941722 2.421719 3.395488 9 H 2.632420 2.045148 3.689136 2.746959 3.835396 10 H 3.928318 3.711740 5.021589 3.409608 4.283042 11 C 2.003229 2.258391 2.480082 2.678916 3.399898 12 H 2.314114 2.974783 2.507885 2.703835 3.079577 13 H 2.358941 2.326897 2.530831 3.427588 4.149886 14 C 2.777014 2.734719 3.586338 3.040705 3.916286 15 H 3.386027 2.979525 4.212976 3.814955 4.798020 16 H 3.413746 3.563391 4.254350 3.245607 3.971806 6 7 8 9 10 6 C 0.000000 7 H 1.102220 0.000000 8 C 1.371369 2.140926 0.000000 9 H 2.169632 3.125874 1.096109 0.000000 10 H 2.150039 2.476399 1.095792 1.854705 0.000000 11 C 3.099958 3.983182 3.016078 2.825791 3.829509 12 H 3.326831 4.012695 3.622695 3.682943 4.414597 13 H 3.993088 4.961483 3.777791 3.291805 4.613030 14 C 2.802006 3.600568 2.237249 2.180582 2.758178 15 H 3.445235 4.289995 2.481816 2.068351 2.810295 16 H 2.703824 3.195173 2.282548 2.687605 2.490989 11 12 13 14 15 11 C 0.000000 12 H 1.099170 0.000000 13 H 1.103925 1.852139 0.000000 14 C 1.378525 2.149613 2.144052 0.000000 15 H 2.149397 3.105921 2.475946 1.091883 0.000000 16 H 2.166166 2.510926 3.107141 1.090984 1.855265 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 -0.304516 1.351746 0.529707 2 1 0 -0.424628 0.815088 1.485304 3 1 0 -0.841886 2.310325 0.464965 4 6 0 0.833063 1.156371 -0.233622 5 1 0 1.151547 1.935258 -0.943385 6 6 0 1.477503 -0.081567 -0.271334 7 1 0 2.287599 -0.220138 -1.005794 8 6 0 1.032752 -1.157063 0.454033 9 1 0 0.398436 -1.051614 1.341715 10 1 0 1.438530 -2.159722 0.278592 11 6 0 -1.618359 0.077220 -0.284127 12 1 0 -1.626111 0.636738 -1.230200 13 1 0 -2.433885 0.343683 0.410542 14 6 0 -1.092941 -1.196566 -0.242495 15 1 0 -1.340720 -1.871452 0.579298 16 1 0 -0.573894 -1.639013 -1.094010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5127307 3.7855228 2.4228702 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 142.4498244493 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001172 -0.006460 0.004433 Ang= 0.91 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) = 0.116966862925 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006888104 -0.006768594 0.007231596 2 1 -0.003360888 0.000088061 0.002256565 3 1 0.000330215 0.000365515 -0.000753387 4 6 -0.001437966 0.008116436 0.006196443 5 1 0.000409035 -0.000063746 0.000335572 6 6 -0.001141555 -0.006418407 -0.008153723 7 1 0.000211888 -0.000662880 -0.000014233 8 6 -0.000025117 -0.000929614 0.003789730 9 1 -0.009099601 -0.006644343 0.001995742 10 1 -0.000127540 -0.000335475 -0.000674227 11 6 0.008233968 0.004343901 -0.010428276 12 1 0.003248868 0.001082612 -0.000296116 13 1 -0.000953265 -0.001278508 0.001058649 14 6 0.004221867 0.004194383 0.005448319 15 1 -0.000919439 0.002490234 -0.004965758 16 1 0.007297635 0.002420425 -0.003026897 ------------------------------------------------------------------- Cartesian Forces: Max 0.010428276 RMS 0.004333912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009660006 RMS 0.001813536 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04223 0.00416 0.00895 0.01283 0.01471 Eigenvalues --- 0.01611 0.01673 0.01813 0.02051 0.02267 Eigenvalues --- 0.02489 0.02619 0.02871 0.03116 0.03527 Eigenvalues --- 0.04278 0.04948 0.05498 0.06359 0.06715 Eigenvalues --- 0.07458 0.08015 0.08352 0.09012 0.10208 Eigenvalues --- 0.11040 0.11426 0.15445 0.26896 0.27639 Eigenvalues --- 0.29306 0.32403 0.37004 0.38141 0.40697 Eigenvalues --- 0.40951 0.41327 0.41565 0.41984 0.66457 Eigenvalues --- 0.67474 0.76019 Eigenvectors required to have negative eigenvalues: D5 A7 A3 D43 A22 1 -0.27109 0.25993 -0.25715 -0.24032 -0.23815 A28 D4 D39 R4 D44 1 0.23496 -0.22670 0.22385 0.21339 -0.19440 RFO step: Lambda0=1.949501261D-03 Lambda=-8.90273588D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.02713589 RMS(Int)= 0.00082004 Iteration 2 RMS(Cart)= 0.00077149 RMS(Int)= 0.00034707 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00034707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08350 -0.00030 0.00000 -0.00049 -0.00052 2.08298 R2 2.08027 -0.00030 0.00000 0.00061 0.00061 2.08088 R3 2.61502 -0.00196 0.00000 0.00398 0.00387 2.61889 R4 4.37304 0.00650 0.00000 0.07875 0.07889 4.45193 R5 4.26774 0.00629 0.00000 0.08377 0.08375 4.35149 R6 2.08030 0.00051 0.00000 -0.00072 -0.00072 2.07958 R7 2.63833 0.00966 0.00000 0.03231 0.03229 2.67062 R8 2.08289 0.00065 0.00000 -0.00046 -0.00046 2.08244 R9 2.59151 -0.00117 0.00000 0.00555 0.00565 2.59716 R10 2.07135 0.00162 0.00000 -0.00117 -0.00083 2.07052 R11 2.07075 0.00070 0.00000 0.00213 0.00213 2.07287 R12 4.31339 0.00581 0.00000 0.09211 0.09205 4.40544 R13 4.12070 0.00570 0.00000 0.12214 0.12213 4.24283 R14 3.90862 0.00401 0.00000 0.09561 0.09581 4.00442 R15 2.07713 0.00060 0.00000 0.00258 0.00246 2.07959 R16 2.08612 -0.00049 0.00000 0.00005 0.00005 2.08617 R17 2.60503 -0.00164 0.00000 0.00679 0.00679 2.61183 R18 2.06336 0.00380 0.00000 0.00601 0.00548 2.06884 R19 2.06166 0.00273 0.00000 0.00315 0.00304 2.06470 A1 2.00605 -0.00048 0.00000 -0.01279 -0.01292 1.99313 A2 2.09316 0.00075 0.00000 0.00564 0.00540 2.09856 A3 2.03369 -0.00177 0.00000 0.03622 0.03626 2.06996 A4 2.08494 0.00044 0.00000 -0.00271 -0.00257 2.08237 A5 1.51631 0.00070 0.00000 0.00339 0.00337 1.51968 A6 1.57715 -0.00034 0.00000 -0.01898 -0.01893 1.55821 A7 1.09003 0.00204 0.00000 -0.03583 -0.03589 1.05414 A8 2.08700 0.00029 0.00000 0.00740 0.00755 2.09456 A9 2.11711 -0.00030 0.00000 -0.00867 -0.00916 2.10795 A10 2.06736 -0.00007 0.00000 -0.00131 -0.00112 2.06624 A11 2.05864 0.00003 0.00000 0.00151 0.00157 2.06021 A12 2.13105 0.00027 0.00000 -0.00750 -0.00776 2.12328 A13 2.08543 -0.00036 0.00000 0.00388 0.00394 2.08937 A14 2.14193 0.00060 0.00000 -0.00345 -0.00460 2.13733 A15 2.10926 -0.00013 0.00000 -0.00455 -0.00496 2.10430 A16 1.60594 0.00020 0.00000 0.00181 0.00114 1.60708 A17 2.01749 -0.00060 0.00000 -0.00095 -0.00079 2.01670 A18 1.73374 0.00062 0.00000 0.08480 0.08512 1.81886 A19 1.52965 -0.00020 0.00000 -0.03890 -0.03870 1.49095 A20 1.37050 -0.00043 0.00000 -0.08585 -0.08579 1.28471 A21 1.72131 -0.00014 0.00000 -0.09121 -0.09081 1.63050 A22 2.10805 -0.00226 0.00000 0.03328 0.03339 2.14144 A23 1.38838 -0.00076 0.00000 -0.03266 -0.03270 1.35568 A24 1.64765 0.00163 0.00000 0.01796 0.01816 1.66580 A25 1.99714 0.00019 0.00000 0.00837 0.00873 2.00587 A26 2.09329 0.00014 0.00000 -0.01731 -0.01812 2.07517 A27 2.07785 0.00035 0.00000 -0.00174 -0.00161 2.07624 A28 1.04566 0.00194 0.00000 -0.03408 -0.03419 1.01148 A29 1.79384 0.00081 0.00000 -0.01416 -0.01401 1.77983 A30 1.84275 0.00021 0.00000 0.07230 0.07209 1.91484 A31 2.10292 0.00049 0.00000 -0.00693 -0.00785 2.09508 A32 2.13235 -0.00043 0.00000 -0.00973 -0.01034 2.12201 A33 2.03167 -0.00011 0.00000 0.00614 0.00590 2.03758 A34 1.28691 -0.00052 0.00000 -0.07185 -0.07211 1.21479 D1 1.79072 -0.00018 0.00000 0.01879 0.01849 1.80921 D2 -1.81655 0.00148 0.00000 -0.00383 -0.00401 -1.82056 D3 0.05423 0.00021 0.00000 0.00192 0.00198 0.05621 D4 -2.72240 -0.00080 0.00000 0.03356 0.03353 -2.68887 D5 0.58562 -0.00024 0.00000 0.05185 0.05180 0.63742 D6 -0.06740 0.00070 0.00000 0.00741 0.00732 -0.06008 D7 -3.04257 0.00125 0.00000 0.02571 0.02559 -3.01697 D8 1.44440 0.00130 0.00000 0.00065 0.00060 1.44500 D9 -1.53077 0.00185 0.00000 0.01895 0.01887 -1.51190 D10 -0.11436 -0.00057 0.00000 -0.00630 -0.00651 -0.12088 D11 -2.14602 -0.00006 0.00000 -0.00038 -0.00078 -2.14680 D12 2.05178 -0.00050 0.00000 0.00129 0.00072 2.05250 D13 -0.11913 -0.00054 0.00000 -0.00646 -0.00668 -0.12580 D14 -2.07928 -0.00023 0.00000 0.00086 0.00108 -2.07820 D15 2.13125 -0.00033 0.00000 0.00521 0.00565 2.13690 D16 2.98887 0.00000 0.00000 -0.02571 -0.02565 2.96322 D17 -0.01578 0.00047 0.00000 -0.00823 -0.00821 -0.02399 D18 0.01188 0.00051 0.00000 -0.00843 -0.00849 0.00339 D19 -2.99277 0.00098 0.00000 0.00905 0.00895 -2.98381 D20 -0.38102 -0.00102 0.00000 -0.07936 -0.07929 -0.46032 D21 2.95087 -0.00016 0.00000 -0.02118 -0.02122 2.92965 D22 1.40702 -0.00004 0.00000 0.02315 0.02315 1.43017 D23 2.89955 -0.00057 0.00000 -0.06142 -0.06137 2.83819 D24 -0.05174 0.00029 0.00000 -0.00324 -0.00329 -0.05503 D25 -1.59559 0.00041 0.00000 0.04109 0.04108 -1.55451 D26 1.56743 0.00061 0.00000 0.05877 0.05819 1.62561 D27 1.94950 0.00076 0.00000 0.04614 0.04695 1.99645 D28 -1.75521 -0.00017 0.00000 0.00307 0.00241 -1.75280 D29 -1.37314 -0.00002 0.00000 -0.00956 -0.00883 -1.38196 D30 -0.15188 -0.00020 0.00000 0.00029 -0.00024 -0.15212 D31 0.23019 -0.00006 0.00000 -0.01234 -0.01148 0.21871 D32 -1.84407 -0.00028 0.00000 -0.00007 -0.00062 -1.84469 D33 0.31385 0.00047 0.00000 0.00965 0.01053 0.32438 D34 2.33067 -0.00015 0.00000 0.00517 0.00462 2.33529 D35 -1.92224 0.00040 0.00000 -0.01023 -0.00977 -1.93201 D36 0.33024 0.00045 0.00000 0.00827 0.00918 0.33942 D37 0.05806 0.00017 0.00000 0.00214 0.00220 0.06026 D38 1.66752 -0.00175 0.00000 -0.01793 -0.01784 1.64967 D39 -1.97523 -0.00027 0.00000 -0.03955 -0.03947 -2.01469 D40 -0.07759 0.00075 0.00000 -0.00353 -0.00372 -0.08131 D41 1.20572 0.00035 0.00000 -0.01827 -0.01830 1.18742 D42 -2.13553 0.00006 0.00000 -0.08148 -0.08128 -2.21681 D43 2.18337 -0.00077 0.00000 0.04398 0.04356 2.22693 D44 -2.81650 -0.00117 0.00000 0.02924 0.02898 -2.78752 D45 0.12544 -0.00146 0.00000 -0.03397 -0.03400 0.09143 D46 -1.48227 0.00073 0.00000 0.02393 0.02370 -1.45856 D47 -0.19895 0.00032 0.00000 0.00918 0.00912 -0.18983 D48 2.74299 0.00003 0.00000 -0.05402 -0.05386 2.68913 D49 -0.15965 -0.00013 0.00000 -0.00093 -0.00121 -0.16085 D50 1.87426 0.00086 0.00000 0.03496 0.03523 1.90948 D51 -1.45933 0.00065 0.00000 -0.02715 -0.02719 -1.48652 Item Value Threshold Converged? Maximum Force 0.009660 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.103282 0.001800 NO RMS Displacement 0.027362 0.001200 NO Predicted change in Energy=-3.003762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640885 0.650776 1.199954 2 1 0 -1.555685 0.695700 0.586677 3 1 0 -0.598300 1.403225 2.002790 4 6 0 0.035518 -0.548492 1.357532 5 1 0 0.653492 -0.718424 2.252102 6 6 0 0.127541 -1.472243 0.291966 7 1 0 0.813895 -2.326922 0.405097 8 6 0 -0.468269 -1.233272 -0.923255 9 1 0 -1.350042 -0.591700 -1.029835 10 1 0 -0.227180 -1.854562 -1.794521 11 6 0 0.418941 1.531173 -0.253150 12 1 0 1.333074 1.618607 0.353272 13 1 0 -0.230777 2.423661 -0.246795 14 6 0 0.436254 0.723983 -1.374934 15 1 0 -0.309896 0.865464 -2.163476 16 1 0 1.304299 0.108997 -1.624021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102264 0.000000 3 H 1.101153 1.850014 0.000000 4 C 1.385855 2.161980 2.151111 0.000000 5 H 2.158040 3.107065 2.475992 1.100466 0.000000 6 C 2.433543 2.760450 3.423752 1.413229 2.164948 7 H 3.408059 3.845013 4.296616 2.162364 2.454470 8 C 2.843844 2.680168 3.940782 2.434073 3.406803 9 H 2.649266 2.076728 3.706974 2.760645 3.847248 10 H 3.926162 3.733479 5.017018 3.422026 4.294362 11 C 2.002459 2.302710 2.477986 2.658254 3.375203 12 H 2.355862 3.041573 2.549020 2.718181 3.086925 13 H 2.324735 2.331503 2.497397 3.387989 4.110854 14 C 2.792067 2.795808 3.597317 3.040749 3.909364 15 H 3.386489 3.023930 4.210717 3.809997 4.788961 16 H 3.471614 3.662092 4.295191 3.306320 4.016529 6 7 8 9 10 6 C 0.000000 7 H 1.101978 0.000000 8 C 1.374358 2.145817 0.000000 9 H 2.169277 3.122922 1.095672 0.000000 10 H 2.150679 2.478967 1.096918 1.854827 0.000000 11 C 3.066362 3.933723 2.979654 2.870388 3.775778 12 H 3.318196 3.979878 3.606601 3.741331 4.371534 13 H 3.949269 4.907580 3.726548 3.310334 4.549578 14 C 2.774396 3.552344 2.202958 2.245211 2.695384 15 H 3.418394 4.248741 2.442933 2.119050 2.746181 16 H 2.748833 3.208039 2.331257 2.808836 2.496010 11 12 13 14 15 11 C 0.000000 12 H 1.100469 0.000000 13 H 1.103951 1.858446 0.000000 14 C 1.382119 2.142740 2.146284 0.000000 15 H 2.150283 3.098483 2.471418 1.094785 0.000000 16 H 2.164655 2.487858 3.100142 1.092591 1.862493 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 -0.293282 1.368081 0.531587 2 1 0 -0.392884 0.873137 1.511433 3 1 0 -0.832860 2.324684 0.452195 4 6 0 0.836291 1.159900 -0.243860 5 1 0 1.153028 1.922832 -0.970935 6 6 0 1.465412 -0.105052 -0.280206 7 1 0 2.250490 -0.271673 -1.035351 8 6 0 1.003282 -1.162167 0.466656 9 1 0 0.444905 -1.023783 1.399159 10 1 0 1.371868 -2.178737 0.282378 11 6 0 -1.594983 0.085992 -0.287965 12 1 0 -1.624824 0.607170 -1.256735 13 1 0 -2.391688 0.373786 0.419949 14 6 0 -1.084526 -1.197333 -0.235372 15 1 0 -1.335847 -1.853108 0.604480 16 1 0 -0.635345 -1.670835 -1.111607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427648 3.8426924 2.4433030 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 142.3894854223 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004742 -0.001698 0.004336 Ang= 0.76 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) = 0.114661175648 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 -0.002494211 -0.003470913 0.003416453 2 1 -0.001711503 -0.000163658 0.000359295 3 1 0.000495695 0.000150848 -0.000210422 4 6 0.000788556 -0.009128247 -0.011903146 5 1 -0.000145135 -0.000192576 -0.000297771 6 6 -0.001392927 0.008640226 0.010914837 7 1 -0.000291913 0.000172542 0.000423355 8 6 0.002094527 0.002994477 0.002004034 9 1 -0.007253614 -0.004638507 0.001611424 10 1 -0.000533194 -0.000381362 -0.000207576 11 6 0.003592828 0.003443285 -0.003569085 12 1 0.001157471 0.001040167 0.000719158 13 1 0.000283619 -0.000196135 0.000270362 14 6 -0.000178496 -0.002141573 0.002986246 15 1 0.000606912 0.001942239 -0.003931350 16 1 0.004981387 0.001929188 -0.002585814 ------------------------------------------------------------------- Cartesian Forces: Max 0.011903146 RMS 0.003704437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014372828 RMS 0.001687629 Search for a saddle point. Step number 11 out of a maximum of 100 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 --- -0.05101 0.00317 0.00897 0.01329 0.01478 Eigenvalues --- 0.01612 0.01671 0.01856 0.02044 0.02296 Eigenvalues --- 0.02519 0.02588 0.02857 0.03187 0.03565 Eigenvalues --- 0.04259 0.04891 0.05375 0.06253 0.06648 Eigenvalues --- 0.07475 0.07883 0.08363 0.08878 0.10312 Eigenvalues --- 0.10976 0.11362 0.15314 0.26784 0.28130 Eigenvalues --- 0.29886 0.32264 0.36917 0.38079 0.40740 Eigenvalues --- 0.40938 0.41321 0.41552 0.41984 0.66340 Eigenvalues --- 0.67400 0.76032 Eigenvectors required to have negative eigenvalues: D5 A7 A3 D43 A22 1 -0.26624 0.25231 -0.25019 -0.23590 -0.23155 A28 D4 D39 D44 D48 1 0.22969 -0.22072 0.21549 -0.19118 0.17898 RFO step: Lambda0=1.457162311D-05 Lambda=-6.60870468D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.02573222 RMS(Int)= 0.00077128 Iteration 2 RMS(Cart)= 0.00070774 RMS(Int)= 0.00039872 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00039872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08298 0.00032 0.00000 0.00082 0.00078 2.08376 R2 2.08088 -0.00003 0.00000 -0.00240 -0.00240 2.07848 R3 2.61889 -0.00047 0.00000 -0.00588 -0.00605 2.61283 R4 4.45193 0.00266 0.00000 0.06938 0.06932 4.52125 R5 4.35149 0.00259 0.00000 0.06592 0.06579 4.41728 R6 2.07958 -0.00029 0.00000 0.00227 0.00227 2.08184 R7 2.67062 -0.01437 0.00000 -0.04858 -0.04862 2.62199 R8 2.08244 -0.00027 0.00000 0.00155 0.00155 2.08399 R9 2.59716 0.00033 0.00000 0.00432 0.00445 2.60161 R10 2.07052 0.00125 0.00000 0.00193 0.00234 2.07286 R11 2.07287 0.00026 0.00000 0.00077 0.00077 2.07365 R12 4.40544 0.00283 0.00000 0.08038 0.08039 4.48582 R13 4.24283 0.00248 0.00000 0.12295 0.12275 4.36558 R14 4.00442 0.00271 0.00000 0.13995 0.14055 4.14498 R15 2.07959 0.00020 0.00000 0.00403 0.00406 2.08365 R16 2.08617 -0.00032 0.00000 -0.00259 -0.00259 2.08358 R17 2.61183 0.00018 0.00000 -0.00010 -0.00007 2.61176 R18 2.06884 0.00226 0.00000 -0.00173 -0.00219 2.06666 R19 2.06470 0.00137 0.00000 0.00492 0.00462 2.06932 A1 1.99313 0.00031 0.00000 0.00893 0.00857 2.00171 A2 2.09856 -0.00040 0.00000 0.00453 0.00364 2.10220 A3 2.06996 -0.00056 0.00000 -0.03241 -0.03233 2.03762 A4 2.08237 0.00035 0.00000 0.01054 0.01042 2.09280 A5 1.51968 -0.00038 0.00000 -0.00776 -0.00760 1.51208 A6 1.55821 0.00050 0.00000 -0.00625 -0.00632 1.55189 A7 1.05414 0.00052 0.00000 0.03318 0.03302 1.08716 A8 2.09456 -0.00038 0.00000 -0.00631 -0.00602 2.08854 A9 2.10795 0.00130 0.00000 0.00280 0.00228 2.11022 A10 2.06624 -0.00085 0.00000 0.00378 0.00401 2.07025 A11 2.06021 -0.00102 0.00000 0.00377 0.00391 2.06412 A12 2.12328 0.00138 0.00000 0.00419 0.00395 2.12723 A13 2.08937 -0.00028 0.00000 -0.00916 -0.00909 2.08028 A14 2.13733 0.00006 0.00000 -0.01358 -0.01503 2.12230 A15 2.10430 0.00009 0.00000 -0.00202 -0.00247 2.10182 A16 1.60708 0.00037 0.00000 0.00900 0.00897 1.61606 A17 2.01670 -0.00044 0.00000 0.00266 0.00278 2.01948 A18 1.81886 0.00133 0.00000 0.08118 0.08164 1.90050 A19 1.49095 -0.00053 0.00000 -0.03718 -0.03731 1.45364 A20 1.28471 -0.00145 0.00000 -0.07952 -0.07954 1.20516 A21 1.63050 -0.00118 0.00000 -0.09384 -0.09291 1.53758 A22 2.14144 -0.00050 0.00000 -0.03429 -0.03408 2.10735 A23 1.35568 0.00047 0.00000 -0.01975 -0.01992 1.33576 A24 1.66580 -0.00076 0.00000 0.00123 0.00145 1.66726 A25 2.00587 -0.00037 0.00000 -0.00101 -0.00181 2.00406 A26 2.07517 0.00020 0.00000 0.01715 0.01656 2.09172 A27 2.07624 0.00075 0.00000 0.01173 0.01146 2.08770 A28 1.01148 0.00049 0.00000 0.03177 0.03152 1.04300 A29 1.77983 -0.00068 0.00000 -0.01424 -0.01431 1.76552 A30 1.91484 0.00152 0.00000 0.05995 0.05981 1.97465 A31 2.09508 0.00112 0.00000 -0.00542 -0.00645 2.08863 A32 2.12201 -0.00104 0.00000 0.00162 0.00074 2.12274 A33 2.03758 -0.00020 0.00000 -0.01334 -0.01396 2.02362 A34 1.21479 -0.00154 0.00000 -0.06070 -0.06107 1.15372 D1 1.80921 -0.00043 0.00000 -0.01501 -0.01505 1.79416 D2 -1.82056 0.00023 0.00000 0.03783 0.03794 -1.78262 D3 0.05621 0.00017 0.00000 0.00721 0.00711 0.06331 D4 -2.68887 -0.00039 0.00000 -0.02401 -0.02402 -2.71289 D5 0.63742 -0.00074 0.00000 -0.02610 -0.02615 0.61127 D6 -0.06008 0.00028 0.00000 0.03093 0.03108 -0.02900 D7 -3.01697 -0.00008 0.00000 0.02885 0.02895 -2.98803 D8 1.44500 0.00010 0.00000 0.01798 0.01813 1.46313 D9 -1.51190 -0.00026 0.00000 0.01590 0.01600 -1.49590 D10 -0.12088 -0.00043 0.00000 -0.01703 -0.01702 -0.13789 D11 -2.14680 -0.00045 0.00000 -0.01606 -0.01630 -2.16310 D12 2.05250 -0.00079 0.00000 -0.02737 -0.02758 2.02491 D13 -0.12580 -0.00045 0.00000 -0.01737 -0.01733 -0.14314 D14 -2.07820 -0.00028 0.00000 -0.00349 -0.00386 -2.08206 D15 2.13690 -0.00119 0.00000 -0.01546 -0.01564 2.12126 D16 2.96322 0.00055 0.00000 -0.01251 -0.01229 2.95092 D17 -0.02399 0.00000 0.00000 -0.00275 -0.00250 -0.02648 D18 0.00339 0.00015 0.00000 -0.01351 -0.01337 -0.00997 D19 -2.98381 -0.00039 0.00000 -0.00375 -0.00357 -2.98738 D20 -0.46032 -0.00058 0.00000 -0.06484 -0.06458 -0.52490 D21 2.92965 0.00089 0.00000 -0.00164 -0.00161 2.92804 D22 1.43017 0.00129 0.00000 0.03623 0.03639 1.46656 D23 2.83819 -0.00108 0.00000 -0.05607 -0.05583 2.78236 D24 -0.05503 0.00040 0.00000 0.00714 0.00714 -0.04789 D25 -1.55451 0.00080 0.00000 0.04501 0.04514 -1.50937 D26 1.62561 0.00120 0.00000 0.06433 0.06376 1.68937 D27 1.99645 0.00136 0.00000 0.05883 0.05924 2.05569 D28 -1.75280 -0.00014 0.00000 0.00359 0.00303 -1.74977 D29 -1.38196 0.00002 0.00000 -0.00191 -0.00149 -1.38345 D30 -0.15212 -0.00022 0.00000 0.00134 0.00078 -0.15134 D31 0.21871 -0.00006 0.00000 -0.00416 -0.00374 0.21497 D32 -1.84469 0.00004 0.00000 -0.00052 -0.00155 -1.84624 D33 0.32438 0.00051 0.00000 0.00573 0.00652 0.33090 D34 2.33529 -0.00003 0.00000 0.00197 0.00135 2.33664 D35 -1.93201 0.00139 0.00000 -0.02465 -0.02396 -1.95598 D36 0.33942 0.00058 0.00000 0.00284 0.00354 0.34296 D37 0.06026 0.00019 0.00000 0.00731 0.00717 0.06742 D38 1.64967 0.00031 0.00000 -0.03499 -0.03487 1.61480 D39 -2.01469 0.00163 0.00000 0.02138 0.02150 -1.99319 D40 -0.08131 0.00073 0.00000 0.01340 0.01313 -0.06818 D41 1.18742 0.00053 0.00000 0.02384 0.02372 1.21115 D42 -2.21681 -0.00006 0.00000 -0.05553 -0.05549 -2.27230 D43 2.22693 -0.00042 0.00000 -0.01950 -0.01984 2.20708 D44 -2.78752 -0.00062 0.00000 -0.00906 -0.00926 -2.79678 D45 0.09143 -0.00121 0.00000 -0.08844 -0.08847 0.00296 D46 -1.45856 0.00061 0.00000 0.03544 0.03538 -1.42318 D47 -0.18983 0.00041 0.00000 0.04588 0.04597 -0.14386 D48 2.68913 -0.00018 0.00000 -0.03349 -0.03325 2.65588 D49 -0.16085 -0.00028 0.00000 0.00164 0.00145 -0.15940 D50 1.90948 -0.00063 0.00000 0.03676 0.03741 1.94689 D51 -1.48652 -0.00101 0.00000 -0.03908 -0.03805 -1.52458 Item Value Threshold Converged? Maximum Force 0.014373 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.093676 0.001800 NO RMS Displacement 0.025951 0.001200 NO Predicted change in Energy=-2.902696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658730 0.632925 1.226929 2 1 0 -1.561044 0.691576 0.595832 3 1 0 -0.605638 1.388971 2.024000 4 6 0 0.024892 -0.561203 1.362738 5 1 0 0.642104 -0.737344 2.258109 6 6 0 0.122820 -1.450912 0.302558 7 1 0 0.824052 -2.297124 0.394009 8 6 0 -0.475985 -1.203342 -0.912133 9 1 0 -1.399613 -0.616595 -0.988640 10 1 0 -0.224601 -1.811952 -1.789930 11 6 0 0.435904 1.531497 -0.282093 12 1 0 1.335162 1.622233 0.349470 13 1 0 -0.229092 2.410880 -0.269735 14 6 0 0.453288 0.703823 -1.388803 15 1 0 -0.284643 0.846605 -2.183217 16 1 0 1.343104 0.125933 -1.659689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102676 0.000000 3 H 1.099884 1.854406 0.000000 4 C 1.382652 2.161665 2.153605 0.000000 5 H 2.152473 3.107867 2.476466 1.101665 0.000000 6 C 2.409909 2.740742 3.399845 1.387499 2.145464 7 H 3.387858 3.829065 4.276468 2.142548 2.437394 8 C 2.825042 2.653682 3.918899 2.416249 3.393776 9 H 2.649331 2.061049 3.705224 2.749775 3.837261 10 H 3.907343 3.707505 4.993712 3.400873 4.276983 11 C 2.069493 2.337524 2.534400 2.693287 3.412152 12 H 2.392544 3.052020 2.573939 2.740604 3.113011 13 H 2.363412 2.340792 2.539154 3.400405 4.130411 14 C 2.843179 2.827801 3.638402 3.058561 3.925886 15 H 3.437252 3.062082 4.254159 3.827733 4.805532 16 H 3.549218 3.720404 4.354586 3.368220 4.072566 6 7 8 9 10 6 C 0.000000 7 H 1.102798 0.000000 8 C 1.376711 2.143003 0.000000 9 H 2.163580 3.111363 1.096911 0.000000 10 H 2.151641 2.470759 1.097328 1.857848 0.000000 11 C 3.055258 3.907186 2.950904 2.912495 3.726727 12 H 3.303966 3.952793 3.585495 3.779138 4.336303 13 H 3.919796 4.869801 3.679162 3.324537 4.488131 14 C 2.759129 3.510209 2.174406 2.310168 2.636202 15 H 3.409353 4.213588 2.419617 2.193428 2.688160 16 H 2.797490 3.218430 2.373795 2.919615 2.496010 11 12 13 14 15 11 C 0.000000 12 H 1.102619 0.000000 13 H 1.102582 1.858028 0.000000 14 C 1.382083 2.154709 2.152207 0.000000 15 H 2.145353 3.104815 2.472136 1.093628 0.000000 16 H 2.167116 2.505134 3.102378 1.095039 1.855535 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 0.040782 1.420909 0.528955 2 1 0 -0.170301 0.958025 1.507258 3 1 0 -0.291206 2.465146 0.433577 4 6 0 1.074836 0.951470 -0.259769 5 1 0 1.542767 1.619922 -0.999958 6 6 0 1.391426 -0.399084 -0.290220 7 1 0 2.094080 -0.753472 -1.062780 8 6 0 0.718107 -1.321278 0.478892 9 1 0 0.281739 -1.051984 1.448572 10 1 0 0.844216 -2.395814 0.295602 11 6 0 -1.559602 0.392122 -0.285398 12 1 0 -1.480923 0.922632 -1.248797 13 1 0 -2.251153 0.850878 0.440542 14 6 0 -1.308144 -0.965561 -0.225251 15 1 0 -1.686688 -1.549366 0.618490 16 1 0 -1.026960 -1.537433 -1.115761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4287173 3.8343417 2.4466308 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 142.3289968583 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994328 0.005837 -0.004280 0.106106 Ang= 12.21 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) = 0.112725644817 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 -0.003990210 0.000023035 0.003352052 2 1 -0.000301875 0.000658877 0.000846352 3 1 0.000354171 0.000026374 -0.000461785 4 6 -0.000108913 0.008310190 0.009312677 5 1 0.000111274 0.000108510 0.000348463 6 6 0.002325264 -0.010604435 -0.009235756 7 1 0.000118810 -0.000482650 0.000133718 8 6 0.000998037 0.001812241 -0.000599147 9 1 -0.004263529 -0.002432631 -0.000055173 10 1 -0.000824428 -0.000435127 -0.000164226 11 6 0.004409005 0.001416127 -0.003070271 12 1 -0.000827551 0.000039583 -0.001078178 13 1 -0.000228600 -0.001110572 0.000471027 14 6 0.000637458 0.000596556 0.004816128 15 1 -0.001137025 0.001497086 -0.004419639 16 1 0.002728111 0.000576837 -0.000196240 ------------------------------------------------------------------- Cartesian Forces: Max 0.010604435 RMS 0.003249381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013645326 RMS 0.001589617 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05359 0.00166 0.00895 0.01340 0.01476 Eigenvalues --- 0.01607 0.01690 0.01855 0.02051 0.02291 Eigenvalues --- 0.02522 0.02565 0.02866 0.03156 0.03545 Eigenvalues --- 0.04287 0.04990 0.05263 0.06141 0.06756 Eigenvalues --- 0.07438 0.07806 0.08366 0.08825 0.10432 Eigenvalues --- 0.10961 0.11362 0.15264 0.26096 0.28604 Eigenvalues --- 0.32061 0.32263 0.36926 0.38054 0.40784 Eigenvalues --- 0.40934 0.41325 0.41548 0.42075 0.66293 Eigenvalues --- 0.67403 0.76175 Eigenvectors required to have negative eigenvalues: D5 A7 A3 A22 D43 1 0.27114 -0.26233 0.26031 0.24140 0.24073 A28 D4 D39 R4 D44 1 -0.23851 0.22760 -0.22062 -0.19662 0.18784 RFO step: Lambda0=4.723349327D-04 Lambda=-3.87144925D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.02785756 RMS(Int)= 0.00112040 Iteration 2 RMS(Cart)= 0.00093549 RMS(Int)= 0.00050503 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00050503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08376 -0.00046 0.00000 -0.00011 -0.00018 2.08357 R2 2.07848 -0.00030 0.00000 -0.00042 -0.00042 2.07806 R3 2.61283 0.00122 0.00000 0.00451 0.00445 2.61728 R4 4.52125 0.00124 0.00000 0.04724 0.04721 4.56846 R5 4.41728 0.00191 0.00000 0.05111 0.05126 4.46854 R6 2.08184 0.00033 0.00000 -0.00080 -0.00080 2.08104 R7 2.62199 0.01365 0.00000 0.03783 0.03795 2.65994 R8 2.08399 0.00046 0.00000 -0.00214 -0.00214 2.08185 R9 2.60161 0.00170 0.00000 0.00968 0.00987 2.61148 R10 2.07286 0.00166 0.00000 0.00718 0.00782 2.08068 R11 2.07365 0.00018 0.00000 0.00168 0.00168 2.07533 R12 4.48582 0.00109 0.00000 0.04867 0.04904 4.53486 R13 4.36558 0.00194 0.00000 0.10560 0.10526 4.47085 R14 4.14498 0.00153 0.00000 0.15115 0.15121 4.29619 R15 2.08365 -0.00109 0.00000 -0.00377 -0.00392 2.07973 R16 2.08358 -0.00074 0.00000 -0.00214 -0.00214 2.08144 R17 2.61176 -0.00008 0.00000 0.00303 0.00291 2.61466 R18 2.06666 0.00380 0.00000 0.00135 0.00079 2.06744 R19 2.06932 0.00174 0.00000 0.00206 0.00161 2.07093 A1 2.00171 -0.00032 0.00000 -0.00456 -0.00453 1.99718 A2 2.10220 0.00085 0.00000 0.01011 0.00998 2.11218 A3 2.03762 -0.00095 0.00000 0.01027 0.01044 2.04807 A4 2.09280 -0.00003 0.00000 -0.00375 -0.00360 2.08920 A5 1.51208 0.00071 0.00000 0.00164 0.00156 1.51364 A6 1.55189 -0.00089 0.00000 -0.01690 -0.01707 1.53482 A7 1.08716 0.00090 0.00000 -0.01177 -0.01198 1.07518 A8 2.08854 -0.00008 0.00000 0.00236 0.00245 2.09099 A9 2.11022 -0.00010 0.00000 -0.00051 -0.00083 2.10940 A10 2.07025 0.00009 0.00000 -0.00276 -0.00255 2.06770 A11 2.06412 0.00057 0.00000 0.00200 0.00191 2.06602 A12 2.12723 -0.00128 0.00000 -0.01459 -0.01474 2.11249 A13 2.08028 0.00063 0.00000 0.00901 0.00899 2.08927 A14 2.12230 0.00121 0.00000 -0.00480 -0.00698 2.11533 A15 2.10182 -0.00041 0.00000 -0.00740 -0.00812 2.09370 A16 1.61606 -0.00074 0.00000 -0.00386 -0.00495 1.61111 A17 2.01948 -0.00090 0.00000 -0.00955 -0.00983 2.00965 A18 1.90050 0.00026 0.00000 0.10102 0.10167 2.00217 A19 1.45364 0.00069 0.00000 -0.02732 -0.02682 1.42681 A20 1.20516 -0.00019 0.00000 -0.09767 -0.09764 1.10753 A21 1.53758 0.00020 0.00000 -0.10848 -0.10736 1.43022 A22 2.10735 -0.00112 0.00000 0.01011 0.01022 2.11758 A23 1.33576 -0.00055 0.00000 -0.02657 -0.02653 1.30923 A24 1.66726 0.00141 0.00000 0.02048 0.02057 1.68783 A25 2.00406 0.00013 0.00000 0.00837 0.00851 2.01258 A26 2.09172 -0.00001 0.00000 -0.01380 -0.01424 2.07748 A27 2.08770 -0.00008 0.00000 0.00327 0.00355 2.09125 A28 1.04300 0.00115 0.00000 -0.01037 -0.01054 1.03246 A29 1.76552 0.00162 0.00000 -0.00588 -0.00529 1.76023 A30 1.97465 -0.00034 0.00000 0.07348 0.07349 2.04813 A31 2.08863 0.00071 0.00000 0.00362 0.00157 2.09019 A32 2.12274 -0.00066 0.00000 -0.02712 -0.02848 2.09427 A33 2.02362 -0.00034 0.00000 -0.00689 -0.00844 2.01518 A34 1.15372 0.00022 0.00000 -0.07270 -0.07355 1.08017 D1 1.79416 0.00024 0.00000 0.01163 0.01155 1.80571 D2 -1.78262 0.00140 0.00000 0.01473 0.01485 -1.76777 D3 0.06331 0.00006 0.00000 0.00663 0.00657 0.06989 D4 -2.71289 -0.00049 0.00000 0.02232 0.02207 -2.69082 D5 0.61127 0.00001 0.00000 0.02838 0.02814 0.63941 D6 -0.02900 0.00067 0.00000 0.02563 0.02556 -0.00345 D7 -2.98803 0.00117 0.00000 0.03169 0.03163 -2.95640 D8 1.46313 0.00098 0.00000 0.01800 0.01777 1.48090 D9 -1.49590 0.00148 0.00000 0.02405 0.02385 -1.47205 D10 -0.13789 -0.00024 0.00000 -0.01635 -0.01645 -0.15434 D11 -2.16310 -0.00009 0.00000 -0.01391 -0.01406 -2.17716 D12 2.02491 -0.00009 0.00000 -0.01139 -0.01177 2.01315 D13 -0.14314 -0.00023 0.00000 -0.01696 -0.01706 -0.16019 D14 -2.08206 -0.00011 0.00000 -0.01194 -0.01206 -2.09412 D15 2.12126 0.00026 0.00000 -0.01140 -0.01148 2.10978 D16 2.95092 -0.00022 0.00000 -0.02443 -0.02460 2.92632 D17 -0.02648 0.00033 0.00000 -0.00010 -0.00049 -0.02697 D18 -0.00997 0.00030 0.00000 -0.01896 -0.01912 -0.02910 D19 -2.98738 0.00084 0.00000 0.00538 0.00500 -2.98238 D20 -0.52490 -0.00089 0.00000 -0.09928 -0.09929 -0.62419 D21 2.92804 -0.00033 0.00000 -0.01427 -0.01421 2.91383 D22 1.46656 -0.00070 0.00000 0.01954 0.01946 1.48602 D23 2.78236 -0.00034 0.00000 -0.07406 -0.07418 2.70818 D24 -0.04789 0.00023 0.00000 0.01095 0.01091 -0.03698 D25 -1.50937 -0.00015 0.00000 0.04476 0.04458 -1.46479 D26 1.68937 -0.00027 0.00000 0.07098 0.07075 1.76012 D27 2.05569 0.00036 0.00000 0.07008 0.07102 2.12671 D28 -1.74977 -0.00075 0.00000 -0.00995 -0.01024 -1.76000 D29 -1.38345 -0.00012 0.00000 -0.01085 -0.00996 -1.39341 D30 -0.15134 -0.00014 0.00000 0.00442 0.00371 -0.14764 D31 0.21497 0.00050 0.00000 0.00352 0.00398 0.21895 D32 -1.84624 -0.00095 0.00000 -0.02631 -0.02679 -1.87303 D33 0.33090 0.00012 0.00000 -0.00376 -0.00296 0.32794 D34 2.33664 -0.00061 0.00000 -0.01973 -0.01994 2.31671 D35 -1.95598 -0.00013 0.00000 -0.01668 -0.01631 -1.97229 D36 0.34296 0.00003 0.00000 -0.00796 -0.00725 0.33571 D37 0.06742 0.00006 0.00000 0.00723 0.00718 0.07461 D38 1.61480 -0.00106 0.00000 -0.01648 -0.01642 1.59838 D39 -1.99319 -0.00098 0.00000 -0.02002 -0.01988 -2.01307 D40 -0.06818 0.00028 0.00000 0.00380 0.00350 -0.06468 D41 1.21115 0.00077 0.00000 0.03323 0.03328 1.24442 D42 -2.27230 -0.00026 0.00000 -0.07230 -0.07178 -2.34408 D43 2.20708 -0.00001 0.00000 0.02564 0.02520 2.23228 D44 -2.79678 0.00047 0.00000 0.05507 0.05497 -2.74181 D45 0.00296 -0.00056 0.00000 -0.05046 -0.05008 -0.04712 D46 -1.42318 0.00013 0.00000 0.02296 0.02259 -1.40060 D47 -0.14386 0.00062 0.00000 0.05240 0.05236 -0.09149 D48 2.65588 -0.00042 0.00000 -0.05313 -0.05269 2.60319 D49 -0.15940 -0.00008 0.00000 0.00560 0.00549 -0.15391 D50 1.94689 0.00138 0.00000 0.04489 0.04437 1.99126 D51 -1.52458 0.00058 0.00000 -0.05480 -0.05429 -1.57887 Item Value Threshold Converged? Maximum Force 0.013645 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.103836 0.001800 NO RMS Displacement 0.028084 0.001200 NO Predicted change in Energy=-1.589420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672824 0.641718 1.245201 2 1 0 -1.588089 0.706087 0.633785 3 1 0 -0.600287 1.401600 2.036766 4 6 0 0.015984 -0.552783 1.375395 5 1 0 0.634472 -0.733464 2.268457 6 6 0 0.123591 -1.445878 0.292767 7 1 0 0.843364 -2.276431 0.368771 8 6 0 -0.480522 -1.171994 -0.919575 9 1 0 -1.454561 -0.660996 -0.968915 10 1 0 -0.215977 -1.759080 -1.809194 11 6 0 0.437711 1.506536 -0.286532 12 1 0 1.345739 1.604862 0.327487 13 1 0 -0.234656 2.378891 -0.275977 14 6 0 0.458414 0.667066 -1.386198 15 1 0 -0.253184 0.823571 -2.202328 16 1 0 1.382805 0.146266 -1.660506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102580 0.000000 3 H 1.099663 1.851445 0.000000 4 C 1.385005 2.169744 2.153326 0.000000 5 H 2.155737 3.111950 2.477258 1.101241 0.000000 6 C 2.428881 2.770757 3.416674 1.407580 2.161453 7 H 3.403315 3.857151 4.288852 2.160744 2.456255 8 C 2.830687 2.677092 3.921440 2.428339 3.405740 9 H 2.685235 2.110781 3.744090 2.769477 3.853555 10 H 3.911761 3.732009 4.992896 3.413293 4.289801 11 C 2.080241 2.364650 2.546795 2.679673 3.403569 12 H 2.417527 3.083660 2.598070 2.742588 3.121062 13 H 2.350264 2.336177 2.537236 3.374102 4.112941 14 C 2.864367 2.875766 3.657468 3.051258 3.917778 15 H 3.477733 3.136768 4.292380 3.842774 4.816660 16 H 3.593635 3.795179 4.379308 3.401994 4.095201 6 7 8 9 10 6 C 0.000000 7 H 1.101666 0.000000 8 C 1.381933 2.152276 0.000000 9 H 2.167590 3.111189 1.101047 0.000000 10 H 2.152126 2.476568 1.098215 1.856326 0.000000 11 C 3.025063 3.860675 2.901451 2.957116 3.661975 12 H 3.286618 3.913888 3.549834 3.828374 4.280242 13 H 3.883384 4.821810 3.617106 3.348021 4.412925 14 C 2.719478 3.448518 2.116950 2.365871 2.553412 15 H 3.393798 4.174085 2.383153 2.273446 2.612667 16 H 2.817058 3.205998 2.399745 3.029953 2.491698 11 12 13 14 15 11 C 0.000000 12 H 1.100546 0.000000 13 H 1.101451 1.860360 0.000000 14 C 1.383620 2.145583 2.154828 0.000000 15 H 2.148035 3.093046 2.475922 1.094045 0.000000 16 H 2.152055 2.465967 3.085080 1.095891 1.851695 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 0.286701 1.418286 0.525597 2 1 0 0.016356 1.025678 1.519808 3 1 0 0.125256 2.499236 0.404184 4 6 0 1.217821 0.769990 -0.268738 5 1 0 1.788430 1.339409 -1.019003 6 6 0 1.290837 -0.635450 -0.294978 7 1 0 1.894224 -1.113735 -1.082909 8 6 0 0.458463 -1.407002 0.493439 9 1 0 0.164304 -1.079842 1.502767 10 1 0 0.374735 -2.486532 0.309918 11 6 0 -1.458003 0.627401 -0.285521 12 1 0 -1.315507 1.118941 -1.259833 13 1 0 -2.051782 1.196833 0.446852 14 6 0 -1.424992 -0.754238 -0.219286 15 1 0 -1.917891 -1.270070 0.610112 16 1 0 -1.303082 -1.343832 -1.134979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3726134 3.8928899 2.4654278 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 142.3064618903 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996481 0.004567 -0.001391 0.083683 Ang= 9.62 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) = 0.111962216625 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 0.000910010 0.001929089 -0.003070371 2 1 0.000559752 -0.000327829 0.000336674 3 1 0.000147492 -0.000095582 -0.000017394 4 6 0.002075157 -0.011258583 -0.011505994 5 1 -0.000131058 -0.000168181 -0.000359751 6 6 0.000561402 0.009150541 0.013802030 7 1 -0.000648718 -0.000036843 0.000580098 8 6 0.001838070 0.006021422 -0.002704984 9 1 -0.000284264 -0.000954373 0.000218787 10 1 -0.001099588 -0.001298499 -0.000091655 11 6 -0.001996016 0.002765210 0.006916369 12 1 -0.000393658 0.000725606 0.000606859 13 1 0.000383249 0.000174828 -0.000256769 14 6 -0.002215592 -0.006785044 0.000154164 15 1 -0.001856786 0.001695922 -0.004182702 16 1 0.002150547 -0.001537684 -0.000425360 ------------------------------------------------------------------- Cartesian Forces: Max 0.013802030 RMS 0.003945154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015057863 RMS 0.001828768 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06536 0.00552 0.00917 0.01337 0.01479 Eigenvalues --- 0.01602 0.01694 0.01849 0.02046 0.02293 Eigenvalues --- 0.02499 0.02561 0.02859 0.03190 0.03584 Eigenvalues --- 0.04280 0.04949 0.05055 0.05965 0.06741 Eigenvalues --- 0.07360 0.07672 0.08420 0.08709 0.10478 Eigenvalues --- 0.10892 0.11297 0.15123 0.25165 0.28530 Eigenvalues --- 0.32134 0.34121 0.36846 0.38042 0.40842 Eigenvalues --- 0.40921 0.41322 0.41559 0.42153 0.66172 Eigenvalues --- 0.67373 0.76178 Eigenvectors required to have negative eigenvalues: D5 A7 A3 D43 A22 1 0.25916 -0.24341 0.24124 0.23126 0.22378 A28 D4 D44 D39 R7 1 -0.22252 0.22162 0.21285 -0.20417 -0.18926 RFO step: Lambda0=6.815492916D-04 Lambda=-1.23692323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01673490 RMS(Int)= 0.00034490 Iteration 2 RMS(Cart)= 0.00028799 RMS(Int)= 0.00019611 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08357 -0.00028 0.00000 -0.00318 -0.00325 2.08033 R2 2.07806 -0.00007 0.00000 -0.00232 -0.00232 2.07575 R3 2.61728 0.00187 0.00000 -0.00683 -0.00692 2.61036 R4 4.56846 -0.00173 0.00000 0.01518 0.01527 4.58373 R5 4.46854 -0.00162 0.00000 0.01802 0.01792 4.48646 R6 2.08104 -0.00034 0.00000 0.00130 0.00130 2.08234 R7 2.65994 -0.01506 0.00000 -0.02552 -0.02553 2.63441 R8 2.08185 -0.00036 0.00000 0.00079 0.00079 2.08264 R9 2.61148 0.00312 0.00000 0.00122 0.00130 2.61277 R10 2.08068 -0.00009 0.00000 0.00016 0.00020 2.08088 R11 2.07533 0.00050 0.00000 0.00120 0.00120 2.07653 R12 4.53486 -0.00105 0.00000 0.00166 0.00161 4.53647 R13 4.47085 -0.00179 0.00000 0.00510 0.00492 4.47577 R14 4.29619 0.00027 0.00000 0.06830 0.06853 4.36472 R15 2.07973 0.00005 0.00000 -0.00089 -0.00088 2.07885 R16 2.08144 -0.00010 0.00000 -0.00293 -0.00293 2.07851 R17 2.61466 0.00536 0.00000 -0.00113 -0.00112 2.61355 R18 2.06744 0.00431 0.00000 0.01258 0.01262 2.08007 R19 2.07093 0.00218 0.00000 0.01104 0.01109 2.08202 A1 1.99718 0.00022 0.00000 0.00927 0.00867 2.00585 A2 2.11218 -0.00062 0.00000 0.00365 0.00310 2.11527 A3 2.04807 0.00124 0.00000 -0.03411 -0.03414 2.01392 A4 2.08920 0.00011 0.00000 0.00880 0.00854 2.09774 A5 1.51364 -0.00082 0.00000 -0.01531 -0.01520 1.49844 A6 1.53482 0.00025 0.00000 0.00087 0.00090 1.53571 A7 1.07518 -0.00119 0.00000 0.03527 0.03518 1.11036 A8 2.09099 -0.00027 0.00000 -0.00211 -0.00203 2.08897 A9 2.10940 0.00113 0.00000 0.00498 0.00476 2.11416 A10 2.06770 -0.00073 0.00000 -0.00046 -0.00043 2.06727 A11 2.06602 -0.00084 0.00000 0.00039 0.00038 2.06641 A12 2.11249 0.00115 0.00000 0.00541 0.00537 2.11786 A13 2.08927 -0.00014 0.00000 -0.00373 -0.00377 2.08549 A14 2.11533 -0.00056 0.00000 -0.00742 -0.00745 2.10788 A15 2.09370 0.00032 0.00000 -0.00170 -0.00219 2.09151 A16 1.61111 -0.00008 0.00000 0.00306 0.00298 1.61409 A17 2.00965 -0.00027 0.00000 -0.00720 -0.00768 2.00196 A18 2.00217 0.00155 0.00000 0.00879 0.00878 2.01095 A19 1.42681 -0.00003 0.00000 0.03259 0.03268 1.45949 A20 1.10753 -0.00114 0.00000 -0.00392 -0.00393 1.10359 A21 1.43022 -0.00012 0.00000 -0.00775 -0.00794 1.42228 A22 2.11758 0.00107 0.00000 -0.03954 -0.03927 2.07831 A23 1.30923 0.00067 0.00000 -0.01236 -0.01238 1.29685 A24 1.68783 -0.00144 0.00000 -0.00497 -0.00500 1.68283 A25 2.01258 -0.00030 0.00000 0.00149 0.00073 2.01331 A26 2.07748 -0.00004 0.00000 0.01747 0.01682 2.09431 A27 2.09125 0.00032 0.00000 0.00842 0.00791 2.09916 A28 1.03246 -0.00114 0.00000 0.03656 0.03632 1.06878 A29 1.76023 -0.00086 0.00000 -0.00111 -0.00121 1.75902 A30 2.04813 0.00096 0.00000 0.00144 0.00146 2.04959 A31 2.09019 0.00020 0.00000 -0.00600 -0.00621 2.08398 A32 2.09427 -0.00050 0.00000 0.00182 0.00182 2.09609 A33 2.01518 0.00014 0.00000 -0.00926 -0.00953 2.00565 A34 1.08017 -0.00144 0.00000 -0.00238 -0.00244 1.07773 D1 1.80571 -0.00012 0.00000 -0.02637 -0.02646 1.77925 D2 -1.76777 -0.00077 0.00000 0.02823 0.02829 -1.73948 D3 0.06989 0.00009 0.00000 0.00588 0.00585 0.07574 D4 -2.69082 0.00065 0.00000 -0.03850 -0.03848 -2.72931 D5 0.63941 -0.00005 0.00000 -0.05339 -0.05332 0.58609 D6 -0.00345 -0.00001 0.00000 0.01894 0.01904 0.01559 D7 -2.95640 -0.00072 0.00000 0.00405 0.00419 -2.95220 D8 1.48090 -0.00082 0.00000 0.00101 0.00118 1.48208 D9 -1.47205 -0.00153 0.00000 -0.01388 -0.01366 -1.48571 D10 -0.15434 -0.00015 0.00000 -0.01334 -0.01333 -0.16767 D11 -2.17716 -0.00019 0.00000 -0.00915 -0.00950 -2.18666 D12 2.01315 -0.00034 0.00000 -0.01905 -0.01920 1.99394 D13 -0.16019 -0.00015 0.00000 -0.01315 -0.01314 -0.17333 D14 -2.09412 -0.00010 0.00000 -0.01029 -0.01044 -2.10456 D15 2.10978 -0.00078 0.00000 -0.02039 -0.02017 2.08961 D16 2.92632 0.00107 0.00000 0.04292 0.04298 2.96930 D17 -0.02697 0.00009 0.00000 0.03078 0.03095 0.00398 D18 -0.02910 0.00033 0.00000 0.02841 0.02850 -0.00060 D19 -2.98238 -0.00065 0.00000 0.01627 0.01647 -2.96591 D20 -0.62419 -0.00011 0.00000 -0.01292 -0.01292 -0.63711 D21 2.91383 0.00142 0.00000 0.03665 0.03652 2.95035 D22 1.48602 0.00152 0.00000 -0.00282 -0.00297 1.48306 D23 2.70818 -0.00103 0.00000 -0.02567 -0.02554 2.68264 D24 -0.03698 0.00050 0.00000 0.02390 0.02390 -0.01308 D25 -1.46479 0.00060 0.00000 -0.01558 -0.01558 -1.48037 D26 1.76012 0.00044 0.00000 0.01130 0.01118 1.77129 D27 2.12671 0.00117 0.00000 0.01584 0.01557 2.14228 D28 -1.76000 -0.00089 0.00000 -0.03484 -0.03470 -1.79470 D29 -1.39341 -0.00016 0.00000 -0.03030 -0.03030 -1.42371 D30 -0.14764 -0.00030 0.00000 0.00526 0.00534 -0.14230 D31 0.21895 0.00043 0.00000 0.00979 0.00973 0.22868 D32 -1.87303 0.00036 0.00000 -0.01026 -0.01030 -1.88333 D33 0.32794 0.00025 0.00000 -0.01369 -0.01379 0.31416 D34 2.31671 0.00002 0.00000 -0.00690 -0.00689 2.30982 D35 -1.97229 0.00089 0.00000 -0.01774 -0.01772 -1.99001 D36 0.33571 0.00017 0.00000 -0.01523 -0.01527 0.32044 D37 0.07461 0.00009 0.00000 0.00551 0.00547 0.08008 D38 1.59838 0.00123 0.00000 -0.02668 -0.02663 1.57175 D39 -2.01307 0.00128 0.00000 0.03430 0.03453 -1.97854 D40 -0.06468 0.00023 0.00000 0.01903 0.01895 -0.04572 D41 1.24442 0.00045 0.00000 0.05304 0.05289 1.29732 D42 -2.34408 0.00007 0.00000 0.01672 0.01671 -2.32737 D43 2.23228 0.00039 0.00000 -0.02585 -0.02612 2.20616 D44 -2.74181 0.00061 0.00000 0.00817 0.00782 -2.73398 D45 -0.04712 0.00024 0.00000 -0.02815 -0.02836 -0.07549 D46 -1.40060 0.00027 0.00000 0.03620 0.03630 -1.36430 D47 -0.09149 0.00049 0.00000 0.07021 0.07024 -0.02126 D48 2.60319 0.00012 0.00000 0.03390 0.03405 2.63724 D49 -0.15391 -0.00014 0.00000 0.00692 0.00694 -0.14697 D50 1.99126 -0.00095 0.00000 0.00850 0.00840 1.99966 D51 -1.57887 -0.00129 0.00000 -0.02568 -0.02559 -1.60446 Item Value Threshold Converged? Maximum Force 0.015058 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.054227 0.001800 NO RMS Displacement 0.016754 0.001200 NO Predicted change in Energy=-2.969816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678100 0.625489 1.263924 2 1 0 -1.577825 0.699247 0.633882 3 1 0 -0.599663 1.388564 2.050136 4 6 0 0.023644 -0.559290 1.373277 5 1 0 0.651350 -0.741952 2.260332 6 6 0 0.120427 -1.441526 0.298233 7 1 0 0.821783 -2.288035 0.376412 8 6 0 -0.477031 -1.162655 -0.917051 9 1 0 -1.451534 -0.651881 -0.961716 10 1 0 -0.239877 -1.777169 -1.796601 11 6 0 0.439212 1.526188 -0.306459 12 1 0 1.326348 1.627888 0.336051 13 1 0 -0.253908 2.380079 -0.291011 14 6 0 0.466259 0.669698 -1.392030 15 1 0 -0.225948 0.838606 -2.231024 16 1 0 1.396842 0.142720 -1.656952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100862 0.000000 3 H 1.098438 1.854113 0.000000 4 C 1.381342 2.166869 2.154248 0.000000 5 H 2.151781 3.113135 2.479579 1.101928 0.000000 6 C 2.417180 2.753112 3.405452 1.394069 2.149678 7 H 3.394990 3.840347 4.282435 2.149262 2.443067 8 C 2.827462 2.661545 3.915094 2.420812 3.397940 9 H 2.680177 2.094620 3.736356 2.763498 3.848614 10 H 3.915561 3.718869 4.994867 3.405995 4.280731 11 C 2.127380 2.374134 2.579097 2.709876 3.431890 12 H 2.425606 3.063543 2.589378 2.748931 3.126438 13 H 2.382508 2.330961 2.565857 3.389215 4.132302 14 C 2.892335 2.878102 3.674434 3.058307 3.920046 15 H 3.530513 3.170912 4.332488 3.873938 4.841497 16 H 3.615241 3.795561 4.390975 3.400115 4.084546 6 7 8 9 10 6 C 0.000000 7 H 1.102085 0.000000 8 C 1.382621 2.150917 0.000000 9 H 2.163810 3.104120 1.101155 0.000000 10 H 2.151930 2.471860 1.098852 1.852408 0.000000 11 C 3.045423 3.893709 2.905547 2.957748 3.686984 12 H 3.298027 3.948503 3.550996 3.820756 4.312270 13 H 3.884842 4.836719 3.604535 3.328203 4.421504 14 C 2.726510 3.464386 2.114928 2.368474 2.578655 15 H 3.422882 4.203849 2.407200 2.309709 2.651640 16 H 2.821670 3.220843 2.400595 3.037760 2.526722 11 12 13 14 15 11 C 0.000000 12 H 1.100078 0.000000 13 H 1.099902 1.859087 0.000000 14 C 1.383030 2.155028 2.157842 0.000000 15 H 2.149223 3.102010 2.478017 1.100724 0.000000 16 H 2.157515 2.486515 3.097829 1.101760 1.856681 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 0.393448 1.404024 0.525914 2 1 0 0.082087 1.018993 1.509124 3 1 0 0.286247 2.489806 0.398825 4 6 0 1.262643 0.692924 -0.278413 5 1 0 1.859382 1.222135 -1.038731 6 6 0 1.254364 -0.701046 -0.292780 7 1 0 1.844780 -1.220750 -1.064730 8 6 0 0.374644 -1.423175 0.492244 9 1 0 0.104437 -1.075493 1.501525 10 1 0 0.261387 -2.504571 0.333398 11 6 0 -1.447207 0.704634 -0.279436 12 1 0 -1.260701 1.211685 -1.237708 13 1 0 -1.986194 1.300552 0.471668 14 6 0 -1.471105 -0.676972 -0.221415 15 1 0 -2.017460 -1.174218 0.594572 16 1 0 -1.374688 -1.270472 -1.144635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3859225 3.8434546 2.4485757 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 142.1518386687 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 0.000597 -0.001551 0.028495 Ang= 3.27 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) = 0.111843894075 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 0.000818605 0.001805063 -0.001079377 2 1 -0.000085173 0.000094867 0.000391960 3 1 -0.000158847 -0.000115805 0.000279959 4 6 -0.000323718 0.001060684 0.002428443 5 1 -0.000026854 0.000073949 0.000111986 6 6 0.001607680 -0.002174813 -0.002237820 7 1 0.000281372 0.000108545 -0.000065168 8 6 -0.001230526 0.000430868 -0.000028234 9 1 0.000320852 0.000629789 -0.000500151 10 1 0.000251308 0.000416415 -0.000302115 11 6 -0.000775214 -0.001432272 0.002047509 12 1 -0.000427458 0.000185338 -0.000280612 13 1 -0.000082739 -0.000032827 -0.000158902 14 6 0.001443101 -0.000019807 -0.001868584 15 1 -0.000213833 -0.000742101 0.000009562 16 1 -0.001398556 -0.000287892 0.001251544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428443 RMS 0.000964709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058318 RMS 0.000443421 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06464 0.00388 0.00917 0.01376 0.01517 Eigenvalues --- 0.01610 0.01693 0.01858 0.02064 0.02293 Eigenvalues --- 0.02535 0.02651 0.02934 0.03206 0.03588 Eigenvalues --- 0.04296 0.04966 0.05109 0.05931 0.06856 Eigenvalues --- 0.07359 0.07703 0.08434 0.08780 0.10522 Eigenvalues --- 0.10946 0.11326 0.15156 0.25213 0.28823 Eigenvalues --- 0.32222 0.34641 0.36891 0.38071 0.40854 Eigenvalues --- 0.40928 0.41329 0.41594 0.42189 0.66214 Eigenvalues --- 0.67412 0.76236 Eigenvectors required to have negative eigenvalues: D5 A7 A3 D43 A22 1 -0.25757 0.24073 -0.23854 -0.22918 -0.22183 D4 A28 D44 D39 R7 1 -0.22180 0.22060 -0.21539 0.20286 0.19845 RFO step: Lambda0=4.482100923D-06 Lambda=-1.69850468D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00672614 RMS(Int)= 0.00005534 Iteration 2 RMS(Cart)= 0.00004717 RMS(Int)= 0.00002792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08033 0.00001 0.00000 0.00046 0.00046 2.08079 R2 2.07575 0.00011 0.00000 0.00053 0.00053 2.07627 R3 2.61036 0.00071 0.00000 0.00060 0.00061 2.61096 R4 4.58373 -0.00094 0.00000 -0.01714 -0.01711 4.56662 R5 4.48646 -0.00029 0.00000 -0.01190 -0.01191 4.47455 R6 2.08234 0.00006 0.00000 -0.00037 -0.00037 2.08198 R7 2.63441 0.00306 0.00000 0.00921 0.00921 2.64362 R8 2.08264 0.00009 0.00000 -0.00049 -0.00049 2.08214 R9 2.61277 0.00072 0.00000 -0.00007 -0.00008 2.61269 R10 2.08088 -0.00018 0.00000 0.00132 0.00130 2.08218 R11 2.07653 0.00006 0.00000 0.00044 0.00044 2.07697 R12 4.53647 -0.00083 0.00000 -0.01024 -0.01027 4.52620 R13 4.47577 -0.00007 0.00000 -0.00287 -0.00290 4.47287 R14 4.36472 -0.00049 0.00000 -0.01375 -0.01372 4.35100 R15 2.07885 -0.00012 0.00000 -0.00078 -0.00078 2.07807 R16 2.07851 0.00002 0.00000 0.00039 0.00039 2.07890 R17 2.61355 0.00093 0.00000 -0.00037 -0.00037 2.61318 R18 2.08007 0.00007 0.00000 -0.00368 -0.00366 2.07641 R19 2.08202 -0.00108 0.00000 -0.00499 -0.00498 2.07705 A1 2.00585 -0.00010 0.00000 -0.00196 -0.00197 2.00388 A2 2.11527 0.00011 0.00000 0.00112 0.00110 2.11637 A3 2.01392 0.00035 0.00000 0.00181 0.00180 2.01572 A4 2.09774 -0.00005 0.00000 -0.00148 -0.00148 2.09626 A5 1.49844 0.00022 0.00000 0.00290 0.00291 1.50134 A6 1.53571 -0.00046 0.00000 0.00103 0.00105 1.53676 A7 1.11036 -0.00032 0.00000 -0.00197 -0.00196 1.10839 A8 2.08897 -0.00007 0.00000 0.00021 0.00022 2.08919 A9 2.11416 -0.00016 0.00000 -0.00034 -0.00036 2.11380 A10 2.06727 0.00019 0.00000 -0.00025 -0.00025 2.06702 A11 2.06641 0.00016 0.00000 -0.00012 -0.00010 2.06630 A12 2.11786 -0.00039 0.00000 -0.00207 -0.00211 2.11575 A13 2.08549 0.00022 0.00000 0.00252 0.00253 2.08803 A14 2.10788 0.00075 0.00000 0.01315 0.01308 2.12096 A15 2.09151 -0.00030 0.00000 -0.00053 -0.00059 2.09091 A16 1.61409 -0.00072 0.00000 -0.01561 -0.01556 1.59854 A17 2.00196 -0.00025 0.00000 -0.00486 -0.00492 1.99704 A18 2.01095 0.00015 0.00000 -0.00412 -0.00408 2.00686 A19 1.45949 -0.00004 0.00000 0.00095 0.00094 1.46044 A20 1.10359 -0.00028 0.00000 0.00443 0.00438 1.10797 A21 1.42228 -0.00036 0.00000 0.00146 0.00141 1.42369 A22 2.07831 0.00001 0.00000 -0.00094 -0.00093 2.07737 A23 1.29685 -0.00016 0.00000 -0.00008 -0.00007 1.29677 A24 1.68283 0.00061 0.00000 0.00660 0.00660 1.68943 A25 2.01331 0.00015 0.00000 0.00196 0.00196 2.01527 A26 2.09431 -0.00022 0.00000 -0.00339 -0.00339 2.09091 A27 2.09916 -0.00015 0.00000 -0.00098 -0.00098 2.09817 A28 1.06878 -0.00005 0.00000 0.00030 0.00029 1.06907 A29 1.75902 -0.00007 0.00000 -0.00333 -0.00336 1.75565 A30 2.04959 0.00011 0.00000 -0.00594 -0.00592 2.04367 A31 2.08398 0.00033 0.00000 0.00550 0.00547 2.08945 A32 2.09609 -0.00002 0.00000 0.00072 0.00067 2.09676 A33 2.00565 -0.00021 0.00000 0.00141 0.00134 2.00699 A34 1.07773 0.00004 0.00000 0.00755 0.00752 1.08524 D1 1.77925 0.00045 0.00000 0.00620 0.00621 1.78546 D2 -1.73948 0.00031 0.00000 -0.00069 -0.00070 -1.74018 D3 0.07574 0.00004 0.00000 0.00274 0.00275 0.07849 D4 -2.72931 0.00008 0.00000 0.00017 0.00018 -2.72912 D5 0.58609 0.00029 0.00000 0.00278 0.00280 0.58889 D6 0.01559 -0.00006 0.00000 -0.00714 -0.00714 0.00845 D7 -2.95220 0.00015 0.00000 -0.00453 -0.00452 -2.95673 D8 1.48208 -0.00007 0.00000 -0.00303 -0.00301 1.47907 D9 -1.48571 0.00014 0.00000 -0.00042 -0.00039 -1.48611 D10 -0.16767 -0.00006 0.00000 -0.00552 -0.00553 -0.17320 D11 -2.18666 -0.00011 0.00000 -0.00503 -0.00503 -2.19169 D12 1.99394 -0.00008 0.00000 -0.00319 -0.00320 1.99074 D13 -0.17333 -0.00003 0.00000 -0.00548 -0.00548 -0.17882 D14 -2.10456 -0.00012 0.00000 -0.00778 -0.00778 -2.11234 D15 2.08961 0.00018 0.00000 -0.00506 -0.00506 2.08455 D16 2.96930 -0.00030 0.00000 -0.00536 -0.00536 2.96394 D17 0.00398 -0.00027 0.00000 -0.00774 -0.00772 -0.00373 D18 -0.00060 -0.00007 0.00000 -0.00282 -0.00282 -0.00342 D19 -2.96591 -0.00004 0.00000 -0.00520 -0.00518 -2.97109 D20 -0.63711 0.00019 0.00000 0.01634 0.01638 -0.62073 D21 2.95035 -0.00028 0.00000 -0.00243 -0.00247 2.94788 D22 1.48306 0.00018 0.00000 0.00540 0.00533 1.48839 D23 2.68264 0.00023 0.00000 0.01420 0.01427 2.69691 D24 -0.01308 -0.00024 0.00000 -0.00457 -0.00459 -0.01766 D25 -1.48037 0.00021 0.00000 0.00326 0.00322 -1.47715 D26 1.77129 -0.00025 0.00000 -0.01186 -0.01192 1.75938 D27 2.14228 -0.00006 0.00000 -0.00953 -0.00959 2.13269 D28 -1.79470 0.00017 0.00000 0.00676 0.00674 -1.78796 D29 -1.42371 0.00035 0.00000 0.00909 0.00906 -1.41465 D30 -0.14230 0.00008 0.00000 0.00337 0.00336 -0.13894 D31 0.22868 0.00026 0.00000 0.00570 0.00568 0.23437 D32 -1.88333 -0.00056 0.00000 -0.01191 -0.01195 -1.89528 D33 0.31416 -0.00006 0.00000 -0.00766 -0.00764 0.30652 D34 2.30982 -0.00034 0.00000 -0.01298 -0.01301 2.29681 D35 -1.99001 -0.00006 0.00000 -0.00184 -0.00181 -1.99182 D36 0.32044 -0.00007 0.00000 -0.00813 -0.00811 0.31233 D37 0.08008 0.00002 0.00000 0.00274 0.00275 0.08282 D38 1.57175 -0.00009 0.00000 0.00326 0.00327 1.57502 D39 -1.97854 -0.00068 0.00000 -0.00302 -0.00299 -1.98153 D40 -0.04572 0.00020 0.00000 0.00768 0.00769 -0.03804 D41 1.29732 -0.00006 0.00000 0.00034 0.00030 1.29762 D42 -2.32737 0.00013 0.00000 0.01842 0.01843 -2.30894 D43 2.20616 0.00058 0.00000 0.00989 0.00988 2.21604 D44 -2.73398 0.00032 0.00000 0.00255 0.00250 -2.73149 D45 -0.07549 0.00051 0.00000 0.02063 0.02062 -0.05486 D46 -1.36430 0.00003 0.00000 0.00394 0.00396 -1.36033 D47 -0.02126 -0.00023 0.00000 -0.00340 -0.00342 -0.02467 D48 2.63724 -0.00004 0.00000 0.01469 0.01471 2.65195 D49 -0.14697 0.00004 0.00000 0.00347 0.00346 -0.14351 D50 1.99966 0.00003 0.00000 -0.00700 -0.00702 1.99263 D51 -1.60446 0.00035 0.00000 0.01140 0.01139 -1.59307 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.033909 0.001800 NO RMS Displacement 0.006724 0.001200 NO Predicted change in Energy=-8.294124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675054 0.628178 1.264047 2 1 0 -1.577141 0.702396 0.637022 3 1 0 -0.598352 1.388557 2.053425 4 6 0 0.027144 -0.556782 1.372582 5 1 0 0.657547 -0.738657 2.257642 6 6 0 0.123205 -1.441554 0.293232 7 1 0 0.828303 -2.284892 0.368277 8 6 0 -0.484080 -1.163827 -0.917385 9 1 0 -1.454687 -0.644910 -0.969351 10 1 0 -0.247488 -1.774578 -1.799994 11 6 0 0.433959 1.524928 -0.304012 12 1 0 1.320016 1.629811 0.338771 13 1 0 -0.260912 2.377745 -0.294549 14 6 0 0.469449 0.668146 -1.388862 15 1 0 -0.216064 0.828762 -2.232433 16 1 0 1.396135 0.132647 -1.639008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101104 0.000000 3 H 1.098716 1.853386 0.000000 4 C 1.381662 2.168019 2.153865 0.000000 5 H 2.152044 3.113980 2.478714 1.101734 0.000000 6 C 2.421465 2.757878 3.410052 1.398945 2.153716 7 H 3.398303 3.844773 4.285942 2.153335 2.447388 8 C 2.829559 2.663410 3.918346 2.423593 3.400718 9 H 2.686382 2.100158 3.742388 2.772768 3.857954 10 H 3.917193 3.720541 4.997736 3.409353 4.284465 11 C 2.119641 2.367832 2.577164 2.703698 3.425767 12 H 2.416549 3.056562 2.584256 2.742530 3.119387 13 H 2.379437 2.325313 2.570086 3.387293 4.131490 14 C 2.889535 2.879915 3.675396 3.053138 3.912987 15 H 3.532178 3.178407 4.339135 3.869756 4.835367 16 H 3.600431 3.787519 4.380565 3.379219 4.060612 6 7 8 9 10 6 C 0.000000 7 H 1.101823 0.000000 8 C 1.382578 2.152223 0.000000 9 H 2.172211 3.113011 1.101841 0.000000 10 H 2.151724 2.473691 1.099086 1.850256 0.000000 11 C 3.041922 3.888729 2.906619 2.952602 3.686336 12 H 3.296622 3.945574 3.554871 3.818968 4.315235 13 H 3.883308 4.833831 3.602842 3.319172 4.416824 14 C 2.720323 3.454959 2.118404 2.366939 2.578745 15 H 3.412978 4.189180 2.402414 2.302449 2.639198 16 H 2.798573 3.193136 2.395161 3.029888 2.522879 11 12 13 14 15 11 C 0.000000 12 H 1.099667 0.000000 13 H 1.100105 1.860062 0.000000 14 C 1.382837 2.152436 2.157239 0.000000 15 H 2.150810 3.100373 2.481281 1.098789 0.000000 16 H 2.155562 2.481714 3.097393 1.099127 1.853622 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 0.369210 1.410638 0.525464 2 1 0 0.064028 1.022509 1.509665 3 1 0 0.250221 2.495733 0.400618 4 6 0 1.249748 0.712896 -0.278774 5 1 0 1.837386 1.250740 -1.039842 6 6 0 1.261840 -0.685916 -0.293782 7 1 0 1.856196 -1.196408 -1.068477 8 6 0 0.397098 -1.418650 0.497953 9 1 0 0.108815 -1.077166 1.505095 10 1 0 0.295600 -2.501416 0.338874 11 6 0 -1.453800 0.684584 -0.276009 12 1 0 -1.275623 1.197856 -1.232079 13 1 0 -2.005354 1.266174 0.477499 14 6 0 -1.457668 -0.697421 -0.228205 15 1 0 -1.995100 -1.212981 0.579695 16 1 0 -1.334732 -1.281826 -1.150938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747501 3.8564584 2.4527311 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 142.1770392298 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000310 0.000560 -0.007449 Ang= -0.86 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) = 0.111753029942 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 0.000406276 0.000274179 -0.000499950 2 1 -0.000023054 -0.000108477 0.000409163 3 1 0.000003524 -0.000071919 0.000090808 4 6 -0.000236327 -0.001378870 -0.001355801 5 1 -0.000013480 -0.000026986 -0.000054568 6 6 -0.000556057 0.001479371 0.000748071 7 1 0.000118932 0.000199723 -0.000055542 8 6 -0.000491017 0.000046537 0.000296518 9 1 0.000849128 0.000022475 0.000614412 10 1 0.000169176 0.000121208 -0.000112831 11 6 -0.000341755 -0.000749342 0.000793227 12 1 -0.000151004 0.000464268 0.000037823 13 1 0.000063594 -0.000008785 -0.000123870 14 6 0.000774110 0.000511747 -0.000502016 15 1 -0.000888853 -0.000099945 -0.000858818 16 1 0.000316806 -0.000675186 0.000573374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479371 RMS 0.000543634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836121 RMS 0.000273618 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06076 -0.00299 0.00718 0.00927 0.01437 Eigenvalues --- 0.01613 0.01735 0.01860 0.02047 0.02294 Eigenvalues --- 0.02486 0.02561 0.02869 0.03229 0.03546 Eigenvalues --- 0.04248 0.05081 0.05174 0.05930 0.06831 Eigenvalues --- 0.07247 0.07940 0.08458 0.08763 0.10525 Eigenvalues --- 0.10977 0.11390 0.15188 0.25428 0.28865 Eigenvalues --- 0.32143 0.35489 0.36892 0.38078 0.40873 Eigenvalues --- 0.40931 0.41327 0.41638 0.42259 0.66237 Eigenvalues --- 0.67427 0.76378 Eigenvectors required to have negative eigenvalues: D5 D43 A7 A3 D44 1 -0.26259 -0.25206 0.24342 -0.24008 -0.23365 D4 A28 A22 D39 R7 1 -0.22377 0.22212 -0.22188 0.20423 0.19449 RFO step: Lambda0=9.015423758D-06 Lambda=-3.23830394D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07084599 RMS(Int)= 0.00580661 Iteration 2 RMS(Cart)= 0.00578878 RMS(Int)= 0.00219862 Iteration 3 RMS(Cart)= 0.00001941 RMS(Int)= 0.00219846 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00219846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08079 -0.00021 0.00000 -0.00639 -0.00751 2.07328 R2 2.07627 0.00002 0.00000 0.00083 0.00083 2.07710 R3 2.61096 -0.00014 0.00000 0.00023 -0.00087 2.61010 R4 4.56662 -0.00018 0.00000 -0.08063 -0.07916 4.48745 R5 4.47455 0.00000 0.00000 -0.04085 -0.04101 4.43354 R6 2.08198 -0.00005 0.00000 0.00134 0.00134 2.08331 R7 2.64362 -0.00184 0.00000 -0.03683 -0.03737 2.60625 R8 2.08214 -0.00008 0.00000 0.00013 0.00013 2.08227 R9 2.61269 -0.00072 0.00000 -0.01514 -0.01459 2.59811 R10 2.08218 -0.00067 0.00000 -0.01980 -0.01998 2.06220 R11 2.07697 0.00006 0.00000 -0.00073 -0.00073 2.07624 R12 4.52620 0.00000 0.00000 -0.02329 -0.02396 4.50224 R13 4.47287 -0.00025 0.00000 0.01612 0.01135 4.48421 R14 4.35100 -0.00001 0.00000 0.04608 0.04934 4.40034 R15 2.07807 -0.00007 0.00000 0.00217 0.00210 2.08016 R16 2.07890 -0.00005 0.00000 0.00060 0.00060 2.07950 R17 2.61318 0.00029 0.00000 -0.00636 -0.00573 2.60745 R18 2.07641 0.00105 0.00000 0.01892 0.02116 2.09757 R19 2.07705 0.00026 0.00000 -0.00268 -0.00095 2.07610 A1 2.00388 0.00007 0.00000 0.00236 0.00164 2.00552 A2 2.11637 -0.00026 0.00000 -0.00652 -0.00734 2.10903 A3 2.01572 0.00021 0.00000 -0.02123 -0.02321 1.99251 A4 2.09626 0.00012 0.00000 -0.00825 -0.00714 2.08913 A5 1.50134 -0.00007 0.00000 -0.03139 -0.03029 1.47106 A6 1.53676 0.00006 0.00000 0.07824 0.07888 1.61564 A7 1.10839 -0.00016 0.00000 0.01888 0.01661 1.12500 A8 2.08919 0.00001 0.00000 -0.00629 -0.00478 2.08441 A9 2.11380 0.00005 0.00000 0.01002 0.00698 2.12077 A10 2.06702 -0.00006 0.00000 -0.00521 -0.00397 2.06305 A11 2.06630 -0.00020 0.00000 0.00635 0.00656 2.07286 A12 2.11575 0.00040 0.00000 -0.01303 -0.01439 2.10136 A13 2.08803 -0.00019 0.00000 0.00398 0.00463 2.09266 A14 2.12096 -0.00017 0.00000 -0.02372 -0.02396 2.09700 A15 2.09091 0.00001 0.00000 0.02537 0.02373 2.11465 A16 1.59854 -0.00010 0.00000 -0.09660 -0.09820 1.50034 A17 1.99704 0.00016 0.00000 0.03224 0.03094 2.02798 A18 2.00686 0.00029 0.00000 0.00429 -0.00302 2.00384 A19 1.46044 -0.00018 0.00000 0.02644 0.03006 1.49050 A20 1.10797 -0.00006 0.00000 0.03343 0.02996 1.13793 A21 1.42369 0.00008 0.00000 -0.02839 -0.03599 1.38770 A22 2.07737 0.00003 0.00000 -0.05333 -0.05381 2.02356 A23 1.29677 0.00005 0.00000 -0.02008 -0.01980 1.27698 A24 1.68943 0.00004 0.00000 0.05886 0.05739 1.74681 A25 2.01527 0.00000 0.00000 -0.00585 -0.00632 2.00894 A26 2.09091 -0.00003 0.00000 0.01794 0.01893 2.10984 A27 2.09817 -0.00002 0.00000 -0.01200 -0.01186 2.08631 A28 1.06907 -0.00009 0.00000 0.03603 0.03285 1.10192 A29 1.75565 -0.00032 0.00000 -0.09390 -0.09694 1.65872 A30 2.04367 0.00001 0.00000 -0.02958 -0.03489 2.00878 A31 2.08945 0.00005 0.00000 0.02740 0.02346 2.11291 A32 2.09676 0.00003 0.00000 -0.00066 -0.00360 2.09315 A33 2.00699 0.00008 0.00000 0.03545 0.03207 2.03906 A34 1.08524 -0.00018 0.00000 0.05013 0.04467 1.12991 D1 1.78546 0.00011 0.00000 0.01317 0.01430 1.79976 D2 -1.74018 -0.00002 0.00000 -0.02271 -0.02084 -1.76102 D3 0.07849 0.00005 0.00000 0.06176 0.06237 0.14086 D4 -2.72912 0.00011 0.00000 -0.00560 -0.00578 -2.73490 D5 0.58889 0.00011 0.00000 0.00477 0.00610 0.59499 D6 0.00845 -0.00005 0.00000 -0.04105 -0.04070 -0.03226 D7 -2.95673 -0.00005 0.00000 -0.03068 -0.02882 -2.98555 D8 1.47907 -0.00011 0.00000 -0.03082 -0.02980 1.44927 D9 -1.48611 -0.00010 0.00000 -0.02045 -0.01792 -1.50402 D10 -0.17320 -0.00012 0.00000 -0.13379 -0.13426 -0.30746 D11 -2.19169 -0.00019 0.00000 -0.11765 -0.11892 -2.31062 D12 1.99074 -0.00032 0.00000 -0.10400 -0.10556 1.88519 D13 -0.17882 -0.00011 0.00000 -0.13503 -0.13353 -0.31234 D14 -2.11234 -0.00012 0.00000 -0.12334 -0.12382 -2.23615 D15 2.08455 -0.00009 0.00000 -0.09628 -0.09684 1.98771 D16 2.96394 0.00000 0.00000 -0.02796 -0.02970 2.93424 D17 -0.00373 -0.00005 0.00000 -0.01068 -0.01044 -0.01418 D18 -0.00342 0.00000 0.00000 -0.01759 -0.01786 -0.02128 D19 -2.97109 -0.00005 0.00000 -0.00031 0.00139 -2.96970 D20 -0.62073 0.00012 0.00000 0.09033 0.08888 -0.53185 D21 2.94788 0.00007 0.00000 -0.01022 -0.01347 2.93441 D22 1.48839 0.00033 0.00000 0.01558 0.01229 1.50069 D23 2.69691 0.00007 0.00000 0.10762 0.10820 2.80511 D24 -0.01766 0.00002 0.00000 0.00707 0.00584 -0.01182 D25 -1.47715 0.00028 0.00000 0.03287 0.03161 -1.44554 D26 1.75938 0.00004 0.00000 -0.04606 -0.04591 1.71347 D27 2.13269 0.00027 0.00000 0.01303 0.00815 2.14084 D28 -1.78796 0.00005 0.00000 0.04882 0.05073 -1.73723 D29 -1.41465 0.00029 0.00000 0.10791 0.10479 -1.30986 D30 -0.13894 0.00006 0.00000 0.09909 0.10181 -0.03713 D31 0.23437 0.00030 0.00000 0.15818 0.15587 0.39024 D32 -1.89528 -0.00003 0.00000 -0.14207 -0.14424 -2.03952 D33 0.30652 -0.00018 0.00000 -0.22581 -0.22596 0.08056 D34 2.29681 -0.00005 0.00000 -0.17758 -0.17792 2.11888 D35 -1.99182 0.00000 0.00000 -0.13315 -0.13466 -2.12648 D36 0.31233 -0.00022 0.00000 -0.23558 -0.23156 0.08077 D37 0.08282 0.00004 0.00000 0.06237 0.06127 0.14409 D38 1.57502 0.00011 0.00000 0.01163 0.01178 1.58680 D39 -1.98153 -0.00003 0.00000 0.00867 0.01046 -1.97107 D40 -0.03804 0.00003 0.00000 0.07608 0.07517 0.03713 D41 1.29762 -0.00012 0.00000 0.04270 0.03959 1.33721 D42 -2.30894 0.00029 0.00000 0.20314 0.20244 -2.10650 D43 2.21604 0.00009 0.00000 0.06660 0.06588 2.28192 D44 -2.73149 -0.00006 0.00000 0.03321 0.03031 -2.70118 D45 -0.05486 0.00035 0.00000 0.19365 0.19315 0.13829 D46 -1.36033 -0.00004 0.00000 0.06544 0.06627 -1.29406 D47 -0.02467 -0.00019 0.00000 0.03205 0.03069 0.00602 D48 2.65195 0.00021 0.00000 0.19249 0.19354 2.84549 D49 -0.14351 0.00014 0.00000 0.10747 0.10640 -0.03710 D50 1.99263 -0.00030 0.00000 -0.06508 -0.06753 1.92510 D51 -1.59307 0.00008 0.00000 0.08668 0.08692 -1.50616 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.320478 0.001800 NO RMS Displacement 0.072439 0.001200 NO Predicted change in Energy=-1.553538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642759 0.615320 1.265015 2 1 0 -1.556162 0.698984 0.663026 3 1 0 -0.554838 1.350406 2.077455 4 6 0 0.044654 -0.579914 1.346279 5 1 0 0.699228 -0.770485 2.212646 6 6 0 0.109583 -1.448288 0.276787 7 1 0 0.824219 -2.286066 0.316594 8 6 0 -0.529603 -1.148143 -0.902870 9 1 0 -1.444300 -0.553056 -0.894626 10 1 0 -0.333641 -1.723629 -1.818053 11 6 0 0.391606 1.549540 -0.330488 12 1 0 1.230663 1.753727 0.352152 13 1 0 -0.368001 2.343711 -0.387209 14 6 0 0.532245 0.666471 -1.381332 15 1 0 -0.105014 0.747339 -2.286555 16 1 0 1.444100 0.060054 -1.469418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097131 0.000000 3 H 1.099153 1.851380 0.000000 4 C 1.381204 2.159867 2.149452 0.000000 5 H 2.149276 3.106033 2.467617 1.102441 0.000000 6 C 2.408545 2.744934 3.393604 1.379167 2.134162 7 H 3.386675 3.833634 4.269233 2.139843 2.430560 8 C 2.796843 2.630158 3.889179 2.389838 3.370325 9 H 2.582948 2.001598 3.639721 2.690606 3.781154 10 H 3.882209 3.676869 4.967252 3.385880 4.268704 11 C 2.118563 2.346128 2.594918 2.732489 3.456107 12 H 2.374658 2.995917 2.515423 2.800141 3.180488 13 H 2.406797 2.284699 2.663856 3.423864 4.194811 14 C 2.895928 2.922653 3.689542 3.038269 3.874196 15 H 3.594475 3.287582 4.428387 3.870592 4.815953 16 H 3.484311 3.735923 4.270956 3.208763 3.847366 6 7 8 9 10 6 C 0.000000 7 H 1.101889 0.000000 8 C 1.374859 2.148207 0.000000 9 H 2.142009 3.101057 1.091269 0.000000 10 H 2.158846 2.492727 1.098701 1.859173 0.000000 11 C 3.071692 3.913788 2.907531 2.847756 3.667760 12 H 3.393435 4.060343 3.618628 3.745816 4.387350 13 H 3.879205 4.832345 3.533421 3.131637 4.311815 14 C 2.720332 3.418431 2.156216 2.372943 2.579353 15 H 3.381946 4.103828 2.384893 2.328558 2.525362 16 H 2.665571 3.013034 2.382482 3.008180 2.542329 11 12 13 14 15 11 C 0.000000 12 H 1.100776 0.000000 13 H 1.100422 1.857543 0.000000 14 C 1.379805 2.162147 2.147523 0.000000 15 H 2.171717 3.124040 2.495011 1.109985 0.000000 16 H 2.150226 2.496438 3.109658 1.098627 1.881443 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 0.268968 1.429509 0.495870 2 1 0 0.004414 1.043255 1.488096 3 1 0 0.097956 2.506442 0.357637 4 6 0 1.194833 0.776701 -0.294283 5 1 0 1.730843 1.338295 -1.077022 6 6 0 1.311597 -0.597461 -0.282211 7 1 0 1.916719 -1.085108 -1.063356 8 6 0 0.511051 -1.356515 0.538277 9 1 0 0.161476 -0.952171 1.489683 10 1 0 0.452396 -2.447701 0.424188 11 6 0 -1.528918 0.570151 -0.223448 12 1 0 -1.445752 1.189935 -1.129350 13 1 0 -2.100828 1.022403 0.600758 14 6 0 -1.401016 -0.802105 -0.289912 15 1 0 -1.870731 -1.458633 0.471932 16 1 0 -1.085579 -1.278400 -1.228327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4404524 3.8261409 2.4649495 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 142.4475031604 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999284 0.001324 -0.000477 -0.037807 Ang= 4.34 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) = 0.113147661374 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -0.002293171 -0.004806138 0.008520470 2 1 -0.002546137 0.001531795 -0.000767165 3 1 0.000727508 0.000974621 -0.001170393 4 6 0.000510066 0.018404557 0.022658627 5 1 -0.000024824 0.000432476 0.001070447 6 6 0.003563917 -0.016382777 -0.019160160 7 1 -0.000449626 -0.001349880 0.000147534 8 6 0.001723415 -0.006934540 -0.004564174 9 1 -0.006494379 0.001765404 -0.003307336 10 1 -0.001300145 -0.000877325 0.001079958 11 6 0.003417110 0.001654648 -0.008230666 12 1 -0.000322321 -0.001098135 -0.000835239 13 1 0.000201246 0.000512076 0.000374035 14 6 -0.003540375 0.003160245 0.001724050 15 1 0.005498161 0.000433647 0.005812249 16 1 0.001329554 0.002579325 -0.003352238 ------------------------------------------------------------------- Cartesian Forces: Max 0.022658627 RMS 0.006362194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029207632 RMS 0.003352186 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06349 0.00242 0.00921 0.00930 0.01483 Eigenvalues --- 0.01624 0.01740 0.01875 0.02081 0.02311 Eigenvalues --- 0.02520 0.02550 0.02930 0.03273 0.03568 Eigenvalues --- 0.04289 0.05137 0.05276 0.06048 0.06868 Eigenvalues --- 0.07315 0.07959 0.08503 0.08768 0.10554 Eigenvalues --- 0.10935 0.11458 0.15308 0.25940 0.29106 Eigenvalues --- 0.32426 0.36294 0.36799 0.38575 0.40924 Eigenvalues --- 0.40961 0.41330 0.41715 0.42329 0.66328 Eigenvalues --- 0.67480 0.76474 Eigenvectors required to have negative eigenvalues: D5 A3 A7 A22 D43 1 0.24960 0.24097 -0.23987 0.22749 0.22496 A28 D4 D44 D42 D39 1 -0.22373 0.21767 0.21470 -0.21290 -0.20087 RFO step: Lambda0=1.818052568D-03 Lambda=-4.40765043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02737928 RMS(Int)= 0.00110664 Iteration 2 RMS(Cart)= 0.00093215 RMS(Int)= 0.00057694 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00057694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07328 0.00311 0.00000 0.00783 0.00759 2.08086 R2 2.07710 -0.00016 0.00000 0.00038 0.00038 2.07748 R3 2.61010 -0.00028 0.00000 0.00194 0.00143 2.61153 R4 4.48745 0.00197 0.00000 0.03149 0.03160 4.51905 R5 4.43354 0.00344 0.00000 0.02784 0.02792 4.46146 R6 2.08331 0.00075 0.00000 -0.00145 -0.00145 2.08186 R7 2.60625 0.02921 0.00000 0.03944 0.03917 2.64541 R8 2.08227 0.00074 0.00000 -0.00068 -0.00068 2.08159 R9 2.59811 0.00468 0.00000 0.01427 0.01450 2.61261 R10 2.06220 0.00559 0.00000 0.02127 0.02128 2.08348 R11 2.07624 -0.00067 0.00000 -0.00032 -0.00032 2.07592 R12 4.50224 0.00226 0.00000 0.03553 0.03517 4.53741 R13 4.48421 0.00305 0.00000 0.02229 0.02172 4.50594 R14 4.40034 -0.00004 0.00000 0.03365 0.03439 4.43473 R15 2.08016 0.00060 0.00000 -0.00222 -0.00227 2.07790 R16 2.07950 0.00021 0.00000 -0.00005 -0.00005 2.07945 R17 2.60745 -0.00135 0.00000 0.00690 0.00719 2.61464 R18 2.09757 -0.00654 0.00000 -0.02211 -0.02203 2.07554 R19 2.07610 0.00086 0.00000 -0.00004 0.00054 2.07664 A1 2.00552 -0.00081 0.00000 -0.00294 -0.00299 2.00253 A2 2.10903 0.00202 0.00000 0.00338 0.00330 2.11233 A3 1.99251 -0.00306 0.00000 0.02492 0.02485 2.01735 A4 2.08913 -0.00027 0.00000 0.00015 0.00033 2.08945 A5 1.47106 0.00122 0.00000 0.00330 0.00338 1.47444 A6 1.61564 -0.00055 0.00000 -0.02850 -0.02852 1.58712 A7 1.12500 0.00263 0.00000 -0.02328 -0.02352 1.10148 A8 2.08441 0.00024 0.00000 0.00505 0.00536 2.08977 A9 2.12077 -0.00185 0.00000 -0.00888 -0.00953 2.11124 A10 2.06305 0.00143 0.00000 0.00423 0.00454 2.06759 A11 2.07286 0.00033 0.00000 -0.00602 -0.00614 2.06673 A12 2.10136 -0.00039 0.00000 0.00899 0.00910 2.11046 A13 2.09266 -0.00011 0.00000 -0.00186 -0.00191 2.09076 A14 2.09700 0.00078 0.00000 0.01681 0.01590 2.11290 A15 2.11465 0.00022 0.00000 -0.01434 -0.01547 2.09918 A16 1.50034 0.00005 0.00000 0.03349 0.03255 1.53289 A17 2.02798 -0.00081 0.00000 -0.02435 -0.02487 2.00311 A18 2.00384 -0.00233 0.00000 0.03466 0.03301 2.03686 A19 1.49050 0.00168 0.00000 -0.00358 -0.00230 1.48820 A20 1.13793 0.00122 0.00000 -0.04452 -0.04469 1.09324 A21 1.38770 0.00005 0.00000 -0.01932 -0.02056 1.36714 A22 2.02356 -0.00290 0.00000 0.03260 0.03271 2.05627 A23 1.27698 -0.00005 0.00000 0.00870 0.00845 1.28542 A24 1.74681 0.00310 0.00000 -0.00328 -0.00302 1.74379 A25 2.00894 -0.00029 0.00000 0.00215 0.00191 2.01085 A26 2.10984 -0.00008 0.00000 -0.01968 -0.01990 2.08994 A27 2.08631 0.00024 0.00000 0.00368 0.00348 2.08980 A28 1.10192 0.00330 0.00000 -0.02460 -0.02500 1.07693 A29 1.65872 0.00255 0.00000 0.03376 0.03339 1.69210 A30 2.00878 -0.00061 0.00000 0.05307 0.05213 2.06091 A31 2.11291 0.00051 0.00000 -0.00833 -0.01065 2.10226 A32 2.09315 0.00004 0.00000 -0.00210 -0.00425 2.08890 A33 2.03906 -0.00097 0.00000 -0.02009 -0.02173 2.01734 A34 1.12991 0.00165 0.00000 -0.04941 -0.05013 1.07979 D1 1.79976 -0.00054 0.00000 -0.00164 -0.00152 1.79824 D2 -1.76102 0.00170 0.00000 -0.00022 0.00005 -1.76097 D3 0.14086 -0.00007 0.00000 -0.01678 -0.01675 0.12411 D4 -2.73490 -0.00094 0.00000 0.02770 0.02761 -2.70729 D5 0.59499 0.00003 0.00000 0.02474 0.02483 0.61982 D6 -0.03226 0.00131 0.00000 0.02851 0.02853 -0.00373 D7 -2.98555 0.00229 0.00000 0.02556 0.02575 -2.95980 D8 1.44927 0.00241 0.00000 0.01610 0.01615 1.46542 D9 -1.50402 0.00338 0.00000 0.01315 0.01337 -1.49065 D10 -0.30746 0.00014 0.00000 0.03482 0.03487 -0.27259 D11 -2.31062 0.00078 0.00000 0.03416 0.03399 -2.27663 D12 1.88519 0.00101 0.00000 0.03147 0.03099 1.91618 D13 -0.31234 0.00013 0.00000 0.03409 0.03423 -0.27811 D14 -2.23615 0.00006 0.00000 0.03281 0.03270 -2.20345 D15 1.98771 0.00059 0.00000 0.02780 0.02798 2.01569 D16 2.93424 -0.00041 0.00000 0.01679 0.01654 2.95078 D17 -0.01418 0.00066 0.00000 0.01054 0.01045 -0.00372 D18 -0.02128 0.00067 0.00000 0.01376 0.01368 -0.00760 D19 -2.96970 0.00174 0.00000 0.00751 0.00760 -2.96210 D20 -0.53185 -0.00062 0.00000 -0.07132 -0.07134 -0.60318 D21 2.93441 -0.00118 0.00000 0.01227 0.01202 2.94643 D22 1.50069 -0.00316 0.00000 -0.00650 -0.00703 1.49365 D23 2.80511 0.00041 0.00000 -0.07720 -0.07706 2.72805 D24 -0.01182 -0.00015 0.00000 0.00639 0.00630 -0.00552 D25 -1.44554 -0.00213 0.00000 -0.01238 -0.01276 -1.45830 D26 1.71347 -0.00151 0.00000 0.03406 0.03455 1.74802 D27 2.14084 -0.00297 0.00000 0.01245 0.01226 2.15309 D28 -1.73723 -0.00081 0.00000 -0.04420 -0.04333 -1.78057 D29 -1.30986 -0.00226 0.00000 -0.06581 -0.06563 -1.37549 D30 -0.03713 -0.00045 0.00000 -0.04225 -0.04188 -0.07901 D31 0.39024 -0.00191 0.00000 -0.06386 -0.06417 0.32607 D32 -2.03952 0.00055 0.00000 0.05000 0.04904 -1.99048 D33 0.08056 0.00099 0.00000 0.09247 0.09278 0.17334 D34 2.11888 0.00056 0.00000 0.06867 0.06858 2.18746 D35 -2.12648 -0.00036 0.00000 0.04991 0.04899 -2.07749 D36 0.08077 0.00106 0.00000 0.09344 0.09475 0.17551 D37 0.14409 0.00004 0.00000 -0.01560 -0.01569 0.12840 D38 1.58680 -0.00134 0.00000 0.00900 0.00882 1.59561 D39 -1.97107 -0.00162 0.00000 -0.02479 -0.02478 -1.99585 D40 0.03713 0.00124 0.00000 -0.01101 -0.01134 0.02579 D41 1.33721 0.00191 0.00000 0.02026 0.01984 1.35705 D42 -2.10650 0.00009 0.00000 -0.10130 -0.10132 -2.20782 D43 2.28192 0.00004 0.00000 0.01654 0.01625 2.29817 D44 -2.70118 0.00071 0.00000 0.04781 0.04743 -2.65375 D45 0.13829 -0.00111 0.00000 -0.07375 -0.07373 0.06456 D46 -1.29406 -0.00039 0.00000 -0.01941 -0.01958 -1.31364 D47 0.00602 0.00028 0.00000 0.01186 0.01160 0.01762 D48 2.84549 -0.00153 0.00000 -0.10970 -0.10956 2.73593 D49 -0.03710 -0.00056 0.00000 -0.04304 -0.04373 -0.08084 D50 1.92510 0.00248 0.00000 0.04505 0.04513 1.97023 D51 -1.50616 0.00098 0.00000 -0.06966 -0.06866 -1.57482 Item Value Threshold Converged? Maximum Force 0.029208 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.113460 0.001800 NO RMS Displacement 0.027387 0.001200 NO Predicted change in Energy=-1.490439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652172 0.625551 1.273742 2 1 0 -1.578162 0.699595 0.682488 3 1 0 -0.554855 1.375203 2.071947 4 6 0 0.041277 -0.566340 1.365067 5 1 0 0.689706 -0.755954 2.235281 6 6 0 0.111963 -1.443748 0.276555 7 1 0 0.818842 -2.286978 0.328050 8 6 0 -0.513953 -1.144156 -0.919217 9 1 0 -1.471960 -0.598802 -0.938800 10 1 0 -0.305120 -1.740067 -1.818133 11 6 0 0.394720 1.528321 -0.314909 12 1 0 1.261015 1.712136 0.336867 13 1 0 -0.341080 2.345388 -0.358184 14 6 0 0.510051 0.651551 -1.379028 15 1 0 -0.116044 0.775619 -2.272863 16 1 0 1.447751 0.098653 -1.529459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101146 0.000000 3 H 1.099354 1.853160 0.000000 4 C 1.381961 2.165893 2.150498 0.000000 5 H 2.152615 3.110148 2.473346 1.101674 0.000000 6 C 2.420802 2.759570 3.408015 1.399892 2.154868 7 H 3.397211 3.845891 4.282499 2.154207 2.449131 8 C 2.821354 2.664099 3.910998 2.420766 3.398582 9 H 2.658277 2.079830 3.715155 2.756582 3.843474 10 H 3.908489 3.718292 4.989990 3.410336 4.288162 11 C 2.105894 2.360901 2.573368 2.708292 3.436335 12 H 2.391378 3.034077 2.534050 2.781440 3.165729 13 H 2.391192 2.306947 2.625356 3.404989 4.172158 14 C 2.896313 2.934756 3.683331 3.038596 3.882857 15 H 3.590037 3.298132 4.407884 3.880740 4.828904 16 H 3.541926 3.796050 4.313947 3.286132 3.934241 6 7 8 9 10 6 C 0.000000 7 H 1.101530 0.000000 8 C 1.382533 2.153616 0.000000 9 H 2.167910 3.114903 1.102530 0.000000 10 H 2.156266 2.483648 1.098532 1.853976 0.000000 11 C 3.043514 3.892272 2.886695 2.897997 3.664944 12 H 3.359102 4.023495 3.589800 3.799594 4.360563 13 H 3.868552 4.824433 3.538582 3.206908 4.338627 14 C 2.699947 3.412393 2.117682 2.384439 2.564597 15 H 3.387789 4.125320 2.382483 2.346756 2.563436 16 H 2.724889 3.088220 2.401094 3.059417 2.556713 11 12 13 14 15 11 C 0.000000 12 H 1.099576 0.000000 13 H 1.100397 1.857636 0.000000 14 C 1.383610 2.152460 2.153051 0.000000 15 H 2.158941 3.095811 2.486124 1.098330 0.000000 16 H 2.151269 2.474141 3.101552 1.098912 1.859136 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 0.386762 1.412870 0.503415 2 1 0 0.104666 1.054347 1.505615 3 1 0 0.287735 2.498101 0.358330 4 6 0 1.256774 0.691908 -0.292267 5 1 0 1.842678 1.208758 -1.068971 6 6 0 1.249210 -0.707934 -0.283132 7 1 0 1.823747 -1.240274 -1.057656 8 6 0 0.373736 -1.408365 0.525781 9 1 0 0.086736 -1.025362 1.519014 10 1 0 0.245431 -2.491572 0.395505 11 6 0 -1.450884 0.695645 -0.233767 12 1 0 -1.321082 1.267161 -1.164137 13 1 0 -1.995773 1.219443 0.565986 14 6 0 -1.450636 -0.687435 -0.272030 15 1 0 -2.004011 -1.265198 0.480496 16 1 0 -1.259891 -1.205542 -1.222183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807924 3.8739716 2.4656772 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 142.2953965909 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999085 -0.000350 0.000552 0.042761 Ang= -4.90 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) = 0.111764203650 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 -0.000956855 0.001513506 -0.000340802 2 1 -0.000167156 0.000201975 0.000219045 3 1 0.000104831 0.000354600 -0.000516818 4 6 0.001559676 -0.004014951 -0.003196992 5 1 -0.000178408 -0.000170412 -0.000029757 6 6 0.000345223 0.002407211 0.003285862 7 1 -0.000424054 -0.000312119 0.000120110 8 6 -0.000011031 0.001936183 -0.000876397 9 1 0.001076145 -0.000555058 -0.000295242 10 1 -0.000160528 -0.000622627 0.000232948 11 6 -0.000334113 0.001636507 0.001148690 12 1 0.000078412 -0.000097496 0.000502721 13 1 0.000113277 0.000315557 -0.000028324 14 6 -0.001454667 -0.003610006 0.001603026 15 1 -0.000488371 0.000534742 -0.000727613 16 1 0.000897618 0.000482387 -0.001100459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004014951 RMS 0.001304882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003590014 RMS 0.000537260 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07020 0.00286 0.00916 0.00992 0.01455 Eigenvalues --- 0.01615 0.01738 0.01862 0.02086 0.02319 Eigenvalues --- 0.02482 0.02550 0.02872 0.03323 0.03557 Eigenvalues --- 0.04279 0.05068 0.05145 0.05927 0.06816 Eigenvalues --- 0.07255 0.07898 0.08520 0.08691 0.10555 Eigenvalues --- 0.10952 0.11398 0.15230 0.25425 0.28913 Eigenvalues --- 0.32347 0.36659 0.36827 0.38549 0.40941 Eigenvalues --- 0.40958 0.41326 0.41703 0.42419 0.66272 Eigenvalues --- 0.67442 0.76452 Eigenvectors required to have negative eigenvalues: D5 A3 A7 D44 A22 1 -0.24115 -0.23716 0.23686 -0.22514 -0.22343 D42 A28 D43 D4 D48 1 0.22293 0.22070 -0.21939 -0.21415 0.20630 RFO step: Lambda0=6.229961255D-05 Lambda=-2.84584784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02027521 RMS(Int)= 0.00039302 Iteration 2 RMS(Cart)= 0.00041496 RMS(Int)= 0.00013029 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08086 -0.00014 0.00000 0.00014 0.00008 2.08094 R2 2.07748 -0.00012 0.00000 -0.00092 -0.00092 2.07656 R3 2.61153 0.00234 0.00000 0.00159 0.00157 2.61309 R4 4.51905 -0.00031 0.00000 0.01890 0.01899 4.53804 R5 4.46146 -0.00033 0.00000 0.01410 0.01405 4.47551 R6 2.08186 -0.00010 0.00000 0.00030 0.00030 2.08217 R7 2.64541 -0.00359 0.00000 -0.00437 -0.00433 2.64108 R8 2.08159 -0.00003 0.00000 0.00060 0.00060 2.08219 R9 2.61261 0.00051 0.00000 -0.00234 -0.00228 2.61033 R10 2.08348 -0.00066 0.00000 -0.00561 -0.00564 2.07784 R11 2.07592 0.00012 0.00000 0.00053 0.00053 2.07645 R12 4.53741 -0.00015 0.00000 0.00002 -0.00004 4.53737 R13 4.50594 -0.00087 0.00000 -0.03234 -0.03253 4.47340 R14 4.43473 -0.00019 0.00000 -0.05104 -0.05086 4.38387 R15 2.07790 0.00014 0.00000 0.00029 0.00027 2.07817 R16 2.07945 0.00016 0.00000 -0.00035 -0.00035 2.07909 R17 2.61464 0.00168 0.00000 -0.00141 -0.00145 2.61319 R18 2.07554 0.00095 0.00000 0.00716 0.00721 2.08275 R19 2.07664 0.00061 0.00000 0.00299 0.00305 2.07969 A1 2.00253 -0.00017 0.00000 -0.00234 -0.00246 2.00007 A2 2.11233 -0.00020 0.00000 0.00820 0.00794 2.12027 A3 2.01735 0.00048 0.00000 -0.00508 -0.00509 2.01227 A4 2.08945 0.00041 0.00000 0.00508 0.00506 2.09452 A5 1.47444 -0.00037 0.00000 0.00099 0.00110 1.47554 A6 1.58712 -0.00009 0.00000 -0.02029 -0.02025 1.56687 A7 1.10148 -0.00044 0.00000 0.00780 0.00764 1.10912 A8 2.08977 -0.00007 0.00000 -0.00284 -0.00275 2.08701 A9 2.11124 0.00041 0.00000 0.00688 0.00666 2.11790 A10 2.06759 -0.00031 0.00000 -0.00231 -0.00225 2.06534 A11 2.06673 -0.00008 0.00000 0.00079 0.00081 2.06754 A12 2.11046 0.00030 0.00000 0.00296 0.00281 2.11328 A13 2.09076 -0.00018 0.00000 -0.00166 -0.00163 2.08913 A14 2.11290 -0.00016 0.00000 -0.00123 -0.00114 2.11176 A15 2.09918 -0.00008 0.00000 -0.00318 -0.00321 2.09596 A16 1.53289 0.00007 0.00000 0.02691 0.02692 1.55981 A17 2.00311 0.00006 0.00000 0.00253 0.00249 2.00560 A18 2.03686 0.00032 0.00000 -0.02254 -0.02271 2.01414 A19 1.48820 0.00007 0.00000 -0.00174 -0.00160 1.48659 A20 1.09324 -0.00011 0.00000 0.01758 0.01735 1.11060 A21 1.36714 0.00021 0.00000 0.03452 0.03442 1.40156 A22 2.05627 0.00038 0.00000 -0.00218 -0.00213 2.05413 A23 1.28542 0.00002 0.00000 -0.00069 -0.00057 1.28486 A24 1.74379 -0.00039 0.00000 -0.02288 -0.02304 1.72075 A25 2.01085 -0.00007 0.00000 0.00102 0.00088 2.01173 A26 2.08994 -0.00014 0.00000 0.00720 0.00701 2.09696 A27 2.08980 0.00026 0.00000 0.00483 0.00473 2.09453 A28 1.07693 -0.00045 0.00000 0.00574 0.00552 1.08245 A29 1.69210 0.00019 0.00000 0.02992 0.02974 1.72184 A30 2.06091 0.00017 0.00000 -0.00588 -0.00616 2.05474 A31 2.10226 -0.00030 0.00000 -0.00830 -0.00828 2.09398 A32 2.08890 -0.00006 0.00000 0.00277 0.00278 2.09168 A33 2.01734 0.00011 0.00000 -0.00257 -0.00276 2.01458 A34 1.07979 -0.00041 0.00000 0.00383 0.00350 1.08329 D1 1.79824 -0.00022 0.00000 -0.01543 -0.01528 1.78297 D2 -1.76097 -0.00004 0.00000 0.01308 0.01327 -1.74770 D3 0.12411 0.00007 0.00000 -0.01279 -0.01273 0.11138 D4 -2.70729 0.00025 0.00000 -0.01237 -0.01242 -2.71972 D5 0.61982 0.00006 0.00000 -0.02299 -0.02294 0.59687 D6 -0.00373 0.00030 0.00000 0.01586 0.01594 0.01221 D7 -2.95980 0.00011 0.00000 0.00524 0.00542 -2.95439 D8 1.46542 -0.00020 0.00000 0.00517 0.00525 1.47067 D9 -1.49065 -0.00039 0.00000 -0.00545 -0.00528 -1.49593 D10 -0.27259 -0.00013 0.00000 0.02757 0.02747 -0.24512 D11 -2.27663 0.00018 0.00000 0.03028 0.03025 -2.24638 D12 1.91618 -0.00025 0.00000 0.02314 0.02304 1.93922 D13 -0.27811 -0.00012 0.00000 0.02774 0.02767 -0.25044 D14 -2.20345 -0.00001 0.00000 0.02664 0.02668 -2.17677 D15 2.01569 -0.00038 0.00000 0.01616 0.01611 2.03180 D16 2.95078 0.00031 0.00000 0.02141 0.02133 2.97211 D17 -0.00372 0.00007 0.00000 0.00891 0.00893 0.00521 D18 -0.00760 0.00010 0.00000 0.01099 0.01100 0.00341 D19 -2.96210 -0.00015 0.00000 -0.00150 -0.00139 -2.96349 D20 -0.60318 -0.00023 0.00000 0.00136 0.00128 -0.60190 D21 2.94643 0.00028 0.00000 0.00619 0.00601 2.95244 D22 1.49365 0.00015 0.00000 -0.00806 -0.00825 1.48540 D23 2.72805 -0.00050 0.00000 -0.01158 -0.01153 2.71652 D24 -0.00552 0.00002 0.00000 -0.00675 -0.00681 -0.01233 D25 -1.45830 -0.00011 0.00000 -0.02100 -0.02106 -1.47936 D26 1.74802 0.00011 0.00000 -0.00310 -0.00317 1.74485 D27 2.15309 0.00022 0.00000 -0.01196 -0.01220 2.14090 D28 -1.78057 -0.00041 0.00000 -0.00889 -0.00887 -1.78943 D29 -1.37549 -0.00030 0.00000 -0.01774 -0.01790 -1.39339 D30 -0.07901 -0.00012 0.00000 -0.02159 -0.02146 -0.10046 D31 0.32607 0.00000 0.00000 -0.03045 -0.03049 0.29558 D32 -1.99048 0.00026 0.00000 0.03986 0.03994 -1.95054 D33 0.17334 0.00020 0.00000 0.04747 0.04722 0.22056 D34 2.18746 0.00035 0.00000 0.04610 0.04605 2.23352 D35 -2.07749 0.00003 0.00000 0.02595 0.02604 -2.05145 D36 0.17551 0.00019 0.00000 0.04955 0.04969 0.22520 D37 0.12840 0.00006 0.00000 -0.01297 -0.01293 0.11547 D38 1.59561 0.00021 0.00000 -0.01422 -0.01409 1.58153 D39 -1.99585 0.00041 0.00000 0.01671 0.01700 -1.97885 D40 0.02579 -0.00027 0.00000 -0.02475 -0.02469 0.00110 D41 1.35705 0.00008 0.00000 -0.02085 -0.02108 1.33597 D42 -2.20782 -0.00060 0.00000 -0.04327 -0.04333 -2.25115 D43 2.29817 -0.00021 0.00000 -0.04308 -0.04308 2.25510 D44 -2.65375 0.00014 0.00000 -0.03918 -0.03947 -2.69322 D45 0.06456 -0.00054 0.00000 -0.06160 -0.06171 0.00285 D46 -1.31364 -0.00009 0.00000 -0.01169 -0.01146 -1.32511 D47 0.01762 0.00025 0.00000 -0.00779 -0.00785 0.00977 D48 2.73593 -0.00043 0.00000 -0.03021 -0.03010 2.70583 D49 -0.08084 -0.00008 0.00000 -0.02299 -0.02305 -0.10389 D50 1.97023 0.00029 0.00000 0.01778 0.01747 1.98770 D51 -1.57482 -0.00044 0.00000 -0.00502 -0.00519 -1.58000 Item Value Threshold Converged? Maximum Force 0.003590 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.081912 0.001800 NO RMS Displacement 0.020170 0.001200 NO Predicted change in Energy=-1.166170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663002 0.624676 1.272687 2 1 0 -1.579281 0.707632 0.667572 3 1 0 -0.568083 1.380302 2.064858 4 6 0 0.037195 -0.564259 1.363592 5 1 0 0.679386 -0.751646 2.239102 6 6 0 0.116023 -1.446117 0.282203 7 1 0 0.814162 -2.296057 0.347565 8 6 0 -0.499421 -1.156918 -0.920154 9 1 0 -1.454715 -0.613348 -0.950936 10 1 0 -0.284126 -1.765188 -1.809557 11 6 0 0.411418 1.534327 -0.313605 12 1 0 1.279943 1.686927 0.343478 13 1 0 -0.312374 2.362652 -0.335134 14 6 0 0.493811 0.659984 -1.381775 15 1 0 -0.159390 0.798684 -2.258597 16 1 0 1.430435 0.114322 -1.571895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101187 0.000000 3 H 1.098870 1.851327 0.000000 4 C 1.382789 2.171439 2.153939 0.000000 5 H 2.151796 3.114606 2.476236 1.101835 0.000000 6 C 2.424071 2.767887 3.410939 1.397601 2.151539 7 H 3.401257 3.853975 4.286644 2.152931 2.445666 8 C 2.830086 2.676475 3.918226 2.419648 3.396281 9 H 2.665335 2.092863 3.722333 2.754132 3.840553 10 H 3.918574 3.732082 4.998583 3.407984 4.283370 11 C 2.120888 2.368337 2.576864 2.712396 3.437120 12 H 2.401425 3.039608 2.544084 2.766386 3.146538 13 H 2.393447 2.312913 2.605832 3.402157 4.160424 14 C 2.895796 2.915443 3.677738 3.040446 3.890744 15 H 3.571256 3.253744 4.381503 3.875114 4.830772 16 H 3.568555 3.798108 4.338519 3.319438 3.979657 6 7 8 9 10 6 C 0.000000 7 H 1.101848 0.000000 8 C 1.381329 2.151802 0.000000 9 H 2.163643 3.108925 1.099546 0.000000 10 H 2.153459 2.478151 1.098810 1.853171 0.000000 11 C 3.053734 3.907837 2.905224 2.915673 3.688964 12 H 3.342817 4.010129 3.584739 3.800674 4.358781 13 H 3.882183 4.841356 3.572759 3.246649 4.383353 14 C 2.710573 3.439683 2.121494 2.367224 2.582565 15 H 3.401565 4.161407 2.394040 2.319845 2.605885 16 H 2.756868 3.142299 2.401075 3.039602 2.555144 11 12 13 14 15 11 C 0.000000 12 H 1.099718 0.000000 13 H 1.100209 1.858114 0.000000 14 C 1.382842 2.156181 2.155104 0.000000 15 H 2.156383 3.103458 2.483769 1.102146 0.000000 16 H 2.153626 2.482819 3.101926 1.100526 1.862110 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 0.322833 1.429156 0.512744 2 1 0 0.040595 1.052987 1.508461 3 1 0 0.166011 2.507345 0.369810 4 6 0 1.221795 0.748941 -0.288055 5 1 0 1.785742 1.297132 -1.059735 6 6 0 1.285243 -0.647219 -0.286351 7 1 0 1.898696 -1.145917 -1.053843 8 6 0 0.445632 -1.398264 0.513057 9 1 0 0.135464 -1.037720 1.504421 10 1 0 0.381884 -2.486570 0.375549 11 6 0 -1.487788 0.631188 -0.250842 12 1 0 -1.356453 1.192304 -1.187474 13 1 0 -2.054624 1.153772 0.534055 14 6 0 -1.423180 -0.750141 -0.253895 15 1 0 -1.947338 -1.327662 0.524856 16 1 0 -1.237183 -1.287634 -1.196054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734658 3.8562588 2.4528888 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 142.1802717222 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 -0.000249 -0.000200 -0.023072 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) = 0.111674052900 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 0.000596340 -0.001294604 0.000069758 2 1 0.000355905 -0.000416232 0.000151215 3 1 0.000103910 -0.000095375 0.000088848 4 6 -0.001137429 0.001319165 0.000626407 5 1 0.000027979 0.000068279 0.000027052 6 6 0.000085982 0.000094812 -0.000108418 7 1 0.000109419 0.000161561 0.000017476 8 6 0.000060026 -0.000608215 0.000347165 9 1 -0.000786786 0.000423105 -0.000490751 10 1 0.000052231 0.000176570 -0.000014398 11 6 -0.000164835 -0.000532447 -0.000569201 12 1 -0.000043201 -0.000114756 -0.000155422 13 1 0.000046943 0.000005351 -0.000012558 14 6 0.000522037 0.000954976 -0.000911649 15 1 0.000782552 -0.000422835 0.001153200 16 1 -0.000611074 0.000280646 -0.000218726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319165 RMS 0.000515712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829214 RMS 0.000290810 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06828 0.00090 0.00941 0.01034 0.01388 Eigenvalues --- 0.01612 0.01738 0.01861 0.02129 0.02335 Eigenvalues --- 0.02525 0.02604 0.02845 0.03337 0.03583 Eigenvalues --- 0.04288 0.05093 0.05169 0.05951 0.06855 Eigenvalues --- 0.07251 0.07923 0.08540 0.08749 0.10572 Eigenvalues --- 0.10988 0.11408 0.15258 0.25578 0.28968 Eigenvalues --- 0.32321 0.36639 0.36855 0.38508 0.40941 Eigenvalues --- 0.40955 0.41328 0.41704 0.42423 0.66320 Eigenvalues --- 0.67470 0.76472 Eigenvectors required to have negative eigenvalues: D44 D5 A7 A3 D43 1 -0.24262 -0.23737 0.23493 -0.23395 -0.22808 D42 A22 A28 D4 D48 1 0.21930 -0.21579 0.21533 -0.21313 0.20002 RFO step: Lambda0=3.215125633D-06 Lambda=-1.26633905D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02526298 RMS(Int)= 0.00057192 Iteration 2 RMS(Cart)= 0.00061793 RMS(Int)= 0.00024772 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 -0.00017 0.00000 -0.00256 -0.00252 2.07842 R2 2.07656 0.00001 0.00000 -0.00043 -0.00043 2.07613 R3 2.61309 -0.00183 0.00000 -0.00694 -0.00698 2.60612 R4 4.53804 0.00014 0.00000 0.01117 0.01131 4.54934 R5 4.47551 0.00016 0.00000 -0.00643 -0.00647 4.46904 R6 2.08217 0.00003 0.00000 -0.00002 -0.00002 2.08215 R7 2.64108 0.00021 0.00000 -0.00529 -0.00541 2.63567 R8 2.08219 -0.00005 0.00000 0.00044 0.00044 2.08263 R9 2.61033 0.00030 0.00000 0.00235 0.00226 2.61259 R10 2.07784 0.00044 0.00000 0.00467 0.00468 2.08251 R11 2.07645 -0.00008 0.00000 0.00033 0.00033 2.07678 R12 4.53737 0.00018 0.00000 0.00057 0.00068 4.53806 R13 4.47340 0.00038 0.00000 -0.00708 -0.00746 4.46595 R14 4.38387 -0.00017 0.00000 -0.06284 -0.06280 4.32107 R15 2.07817 -0.00002 0.00000 -0.00033 -0.00033 2.07784 R16 2.07909 -0.00003 0.00000 -0.00015 -0.00015 2.07894 R17 2.61319 -0.00070 0.00000 -0.00035 -0.00022 2.61297 R18 2.08275 -0.00128 0.00000 -0.00878 -0.00845 2.07430 R19 2.07969 -0.00073 0.00000 -0.00315 -0.00308 2.07661 A1 2.00007 0.00014 0.00000 0.00997 0.00983 2.00990 A2 2.12027 0.00002 0.00000 -0.01464 -0.01453 2.10574 A3 2.01227 -0.00022 0.00000 0.00226 0.00175 2.01402 A4 2.09452 -0.00020 0.00000 0.00450 0.00455 2.09907 A5 1.47554 0.00006 0.00000 0.01836 0.01851 1.49404 A6 1.56687 0.00017 0.00000 -0.01589 -0.01600 1.55087 A7 1.10912 0.00028 0.00000 0.00281 0.00240 1.11152 A8 2.08701 0.00006 0.00000 0.00482 0.00493 2.09194 A9 2.11790 -0.00026 0.00000 -0.00954 -0.00982 2.10808 A10 2.06534 0.00017 0.00000 0.00345 0.00355 2.06889 A11 2.06754 -0.00014 0.00000 -0.00450 -0.00438 2.06315 A12 2.11328 0.00013 0.00000 0.01040 0.01008 2.12336 A13 2.08913 0.00000 0.00000 -0.00498 -0.00483 2.08430 A14 2.11176 0.00004 0.00000 0.01749 0.01768 2.12944 A15 2.09596 0.00006 0.00000 -0.00626 -0.00615 2.08981 A16 1.55981 0.00011 0.00000 0.02941 0.02944 1.58925 A17 2.00560 -0.00004 0.00000 -0.00749 -0.00780 1.99780 A18 2.01414 -0.00016 0.00000 -0.01672 -0.01757 1.99657 A19 1.48659 -0.00011 0.00000 -0.02762 -0.02754 1.45905 A20 1.11060 -0.00012 0.00000 0.00651 0.00596 1.11656 A21 1.40156 -0.00033 0.00000 0.02875 0.02791 1.42947 A22 2.05413 -0.00032 0.00000 0.01287 0.01253 2.06667 A23 1.28486 0.00014 0.00000 0.01453 0.01467 1.29953 A24 1.72075 0.00021 0.00000 -0.02019 -0.02029 1.70046 A25 2.01173 -0.00001 0.00000 0.00253 0.00243 2.01416 A26 2.09696 0.00006 0.00000 -0.00615 -0.00597 2.09099 A27 2.09453 -0.00008 0.00000 0.00298 0.00297 2.09749 A28 1.08245 0.00029 0.00000 -0.00473 -0.00522 1.07723 A29 1.72184 -0.00032 0.00000 0.01948 0.01931 1.74116 A30 2.05474 0.00028 0.00000 -0.00836 -0.00908 2.04567 A31 2.09398 0.00021 0.00000 -0.00460 -0.00464 2.08935 A32 2.09168 0.00004 0.00000 0.01557 0.01584 2.10752 A33 2.01458 -0.00015 0.00000 -0.00847 -0.00865 2.00593 A34 1.08329 -0.00003 0.00000 0.00328 0.00254 1.08583 D1 1.78297 -0.00003 0.00000 -0.00045 -0.00042 1.78255 D2 -1.74770 -0.00014 0.00000 0.00047 0.00056 -1.74714 D3 0.11138 -0.00006 0.00000 -0.02915 -0.02918 0.08219 D4 -2.71972 -0.00002 0.00000 -0.00426 -0.00427 -2.72399 D5 0.59687 0.00009 0.00000 0.00390 0.00406 0.60093 D6 0.01221 -0.00006 0.00000 -0.00243 -0.00241 0.00980 D7 -2.95439 0.00004 0.00000 0.00573 0.00592 -2.94846 D8 1.47067 0.00012 0.00000 0.00926 0.00934 1.48000 D9 -1.49593 0.00023 0.00000 0.01742 0.01767 -1.47826 D10 -0.24512 0.00013 0.00000 0.06453 0.06440 -0.18072 D11 -2.24638 -0.00003 0.00000 0.04446 0.04428 -2.20210 D12 1.93922 0.00019 0.00000 0.03924 0.03919 1.97840 D13 -0.25044 0.00015 0.00000 0.06454 0.06475 -0.18569 D14 -2.17677 0.00006 0.00000 0.05664 0.05653 -2.12024 D15 2.03180 0.00020 0.00000 0.04828 0.04836 2.08016 D16 2.97211 -0.00005 0.00000 -0.01713 -0.01732 2.95478 D17 0.00521 -0.00003 0.00000 -0.02260 -0.02261 -0.01740 D18 0.00341 0.00006 0.00000 -0.00922 -0.00926 -0.00585 D19 -2.96349 0.00008 0.00000 -0.01469 -0.01455 -2.97804 D20 -0.60190 0.00016 0.00000 0.00945 0.00923 -0.59267 D21 2.95244 -0.00001 0.00000 0.00070 0.00041 2.95284 D22 1.48540 0.00006 0.00000 0.01507 0.01482 1.50022 D23 2.71652 0.00020 0.00000 0.00385 0.00381 2.72033 D24 -0.01233 0.00002 0.00000 -0.00490 -0.00501 -0.01734 D25 -1.47936 0.00009 0.00000 0.00947 0.00940 -1.46996 D26 1.74485 0.00003 0.00000 0.00179 0.00184 1.74669 D27 2.14090 -0.00019 0.00000 -0.01689 -0.01750 2.12340 D28 -1.78943 0.00022 0.00000 0.01001 0.01021 -1.77923 D29 -1.39339 0.00000 0.00000 -0.00867 -0.00913 -1.40252 D30 -0.10046 -0.00003 0.00000 -0.03658 -0.03607 -0.13654 D31 0.29558 -0.00024 0.00000 -0.05527 -0.05541 0.24017 D32 -1.95054 0.00009 0.00000 0.05008 0.05000 -1.90054 D33 0.22056 0.00015 0.00000 0.08168 0.08133 0.30189 D34 2.23352 0.00003 0.00000 0.05773 0.05802 2.29154 D35 -2.05145 0.00024 0.00000 0.05348 0.05351 -1.99795 D36 0.22520 0.00020 0.00000 0.08433 0.08431 0.30951 D37 0.11547 -0.00008 0.00000 -0.02924 -0.02951 0.08596 D38 1.58153 -0.00005 0.00000 -0.00513 -0.00522 1.57631 D39 -1.97885 -0.00014 0.00000 -0.00586 -0.00582 -1.98467 D40 0.00110 0.00043 0.00000 -0.01944 -0.01942 -0.01832 D41 1.33597 0.00011 0.00000 -0.03967 -0.03971 1.29626 D42 -2.25115 0.00031 0.00000 -0.03542 -0.03533 -2.28648 D43 2.25510 0.00023 0.00000 -0.02397 -0.02407 2.23103 D44 -2.69322 -0.00009 0.00000 -0.04421 -0.04436 -2.73758 D45 0.00285 0.00010 0.00000 -0.03995 -0.03998 -0.03713 D46 -1.32511 0.00015 0.00000 -0.02500 -0.02497 -1.35008 D47 0.00977 -0.00017 0.00000 -0.04523 -0.04527 -0.03550 D48 2.70583 0.00003 0.00000 -0.04098 -0.04088 2.66495 D49 -0.10389 -0.00011 0.00000 -0.03876 -0.03857 -0.14246 D50 1.98770 -0.00028 0.00000 -0.00333 -0.00346 1.98423 D51 -1.58000 0.00000 0.00000 0.00133 0.00133 -1.57867 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.116784 0.001800 NO RMS Displacement 0.025260 0.001200 NO Predicted change in Energy=-6.588535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668063 0.624985 1.268987 2 1 0 -1.570743 0.691354 0.644138 3 1 0 -0.587903 1.387081 2.056260 4 6 0 0.026834 -0.561374 1.376602 5 1 0 0.657677 -0.749410 2.260173 6 6 0 0.119932 -1.434918 0.293299 7 1 0 0.827004 -2.277422 0.362710 8 6 0 -0.492032 -1.159710 -0.915473 9 1 0 -1.453563 -0.624573 -0.974911 10 1 0 -0.256269 -1.771348 -1.797564 11 6 0 0.426881 1.525743 -0.307763 12 1 0 1.306922 1.641889 0.341112 13 1 0 -0.275323 2.372614 -0.306691 14 6 0 0.480274 0.668461 -1.391343 15 1 0 -0.204403 0.816516 -2.236437 16 1 0 1.404755 0.126082 -1.633694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099851 0.000000 3 H 1.098641 1.855828 0.000000 4 C 1.379098 2.158260 2.153209 0.000000 5 H 2.151510 3.106964 2.481460 1.101824 0.000000 6 C 2.411660 2.739070 3.401873 1.394738 2.151205 7 H 3.388293 3.826490 4.277692 2.147806 2.442100 8 C 2.826304 2.649990 3.914911 2.425044 3.402191 9 H 2.685793 2.089669 3.739534 2.779422 3.865059 10 H 3.913531 3.708727 4.993757 3.408741 4.283092 11 C 2.120474 2.364915 2.576358 2.711675 3.438587 12 H 2.407408 3.045701 2.568467 2.750496 3.134106 13 H 2.385627 2.325688 2.579248 3.396036 4.148049 14 C 2.897917 2.889702 3.680134 3.062617 3.921147 15 H 3.541139 3.190653 4.347397 3.873771 4.838885 16 H 3.601533 3.789675 4.379105 3.381293 4.060395 6 7 8 9 10 6 C 0.000000 7 H 1.102081 0.000000 8 C 1.382522 2.150090 0.000000 9 H 2.177361 3.118033 1.102019 0.000000 10 H 2.150911 2.469084 1.098985 1.850774 0.000000 11 C 3.036611 3.882486 2.902649 2.933431 3.681984 12 H 3.298177 3.948643 3.558679 3.806448 4.320612 13 H 3.874727 4.825563 3.590946 3.289057 4.404030 14 C 2.718835 3.446034 2.124627 2.363277 2.580731 15 H 3.402016 4.170350 2.394399 2.286611 2.625326 16 H 2.792989 3.177460 2.401437 3.027781 2.527071 11 12 13 14 15 11 C 0.000000 12 H 1.099546 0.000000 13 H 1.100128 1.859330 0.000000 14 C 1.382725 2.152281 2.156742 0.000000 15 H 2.149722 3.099855 2.479998 1.097673 0.000000 16 H 2.161800 2.491406 3.103305 1.098896 1.851860 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 0.439318 1.391662 0.519431 2 1 0 0.124658 1.013020 1.502941 3 1 0 0.367595 2.480695 0.393433 4 6 0 1.287346 0.653817 -0.279534 5 1 0 1.902238 1.159797 -1.041050 6 6 0 1.223924 -0.739420 -0.292351 7 1 0 1.788658 -1.279494 -1.069511 8 6 0 0.330562 -1.432502 0.503204 9 1 0 0.041004 -1.074973 1.504592 10 1 0 0.179842 -2.509278 0.343189 11 6 0 -1.422616 0.749251 -0.266013 12 1 0 -1.225158 1.267543 -1.215425 13 1 0 -1.945741 1.344780 0.496855 14 6 0 -1.492228 -0.631443 -0.238267 15 1 0 -2.044062 -1.132256 0.567680 16 1 0 -1.386875 -1.218024 -1.161521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3848673 3.8505619 2.4521179 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 142.2095921458 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999143 -0.000970 -0.000136 0.041379 Ang= -4.74 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) = 0.111785646673 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.001743943 0.001836173 0.001121804 2 1 -0.000993332 0.001063438 -0.000086280 3 1 -0.000201521 -0.000002753 -0.000010125 4 6 0.001506276 0.000907601 0.002020678 5 1 0.000077965 0.000019590 0.000001785 6 6 -0.000981440 -0.003629032 -0.004347558 7 1 0.000088962 -0.000178212 -0.000202966 8 6 0.000480044 -0.000384399 0.001076877 9 1 0.000877457 -0.000758873 0.001150375 10 1 -0.000029850 -0.000040484 -0.000099432 11 6 0.001585287 -0.000712273 -0.001318654 12 1 0.000040588 0.000445651 0.000064483 13 1 -0.000160711 -0.000281423 0.000033773 14 6 0.000099311 0.001505483 0.001207447 15 1 -0.001069238 0.000429106 -0.001744676 16 1 0.000424144 -0.000219592 0.001132469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347558 RMS 0.001199306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004137717 RMS 0.000663837 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07186 0.00117 0.00624 0.00956 0.01445 Eigenvalues --- 0.01573 0.01748 0.01878 0.02092 0.02331 Eigenvalues --- 0.02535 0.02737 0.02872 0.03243 0.04167 Eigenvalues --- 0.04359 0.05158 0.05185 0.05958 0.06833 Eigenvalues --- 0.07261 0.07952 0.08526 0.08753 0.10563 Eigenvalues --- 0.10990 0.11398 0.15356 0.25565 0.28977 Eigenvalues --- 0.32250 0.36861 0.37057 0.38388 0.40936 Eigenvalues --- 0.40972 0.41327 0.41708 0.42570 0.66613 Eigenvalues --- 0.67482 0.76489 Eigenvectors required to have negative eigenvalues: D44 A7 D43 A3 A22 1 0.26596 -0.23414 0.23287 0.22957 0.22450 A28 D5 D4 D20 D42 1 -0.22130 0.21953 0.20322 -0.20048 -0.19558 RFO step: Lambda0=3.483823605D-05 Lambda=-2.91169663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02265951 RMS(Int)= 0.00046743 Iteration 2 RMS(Cart)= 0.00050939 RMS(Int)= 0.00019348 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07842 0.00034 0.00000 0.00132 0.00133 2.07975 R2 2.07613 -0.00002 0.00000 0.00028 0.00028 2.07642 R3 2.60612 0.00287 0.00000 0.00383 0.00380 2.60992 R4 4.54934 0.00047 0.00000 -0.00901 -0.00889 4.54045 R5 4.46904 0.00057 0.00000 0.00573 0.00569 4.47474 R6 2.08215 0.00004 0.00000 0.00004 0.00004 2.08218 R7 2.63567 0.00414 0.00000 0.00477 0.00469 2.64036 R8 2.08263 0.00018 0.00000 -0.00048 -0.00048 2.08215 R9 2.61259 -0.00203 0.00000 -0.00070 -0.00075 2.61184 R10 2.08251 -0.00041 0.00000 -0.00147 -0.00146 2.08105 R11 2.07678 0.00010 0.00000 -0.00021 -0.00021 2.07658 R12 4.53806 0.00005 0.00000 0.00141 0.00148 4.53954 R13 4.46595 0.00009 0.00000 0.01774 0.01746 4.48340 R14 4.32107 0.00067 0.00000 0.06721 0.06724 4.38831 R15 2.07784 -0.00009 0.00000 0.00008 0.00009 2.07793 R16 2.07894 -0.00011 0.00000 -0.00013 -0.00013 2.07881 R17 2.61297 -0.00067 0.00000 -0.00013 -0.00005 2.61292 R18 2.07430 0.00168 0.00000 0.00339 0.00364 2.07794 R19 2.07661 0.00066 0.00000 0.00108 0.00113 2.07774 A1 2.00990 -0.00027 0.00000 -0.00599 -0.00610 2.00381 A2 2.10574 0.00014 0.00000 0.00969 0.00976 2.11549 A3 2.01402 -0.00004 0.00000 -0.00327 -0.00361 2.01041 A4 2.09907 0.00028 0.00000 -0.00342 -0.00336 2.09571 A5 1.49404 0.00023 0.00000 -0.01495 -0.01483 1.47922 A6 1.55087 -0.00046 0.00000 0.01483 0.01478 1.56565 A7 1.11152 -0.00008 0.00000 0.00077 0.00047 1.11199 A8 2.09194 -0.00019 0.00000 -0.00305 -0.00294 2.08900 A9 2.10808 0.00039 0.00000 0.00614 0.00591 2.11399 A10 2.06889 -0.00020 0.00000 -0.00231 -0.00223 2.06666 A11 2.06315 0.00050 0.00000 0.00279 0.00288 2.06604 A12 2.12336 -0.00068 0.00000 -0.00739 -0.00765 2.11571 A13 2.08430 0.00012 0.00000 0.00362 0.00375 2.08805 A14 2.12944 0.00021 0.00000 -0.01354 -0.01335 2.11609 A15 2.08981 -0.00024 0.00000 0.00417 0.00423 2.09403 A16 1.58925 -0.00005 0.00000 -0.02574 -0.02565 1.56360 A17 1.99780 0.00000 0.00000 0.00476 0.00447 2.00228 A18 1.99657 -0.00030 0.00000 0.02304 0.02251 2.01908 A19 1.45905 0.00037 0.00000 0.01969 0.01973 1.47878 A20 1.11656 0.00064 0.00000 -0.01209 -0.01254 1.10402 A21 1.42947 0.00076 0.00000 -0.03227 -0.03280 1.39667 A22 2.06667 0.00010 0.00000 -0.01263 -0.01282 2.05385 A23 1.29953 -0.00050 0.00000 -0.01218 -0.01206 1.28746 A24 1.70046 0.00025 0.00000 0.02035 0.02021 1.72066 A25 2.01416 0.00011 0.00000 -0.00137 -0.00147 2.01269 A26 2.09099 -0.00007 0.00000 0.00334 0.00349 2.09448 A27 2.09749 0.00001 0.00000 -0.00187 -0.00188 2.09561 A28 1.07723 -0.00004 0.00000 0.00708 0.00672 1.08395 A29 1.74116 0.00080 0.00000 -0.02027 -0.02044 1.72071 A30 2.04567 -0.00087 0.00000 0.01207 0.01156 2.05722 A31 2.08935 -0.00002 0.00000 0.00509 0.00508 2.09442 A32 2.10752 -0.00012 0.00000 -0.01265 -0.01239 2.09513 A33 2.00593 0.00011 0.00000 0.00461 0.00440 2.01033 A34 1.08583 0.00065 0.00000 -0.00518 -0.00577 1.08006 D1 1.78255 0.00027 0.00000 0.00073 0.00079 1.78334 D2 -1.74714 0.00071 0.00000 0.00050 0.00062 -1.74652 D3 0.08219 0.00015 0.00000 0.02410 0.02408 0.10627 D4 -2.72399 -0.00024 0.00000 0.00219 0.00218 -2.72181 D5 0.60093 -0.00019 0.00000 -0.00251 -0.00237 0.59856 D6 0.00980 0.00010 0.00000 0.00159 0.00162 0.01142 D7 -2.94846 0.00016 0.00000 -0.00311 -0.00294 -2.95140 D8 1.48000 0.00008 0.00000 -0.00676 -0.00667 1.47334 D9 -1.47826 0.00013 0.00000 -0.01146 -0.01122 -1.48948 D10 -0.18072 -0.00036 0.00000 -0.05305 -0.05313 -0.23385 D11 -2.20210 -0.00017 0.00000 -0.03857 -0.03871 -2.24080 D12 1.97840 -0.00048 0.00000 -0.03465 -0.03472 1.94368 D13 -0.18569 -0.00039 0.00000 -0.05358 -0.05342 -0.23911 D14 -2.12024 -0.00026 0.00000 -0.04742 -0.04751 -2.16775 D15 2.08016 -0.00022 0.00000 -0.04055 -0.04052 2.03964 D16 2.95478 -0.00023 0.00000 0.01122 0.01105 2.96583 D17 -0.01740 0.00015 0.00000 0.01740 0.01740 0.00000 D18 -0.00585 -0.00018 0.00000 0.00667 0.00664 0.00079 D19 -2.97804 0.00021 0.00000 0.01285 0.01300 -2.96505 D20 -0.59267 -0.00038 0.00000 -0.01270 -0.01289 -0.60556 D21 2.95284 -0.00030 0.00000 -0.00040 -0.00068 2.95216 D22 1.50022 -0.00071 0.00000 -0.00815 -0.00840 1.49182 D23 2.72033 -0.00002 0.00000 -0.00635 -0.00636 2.71398 D24 -0.01734 0.00006 0.00000 0.00595 0.00585 -0.01149 D25 -1.46996 -0.00035 0.00000 -0.00179 -0.00186 -1.47183 D26 1.74669 -0.00001 0.00000 0.00430 0.00426 1.75095 D27 2.12340 0.00030 0.00000 0.02091 0.02036 2.14376 D28 -1.77923 -0.00014 0.00000 -0.00725 -0.00713 -1.78636 D29 -1.40252 0.00017 0.00000 0.00936 0.00897 -1.39355 D30 -0.13654 0.00016 0.00000 0.03000 0.03038 -0.10616 D31 0.24017 0.00047 0.00000 0.04661 0.04648 0.28665 D32 -1.90054 -0.00057 0.00000 -0.04564 -0.04568 -1.94622 D33 0.30189 -0.00047 0.00000 -0.06791 -0.06827 0.23362 D34 2.29154 -0.00032 0.00000 -0.05205 -0.05184 2.23970 D35 -1.99795 -0.00049 0.00000 -0.04571 -0.04564 -2.04359 D36 0.30951 -0.00057 0.00000 -0.07125 -0.07126 0.23825 D37 0.08596 0.00018 0.00000 0.02451 0.02432 0.11028 D38 1.57631 -0.00034 0.00000 0.00354 0.00351 1.57982 D39 -1.98467 -0.00022 0.00000 0.00325 0.00336 -1.98131 D40 -0.01832 -0.00090 0.00000 0.02111 0.02112 0.00280 D41 1.29626 -0.00030 0.00000 0.03886 0.03879 1.33505 D42 -2.28648 -0.00036 0.00000 0.03237 0.03241 -2.25406 D43 2.23103 -0.00061 0.00000 0.02374 0.02367 2.25469 D44 -2.73758 0.00000 0.00000 0.04150 0.04133 -2.69625 D45 -0.03713 -0.00006 0.00000 0.03500 0.03496 -0.00217 D46 -1.35008 -0.00046 0.00000 0.02364 0.02370 -1.32638 D47 -0.03550 0.00014 0.00000 0.04140 0.04136 0.00587 D48 2.66495 0.00008 0.00000 0.03491 0.03499 2.69994 D49 -0.14246 0.00029 0.00000 0.03256 0.03269 -0.10977 D50 1.98423 0.00050 0.00000 0.00177 0.00155 1.98578 D51 -1.57867 0.00041 0.00000 -0.00405 -0.00411 -1.58278 Item Value Threshold Converged? Maximum Force 0.004138 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.098487 0.001800 NO RMS Displacement 0.022731 0.001200 NO Predicted change in Energy=-1.361777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663368 0.623498 1.275232 2 1 0 -1.576665 0.701580 0.666123 3 1 0 -0.570565 1.380549 2.066183 4 6 0 0.035153 -0.564274 1.368637 5 1 0 0.676525 -0.752814 2.244510 6 6 0 0.115706 -1.441902 0.284433 7 1 0 0.817161 -2.289244 0.347635 8 6 0 -0.500157 -1.152744 -0.918632 9 1 0 -1.460330 -0.614634 -0.953963 10 1 0 -0.280708 -1.760057 -1.807758 11 6 0 0.412301 1.531404 -0.314941 12 1 0 1.282101 1.679781 0.341211 13 1 0 -0.309528 2.361299 -0.334128 14 6 0 0.494092 0.659465 -1.384932 15 1 0 -0.158946 0.798455 -2.258628 16 1 0 1.429207 0.115609 -1.581577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100556 0.000000 3 H 1.098792 1.852945 0.000000 4 C 1.381108 2.166535 2.153091 0.000000 5 H 2.151522 3.111821 2.477553 1.101843 0.000000 6 C 2.419611 2.757594 3.407614 1.397218 2.152036 7 H 3.396538 3.844069 4.283290 2.151628 2.445103 8 C 2.827493 2.666240 3.915566 2.421664 3.398528 9 H 2.671597 2.090606 3.727428 2.762875 3.849087 10 H 3.915685 3.722801 4.995482 3.408687 4.283889 11 C 2.123678 2.367928 2.580414 2.714507 3.440677 12 H 2.402703 3.038913 2.549008 2.765189 3.147505 13 H 2.394827 2.315341 2.606052 3.402527 4.161655 14 C 2.901289 2.914899 3.682887 3.048001 3.898802 15 H 3.573964 3.251689 4.383179 3.879660 4.835566 16 H 3.577454 3.798787 4.348024 3.333076 3.994950 6 7 8 9 10 6 C 0.000000 7 H 1.101827 0.000000 8 C 1.382124 2.151835 0.000000 9 H 2.168383 3.112145 1.101246 0.000000 10 H 2.153051 2.476101 1.098877 1.852691 0.000000 11 C 3.047584 3.898753 2.898565 2.919003 3.680011 12 H 3.332958 3.996170 3.575871 3.802992 4.346599 13 H 3.876568 4.833403 3.567420 3.250341 4.376984 14 C 2.710295 3.435266 2.118978 2.372514 2.575496 15 H 3.400264 4.156836 2.391484 2.322191 2.600787 16 H 2.762810 3.143212 2.402220 3.045747 2.548154 11 12 13 14 15 11 C 0.000000 12 H 1.099593 0.000000 13 H 1.100059 1.858449 0.000000 14 C 1.382696 2.154432 2.155512 0.000000 15 H 2.154404 3.100406 2.483718 1.099600 0.000000 16 H 2.154748 2.483020 3.102008 1.099495 1.856585 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 0.402590 1.409909 0.512226 2 1 0 0.101865 1.043228 1.505368 3 1 0 0.302841 2.495111 0.371768 4 6 0 1.263692 0.684719 -0.287814 5 1 0 1.857216 1.201130 -1.059245 6 6 0 1.246069 -0.712387 -0.287098 7 1 0 1.827175 -1.243788 -1.057781 8 6 0 0.367190 -1.417362 0.513432 9 1 0 0.079829 -1.047256 1.510021 10 1 0 0.243220 -2.500015 0.371925 11 6 0 -1.450471 0.707166 -0.250877 12 1 0 -1.287115 1.256879 -1.189085 13 1 0 -1.987604 1.262390 0.532286 14 6 0 -1.463759 -0.675465 -0.252912 15 1 0 -2.016200 -1.221154 0.525647 16 1 0 -1.313092 -1.226003 -1.192644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774701 3.8545579 2.4535738 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 142.1930480517 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.001058 -0.000135 -0.014433 Ang= 1.66 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) = 0.111657365572 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 -0.000263707 0.000214203 0.000327394 2 1 -0.000175427 0.000130224 0.000035269 3 1 -0.000010599 -0.000001023 -0.000009137 4 6 0.000051374 0.000352083 0.000426812 5 1 -0.000000198 -0.000000814 0.000005457 6 6 -0.000209613 -0.000569420 -0.001053935 7 1 0.000067878 0.000010762 -0.000061775 8 6 -0.000169587 -0.000483648 0.000623087 9 1 0.000450982 0.000047012 -0.000053753 10 1 0.000012772 0.000010981 -0.000017309 11 6 0.000365969 -0.000281611 -0.000443172 12 1 -0.000040288 0.000039399 0.000031444 13 1 -0.000044020 -0.000060069 0.000026628 14 6 0.000276111 0.000751111 0.000300890 15 1 -0.000436388 -0.000046556 -0.000252871 16 1 0.000124742 -0.000112635 0.000114969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053935 RMS 0.000301975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848776 RMS 0.000139649 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06803 0.00226 0.00845 0.00953 0.01397 Eigenvalues --- 0.01559 0.01736 0.01875 0.02106 0.02338 Eigenvalues --- 0.02526 0.02700 0.02832 0.03246 0.04173 Eigenvalues --- 0.04539 0.05168 0.05230 0.05964 0.06851 Eigenvalues --- 0.07249 0.07945 0.08433 0.08738 0.10578 Eigenvalues --- 0.10983 0.11409 0.15534 0.25677 0.28995 Eigenvalues --- 0.32597 0.36827 0.37256 0.38640 0.40944 Eigenvalues --- 0.41028 0.41328 0.41718 0.42699 0.67021 Eigenvalues --- 0.67491 0.76528 Eigenvectors required to have negative eigenvalues: D44 A7 A3 A22 A28 1 0.25870 -0.25329 0.24799 0.23811 -0.23673 D43 D5 D4 D42 D48 1 0.23151 0.23114 0.22157 -0.20961 -0.19136 RFO step: Lambda0=4.335960900D-06 Lambda=-1.05574889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236376 RMS(Int)= 0.00000532 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07975 0.00002 0.00000 0.00063 0.00063 2.08038 R2 2.07642 -0.00001 0.00000 0.00018 0.00018 2.07659 R3 2.60992 0.00029 0.00000 0.00156 0.00156 2.61148 R4 4.54045 0.00012 0.00000 -0.00068 -0.00068 4.53977 R5 4.47474 0.00018 0.00000 0.00094 0.00094 4.47568 R6 2.08218 0.00000 0.00000 -0.00003 -0.00003 2.08215 R7 2.64036 0.00085 0.00000 0.00020 0.00020 2.64056 R8 2.08215 0.00003 0.00000 0.00004 0.00004 2.08219 R9 2.61184 -0.00057 0.00000 -0.00077 -0.00077 2.61106 R10 2.08105 -0.00015 0.00000 -0.00113 -0.00112 2.07993 R11 2.07658 0.00001 0.00000 0.00000 0.00000 2.07657 R12 4.53954 0.00015 0.00000 0.00123 0.00123 4.54077 R13 4.48340 0.00001 0.00000 -0.00429 -0.00429 4.47911 R14 4.38831 0.00001 0.00000 -0.01006 -0.01005 4.37825 R15 2.07793 -0.00003 0.00000 -0.00003 -0.00003 2.07790 R16 2.07881 -0.00002 0.00000 0.00035 0.00035 2.07916 R17 2.61292 -0.00028 0.00000 0.00027 0.00027 2.61319 R18 2.07794 0.00040 0.00000 0.00134 0.00134 2.07929 R19 2.07774 0.00017 0.00000 0.00043 0.00042 2.07817 A1 2.00381 -0.00003 0.00000 -0.00108 -0.00109 2.00272 A2 2.11549 -0.00001 0.00000 0.00046 0.00045 2.11595 A3 2.01041 -0.00003 0.00000 0.00507 0.00507 2.01548 A4 2.09571 0.00006 0.00000 -0.00135 -0.00135 2.09436 A5 1.47922 0.00005 0.00000 0.00059 0.00059 1.47981 A6 1.56565 -0.00007 0.00000 -0.00094 -0.00094 1.56470 A7 1.11199 0.00002 0.00000 -0.00511 -0.00511 1.10688 A8 2.08900 -0.00005 0.00000 -0.00084 -0.00084 2.08816 A9 2.11399 0.00009 0.00000 0.00115 0.00115 2.11514 A10 2.06666 -0.00005 0.00000 -0.00034 -0.00033 2.06633 A11 2.06604 0.00008 0.00000 0.00040 0.00040 2.06644 A12 2.11571 -0.00008 0.00000 -0.00067 -0.00067 2.11504 A13 2.08805 0.00000 0.00000 0.00011 0.00011 2.08817 A14 2.11609 0.00007 0.00000 0.00065 0.00065 2.11674 A15 2.09403 -0.00004 0.00000 0.00038 0.00038 2.09441 A16 1.56360 0.00001 0.00000 0.00108 0.00107 1.56467 A17 2.00228 -0.00001 0.00000 0.00000 0.00000 2.00227 A18 2.01908 -0.00014 0.00000 -0.00404 -0.00404 2.01505 A19 1.47878 0.00006 0.00000 0.00041 0.00041 1.47919 A20 1.10402 0.00021 0.00000 0.00351 0.00351 1.10753 A21 1.39667 0.00026 0.00000 0.00548 0.00549 1.40215 A22 2.05385 -0.00005 0.00000 0.00451 0.00451 2.05836 A23 1.28746 -0.00011 0.00000 0.00010 0.00010 1.28756 A24 1.72066 0.00011 0.00000 -0.00014 -0.00015 1.72052 A25 2.01269 0.00003 0.00000 -0.00051 -0.00052 2.01218 A26 2.09448 -0.00001 0.00000 -0.00019 -0.00020 2.09428 A27 2.09561 0.00000 0.00000 -0.00147 -0.00148 2.09414 A28 1.08395 0.00005 0.00000 -0.00442 -0.00442 1.07953 A29 1.72071 0.00014 0.00000 0.00171 0.00171 1.72242 A30 2.05722 -0.00021 0.00000 -0.00129 -0.00129 2.05593 A31 2.09442 -0.00002 0.00000 -0.00023 -0.00023 2.09419 A32 2.09513 0.00001 0.00000 -0.00076 -0.00076 2.09437 A33 2.01033 0.00005 0.00000 0.00214 0.00214 2.01247 A34 1.08006 0.00015 0.00000 0.00116 0.00116 1.08122 D1 1.78334 0.00005 0.00000 0.00278 0.00278 1.78612 D2 -1.74652 0.00014 0.00000 -0.00291 -0.00291 -1.74943 D3 0.10627 0.00002 0.00000 0.00001 0.00002 0.10629 D4 -2.72181 -0.00005 0.00000 0.00473 0.00473 -2.71708 D5 0.59856 -0.00002 0.00000 0.00493 0.00493 0.60349 D6 0.01142 0.00003 0.00000 -0.00117 -0.00117 0.01025 D7 -2.95140 0.00006 0.00000 -0.00097 -0.00097 -2.95237 D8 1.47334 0.00004 0.00000 -0.00094 -0.00094 1.47240 D9 -1.48948 0.00007 0.00000 -0.00074 -0.00074 -1.49023 D10 -0.23385 -0.00006 0.00000 -0.00004 -0.00004 -0.23390 D11 -2.24080 -0.00005 0.00000 0.00028 0.00028 -2.24052 D12 1.94368 -0.00011 0.00000 0.00157 0.00157 1.94525 D13 -0.23911 -0.00006 0.00000 0.00000 0.00000 -0.23911 D14 -2.16775 -0.00004 0.00000 0.00106 0.00106 -2.16669 D15 2.03964 -0.00002 0.00000 0.00256 0.00256 2.04220 D16 2.96583 -0.00007 0.00000 -0.00220 -0.00220 2.96363 D17 0.00000 0.00000 0.00000 -0.00122 -0.00122 -0.00122 D18 0.00079 -0.00003 0.00000 -0.00195 -0.00195 -0.00116 D19 -2.96505 0.00004 0.00000 -0.00097 -0.00097 -2.96602 D20 -0.60556 0.00002 0.00000 0.00236 0.00236 -0.60319 D21 2.95216 -0.00005 0.00000 -0.00051 -0.00051 2.95165 D22 1.49182 -0.00012 0.00000 -0.00159 -0.00159 1.49024 D23 2.71398 0.00008 0.00000 0.00333 0.00333 2.71731 D24 -0.01149 0.00002 0.00000 0.00045 0.00045 -0.01104 D25 -1.47183 -0.00006 0.00000 -0.00062 -0.00062 -1.47245 D26 1.75095 -0.00004 0.00000 -0.00259 -0.00259 1.74836 D27 2.14376 0.00000 0.00000 -0.00343 -0.00343 2.14033 D28 -1.78636 0.00001 0.00000 0.00022 0.00022 -1.78614 D29 -1.39355 0.00005 0.00000 -0.00062 -0.00062 -1.39417 D30 -0.10616 0.00000 0.00000 -0.00136 -0.00136 -0.10752 D31 0.28665 0.00005 0.00000 -0.00220 -0.00220 0.28445 D32 -1.94622 -0.00007 0.00000 0.00298 0.00298 -1.94324 D33 0.23362 -0.00002 0.00000 0.00304 0.00304 0.23666 D34 2.23970 -0.00002 0.00000 0.00275 0.00275 2.24244 D35 -2.04359 -0.00002 0.00000 0.00385 0.00385 -2.03974 D36 0.23825 -0.00003 0.00000 0.00343 0.00343 0.24168 D37 0.11028 0.00002 0.00000 0.00003 0.00003 0.11030 D38 1.57982 -0.00012 0.00000 0.00180 0.00180 1.58162 D39 -1.98131 -0.00008 0.00000 -0.00394 -0.00394 -1.98526 D40 0.00280 -0.00015 0.00000 -0.00406 -0.00407 -0.00127 D41 1.33505 -0.00011 0.00000 -0.00679 -0.00679 1.32826 D42 -2.25406 0.00001 0.00000 -0.00332 -0.00332 -2.25739 D43 2.25469 -0.00013 0.00000 0.00169 0.00169 2.25638 D44 -2.69625 -0.00010 0.00000 -0.00103 -0.00103 -2.69728 D45 -0.00217 0.00003 0.00000 0.00243 0.00243 0.00025 D46 -1.32638 -0.00009 0.00000 -0.00408 -0.00408 -1.33046 D47 0.00587 -0.00005 0.00000 -0.00680 -0.00680 -0.00094 D48 2.69994 0.00007 0.00000 -0.00334 -0.00334 2.69660 D49 -0.10977 0.00002 0.00000 -0.00159 -0.00159 -0.11136 D50 1.98578 0.00003 0.00000 -0.00101 -0.00101 1.98477 D51 -1.58278 0.00013 0.00000 0.00175 0.00175 -1.58102 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.010464 0.001800 NO RMS Displacement 0.002363 0.001200 NO Predicted change in Energy=-3.109924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663496 0.625423 1.272397 2 1 0 -1.579052 0.703204 0.666045 3 1 0 -0.570544 1.381653 2.064247 4 6 0 0.034379 -0.563581 1.367170 5 1 0 0.674712 -0.751235 2.243969 6 6 0 0.116084 -1.442970 0.284344 7 1 0 0.818477 -2.289482 0.348579 8 6 0 -0.499249 -1.155319 -0.918885 9 1 0 -1.457941 -0.615901 -0.955907 10 1 0 -0.279212 -1.762965 -1.807635 11 6 0 0.413247 1.529931 -0.312069 12 1 0 1.285069 1.677901 0.341460 13 1 0 -0.306661 2.361749 -0.330835 14 6 0 0.492794 0.660452 -1.384414 15 1 0 -0.164483 0.800222 -2.255697 16 1 0 1.427857 0.116889 -1.583363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100888 0.000000 3 H 1.098886 1.852660 0.000000 4 C 1.381934 2.167828 2.153087 0.000000 5 H 2.151730 3.112023 2.476322 1.101825 0.000000 6 C 2.421207 2.761384 3.408519 1.397323 2.151905 7 H 3.397993 3.847739 4.283705 2.151992 2.445277 8 C 2.828380 2.670596 3.916680 2.420941 3.397810 9 H 2.671585 2.094143 3.728140 2.761601 3.847822 10 H 3.916461 3.727018 4.996495 3.408262 4.283581 11 C 2.118501 2.368426 2.576181 2.710383 3.435901 12 H 2.402344 3.042791 2.549325 2.764153 3.145278 13 H 2.390086 2.315927 2.601277 3.399571 4.157328 14 C 2.897737 2.915262 3.680228 3.046246 3.897579 15 H 3.567494 3.247614 4.377770 3.876167 4.833039 16 H 3.575993 3.800671 4.347217 3.333236 3.996166 6 7 8 9 10 6 C 0.000000 7 H 1.101846 0.000000 8 C 1.381715 2.151555 0.000000 9 H 2.167906 3.112014 1.100651 0.000000 10 H 2.152913 2.476166 1.098875 1.852187 0.000000 11 C 3.046663 3.897253 2.900249 2.918984 3.682307 12 H 3.333110 3.994732 3.577624 3.803786 4.348004 13 H 3.877247 4.833372 3.571087 3.253085 4.381205 14 C 2.711281 3.436778 2.120823 2.370245 2.578383 15 H 3.400358 4.158694 2.392337 2.316871 2.604582 16 H 2.764460 3.145531 2.402870 3.042780 2.549164 11 12 13 14 15 11 C 0.000000 12 H 1.099576 0.000000 13 H 1.100246 1.858288 0.000000 14 C 1.382840 2.154424 2.154894 0.000000 15 H 2.154980 3.101088 2.482675 1.100311 0.000000 16 H 2.154602 2.482356 3.101093 1.099720 1.858635 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 0.373148 1.416309 0.512972 2 1 0 0.081456 1.046193 1.507900 3 1 0 0.254509 2.499664 0.372196 4 6 0 1.249462 0.707536 -0.286689 5 1 0 1.833415 1.236200 -1.057099 6 6 0 1.259730 -0.689749 -0.287487 7 1 0 1.850462 -1.209017 -1.059149 8 6 0 0.394987 -1.411987 0.512343 9 1 0 0.098489 -1.047881 1.507806 10 1 0 0.291479 -2.496694 0.370138 11 6 0 -1.460581 0.681686 -0.252412 12 1 0 -1.308955 1.231936 -1.192253 13 1 0 -2.009476 1.228268 0.528936 14 6 0 -1.451292 -0.701122 -0.251738 15 1 0 -1.992080 -1.254346 0.530678 16 1 0 -1.292030 -1.250362 -1.191076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759456 3.8585572 2.4546341 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 142.2009139545 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000123 0.000097 -0.009252 Ang= -1.06 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) = 0.111655077797 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 -0.000053502 -0.000158969 0.000053651 2 1 0.000053770 0.000010305 0.000052957 3 1 0.000011488 0.000008105 -0.000017163 4 6 -0.000058513 0.000219217 0.000234029 5 1 0.000015063 0.000012296 0.000013342 6 6 -0.000029100 -0.000136322 -0.000159856 7 1 -0.000001463 -0.000010731 0.000009113 8 6 0.000043429 -0.000072830 -0.000087669 9 1 -0.000009476 0.000078483 0.000016590 10 1 0.000032329 0.000018397 -0.000017740 11 6 -0.000007745 0.000037734 -0.000139400 12 1 0.000015846 0.000015670 0.000057820 13 1 0.000010432 0.000003175 0.000012488 14 6 0.000019250 0.000038103 -0.000087212 15 1 0.000049646 -0.000069274 0.000073810 16 1 -0.000091453 0.000006642 -0.000014762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234029 RMS 0.000074748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266119 RMS 0.000037819 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06193 0.00170 0.00713 0.00958 0.01355 Eigenvalues --- 0.01598 0.01732 0.01874 0.02110 0.02351 Eigenvalues --- 0.02520 0.02701 0.02823 0.03312 0.04181 Eigenvalues --- 0.04540 0.05165 0.05268 0.05975 0.06844 Eigenvalues --- 0.07258 0.07890 0.08284 0.08731 0.10563 Eigenvalues --- 0.10981 0.11405 0.15624 0.25760 0.28968 Eigenvalues --- 0.32648 0.36825 0.37235 0.38691 0.40950 Eigenvalues --- 0.41033 0.41328 0.41721 0.42709 0.67101 Eigenvalues --- 0.67491 0.76548 Eigenvectors required to have negative eigenvalues: D44 A7 A3 D43 A28 1 -0.26722 0.24384 -0.23963 -0.22970 0.22873 A22 D5 D4 D42 D20 1 -0.22812 -0.22726 -0.21720 0.20661 0.19784 RFO step: Lambda0=3.361725802D-07 Lambda=-9.47071958D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065411 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08038 -0.00004 0.00000 -0.00019 -0.00019 2.08019 R2 2.07659 -0.00001 0.00000 0.00006 0.00006 2.07665 R3 2.61148 -0.00010 0.00000 -0.00006 -0.00006 2.61141 R4 4.53977 0.00005 0.00000 -0.00028 -0.00028 4.53949 R5 4.47568 0.00003 0.00000 -0.00019 -0.00019 4.47549 R6 2.08215 0.00002 0.00000 0.00000 0.00000 2.08214 R7 2.64056 0.00027 0.00000 0.00043 0.00043 2.64099 R8 2.08219 0.00001 0.00000 0.00000 0.00000 2.08219 R9 2.61106 0.00006 0.00000 0.00016 0.00016 2.61122 R10 2.07993 0.00004 0.00000 0.00032 0.00032 2.08025 R11 2.07657 0.00001 0.00000 -0.00005 -0.00005 2.07653 R12 4.54077 -0.00002 0.00000 -0.00087 -0.00087 4.53990 R13 4.47911 0.00000 0.00000 -0.00205 -0.00205 4.47706 R14 4.37825 -0.00003 0.00000 -0.00236 -0.00236 4.37589 R15 2.07790 0.00005 0.00000 0.00024 0.00024 2.07814 R16 2.07916 0.00000 0.00000 0.00001 0.00001 2.07918 R17 2.61319 0.00003 0.00000 0.00022 0.00022 2.61341 R18 2.07929 -0.00009 0.00000 -0.00032 -0.00032 2.07897 R19 2.07817 -0.00005 0.00000 -0.00019 -0.00019 2.07798 A1 2.00272 -0.00001 0.00000 -0.00008 -0.00008 2.00264 A2 2.11595 0.00002 0.00000 -0.00008 -0.00008 2.11586 A3 2.01548 -0.00004 0.00000 0.00051 0.00051 2.01599 A4 2.09436 0.00000 0.00000 -0.00012 -0.00012 2.09424 A5 1.47981 0.00000 0.00000 -0.00042 -0.00042 1.47938 A6 1.56470 0.00002 0.00000 0.00055 0.00055 1.56525 A7 1.10688 0.00006 0.00000 -0.00040 -0.00040 1.10648 A8 2.08816 0.00001 0.00000 0.00020 0.00020 2.08837 A9 2.11514 -0.00004 0.00000 -0.00041 -0.00041 2.11473 A10 2.06633 0.00003 0.00000 0.00016 0.00016 2.06649 A11 2.06644 -0.00002 0.00000 -0.00016 -0.00016 2.06628 A12 2.11504 0.00002 0.00000 0.00005 0.00005 2.11509 A13 2.08817 -0.00001 0.00000 0.00011 0.00011 2.08828 A14 2.11674 -0.00004 0.00000 -0.00096 -0.00096 2.11578 A15 2.09441 0.00002 0.00000 0.00020 0.00020 2.09461 A16 1.56467 0.00004 0.00000 0.00158 0.00158 1.56625 A17 2.00227 0.00002 0.00000 0.00081 0.00081 2.00308 A18 2.01505 -0.00003 0.00000 -0.00055 -0.00055 2.01449 A19 1.47919 -0.00001 0.00000 -0.00116 -0.00116 1.47803 A20 1.10753 0.00001 0.00000 0.00023 0.00023 1.10776 A21 1.40215 -0.00002 0.00000 0.00015 0.00015 1.40230 A22 2.05836 -0.00007 0.00000 0.00025 0.00025 2.05861 A23 1.28756 0.00001 0.00000 0.00060 0.00060 1.28816 A24 1.72052 0.00004 0.00000 0.00005 0.00005 1.72057 A25 2.01218 -0.00002 0.00000 -0.00037 -0.00037 2.01181 A26 2.09428 0.00003 0.00000 0.00003 0.00003 2.09431 A27 2.09414 0.00000 0.00000 -0.00007 -0.00007 2.09407 A28 1.07953 0.00005 0.00000 -0.00036 -0.00036 1.07916 A29 1.72242 -0.00001 0.00000 -0.00026 -0.00026 1.72216 A30 2.05593 0.00000 0.00000 0.00047 0.00047 2.05640 A31 2.09419 0.00003 0.00000 0.00029 0.00029 2.09448 A32 2.09437 0.00001 0.00000 0.00056 0.00056 2.09494 A33 2.01247 -0.00004 0.00000 -0.00091 -0.00091 2.01156 A34 1.08122 0.00002 0.00000 -0.00027 -0.00027 1.08095 D1 1.78612 -0.00002 0.00000 -0.00025 -0.00025 1.78587 D2 -1.74943 0.00000 0.00000 -0.00103 -0.00103 -1.75046 D3 0.10629 0.00001 0.00000 0.00005 0.00005 0.10634 D4 -2.71708 0.00000 0.00000 0.00075 0.00075 -2.71632 D5 0.60349 0.00001 0.00000 0.00106 0.00106 0.60455 D6 0.01025 0.00001 0.00000 -0.00006 -0.00006 0.01019 D7 -2.95237 0.00002 0.00000 0.00024 0.00024 -2.95212 D8 1.47240 0.00002 0.00000 -0.00022 -0.00022 1.47217 D9 -1.49023 0.00004 0.00000 0.00008 0.00008 -1.49014 D10 -0.23390 -0.00001 0.00000 -0.00007 -0.00007 -0.23397 D11 -2.24052 0.00000 0.00000 0.00016 0.00016 -2.24036 D12 1.94525 0.00001 0.00000 0.00032 0.00032 1.94557 D13 -0.23911 -0.00001 0.00000 -0.00004 -0.00004 -0.23916 D14 -2.16669 0.00000 0.00000 0.00013 0.00013 -2.16656 D15 2.04220 0.00001 0.00000 0.00020 0.00020 2.04240 D16 2.96363 0.00000 0.00000 0.00077 0.00077 2.96441 D17 -0.00122 0.00002 0.00000 0.00075 0.00075 -0.00047 D18 -0.00116 0.00002 0.00000 0.00107 0.00107 -0.00010 D19 -2.96602 0.00003 0.00000 0.00104 0.00104 -2.96498 D20 -0.60319 0.00000 0.00000 -0.00090 -0.00090 -0.60409 D21 2.95165 -0.00002 0.00000 -0.00123 -0.00123 2.95042 D22 1.49024 -0.00002 0.00000 -0.00079 -0.00079 1.48944 D23 2.71731 0.00001 0.00000 -0.00090 -0.00089 2.71641 D24 -0.01104 0.00000 0.00000 -0.00123 -0.00123 -0.01227 D25 -1.47245 -0.00001 0.00000 -0.00079 -0.00079 -1.47324 D26 1.74836 0.00001 0.00000 0.00081 0.00081 1.74917 D27 2.14033 0.00001 0.00000 0.00108 0.00108 2.14140 D28 -1.78614 0.00002 0.00000 0.00102 0.00102 -1.78512 D29 -1.39417 0.00002 0.00000 0.00128 0.00129 -1.39289 D30 -0.10752 0.00000 0.00000 -0.00025 -0.00025 -0.10778 D31 0.28445 0.00000 0.00000 0.00001 0.00001 0.28446 D32 -1.94324 0.00002 0.00000 0.00092 0.00092 -1.94232 D33 0.23666 -0.00001 0.00000 0.00054 0.00054 0.23720 D34 2.24244 0.00001 0.00000 0.00082 0.00082 2.24326 D35 -2.03974 -0.00001 0.00000 -0.00015 -0.00015 -2.03989 D36 0.24168 0.00000 0.00000 0.00068 0.00068 0.24237 D37 0.11030 0.00000 0.00000 0.00002 0.00002 0.11032 D38 1.58162 -0.00003 0.00000 0.00067 0.00067 1.58229 D39 -1.98526 -0.00001 0.00000 -0.00033 -0.00033 -1.98559 D40 -0.00127 0.00004 0.00000 -0.00009 -0.00009 -0.00135 D41 1.32826 0.00002 0.00000 -0.00050 -0.00050 1.32776 D42 -2.25739 0.00003 0.00000 -0.00087 -0.00087 -2.25825 D43 2.25638 -0.00001 0.00000 0.00031 0.00031 2.25669 D44 -2.69728 -0.00002 0.00000 -0.00010 -0.00010 -2.69738 D45 0.00025 -0.00001 0.00000 -0.00047 -0.00047 -0.00021 D46 -1.33046 0.00000 0.00000 -0.00081 -0.00081 -1.33127 D47 -0.00094 -0.00001 0.00000 -0.00122 -0.00122 -0.00216 D48 2.69660 0.00000 0.00000 -0.00158 -0.00158 2.69501 D49 -0.11136 0.00000 0.00000 -0.00038 -0.00038 -0.11174 D50 1.98477 -0.00001 0.00000 0.00022 0.00022 1.98499 D51 -1.58102 0.00002 0.00000 0.00014 0.00014 -1.58088 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002720 0.001800 NO RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-3.055042D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663272 0.625362 1.272187 2 1 0 -1.579051 0.702827 0.666316 3 1 0 -0.570128 1.381883 2.063780 4 6 0 0.034236 -0.563765 1.367615 5 1 0 0.674494 -0.751363 2.244478 6 6 0 0.115774 -1.443338 0.284634 7 1 0 0.817331 -2.290498 0.349450 8 6 0 -0.498539 -1.155087 -0.919070 9 1 0 -1.457260 -0.615342 -0.955636 10 1 0 -0.277773 -1.762090 -1.808049 11 6 0 0.412952 1.529786 -0.311963 12 1 0 1.285057 1.678015 0.341342 13 1 0 -0.306579 2.361937 -0.330817 14 6 0 0.492421 0.660454 -1.384585 15 1 0 -0.165087 0.799792 -2.255549 16 1 0 1.427404 0.117398 -1.584729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100787 0.000000 3 H 1.098917 1.852553 0.000000 4 C 1.381900 2.167665 2.153009 0.000000 5 H 2.151823 3.111870 2.476383 1.101823 0.000000 6 C 2.421094 2.761184 3.408474 1.397550 2.152205 7 H 3.397922 3.847473 4.283731 2.152093 2.445500 8 C 2.828206 2.670731 3.916470 2.421248 3.398093 9 H 2.670760 2.093593 3.727303 2.761289 3.847546 10 H 3.916171 3.727147 4.996109 3.408545 4.283849 11 C 2.117965 2.368327 2.575360 2.710603 3.436195 12 H 2.402194 3.042978 2.548764 2.764665 3.145885 13 H 2.390093 2.316486 2.600781 3.400082 4.157798 14 C 2.897464 2.915302 3.679768 3.046843 3.898266 15 H 3.567007 3.247460 4.377156 3.876382 4.833345 16 H 3.576441 3.801145 4.347491 3.334852 3.998056 6 7 8 9 10 6 C 0.000000 7 H 1.101845 0.000000 8 C 1.381800 2.151700 0.000000 9 H 2.167552 3.111778 1.100822 0.000000 10 H 2.153092 2.476544 1.098851 1.852789 0.000000 11 C 3.046918 3.898148 2.899645 2.917805 3.681280 12 H 3.333659 3.995989 3.577195 3.802886 4.347027 13 H 3.877793 4.834365 3.571043 3.252485 4.380713 14 C 2.711843 3.438104 2.120116 2.369158 2.577060 15 H 3.400448 4.159454 2.391426 2.315619 2.603113 16 H 2.766006 3.148206 2.402410 3.042031 2.547543 11 12 13 14 15 11 C 0.000000 12 H 1.099703 0.000000 13 H 1.100253 1.858185 0.000000 14 C 1.382957 2.154652 2.154965 0.000000 15 H 2.155121 3.101296 2.482924 1.100141 0.000000 16 H 2.154968 2.483051 3.101121 1.099619 1.857872 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 0.375357 1.415484 0.512739 2 1 0 0.083380 1.046143 1.507761 3 1 0 0.258244 2.499006 0.371731 4 6 0 1.251138 0.705564 -0.286428 5 1 0 1.836187 1.233230 -1.056688 6 6 0 1.259016 -0.691964 -0.286953 7 1 0 1.849977 -1.212231 -1.057765 8 6 0 0.391925 -1.412673 0.511859 9 1 0 0.095894 -1.047412 1.507228 10 1 0 0.285786 -2.497026 0.369077 11 6 0 -1.459168 0.684260 -0.252510 12 1 0 -1.306761 1.234146 -1.192587 13 1 0 -2.007631 1.231983 0.528352 14 6 0 -1.452588 -0.698681 -0.251607 15 1 0 -1.993948 -1.250901 0.530884 16 1 0 -1.295212 -1.248877 -1.190584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768023 3.8584921 2.4543444 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 142.2014022871 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000093 0.000885 Ang= 0.10 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) = 0.111654869688 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 -0.000018211 0.000080024 0.000025072 2 1 -0.000014314 0.000014495 0.000012544 3 1 0.000002299 0.000002512 -0.000013225 4 6 0.000031954 -0.000137054 -0.000117119 5 1 -0.000008069 -0.000004747 -0.000000520 6 6 0.000062346 0.000020451 0.000158757 7 1 0.000003323 0.000002469 -0.000004124 8 6 -0.000005034 0.000159000 -0.000044306 9 1 0.000030560 -0.000033038 -0.000045173 10 1 -0.000024012 -0.000013844 0.000003042 11 6 0.000021589 0.000020554 0.000019047 12 1 -0.000025098 -0.000006711 -0.000010327 13 1 -0.000008084 -0.000011284 0.000005116 14 6 -0.000023033 -0.000124961 -0.000009662 15 1 -0.000039477 0.000032264 -0.000022456 16 1 0.000013261 -0.000000132 0.000043335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159000 RMS 0.000051445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113853 RMS 0.000021517 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06953 0.00163 0.00738 0.00964 0.01292 Eigenvalues --- 0.01604 0.01683 0.01953 0.02102 0.02327 Eigenvalues --- 0.02512 0.02693 0.02762 0.03288 0.04193 Eigenvalues --- 0.04556 0.05212 0.05719 0.05962 0.06902 Eigenvalues --- 0.07452 0.07892 0.08235 0.08733 0.10553 Eigenvalues --- 0.10985 0.11410 0.15763 0.25849 0.28968 Eigenvalues --- 0.32750 0.36827 0.37394 0.38913 0.40966 Eigenvalues --- 0.41097 0.41328 0.41747 0.42885 0.67135 Eigenvalues --- 0.67520 0.76577 Eigenvectors required to have negative eigenvalues: D44 A7 A3 D5 A28 1 -0.24238 0.24023 -0.23765 -0.23628 0.22188 A22 D43 D4 D42 D48 1 -0.22113 -0.21880 -0.21810 0.21155 0.21138 RFO step: Lambda0=8.774029965D-08 Lambda=-3.12944204D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027252 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 0.00001 0.00000 0.00000 0.00000 2.08019 R2 2.07665 -0.00001 0.00000 -0.00004 -0.00004 2.07661 R3 2.61141 0.00008 0.00000 0.00000 0.00000 2.61141 R4 4.53949 -0.00002 0.00000 -0.00001 -0.00001 4.53948 R5 4.47549 0.00000 0.00000 0.00042 0.00042 4.47591 R6 2.08214 0.00000 0.00000 0.00002 0.00002 2.08216 R7 2.64099 -0.00011 0.00000 -0.00012 -0.00012 2.64087 R8 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R9 2.61122 0.00008 0.00000 0.00007 0.00007 2.61129 R10 2.08025 -0.00003 0.00000 -0.00010 -0.00010 2.08015 R11 2.07653 0.00000 0.00000 0.00004 0.00004 2.07656 R12 4.53990 -0.00003 0.00000 -0.00001 -0.00001 4.53989 R13 4.47706 -0.00003 0.00000 -0.00010 -0.00010 4.47696 R14 4.37589 -0.00002 0.00000 -0.00041 -0.00041 4.37548 R15 2.07814 -0.00002 0.00000 -0.00011 -0.00011 2.07802 R16 2.07918 0.00000 0.00000 -0.00003 -0.00003 2.07914 R17 2.61341 0.00003 0.00000 -0.00014 -0.00014 2.61327 R18 2.07897 0.00005 0.00000 0.00016 0.00016 2.07913 R19 2.07798 0.00000 0.00000 0.00004 0.00004 2.07802 A1 2.00264 -0.00001 0.00000 0.00001 0.00001 2.00265 A2 2.11586 0.00000 0.00000 0.00013 0.00013 2.11600 A3 2.01599 0.00001 0.00000 -0.00040 -0.00040 2.01559 A4 2.09424 0.00001 0.00000 0.00015 0.00015 2.09439 A5 1.47938 0.00000 0.00000 -0.00020 -0.00020 1.47918 A6 1.56525 -0.00002 0.00000 -0.00011 -0.00011 1.56514 A7 1.10648 -0.00001 0.00000 0.00040 0.00040 1.10687 A8 2.08837 -0.00001 0.00000 -0.00012 -0.00012 2.08825 A9 2.11473 0.00002 0.00000 0.00024 0.00024 2.11497 A10 2.06649 -0.00002 0.00000 -0.00011 -0.00011 2.06638 A11 2.06628 0.00000 0.00000 0.00006 0.00006 2.06633 A12 2.11509 0.00000 0.00000 0.00006 0.00006 2.11514 A13 2.08828 0.00000 0.00000 -0.00012 -0.00012 2.08816 A14 2.11578 0.00003 0.00000 0.00044 0.00044 2.11621 A15 2.09461 -0.00001 0.00000 -0.00015 -0.00015 2.09446 A16 1.56625 -0.00002 0.00000 -0.00027 -0.00027 1.56598 A17 2.00308 -0.00002 0.00000 -0.00038 -0.00038 2.00270 A18 2.01449 0.00003 0.00000 0.00021 0.00021 2.01470 A19 1.47803 0.00001 0.00000 0.00026 0.00026 1.47829 A20 1.10776 -0.00002 0.00000 -0.00018 -0.00018 1.10758 A21 1.40230 0.00000 0.00000 -0.00001 -0.00001 1.40229 A22 2.05861 0.00000 0.00000 -0.00064 -0.00064 2.05797 A23 1.28816 -0.00001 0.00000 -0.00044 -0.00044 1.28772 A24 1.72057 0.00001 0.00000 0.00028 0.00028 1.72085 A25 2.01181 0.00001 0.00000 0.00018 0.00018 2.01199 A26 2.09431 -0.00002 0.00000 0.00000 0.00000 2.09431 A27 2.09407 0.00001 0.00000 0.00018 0.00018 2.09425 A28 1.07916 0.00000 0.00000 0.00058 0.00058 1.07974 A29 1.72216 0.00001 0.00000 0.00017 0.00017 1.72234 A30 2.05640 0.00001 0.00000 0.00020 0.00020 2.05660 A31 2.09448 -0.00002 0.00000 -0.00022 -0.00022 2.09425 A32 2.09494 -0.00003 0.00000 -0.00030 -0.00030 2.09464 A33 2.01156 0.00004 0.00000 0.00043 0.00043 2.01199 A34 1.08095 -0.00002 0.00000 -0.00022 -0.00022 1.08072 D1 1.78587 0.00001 0.00000 -0.00029 -0.00029 1.78558 D2 -1.75046 0.00002 0.00000 0.00053 0.00053 -1.74994 D3 0.10634 0.00000 0.00000 0.00016 0.00016 0.10650 D4 -2.71632 0.00000 0.00000 -0.00025 -0.00025 -2.71658 D5 0.60455 0.00001 0.00000 -0.00031 -0.00031 0.60424 D6 0.01019 0.00001 0.00000 0.00058 0.00058 0.01077 D7 -2.95212 0.00002 0.00000 0.00052 0.00052 -2.95160 D8 1.47217 0.00001 0.00000 0.00027 0.00027 1.47244 D9 -1.49014 0.00001 0.00000 0.00021 0.00021 -1.48993 D10 -0.23397 -0.00001 0.00000 -0.00036 -0.00036 -0.23433 D11 -2.24036 0.00000 0.00000 -0.00023 -0.00023 -2.24059 D12 1.94557 -0.00001 0.00000 -0.00040 -0.00040 1.94517 D13 -0.23916 0.00000 0.00000 -0.00034 -0.00034 -0.23949 D14 -2.16656 -0.00001 0.00000 -0.00041 -0.00041 -2.16697 D15 2.04240 -0.00001 0.00000 -0.00053 -0.00053 2.04188 D16 2.96441 0.00000 0.00000 0.00008 0.00007 2.96448 D17 -0.00047 0.00000 0.00000 0.00011 0.00011 -0.00036 D18 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D19 -2.96498 0.00000 0.00000 0.00006 0.00006 -2.96492 D20 -0.60409 -0.00002 0.00000 -0.00012 -0.00012 -0.60421 D21 2.95042 0.00001 0.00000 0.00024 0.00024 2.95066 D22 1.48944 0.00001 0.00000 0.00010 0.00010 1.48954 D23 2.71641 -0.00002 0.00000 -0.00010 -0.00010 2.71631 D24 -0.01227 0.00001 0.00000 0.00027 0.00027 -0.01200 D25 -1.47324 0.00001 0.00000 0.00012 0.00012 -1.47312 D26 1.74917 0.00001 0.00000 0.00010 0.00010 1.74927 D27 2.14140 0.00001 0.00000 0.00006 0.00006 2.14146 D28 -1.78512 -0.00001 0.00000 -0.00020 -0.00020 -1.78532 D29 -1.39289 -0.00001 0.00000 -0.00025 -0.00025 -1.39313 D30 -0.10778 0.00000 0.00000 0.00002 0.00002 -0.10776 D31 0.28446 0.00000 0.00000 -0.00003 -0.00003 0.28443 D32 -1.94232 -0.00002 0.00000 -0.00046 -0.00046 -1.94278 D33 0.23720 0.00000 0.00000 -0.00004 -0.00004 0.23716 D34 2.24326 -0.00001 0.00000 -0.00032 -0.00032 2.24294 D35 -2.03989 0.00002 0.00000 0.00007 0.00007 -2.03982 D36 0.24237 0.00000 0.00000 -0.00005 -0.00005 0.24232 D37 0.11032 0.00000 0.00000 0.00014 0.00014 0.11046 D38 1.58229 0.00000 0.00000 -0.00057 -0.00057 1.58171 D39 -1.98559 0.00000 0.00000 0.00035 0.00035 -1.98524 D40 -0.00135 0.00000 0.00000 0.00041 0.00041 -0.00095 D41 1.32776 0.00001 0.00000 0.00030 0.00030 1.32806 D42 -2.25825 0.00000 0.00000 0.00018 0.00018 -2.25807 D43 2.25669 0.00001 0.00000 -0.00021 -0.00021 2.25648 D44 -2.69738 0.00001 0.00000 -0.00031 -0.00031 -2.69769 D45 -0.00021 0.00000 0.00000 -0.00043 -0.00043 -0.00064 D46 -1.33127 0.00001 0.00000 0.00075 0.00075 -1.33052 D47 -0.00216 0.00001 0.00000 0.00065 0.00065 -0.00151 D48 2.69501 0.00000 0.00000 0.00053 0.00053 2.69554 D49 -0.11174 0.00000 0.00000 0.00002 0.00002 -0.11171 D50 1.98499 0.00000 0.00000 0.00020 0.00020 1.98519 D51 -1.58088 -0.00002 0.00000 -0.00006 -0.00006 -1.58094 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.126068D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0001 ! ! R4 R(1,12) 2.4022 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3683 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3975 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3818 -DE/DX = 0.0001 ! ! R10 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,16) 2.4024 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3692 -DE/DX = 0.0 ! ! R14 R(9,15) 2.3156 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R16 R(11,13) 1.1003 -DE/DX = 0.0 ! ! R17 R(11,14) 1.383 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1001 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2301 -DE/DX = 0.0 ! ! A3 A(2,1,12) 115.5077 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.991 -DE/DX = 0.0 ! ! A5 A(3,1,12) 84.7624 -DE/DX = 0.0 ! ! A6 A(4,1,12) 89.6823 -DE/DX = 0.0 ! ! A7 A(1,2,11) 63.3964 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.6545 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.1653 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.401 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3891 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.1855 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6497 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.2252 -DE/DX = 0.0 ! ! A15 A(6,8,10) 120.0123 -DE/DX = 0.0 ! ! A16 A(6,8,16) 89.7397 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7681 -DE/DX = 0.0 ! ! A18 A(9,8,16) 115.4219 -DE/DX = 0.0 ! ! A19 A(10,8,16) 84.685 -DE/DX = 0.0 ! ! A20 A(8,9,14) 63.4701 -DE/DX = 0.0 ! ! A21 A(8,9,15) 80.3457 -DE/DX = 0.0 ! ! A22 A(2,11,12) 117.9497 -DE/DX = 0.0 ! ! A23 A(2,11,13) 73.8062 -DE/DX = 0.0 ! ! A24 A(2,11,14) 98.5814 -DE/DX = 0.0 ! ! A25 A(12,11,13) 115.2682 -DE/DX = 0.0 ! ! A26 A(12,11,14) 119.995 -DE/DX = 0.0 ! ! A27 A(13,11,14) 119.9814 -DE/DX = 0.0 ! ! A28 A(1,12,11) 61.8316 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6727 -DE/DX = 0.0 ! ! A30 A(9,14,16) 117.823 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.0047 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.0311 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.2538 -DE/DX = 0.0 ! ! A34 A(8,16,14) 61.9336 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 102.3229 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -100.2942 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 6.0928 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.6338 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 34.6379 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.584 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -169.1443 -DE/DX = 0.0 ! ! D8 D(12,1,4,5) 84.3493 -DE/DX = 0.0 ! ! D9 D(12,1,4,6) -85.3789 -DE/DX = 0.0 ! ! D10 D(2,1,12,11) -13.4054 -DE/DX = 0.0 ! ! D11 D(3,1,12,11) -128.3632 -DE/DX = 0.0 ! ! D12 D(4,1,12,11) 111.4729 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -13.7026 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -124.1347 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) 117.021 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.848 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.027 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0055 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.8806 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -34.6118 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 169.0466 -DE/DX = 0.0 ! ! D22 D(4,6,8,16) 85.3389 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 155.6389 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.7028 -DE/DX = 0.0 ! ! D25 D(7,6,8,16) -84.4105 -DE/DX = 0.0 ! ! D26 D(6,8,9,14) 100.2199 -DE/DX = 0.0 ! ! D27 D(6,8,9,15) 122.6933 -DE/DX = 0.0 ! ! D28 D(10,8,9,14) -102.2799 -DE/DX = 0.0 ! ! D29 D(10,8,9,15) -79.8065 -DE/DX = 0.0 ! ! D30 D(16,8,9,14) -6.1751 -DE/DX = 0.0 ! ! D31 D(16,8,9,15) 16.2983 -DE/DX = 0.0 ! ! D32 D(6,8,16,14) -111.2869 -DE/DX = 0.0 ! ! D33 D(9,8,16,14) 13.5908 -DE/DX = 0.0 ! ! D34 D(10,8,16,14) 128.5294 -DE/DX = 0.0 ! ! D35 D(8,9,14,11) -116.8768 -DE/DX = 0.0 ! ! D36 D(8,9,14,16) 13.8865 -DE/DX = 0.0 ! ! D37 D(2,11,12,1) 6.3209 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) 90.6583 -DE/DX = 0.0 ! ! D39 D(14,11,12,1) -113.7658 -DE/DX = 0.0 ! ! D40 D(2,11,14,9) -0.0776 -DE/DX = 0.0 ! ! D41 D(2,11,14,15) 76.0752 -DE/DX = 0.0 ! ! D42 D(2,11,14,16) -129.3884 -DE/DX = 0.0 ! ! D43 D(12,11,14,9) 129.2987 -DE/DX = 0.0 ! ! D44 D(12,11,14,15) -154.5485 -DE/DX = 0.0 ! ! D45 D(12,11,14,16) -0.0121 -DE/DX = 0.0 ! ! D46 D(13,11,14,9) -76.2762 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) -0.1235 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) 154.4129 -DE/DX = 0.0 ! ! D49 D(9,14,16,8) -6.402 -DE/DX = 0.0 ! ! D50 D(11,14,16,8) 113.7317 -DE/DX = 0.0 ! ! D51 D(15,14,16,8) -90.5777 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663272 0.625362 1.272187 2 1 0 -1.579051 0.702827 0.666316 3 1 0 -0.570128 1.381883 2.063780 4 6 0 0.034236 -0.563765 1.367615 5 1 0 0.674494 -0.751363 2.244478 6 6 0 0.115774 -1.443338 0.284634 7 1 0 0.817331 -2.290498 0.349450 8 6 0 -0.498539 -1.155087 -0.919070 9 1 0 -1.457260 -0.615342 -0.955636 10 1 0 -0.277773 -1.762090 -1.808049 11 6 0 0.412952 1.529786 -0.311963 12 1 0 1.285057 1.678015 0.341342 13 1 0 -0.306579 2.361937 -0.330817 14 6 0 0.492421 0.660454 -1.384585 15 1 0 -0.165087 0.799792 -2.255549 16 1 0 1.427404 0.117398 -1.584729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100787 0.000000 3 H 1.098917 1.852553 0.000000 4 C 1.381900 2.167665 2.153009 0.000000 5 H 2.151823 3.111870 2.476383 1.101823 0.000000 6 C 2.421094 2.761184 3.408474 1.397550 2.152205 7 H 3.397922 3.847473 4.283731 2.152093 2.445500 8 C 2.828206 2.670731 3.916470 2.421248 3.398093 9 H 2.670760 2.093593 3.727303 2.761289 3.847546 10 H 3.916171 3.727147 4.996109 3.408545 4.283849 11 C 2.117965 2.368327 2.575360 2.710603 3.436195 12 H 2.402194 3.042978 2.548764 2.764665 3.145885 13 H 2.390093 2.316486 2.600781 3.400082 4.157798 14 C 2.897464 2.915302 3.679768 3.046843 3.898266 15 H 3.567007 3.247460 4.377156 3.876382 4.833345 16 H 3.576441 3.801145 4.347491 3.334852 3.998056 6 7 8 9 10 6 C 0.000000 7 H 1.101845 0.000000 8 C 1.381800 2.151700 0.000000 9 H 2.167552 3.111778 1.100822 0.000000 10 H 2.153092 2.476544 1.098851 1.852789 0.000000 11 C 3.046918 3.898148 2.899645 2.917805 3.681280 12 H 3.333659 3.995989 3.577195 3.802886 4.347027 13 H 3.877793 4.834365 3.571043 3.252485 4.380713 14 C 2.711843 3.438104 2.120116 2.369158 2.577060 15 H 3.400448 4.159454 2.391426 2.315619 2.603113 16 H 2.766006 3.148206 2.402410 3.042031 2.547543 11 12 13 14 15 11 C 0.000000 12 H 1.099703 0.000000 13 H 1.100253 1.858185 0.000000 14 C 1.382957 2.154652 2.154965 0.000000 15 H 2.155121 3.101296 2.482924 1.100141 0.000000 16 H 2.154968 2.483051 3.101121 1.099619 1.857872 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 0.375357 1.415484 0.512739 2 1 0 0.083380 1.046143 1.507761 3 1 0 0.258244 2.499006 0.371731 4 6 0 1.251138 0.705564 -0.286428 5 1 0 1.836187 1.233230 -1.056688 6 6 0 1.259016 -0.691964 -0.286953 7 1 0 1.849977 -1.212231 -1.057765 8 6 0 0.391925 -1.412673 0.511859 9 1 0 0.095894 -1.047412 1.507228 10 1 0 0.285786 -2.497026 0.369077 11 6 0 -1.459168 0.684260 -0.252510 12 1 0 -1.306761 1.234146 -1.192587 13 1 0 -2.007631 1.231983 0.528352 14 6 0 -1.452588 -0.698681 -0.251607 15 1 0 -1.993948 -1.250901 0.530884 16 1 0 -1.295212 -1.248877 -1.190584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768023 3.8584921 2.4543444 ********************************************************************** 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 -- -1.36478 -1.17078 -1.10550 -0.89138 -0.80929 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58397 -0.53125 -0.51042 Alpha occ. eigenvalues -- -0.49730 -0.46894 -0.45567 -0.43860 -0.42474 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02319 0.03376 0.10688 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20521 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168970 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890103 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897641 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165255 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165044 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878557 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169271 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890054 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897557 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211931 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892043 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895373 0.000000 0.000000 0.000000 14 C 0.000000 4.212270 0.000000 0.000000 15 H 0.000000 0.000000 0.895430 0.000000 16 H 0.000000 0.000000 0.000000 0.891996 Mulliken charges: 1 1 C -0.168970 2 H 0.109897 3 H 0.102359 4 C -0.165255 5 H 0.121496 6 C -0.165044 7 H 0.121443 8 C -0.169271 9 H 0.109946 10 H 0.102443 11 C -0.211931 12 H 0.107957 13 H 0.104627 14 C -0.212270 15 H 0.104570 16 H 0.108004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043286 4 C -0.043760 6 C -0.043600 8 C 0.043118 11 C 0.000653 14 C 0.000304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= -0.0020 Z= 0.1265 Tot= 0.5608 N-N= 1.422014022871D+02 E-N=-2.403705310640D+02 KE=-2.140091656458D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RAM1|ZDO|C6H10|SHP13|16-Oct-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-0.6632723794,0.6253622963,1.27218 74626|H,-1.5790514687,0.7028267186,0.6663159056|H,-0.5701278178,1.3818 827843,2.0637803781|C,0.0342355001,-0.563765193,1.3676152102|H,0.67449 43663,-0.751362941,2.2444782294|C,0.1157743848,-1.4433379133,0.2846335 876|H,0.8173314892,-2.2904978686,0.3494497066|C,-0.498538555,-1.155087 2293,-0.9190702131|H,-1.4572602035,-0.615342453,-0.9556356862|H,-0.277 7731469,-1.7620901098,-1.8080492498|C,0.4129523778,1.5297859979,-0.311 9634525|H,1.2850569038,1.6780153099,0.3413422526|H,-0.3065794355,2.361 9369311,-0.3308171004|C,0.4924207739,0.6604537639,-1.3845845968|H,-0.1 650867255,0.7997922682,-2.2555490748|H,1.4274040763,0.1173980079,-1.58 47293091||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116549|RMSD=4.094e- 009|RMSF=5.145e-005|Dipole=-0.0164776,0.1704505,-0.1391264|PG=C01 [X(C 6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 17:18:02 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6632723794,0.6253622963,1.2721874626 H,0,-1.5790514687,0.7028267186,0.6663159056 H,0,-0.5701278178,1.3818827843,2.0637803781 C,0,0.0342355001,-0.563765193,1.3676152102 H,0,0.6744943663,-0.751362941,2.2444782294 C,0,0.1157743848,-1.4433379133,0.2846335876 H,0,0.8173314892,-2.2904978686,0.3494497066 C,0,-0.498538555,-1.1550872293,-0.9190702131 H,0,-1.4572602035,-0.615342453,-0.9556356862 H,0,-0.2777731469,-1.7620901098,-1.8080492498 C,0,0.4129523778,1.5297859979,-0.3119634525 H,0,1.2850569038,1.6780153099,0.3413422526 H,0,-0.3065794355,2.3619369311,-0.3308171004 C,0,0.4924207739,0.6604537639,-1.3845845968 H,0,-0.1650867255,0.7997922682,-2.2555490748 H,0,1.4274040763,0.1173980079,-1.5847293091 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.4022 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3683 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(8,16) 2.4024 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.3692 calculate D2E/DX2 analytically ! ! R14 R(9,15) 2.3156 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.1003 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.383 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1001 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7426 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2301 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 115.5077 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.991 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 84.7624 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 89.6823 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 63.3964 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.6545 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.1653 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.401 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.3891 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1855 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.6497 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.2252 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 120.0123 calculate D2E/DX2 analytically ! ! A16 A(6,8,16) 89.7397 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.7681 calculate D2E/DX2 analytically ! ! A18 A(9,8,16) 115.4219 calculate D2E/DX2 analytically ! ! A19 A(10,8,16) 84.685 calculate D2E/DX2 analytically ! ! A20 A(8,9,14) 63.4701 calculate D2E/DX2 analytically ! ! A21 A(8,9,15) 80.3457 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 117.9497 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 73.8062 calculate D2E/DX2 analytically ! ! A24 A(2,11,14) 98.5814 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 115.2682 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 119.995 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 119.9814 calculate D2E/DX2 analytically ! ! A28 A(1,12,11) 61.8316 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6727 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 117.823 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.0047 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.0311 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.2538 calculate D2E/DX2 analytically ! ! A34 A(8,16,14) 61.9336 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 102.3229 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -100.2942 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 6.0928 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -155.6338 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 34.6379 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.584 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -169.1443 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,5) 84.3493 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,6) -85.3789 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,11) -13.4054 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,11) -128.3632 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,11) 111.4729 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -13.7026 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -124.1347 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) 117.021 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.848 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.027 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0055 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.8806 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -34.6118 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 169.0466 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,16) 85.3389 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 155.6389 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7028 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,16) -84.4105 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,14) 100.2199 calculate D2E/DX2 analytically ! ! D27 D(6,8,9,15) 122.6933 calculate D2E/DX2 analytically ! ! D28 D(10,8,9,14) -102.2799 calculate D2E/DX2 analytically ! ! D29 D(10,8,9,15) -79.8065 calculate D2E/DX2 analytically ! ! D30 D(16,8,9,14) -6.1751 calculate D2E/DX2 analytically ! ! D31 D(16,8,9,15) 16.2983 calculate D2E/DX2 analytically ! ! D32 D(6,8,16,14) -111.2869 calculate D2E/DX2 analytically ! ! D33 D(9,8,16,14) 13.5908 calculate D2E/DX2 analytically ! ! D34 D(10,8,16,14) 128.5294 calculate D2E/DX2 analytically ! ! D35 D(8,9,14,11) -116.8768 calculate D2E/DX2 analytically ! ! D36 D(8,9,14,16) 13.8865 calculate D2E/DX2 analytically ! ! D37 D(2,11,12,1) 6.3209 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) 90.6583 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,1) -113.7658 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,9) -0.0776 calculate D2E/DX2 analytically ! ! D41 D(2,11,14,15) 76.0752 calculate D2E/DX2 analytically ! ! D42 D(2,11,14,16) -129.3884 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,9) 129.2987 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,15) -154.5485 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,16) -0.0121 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,9) -76.2762 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) -0.1235 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 154.4129 calculate D2E/DX2 analytically ! ! D49 D(9,14,16,8) -6.402 calculate D2E/DX2 analytically ! ! D50 D(11,14,16,8) 113.7317 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,8) -90.5777 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 -0.663272 0.625362 1.272187 2 1 0 -1.579051 0.702827 0.666316 3 1 0 -0.570128 1.381883 2.063780 4 6 0 0.034236 -0.563765 1.367615 5 1 0 0.674494 -0.751363 2.244478 6 6 0 0.115774 -1.443338 0.284634 7 1 0 0.817331 -2.290498 0.349450 8 6 0 -0.498539 -1.155087 -0.919070 9 1 0 -1.457260 -0.615342 -0.955636 10 1 0 -0.277773 -1.762090 -1.808049 11 6 0 0.412952 1.529786 -0.311963 12 1 0 1.285057 1.678015 0.341342 13 1 0 -0.306579 2.361937 -0.330817 14 6 0 0.492421 0.660454 -1.384585 15 1 0 -0.165087 0.799792 -2.255549 16 1 0 1.427404 0.117398 -1.584729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100787 0.000000 3 H 1.098917 1.852553 0.000000 4 C 1.381900 2.167665 2.153009 0.000000 5 H 2.151823 3.111870 2.476383 1.101823 0.000000 6 C 2.421094 2.761184 3.408474 1.397550 2.152205 7 H 3.397922 3.847473 4.283731 2.152093 2.445500 8 C 2.828206 2.670731 3.916470 2.421248 3.398093 9 H 2.670760 2.093593 3.727303 2.761289 3.847546 10 H 3.916171 3.727147 4.996109 3.408545 4.283849 11 C 2.117965 2.368327 2.575360 2.710603 3.436195 12 H 2.402194 3.042978 2.548764 2.764665 3.145885 13 H 2.390093 2.316486 2.600781 3.400082 4.157798 14 C 2.897464 2.915302 3.679768 3.046843 3.898266 15 H 3.567007 3.247460 4.377156 3.876382 4.833345 16 H 3.576441 3.801145 4.347491 3.334852 3.998056 6 7 8 9 10 6 C 0.000000 7 H 1.101845 0.000000 8 C 1.381800 2.151700 0.000000 9 H 2.167552 3.111778 1.100822 0.000000 10 H 2.153092 2.476544 1.098851 1.852789 0.000000 11 C 3.046918 3.898148 2.899645 2.917805 3.681280 12 H 3.333659 3.995989 3.577195 3.802886 4.347027 13 H 3.877793 4.834365 3.571043 3.252485 4.380713 14 C 2.711843 3.438104 2.120116 2.369158 2.577060 15 H 3.400448 4.159454 2.391426 2.315619 2.603113 16 H 2.766006 3.148206 2.402410 3.042031 2.547543 11 12 13 14 15 11 C 0.000000 12 H 1.099703 0.000000 13 H 1.100253 1.858185 0.000000 14 C 1.382957 2.154652 2.154965 0.000000 15 H 2.155121 3.101296 2.482924 1.100141 0.000000 16 H 2.154968 2.483051 3.101121 1.099619 1.857872 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 0.375357 1.415484 0.512739 2 1 0 0.083380 1.046143 1.507761 3 1 0 0.258244 2.499006 0.371731 4 6 0 1.251138 0.705564 -0.286428 5 1 0 1.836187 1.233230 -1.056688 6 6 0 1.259016 -0.691964 -0.286953 7 1 0 1.849977 -1.212231 -1.057765 8 6 0 0.391925 -1.412673 0.511859 9 1 0 0.095894 -1.047412 1.507228 10 1 0 0.285786 -2.497026 0.369077 11 6 0 -1.459168 0.684260 -0.252510 12 1 0 -1.306761 1.234146 -1.192587 13 1 0 -2.007631 1.231983 0.528352 14 6 0 -1.452588 -0.698681 -0.251607 15 1 0 -1.993948 -1.250901 0.530884 16 1 0 -1.295212 -1.248877 -1.190584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768023 3.8584921 2.4543444 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 142.2014022871 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: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_Bernymethod_try3.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) = 0.111654869688 A.U. after 2 cycles NFock= 1 Conv=0.63D-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=3.90D+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=5.38D-03 Max=3.73D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.21D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.27D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=3.73D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=6.77D-08 Max=7.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.79D-09 Max=9.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36478 -1.17078 -1.10550 -0.89138 -0.80929 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58397 -0.53125 -0.51042 Alpha occ. eigenvalues -- -0.49730 -0.46894 -0.45567 -0.43860 -0.42474 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02319 0.03376 0.10688 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16978 0.18788 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20521 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168970 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890103 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897641 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165255 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165044 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878557 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169271 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890054 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897557 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.211931 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892043 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895373 0.000000 0.000000 0.000000 14 C 0.000000 4.212270 0.000000 0.000000 15 H 0.000000 0.000000 0.895430 0.000000 16 H 0.000000 0.000000 0.000000 0.891996 Mulliken charges: 1 1 C -0.168970 2 H 0.109897 3 H 0.102359 4 C -0.165255 5 H 0.121496 6 C -0.165044 7 H 0.121443 8 C -0.169271 9 H 0.109946 10 H 0.102443 11 C -0.211931 12 H 0.107957 13 H 0.104627 14 C -0.212270 15 H 0.104570 16 H 0.108004 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043286 4 C -0.043760 6 C -0.043600 8 C 0.043118 11 C 0.000653 14 C 0.000304 APT charges: 1 1 C -0.032468 2 H 0.044811 3 H 0.067305 4 C -0.169282 5 H 0.101612 6 C -0.168570 7 H 0.101479 8 C -0.033117 9 H 0.044927 10 H 0.067329 11 C -0.128928 12 H 0.052330 13 H 0.064627 14 C -0.129028 15 H 0.064496 16 H 0.052438 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079649 4 C -0.067671 6 C -0.067091 8 C 0.079139 11 C -0.011971 14 C -0.012094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= -0.0020 Z= 0.1265 Tot= 0.5608 N-N= 1.422014022871D+02 E-N=-2.403705310616D+02 KE=-2.140091656500D+01 Exact polarizability: 66.779 -0.046 74.353 -8.379 -0.050 41.026 Approx polarizability: 55.364 -0.035 63.262 -7.289 -0.048 28.361 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 --- -956.8407 -2.1136 -0.0552 -0.0036 0.0213 2.4533 Low frequencies --- 5.1432 147.2714 246.6009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3252885 1.4058735 1.2370310 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 -- -956.8407 147.2713 246.6009 Red. masses -- 6.2262 1.9525 4.8603 Frc consts -- 3.3585 0.0250 0.1741 IR Inten -- 5.5977 0.2698 0.3390 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 2 1 -0.27 -0.08 -0.16 -0.10 -0.12 0.02 0.07 0.14 0.02 3 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 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 0.01 0.09 0.11 0.22 0.04 0.09 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 10 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 11 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 12 1 0.22 0.06 0.09 0.22 -0.23 -0.29 0.20 -0.27 -0.02 13 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 14 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.02 -0.23 0.03 15 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 16 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3832 389.9601 422.2458 Red. masses -- 2.8229 2.8268 2.0651 Frc consts -- 0.1234 0.2533 0.2169 IR Inten -- 0.4636 0.0435 2.4995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 3 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.08 0.01 -0.07 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.02 0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 6 6 0.17 0.00 0.09 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 10 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.13 0.02 -0.02 12 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.01 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 15 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 16 1 -0.25 -0.01 0.06 0.05 0.01 0.00 0.20 0.05 0.02 7 8 9 A A A Frequencies -- 505.8797 629.7660 685.4518 Red. masses -- 3.5562 2.0825 1.0991 Frc consts -- 0.5362 0.4866 0.3042 IR Inten -- 0.8430 0.5557 1.3036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 0.02 -0.09 0.48 0.19 0.01 -0.03 0.01 3 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 5 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 0.06 -0.25 0.24 -0.02 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 10 1 0.15 -0.01 0.24 -0.13 0.04 0.31 0.00 0.00 0.05 11 6 0.26 -0.03 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 13 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 14 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 -0.25 -0.04 -0.11 0.03 0.01 0.03 0.38 0.12 0.29 16 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.7357 816.9454 876.2947 Red. masses -- 1.1437 1.2523 1.0229 Frc consts -- 0.3588 0.4924 0.4628 IR Inten -- 20.2982 0.3685 0.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 3 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 4 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.03 -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 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 7 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.03 0.01 0.01 10 1 0.35 -0.11 0.30 -0.44 0.12 -0.30 0.01 0.00 0.02 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 12 1 -0.01 0.01 0.02 0.04 0.01 0.03 -0.09 -0.42 -0.26 13 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 14 6 0.02 0.00 0.02 -0.04 -0.02 -0.02 -0.01 0.00 0.02 15 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.24 -0.42 -0.13 16 1 0.00 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.1901 923.2450 938.3469 Red. masses -- 1.2157 1.1518 1.0719 Frc consts -- 0.6012 0.5785 0.5561 IR Inten -- 2.2903 29.1872 0.9531 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 2 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.03 3 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 7 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.02 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 9 1 0.34 -0.19 0.20 -0.25 0.01 -0.09 0.05 0.00 0.02 10 1 0.32 -0.04 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.15 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 15 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.02 0.23 16 1 -0.28 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.03 -0.14 16 17 18 A A A Frequencies -- 984.3477 992.6332 1046.3913 Red. masses -- 1.4584 1.2841 1.0830 Frc consts -- 0.8326 0.7454 0.6986 IR Inten -- 4.6486 2.4750 1.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 2 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 3 1 -0.15 -0.02 -0.06 -0.27 0.10 0.42 0.27 0.06 0.16 4 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 5 1 0.48 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 6 6 0.11 -0.02 0.08 0.03 -0.03 0.03 -0.01 0.00 0.00 7 1 -0.49 0.04 -0.42 -0.02 0.13 -0.13 -0.04 -0.02 -0.01 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 9 1 -0.17 0.01 -0.07 0.29 0.29 -0.07 -0.36 0.09 -0.15 10 1 0.16 -0.02 0.05 -0.26 -0.11 0.42 -0.27 0.05 -0.16 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.02 12 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 13 1 0.01 0.02 0.00 -0.12 -0.03 -0.05 -0.32 -0.07 -0.17 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 16 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 19 20 21 A A A Frequencies -- 1088.5844 1100.4980 1101.3442 Red. masses -- 1.5746 1.2367 1.3239 Frc consts -- 1.0994 0.8825 0.9462 IR Inten -- 0.1086 27.9130 7.2671 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.05 -0.03 0.01 -0.03 0.08 0.06 0.04 2 1 -0.36 0.22 0.02 0.20 -0.04 0.03 -0.37 -0.19 -0.18 3 1 0.21 -0.11 -0.35 0.07 0.04 0.12 -0.46 -0.02 -0.05 4 6 0.01 0.06 -0.08 -0.01 -0.03 0.03 -0.02 -0.03 0.00 5 1 0.01 0.21 0.02 -0.01 -0.10 -0.02 0.01 -0.10 -0.03 6 6 -0.02 0.06 0.08 0.01 -0.01 0.01 0.02 -0.04 -0.03 7 1 -0.01 0.21 -0.02 -0.01 -0.02 0.01 0.00 -0.14 0.04 8 6 -0.04 -0.09 -0.05 -0.08 0.04 -0.05 -0.02 0.04 0.00 9 1 0.37 0.23 -0.02 0.41 -0.13 0.16 0.05 -0.14 0.08 10 1 -0.20 -0.11 0.36 0.41 -0.03 0.10 0.21 0.02 -0.07 11 6 0.04 0.01 0.01 -0.01 0.00 -0.01 0.09 0.02 0.03 12 1 -0.19 -0.01 -0.04 0.19 0.08 0.07 -0.44 -0.09 -0.12 13 1 -0.11 -0.04 -0.06 0.16 0.04 0.08 -0.39 -0.13 -0.19 14 6 -0.04 0.01 -0.01 -0.07 0.01 -0.03 -0.05 0.01 -0.01 15 1 0.12 -0.04 0.06 0.40 -0.12 0.19 0.10 -0.04 0.04 16 1 0.20 -0.02 0.05 0.45 -0.11 0.13 0.10 0.02 0.01 22 23 24 A A A Frequencies -- 1170.5867 1208.2881 1267.9988 Red. masses -- 1.4780 1.1964 1.1694 Frc consts -- 1.1932 1.0292 1.1077 IR Inten -- 0.0808 0.2406 0.4088 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.17 -0.10 3 1 -0.02 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 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 -0.27 0.56 0.22 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 1 0.01 0.00 0.00 -0.21 -0.62 0.16 0.26 0.56 -0.22 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 10 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 13 1 0.12 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.13 0.46 0.10 0.04 -0.01 0.02 0.05 -0.01 0.02 16 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6997 1370.9676 1393.0702 Red. masses -- 1.1959 1.2503 1.1026 Frc consts -- 1.2912 1.3846 1.2607 IR Inten -- 0.0211 0.4090 0.7223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 2 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 3 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.02 0.40 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 0.15 -0.18 -0.13 -0.04 0.13 0.03 6 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 7 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 8 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 10 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 11 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 13 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.16 -0.11 14 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 0.09 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.16 0.11 16 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6400 1484.1455 1540.4581 Red. masses -- 1.1157 1.8373 3.7929 Frc consts -- 1.2804 2.3845 5.3029 IR Inten -- 0.3019 0.9738 3.6767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 2 1 -0.08 0.17 0.04 -0.03 0.42 0.07 -0.19 -0.03 -0.08 3 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 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 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 7 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.05 8 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.03 0.01 9 1 0.07 0.17 -0.04 -0.02 -0.42 0.07 -0.19 0.02 -0.08 10 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 11 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 12 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 13 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.09 -0.11 0.33 14 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 15 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 16 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.8036 1720.2767 3144.6099 Red. masses -- 6.6535 8.8649 1.0978 Frc consts -- 11.1936 15.4569 6.3960 IR Inten -- 3.8900 0.0637 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 -0.20 0.09 -0.14 -0.12 0.00 0.01 -0.01 2 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 3 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 4 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 -0.05 0.04 0.06 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 9 1 -0.07 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 10 1 0.04 -0.16 -0.16 0.08 0.11 -0.03 -0.01 -0.09 -0.01 11 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 13 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.35 14 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 15 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.24 -0.26 0.34 16 1 0.01 -0.01 0.01 0.03 0.03 -0.19 -0.06 0.24 0.37 34 35 36 A A A Frequencies -- 3149.0340 3150.5535 3174.1974 Red. masses -- 1.0937 1.0915 1.1088 Frc consts -- 6.3902 6.3834 6.5823 IR Inten -- 3.0319 0.7739 7.5638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.01 0.00 2 1 -0.15 -0.17 0.51 -0.14 -0.16 0.47 0.00 -0.01 0.02 3 1 0.04 -0.29 0.02 0.04 -0.29 0.02 0.01 -0.06 0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.13 0.12 -0.17 0.19 0.17 -0.24 0.02 0.02 -0.03 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.01 7 1 0.14 -0.13 -0.19 -0.18 0.16 0.23 0.05 -0.04 -0.06 8 6 0.01 -0.04 -0.05 -0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.16 0.18 0.54 0.13 -0.15 -0.44 0.00 0.00 0.00 10 1 0.04 0.31 0.02 -0.03 -0.26 -0.02 0.00 0.04 0.01 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 -0.06 12 1 0.00 0.02 -0.03 -0.02 -0.08 0.12 -0.05 -0.22 0.33 13 1 0.03 -0.03 -0.04 -0.08 0.09 0.11 -0.28 0.30 0.39 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 15 1 0.02 0.02 -0.03 0.08 0.09 -0.11 -0.28 -0.30 0.40 16 1 0.00 -0.01 -0.02 0.02 -0.08 -0.12 -0.05 0.22 0.34 37 38 39 A A A Frequencies -- 3174.6009 3183.4781 3187.1994 Red. masses -- 1.0850 1.0857 1.0504 Frc consts -- 6.4424 6.4829 6.2868 IR Inten -- 12.3430 42.3098 18.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 2 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 -0.02 -0.03 0.07 3 1 0.03 -0.21 0.02 0.01 -0.09 0.00 -0.01 0.08 -0.01 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 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.33 -0.29 -0.43 -0.35 0.30 0.45 -0.04 0.04 0.06 8 6 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 9 1 0.08 -0.08 -0.26 -0.07 0.07 0.22 -0.02 0.02 0.06 10 1 -0.03 -0.21 -0.02 0.01 0.08 0.00 -0.01 -0.07 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 12 1 0.00 -0.01 0.01 0.01 0.02 -0.04 -0.09 -0.29 0.50 13 1 0.01 -0.01 -0.01 -0.05 0.05 0.07 0.20 -0.19 -0.30 14 6 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 -0.04 -0.02 15 1 0.01 0.02 -0.02 -0.05 -0.05 0.07 0.19 0.18 -0.28 16 1 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.08 0.27 0.47 40 41 42 A A A Frequencies -- 3195.8526 3197.7720 3198.5557 Red. masses -- 1.0519 1.0550 1.0504 Frc consts -- 6.3301 6.3562 6.3318 IR Inten -- 2.7366 4.7422 39.7736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 2 1 -0.08 -0.11 0.26 -0.09 -0.13 0.31 -0.05 -0.07 0.17 3 1 -0.05 0.48 -0.07 -0.07 0.63 -0.09 -0.03 0.29 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 0.03 -0.02 -0.03 0.02 -0.02 -0.02 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.03 0.01 9 1 0.07 -0.10 -0.25 -0.08 0.11 0.26 0.07 -0.10 -0.23 10 1 0.05 0.46 0.07 -0.06 -0.57 -0.08 0.04 0.42 0.06 11 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 12 1 -0.05 -0.15 0.27 0.02 0.05 -0.10 0.06 0.19 -0.33 13 1 0.13 -0.13 -0.20 -0.07 0.06 0.09 -0.18 0.17 0.26 14 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 15 1 -0.14 -0.14 0.22 -0.02 -0.01 0.02 0.20 0.19 -0.29 16 1 0.05 -0.17 -0.29 0.00 0.00 -0.01 -0.07 0.20 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.34241 467.73225 735.32515 X 0.99964 -0.00218 -0.02691 Y 0.00217 1.00000 -0.00016 Z 0.02692 0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18518 0.11779 Rotational constants (GHZ): 4.37680 3.85849 2.45434 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.7 (Joules/Mol) 88.86919 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.89 354.80 391.90 561.06 607.52 (Kelvin) 727.85 906.09 986.21 1049.93 1175.40 1260.79 1318.19 1328.34 1350.07 1416.26 1428.18 1505.52 1566.23 1583.37 1584.59 1684.21 1738.45 1824.37 1947.67 1972.51 2004.31 2008.01 2135.35 2216.37 2431.25 2475.09 4524.39 4530.75 4532.94 4566.96 4567.54 4580.31 4585.66 4598.11 4600.87 4602.00 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= 0.259453 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 23.884 76.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.922 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 1.000 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.207485D-51 -51.683014 -119.004538 Total V=0 0.287394D+14 13.458478 30.989290 Vib (Bot) 0.526593D-64 -64.278525 -148.006774 Vib (Bot) 1 0.137791D+01 0.139222 0.320571 Vib (Bot) 2 0.792715D+00 -0.100883 -0.232291 Vib (Bot) 3 0.708656D+00 -0.149565 -0.344385 Vib (Bot) 4 0.460397D+00 -0.336868 -0.775667 Vib (Bot) 5 0.415132D+00 -0.381814 -0.879160 Vib (Bot) 6 0.323187D+00 -0.490547 -1.129526 Vib (V=0) 0.729401D+01 0.862967 1.987054 Vib (V=0) 1 0.196583D+01 0.293545 0.675913 Vib (V=0) 2 0.143723D+01 0.157526 0.362717 Vib (V=0) 3 0.136729D+01 0.135861 0.312831 Vib (V=0) 4 0.117968D+01 0.071764 0.165243 Vib (V=0) 5 0.114987D+01 0.060650 0.139651 Vib (V=0) 6 0.109536D+01 0.039556 0.091080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134807D+06 5.129714 11.811602 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018211 0.000080025 0.000025072 2 1 -0.000014314 0.000014495 0.000012544 3 1 0.000002299 0.000002512 -0.000013225 4 6 0.000031953 -0.000137054 -0.000117119 5 1 -0.000008069 -0.000004747 -0.000000520 6 6 0.000062345 0.000020451 0.000158758 7 1 0.000003324 0.000002470 -0.000004124 8 6 -0.000005034 0.000159000 -0.000044305 9 1 0.000030559 -0.000033038 -0.000045173 10 1 -0.000024011 -0.000013844 0.000003041 11 6 0.000021589 0.000020554 0.000019046 12 1 -0.000025098 -0.000006711 -0.000010327 13 1 -0.000008084 -0.000011284 0.000005115 14 6 -0.000023033 -0.000124961 -0.000009662 15 1 -0.000039477 0.000032265 -0.000022456 16 1 0.000013261 -0.000000132 0.000043336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159000 RMS 0.000051445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113853 RMS 0.000021517 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 --- -0.10613 0.00225 0.00770 0.01100 0.01109 Eigenvalues --- 0.01301 0.01422 0.01536 0.01678 0.01780 Eigenvalues --- 0.02080 0.02294 0.02423 0.02649 0.03179 Eigenvalues --- 0.03535 0.04388 0.04697 0.05409 0.05878 Eigenvalues --- 0.07195 0.07420 0.08514 0.09319 0.10607 Eigenvalues --- 0.11571 0.11625 0.16264 0.27184 0.27537 Eigenvalues --- 0.31114 0.33062 0.34687 0.35444 0.35993 Eigenvalues --- 0.36384 0.36707 0.36887 0.45467 0.59946 Eigenvalues --- 0.61171 0.72667 Eigenvectors required to have negative eigenvalues: R4 R12 D44 R5 A3 1 0.27397 0.24671 -0.22392 0.22227 -0.21005 R13 A7 D48 A18 A28 1 0.20692 0.20479 0.19706 -0.18623 0.18234 Angle between quadratic step and forces= 75.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089591 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 0.00001 0.00000 -0.00004 -0.00004 2.08015 R2 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07659 R3 2.61141 0.00008 0.00000 -0.00007 -0.00007 2.61134 R4 4.53949 -0.00002 0.00000 -0.00009 -0.00009 4.53940 R5 4.47549 0.00000 0.00000 0.00079 0.00079 4.47628 R6 2.08214 0.00000 0.00000 0.00004 0.00004 2.08218 R7 2.64099 -0.00011 0.00000 -0.00014 -0.00014 2.64085 R8 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R9 2.61122 0.00008 0.00000 0.00012 0.00012 2.61134 R10 2.08025 -0.00003 0.00000 -0.00011 -0.00011 2.08015 R11 2.07653 0.00000 0.00000 0.00007 0.00007 2.07659 R12 4.53990 -0.00003 0.00000 -0.00050 -0.00050 4.53940 R13 4.47706 -0.00003 0.00000 -0.00078 -0.00078 4.47628 R14 4.37589 -0.00002 0.00000 0.00019 0.00019 4.37608 R15 2.07814 -0.00002 0.00000 -0.00013 -0.00013 2.07801 R16 2.07918 0.00000 0.00000 -0.00007 -0.00007 2.07911 R17 2.61341 0.00003 0.00000 -0.00008 -0.00008 2.61333 R18 2.07897 0.00005 0.00000 0.00015 0.00015 2.07911 R19 2.07798 0.00000 0.00000 0.00003 0.00003 2.07801 A1 2.00264 -0.00001 0.00000 0.00001 0.00001 2.00265 A2 2.11586 0.00000 0.00000 0.00028 0.00028 2.11615 A3 2.01599 0.00001 0.00000 -0.00093 -0.00093 2.01506 A4 2.09424 0.00001 0.00000 0.00014 0.00014 2.09438 A5 1.47938 0.00000 0.00000 -0.00058 -0.00058 1.47880 A6 1.56525 -0.00002 0.00000 0.00038 0.00038 1.56563 A7 1.10648 -0.00001 0.00000 0.00084 0.00084 1.10732 A8 2.08837 -0.00001 0.00000 -0.00016 -0.00016 2.08820 A9 2.11473 0.00002 0.00000 0.00033 0.00033 2.11507 A10 2.06649 -0.00002 0.00000 -0.00014 -0.00014 2.06635 A11 2.06628 0.00000 0.00000 0.00007 0.00007 2.06635 A12 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11507 A13 2.08828 0.00000 0.00000 -0.00008 -0.00008 2.08820 A14 2.11578 0.00003 0.00000 0.00037 0.00037 2.11615 A15 2.09461 -0.00001 0.00000 -0.00023 -0.00023 2.09438 A16 1.56625 -0.00002 0.00000 -0.00062 -0.00062 1.56563 A17 2.00308 -0.00002 0.00000 -0.00043 -0.00043 2.00265 A18 2.01449 0.00003 0.00000 0.00057 0.00057 2.01506 A19 1.47803 0.00001 0.00000 0.00077 0.00077 1.47881 A20 1.10776 -0.00002 0.00000 -0.00044 -0.00044 1.10732 A21 1.40230 0.00000 0.00000 -0.00063 -0.00063 1.40166 A22 2.05861 0.00000 0.00000 -0.00150 -0.00150 2.05711 A23 1.28816 -0.00001 0.00000 -0.00105 -0.00105 1.28711 A24 1.72057 0.00001 0.00000 0.00104 0.00104 1.72161 A25 2.01181 0.00001 0.00000 0.00018 0.00018 2.01199 A26 2.09431 -0.00002 0.00000 0.00025 0.00025 2.09455 A27 2.09407 0.00001 0.00000 0.00017 0.00017 2.09424 A28 1.07916 0.00000 0.00000 0.00122 0.00122 1.08038 A29 1.72216 0.00001 0.00000 -0.00056 -0.00056 1.72160 A30 2.05640 0.00001 0.00000 0.00071 0.00071 2.05711 A31 2.09448 -0.00002 0.00000 -0.00024 -0.00024 2.09424 A32 2.09494 -0.00003 0.00000 -0.00039 -0.00039 2.09455 A33 2.01156 0.00004 0.00000 0.00043 0.00043 2.01199 A34 1.08095 -0.00002 0.00000 -0.00056 -0.00056 1.08038 D1 1.78587 0.00001 0.00000 -0.00035 -0.00035 1.78552 D2 -1.75046 0.00002 0.00000 0.00084 0.00084 -1.74962 D3 0.10634 0.00000 0.00000 0.00083 0.00083 0.10717 D4 -2.71632 0.00000 0.00000 -0.00019 -0.00019 -2.71651 D5 0.60455 0.00001 0.00000 -0.00036 -0.00036 0.60419 D6 0.01019 0.00001 0.00000 0.00104 0.00104 0.01123 D7 -2.95212 0.00002 0.00000 0.00087 0.00087 -2.95125 D8 1.47217 0.00001 0.00000 0.00058 0.00058 1.47275 D9 -1.49014 0.00001 0.00000 0.00041 0.00041 -1.48973 D10 -0.23397 -0.00001 0.00000 -0.00185 -0.00185 -0.23582 D11 -2.24036 0.00000 0.00000 -0.00147 -0.00147 -2.24183 D12 1.94557 -0.00001 0.00000 -0.00161 -0.00161 1.94396 D13 -0.23916 0.00000 0.00000 -0.00182 -0.00181 -0.24097 D14 -2.16656 -0.00001 0.00000 -0.00171 -0.00171 -2.16827 D15 2.04240 -0.00001 0.00000 -0.00162 -0.00162 2.04078 D16 2.96441 0.00000 0.00000 0.00026 0.00026 2.96467 D17 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D18 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D19 -2.96498 0.00000 0.00000 0.00031 0.00031 -2.96466 D20 -0.60409 -0.00002 0.00000 -0.00010 -0.00010 -0.60419 D21 2.95042 0.00001 0.00000 0.00084 0.00084 2.95126 D22 1.48944 0.00001 0.00000 0.00029 0.00029 1.48973 D23 2.71641 -0.00002 0.00000 0.00010 0.00010 2.71651 D24 -0.01227 0.00001 0.00000 0.00104 0.00104 -0.01123 D25 -1.47324 0.00001 0.00000 0.00049 0.00049 -1.47275 D26 1.74917 0.00001 0.00000 0.00046 0.00046 1.74963 D27 2.14140 0.00001 0.00000 0.00079 0.00079 2.14219 D28 -1.78512 -0.00001 0.00000 -0.00040 -0.00040 -1.78552 D29 -1.39289 -0.00001 0.00000 -0.00007 -0.00007 -1.39295 D30 -0.10778 0.00000 0.00000 0.00061 0.00061 -0.10717 D31 0.28446 0.00000 0.00000 0.00094 0.00094 0.28540 D32 -1.94232 -0.00002 0.00000 -0.00164 -0.00164 -1.94397 D33 0.23720 0.00000 0.00000 -0.00139 -0.00139 0.23581 D34 2.24326 -0.00001 0.00000 -0.00143 -0.00143 2.24183 D35 -2.03989 0.00002 0.00000 -0.00090 -0.00090 -2.04079 D36 0.24237 0.00000 0.00000 -0.00140 -0.00140 0.24097 D37 0.11032 0.00000 0.00000 0.00080 0.00080 0.11112 D38 1.58229 0.00000 0.00000 -0.00101 -0.00101 1.58127 D39 -1.98559 0.00000 0.00000 0.00048 0.00048 -1.98511 D40 -0.00135 0.00000 0.00000 0.00136 0.00136 0.00000 D41 1.32776 0.00001 0.00000 0.00153 0.00153 1.32929 D42 -2.25825 0.00000 0.00000 0.00115 0.00115 -2.25710 D43 2.25669 0.00001 0.00000 0.00042 0.00042 2.25711 D44 -2.69738 0.00001 0.00000 0.00059 0.00059 -2.69679 D45 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D46 -1.33127 0.00001 0.00000 0.00199 0.00199 -1.32928 D47 -0.00216 0.00001 0.00000 0.00216 0.00216 0.00000 D48 2.69501 0.00000 0.00000 0.00178 0.00178 2.69679 D49 -0.11174 0.00000 0.00000 0.00062 0.00062 -0.11112 D50 1.98499 0.00000 0.00000 0.00012 0.00012 1.98511 D51 -1.58088 -0.00002 0.00000 -0.00040 -0.00040 -1.58128 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 17:18:09 2015.